Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_tetrahydrofuran.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_tetrahydrofuran.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-31217.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= 31219. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 31-Dec-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, so lvent=tetrahydrofuran) ---------------------------------------------------------------------- 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=20,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 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=20,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00927 SCF Done: E(RwB97XD) = -1794.99425463 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09641 -24.85433 -24.84246 -19.27781 -14.54562 Alpha occ. eigenvalues -- -14.47972 -14.47667 -14.46419 -14.44730 -10.39825 Alpha occ. eigenvalues -- -10.39387 -10.38911 -10.38902 -10.36817 -10.35897 Alpha occ. eigenvalues -- -10.35491 -10.35407 -10.35182 -10.34771 -10.34623 Alpha occ. eigenvalues -- -10.34084 -10.33448 -10.33408 -10.33233 -10.33157 Alpha occ. eigenvalues -- -10.32507 -10.32503 -10.32232 -10.32194 -10.31837 Alpha occ. eigenvalues -- -10.29762 -8.11603 -6.06511 -6.06139 -6.05836 Alpha occ. eigenvalues -- -1.33959 -1.33323 -1.18972 -1.14706 -1.09259 Alpha occ. eigenvalues -- -1.01930 -1.01160 -0.98724 -0.98559 -0.94966 Alpha occ. eigenvalues -- -0.93149 -0.91880 -0.90526 -0.88172 -0.87113 Alpha occ. eigenvalues -- -0.86061 -0.84332 -0.83507 -0.77578 -0.76088 Alpha occ. eigenvalues -- -0.74545 -0.73269 -0.72724 -0.72223 -0.70350 Alpha occ. eigenvalues -- -0.69132 -0.68913 -0.65841 -0.65715 -0.63946 Alpha occ. eigenvalues -- -0.63277 -0.63079 -0.61665 -0.61002 -0.59548 Alpha occ. eigenvalues -- -0.58428 -0.57482 -0.57151 -0.56345 -0.55919 Alpha occ. eigenvalues -- -0.55287 -0.55161 -0.54055 -0.53474 -0.53353 Alpha occ. eigenvalues -- -0.52629 -0.52390 -0.52174 -0.51467 -0.51339 Alpha occ. eigenvalues -- -0.50475 -0.49849 -0.49447 -0.48784 -0.47360 Alpha occ. eigenvalues -- -0.47109 -0.46672 -0.46567 -0.45836 -0.45422 Alpha occ. eigenvalues -- -0.44831 -0.44763 -0.44232 -0.43214 -0.42744 Alpha occ. eigenvalues -- -0.42267 -0.41949 -0.38717 -0.38407 -0.37333 Alpha occ. eigenvalues -- -0.36926 -0.36892 -0.36716 -0.35206 -0.34571 Alpha occ. eigenvalues -- -0.34138 -0.32205 -0.30899 Alpha virt. eigenvalues -- -0.00318 0.03172 0.04361 0.04995 0.06373 Alpha virt. eigenvalues -- 0.07923 0.08153 0.10480 0.10561 0.12849 Alpha virt. eigenvalues -- 0.15213 0.16107 0.17266 0.17580 0.17983 Alpha virt. eigenvalues -- 0.19233 0.20011 0.20737 0.20817 0.21596 Alpha virt. eigenvalues -- 0.22402 0.22620 0.23048 0.23489 0.24397 Alpha virt. eigenvalues -- 0.24573 0.24738 0.25320 0.25565 0.25755 Alpha virt. eigenvalues -- 0.26083 0.26891 0.27230 0.27949 0.28843 Alpha virt. eigenvalues -- 0.29876 0.30238 0.30570 0.31201 0.32059 Alpha virt. eigenvalues -- 0.32457 0.33295 0.33990 0.34365 0.35602 Alpha virt. eigenvalues -- 0.36172 0.37357 0.37772 0.38206 0.39246 Alpha virt. eigenvalues -- 0.40175 0.40526 0.41570 0.42432 0.43926 Alpha virt. eigenvalues -- 0.44458 0.46300 0.46726 0.47423 0.48023 Alpha virt. eigenvalues -- 0.50969 0.51273 0.52259 0.54198 0.55339 Alpha virt. eigenvalues -- 0.56578 0.57050 0.57576 0.58195 0.58934 Alpha virt. eigenvalues -- 0.59494 0.60469 0.60782 0.60876 0.61752 Alpha virt. eigenvalues -- 0.61813 0.62646 0.62672 0.63592 0.64046 Alpha virt. eigenvalues -- 0.64375 0.64946 0.65326 0.65865 0.66074 Alpha virt. eigenvalues -- 0.66240 0.66546 0.66796 0.67500 0.67601 Alpha virt. eigenvalues -- 0.67865 0.68451 0.68878 0.69694 0.70132 Alpha virt. eigenvalues -- 0.71292 0.71443 0.72782 0.73071 0.73346 Alpha virt. eigenvalues -- 0.73557 0.74275 0.74655 0.75566 0.76539 Alpha virt. eigenvalues -- 0.77885 0.78149 0.78463 0.79658 0.80311 Alpha virt. eigenvalues -- 0.80744 0.81517 0.82091 0.83070 0.84673 Alpha virt. eigenvalues -- 0.84739 0.85551 0.86122 0.86357 0.86775 Alpha virt. eigenvalues -- 0.87193 0.87454 0.87961 0.88471 0.89322 Alpha virt. eigenvalues -- 0.89920 0.90226 0.90431 0.90774 0.91807 Alpha virt. eigenvalues -- 0.91863 0.92278 0.92795 0.93284 0.94120 Alpha virt. eigenvalues -- 0.94694 0.94977 0.95961 0.96180 0.96462 Alpha virt. eigenvalues -- 0.97014 0.97486 0.98148 0.98823 0.99727 Alpha virt. eigenvalues -- 1.00249 1.00416 1.01594 1.02159 1.02359 Alpha virt. eigenvalues -- 1.03620 1.04209 1.04386 1.05944 1.06929 Alpha virt. eigenvalues -- 1.07718 1.08699 1.09593 1.09869 1.10308 Alpha virt. eigenvalues -- 1.11998 1.13408 1.14625 1.16122 1.17914 Alpha virt. eigenvalues -- 1.18334 1.18695 1.19112 1.19806 1.21166 Alpha virt. eigenvalues -- 1.21628 1.23240 1.24405 1.25228 1.25927 Alpha virt. eigenvalues -- 1.26753 1.27753 1.28372 1.28785 1.30061 Alpha virt. eigenvalues -- 1.30654 1.31465 1.32694 1.34542 1.35136 Alpha virt. eigenvalues -- 1.36136 1.37197 1.37223 1.38815 1.39094 Alpha virt. eigenvalues -- 1.41122 1.41393 1.42552 1.43338 1.43955 Alpha virt. eigenvalues -- 1.44470 1.44950 1.45282 1.45826 1.45990 Alpha virt. eigenvalues -- 1.46463 1.47289 1.48601 1.49006 1.50440 Alpha virt. eigenvalues -- 1.51161 1.51445 1.52202 1.53681 1.54999 Alpha virt. eigenvalues -- 1.55085 1.56530 1.57614 1.58355 1.58478 Alpha virt. eigenvalues -- 1.59301 1.60024 1.60471 1.61982 1.62508 Alpha virt. eigenvalues -- 1.63659 1.65189 1.67754 1.68579 1.70674 Alpha virt. eigenvalues -- 1.71838 1.74437 1.75404 1.76169 1.77604 Alpha virt. eigenvalues -- 1.78090 1.81823 1.83316 1.83569 1.84268 Alpha virt. eigenvalues -- 1.84881 1.85451 1.86356 1.87276 1.88156 Alpha virt. eigenvalues -- 1.88292 1.88735 1.90018 1.90430 1.91296 Alpha virt. eigenvalues -- 1.91631 1.92524 1.93423 1.94346 1.95150 Alpha virt. eigenvalues -- 1.95453 1.96632 1.97042 1.98116 1.99074 Alpha virt. eigenvalues -- 1.99970 2.00395 2.01055 2.01751 2.01831 Alpha virt. eigenvalues -- 2.02539 2.02674 2.03256 2.03896 2.04572 Alpha virt. eigenvalues -- 2.04784 2.05257 2.05648 2.06563 2.07067 Alpha virt. eigenvalues -- 2.08726 2.09330 2.10172 2.11528 2.13346 Alpha virt. eigenvalues -- 2.13660 2.14626 2.15014 2.15640 2.16316 Alpha virt. eigenvalues -- 2.17683 2.18344 2.18434 2.19490 2.19681 Alpha virt. eigenvalues -- 2.20280 2.21937 2.22904 2.23781 2.24472 Alpha virt. eigenvalues -- 2.25166 2.26396 2.29323 2.30890 2.30952 Alpha virt. eigenvalues -- 2.31432 2.32434 2.33395 2.35019 2.35110 Alpha virt. eigenvalues -- 2.35962 2.36358 2.37033 2.37770 2.38442 Alpha virt. eigenvalues -- 2.39093 2.40548 2.40768 2.41367 2.41929 Alpha virt. eigenvalues -- 2.43493 2.43584 2.44374 2.45009 2.45626 Alpha virt. eigenvalues -- 2.47708 2.48060 2.48701 2.48950 2.49761 Alpha virt. eigenvalues -- 2.50036 2.51847 2.52865 2.53084 2.54224 Alpha virt. eigenvalues -- 2.55851 2.57055 2.57425 2.57944 2.58518 Alpha virt. eigenvalues -- 2.59198 2.59873 2.60591 2.61334 2.62396 Alpha virt. eigenvalues -- 2.64157 2.65348 2.65957 2.66159 2.67197 Alpha virt. eigenvalues -- 2.67441 2.68227 2.69928 2.70904 2.71464 Alpha virt. eigenvalues -- 2.72041 2.72963 2.73670 2.74143 2.74293 Alpha virt. eigenvalues -- 2.75035 2.77392 2.77713 2.78871 2.78971 Alpha virt. eigenvalues -- 2.80476 2.81693 2.83262 2.83950 2.84149 Alpha virt. eigenvalues -- 2.86009 2.86153 2.88397 2.89888 2.90648 Alpha virt. eigenvalues -- 2.91772 2.91909 2.93415 2.94665 2.96736 Alpha virt. eigenvalues -- 2.98069 2.99682 3.00350 3.01677 3.03111 Alpha virt. eigenvalues -- 3.04701 3.05734 3.10804 3.12518 3.13998 Alpha virt. eigenvalues -- 3.14716 3.15458 3.16929 3.17765 3.21738 Alpha virt. eigenvalues -- 3.23103 3.25862 3.26542 3.27780 3.30120 Alpha virt. eigenvalues -- 3.31993 3.33823 3.34826 3.38225 3.41973 Alpha virt. eigenvalues -- 3.44719 3.45395 3.47191 3.48248 3.54610 Alpha virt. eigenvalues -- 3.55738 3.56823 3.57420 3.57991 3.60174 Alpha virt. eigenvalues -- 3.61355 3.65880 3.67283 3.86122 3.88105 Alpha virt. eigenvalues -- 3.92614 4.03921 4.12294 4.14312 4.14856 Alpha virt. eigenvalues -- 4.18506 4.20080 4.21647 4.23861 4.24382 Alpha virt. eigenvalues -- 4.27190 4.31118 4.34233 4.35246 4.39299 Alpha virt. eigenvalues -- 4.42583 4.47020 4.49239 4.51130 4.52653 Alpha virt. eigenvalues -- 4.54479 4.56116 4.61604 4.72302 4.73031 Alpha virt. eigenvalues -- 4.77166 4.84145 4.95226 4.99651 5.40590 Alpha virt. eigenvalues -- 5.84618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.293656 -0.000069 0.000000 -0.000345 -0.000012 -0.000003 2 F -0.000069 9.104501 0.000000 0.000018 -0.000051 -0.000001 3 F 0.000000 0.000000 9.094659 0.000000 0.000000 0.000000 4 O -0.000345 0.000018 0.000000 8.230982 -0.002397 0.002817 5 N -0.000012 -0.000051 0.000000 -0.002397 6.708327 0.294757 6 N -0.000003 -0.000001 0.000000 0.002817 0.294757 6.768863 7 N 0.000000 0.000000 0.000000 -0.000074 -0.077716 -0.068931 8 N -0.082394 0.000000 0.000000 -0.015324 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 0.000350 -0.121244 0.484809 11 C 0.000000 0.000033 -0.000001 0.000903 0.387525 -0.105193 12 C 0.001335 -0.006271 0.000000 -0.057708 0.243299 -0.050679 13 C 0.001259 0.002479 -0.000031 0.232759 -0.053273 -0.002328 14 C -0.054061 -0.007738 0.000000 -0.048110 0.003850 -0.000003 15 C 0.000407 -0.000111 0.000000 -0.005199 -0.000090 0.000000 16 C 0.322462 0.000281 0.000000 -0.009198 0.000050 -0.000041 17 C 0.312338 0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.078469 0.000000 0.000000 0.000451 0.000000 -0.000004 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.003344 0.000000 0.000000 0.000079 0.000000 -0.000003 21 C 0.000196 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 -0.061190 0.003470 -0.052343 -0.004104 0.000059 27 C 0.000003 0.002722 -0.037113 -0.007145 0.000635 0.000027 28 C 0.000000 -0.000073 0.285335 0.000826 -0.000016 0.000001 29 C 0.000000 0.002873 -0.042353 -0.000005 0.000017 0.000000 30 C -0.000001 -0.042513 0.003212 -0.000059 0.000004 0.000001 31 C -0.000025 0.280814 0.000108 0.002828 -0.001067 -0.000013 32 H 0.000000 0.000000 0.000000 0.000003 0.004972 -0.045790 33 H 0.000000 -0.000118 -0.000001 0.000033 -0.042144 0.002839 34 H 0.000823 0.000001 0.000000 0.290378 -0.000706 0.002773 35 H -0.002061 0.016162 0.000000 0.003278 0.000002 -0.000002 36 H -0.026652 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000035 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 0.000094 0.000000 -0.000004 41 H 0.000000 -0.000013 -0.000826 0.015333 -0.000048 0.000010 42 H 0.000000 -0.000016 -0.000999 0.000000 0.000000 0.000000 43 H 0.000000 -0.000084 -0.000016 0.000000 0.000000 0.000000 44 H 0.000122 0.013753 0.000000 0.003131 -0.032448 0.002670 45 H -0.000953 0.000121 0.000000 -0.002178 -0.033643 0.005207 46 H 0.000128 -0.000005 0.000000 0.011528 -0.000002 0.000000 47 H 0.002376 -0.000002 0.000000 0.000171 0.000001 0.000000 48 H -0.000213 0.000060 0.000000 0.000029 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.082394 0.000000 0.000000 0.000000 0.001335 2 F 0.000000 0.000000 0.000000 0.000000 0.000033 -0.006271 3 F 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 4 O -0.000074 -0.015324 0.000000 0.000350 0.000903 -0.057708 5 N -0.077716 0.000005 0.000000 -0.121244 0.387525 0.243299 6 N -0.068931 -0.000042 0.000000 0.484809 -0.105193 -0.050679 7 N 6.742018 0.000000 0.000000 0.461298 0.518027 0.005618 8 N 0.000000 6.924956 0.000000 0.000000 -0.000003 -0.005880 9 N 0.000000 0.000000 6.688945 0.000000 0.000000 0.000000 10 C 0.461298 0.000000 0.000000 4.699661 -0.124200 0.008029 11 C 0.518027 -0.000003 0.000000 -0.124200 4.690965 -0.036072 12 C 0.005618 -0.005880 0.000000 0.008029 -0.036072 5.045059 13 C 0.000069 -0.002350 0.000000 0.000255 -0.004538 0.341080 14 C 0.000000 -0.060413 0.000000 0.000005 0.000140 -0.068285 15 C 0.000000 -0.004159 0.000000 0.000000 -0.000001 0.004817 16 C 0.000000 0.424836 0.000000 0.000001 -0.000009 -0.007227 17 C 0.000000 -0.103150 0.000000 0.000000 0.000000 -0.000082 18 C 0.000000 0.432906 0.000000 0.000000 0.000000 -0.000012 19 C 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0.000003 0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.523444 -0.019173 -0.000012 -0.000001 -0.000005 45 H 0.000000 -0.019173 0.517345 -0.000007 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000007 0.544140 -0.025732 -0.024797 47 H 0.000000 -0.000001 -0.000002 -0.025732 0.551356 -0.025303 48 H -0.000001 -0.000005 -0.000002 -0.024797 -0.025303 0.548204 Mulliken charges: 1 1 S 0.306918 2 F -0.305564 3 F -0.305444 4 O -0.595767 5 N -0.274479 6 N -0.291801 7 N -0.513154 8 N -0.514961 9 N -0.509276 10 C 0.180366 11 C 0.267074 12 C -0.105105 13 C 0.266326 14 C -0.153982 15 C -0.356047 16 C 0.071312 17 C -0.386181 18 C 0.259616 19 C 0.266827 20 C 0.073616 21 C -0.157139 22 C -0.119648 23 C 0.047478 24 C -0.116809 25 C -0.146521 26 C -0.038131 27 C -0.189901 28 C 0.363035 29 C -0.188804 30 C -0.180818 31 C 0.324175 32 H 0.162182 33 H 0.182118 34 H 0.349329 35 H 0.156507 36 H 0.203622 37 H 0.156564 38 H 0.174109 39 H 0.173917 40 H 0.164003 41 H 0.177790 42 H 0.171613 43 H 0.173992 44 H 0.173267 45 H 0.172874 46 H 0.146761 47 H 0.141608 48 H 0.142531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.306918 2 F -0.305564 3 F -0.305444 4 O -0.246438 5 N -0.274479 6 N -0.291801 7 N -0.513154 8 N -0.514961 9 N -0.509276 10 C 0.342547 11 C 0.449193 12 C 0.241037 13 C 0.266326 14 C 0.002525 15 C 0.074853 16 C 0.071312 17 C -0.182559 18 C 0.259616 19 C 0.266827 20 C 0.073616 21 C -0.000575 22 C 0.054461 23 C 0.047478 24 C 0.057108 25 C 0.017482 26 C -0.038131 27 C -0.012111 28 C 0.363035 29 C -0.017191 30 C -0.006826 31 C 0.324175 Electronic spatial extent (au): = 99839.3502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.5849 Y= 0.7468 Z= -2.9863 Tot= 11.0234 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.7203 YY= -189.8527 ZZ= -227.5236 XY= -86.8975 XZ= -80.5677 YZ= -6.7262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6453 YY= 15.5128 ZZ= -22.1581 XY= -86.8975 XZ= -80.5677 YZ= -6.7262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -286.3411 YYY= -4962.0182 ZZZ= -3816.7651 XYY= -905.7313 XXY= -1660.7937 XXZ= -1194.2458 XZZ= -912.3385 YZZ= -1535.9792 YYZ= -1181.3300 XYZ= -501.8858 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4086.2303 YYYY= -90954.6389 ZZZZ= -57608.3355 XXXY= -2123.2926 XXXZ= -2717.2415 YYYX= -10653.4764 YYYZ= -26617.1973 ZZZX= -11539.4453 ZZZY= -23540.5975 XXYY= -15942.1550 XXZZ= -10691.9884 YYZZ= -21338.2581 XXYZ= -8351.0121 YYXZ= -4462.5478 ZZXY= -4931.9355 N-N= 3.126861150996D+03 E-N=-1.045433134705D+04 KE= 1.781681744421D+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 0.000873564 -0.000499000 0.000468013 2 9 0.001241247 -0.000375529 -0.000577051 3 9 0.002763872 -0.000755364 -0.001453632 4 8 0.003039389 0.000143111 0.000700200 5 7 0.001214291 0.001790902 -0.001995667 6 7 0.000667179 0.001274429 -0.001208630 7 7 0.002522232 0.000080049 0.001099099 8 7 0.001883942 0.000143763 -0.000572364 9 7 0.000977041 -0.000494311 0.000813683 10 6 0.002551803 0.000118859 0.001569489 11 6 -0.004925194 -0.002450155 -0.000069881 12 6 -0.002603230 -0.000876837 -0.000117626 13 6 -0.002018787 0.000577779 -0.000816099 14 6 -0.000048316 0.000413395 0.000097054 15 6 0.000175391 0.000188409 -0.000145684 16 6 -0.001598009 0.000422516 0.000253424 17 6 -0.000124304 -0.000069487 -0.000042675 18 6 -0.000504880 0.000292442 -0.000125216 19 6 -0.001428058 0.000777582 -0.001331874 20 6 -0.000277016 -0.000007832 -0.000204601 21 6 -0.000758345 0.000560168 0.000807214 22 6 -0.000104349 -0.000053468 0.001440224 23 6 -0.000350318 0.000188584 -0.000261244 24 6 0.001540290 -0.000603403 -0.000670107 25 6 0.000435693 -0.000073999 -0.000342375 26 6 -0.000175712 0.000204963 0.000470968 27 6 0.000576215 0.000186200 -0.000359661 28 6 -0.003323951 0.000829079 0.001936442 29 6 0.000439634 -0.000077432 -0.000351388 30 6 -0.000176525 0.000045378 -0.000020958 31 6 -0.000899258 0.000284924 0.000368335 32 1 0.000345039 0.000024856 0.000214978 33 1 -0.000233205 -0.000010203 0.000369245 34 1 -0.001469577 -0.001391589 0.000581046 35 1 0.000331599 -0.000342968 0.000151548 36 1 -0.000340305 0.000194043 0.000032502 37 1 0.000222773 -0.000353088 0.000169474 38 1 -0.000498319 0.000208640 -0.000143042 39 1 -0.000148607 0.000031791 -0.000427357 40 1 0.000333563 -0.000278628 0.000092844 41 1 -0.000026419 -0.000209216 -0.000414282 42 1 -0.000350434 0.000140178 -0.000040832 43 1 0.000230886 -0.000010487 -0.000190421 44 1 0.000515870 -0.000259620 0.000521070 45 1 -0.000458631 0.000164969 -0.000305990 46 1 -0.000028456 -0.000382880 0.000065201 47 1 0.000199532 0.000326140 0.000031810 48 1 -0.000210839 -0.000037652 -0.000065207 ------------------------------------------------------------------- Cartesian Forces: Max 0.004925194 RMS 0.000991555 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 0.004215260 RMS 0.000632022 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=-6.35964285D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05078765 RMS(Int)= 0.00056556 Iteration 2 RMS(Cart)= 0.00097370 RMS(Int)= 0.00000672 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28198 -0.00047 0.00000 -0.00151 -0.00150 3.28048 R2 3.24919 -0.00067 0.00000 -0.00211 -0.00212 3.24707 R3 2.56398 -0.00141 0.00000 -0.00262 -0.00262 2.56136 R4 2.53176 0.00320 0.00000 0.00558 0.00558 2.53734 R5 2.64582 0.00220 0.00000 0.00481 0.00481 2.65063 R6 1.83465 0.00123 0.00000 0.00232 0.00232 1.83696 R7 2.55406 0.00159 0.00000 0.00261 0.00261 2.55667 R8 2.54686 -0.00265 0.00000 -0.00496 -0.00497 2.54189 R9 2.72712 0.00226 0.00000 0.00577 0.00577 2.73290 R10 2.49337 0.00029 0.00000 0.00050 0.00051 2.49388 R11 2.56884 0.00016 0.00000 0.00061 0.00061 2.56945 R12 2.48905 0.00422 0.00000 0.00685 0.00685 2.49590 R13 2.45895 0.00071 0.00000 0.00112 0.00112 2.46007 R14 2.60627 0.00046 0.00000 0.00102 0.00102 2.60729 R15 2.19046 0.00136 0.00000 0.00106 0.00106 2.19152 R16 2.04147 0.00041 0.00000 0.00113 0.00113 2.04260 R17 2.04243 -0.00015 0.00000 -0.00040 -0.00040 2.04203 R18 2.93646 -0.00007 0.00000 -0.00025 -0.00025 2.93621 R19 2.06243 -0.00067 0.00000 -0.00194 -0.00194 2.06049 R20 2.06140 -0.00029 0.00000 -0.00083 -0.00083 2.06057 R21 2.95663 -0.00076 0.00000 -0.00287 -0.00287 2.95376 R22 2.88398 0.00070 0.00000 0.00235 0.00235 2.88633 R23 2.90128 -0.00001 0.00000 -0.00002 -0.00002 2.90126 R24 2.84594 -0.00016 0.00000 -0.00051 -0.00051 2.84543 R25 2.06534 -0.00049 0.00000 -0.00142 -0.00142 2.06391 R26 2.06286 0.00020 0.00000 0.00057 0.00057 2.06343 R27 2.06510 -0.00034 0.00000 -0.00098 -0.00098 2.06412 R28 2.06424 0.00005 0.00000 0.00014 0.00014 2.06439 R29 2.58114 0.00017 0.00000 0.00033 0.00032 2.58147 R30 2.04012 0.00016 0.00000 0.00045 0.00045 2.04057 R31 2.78666 -0.00003 0.00000 -0.00009 -0.00009 2.78657 R32 2.71440 -0.00074 0.00000 -0.00184 -0.00184 2.71256 R33 2.64389 0.00101 0.00000 0.00220 0.00220 2.64609 R34 2.64309 0.00115 0.00000 0.00250 0.00250 2.64559 R35 2.61818 -0.00013 0.00000 -0.00027 -0.00027 2.61791 R36 2.05020 -0.00026 0.00000 -0.00074 -0.00074 2.04946 R37 2.64339 0.00095 0.00000 0.00209 0.00209 2.64547 R38 2.04863 -0.00006 0.00000 -0.00018 -0.00018 2.04845 R39 2.64239 0.00077 0.00000 0.00168 0.00168 2.64407 R40 2.61935 -0.00025 0.00000 -0.00053 -0.00053 2.61882 R41 2.04866 0.00002 0.00000 0.00005 0.00005 2.04871 R42 2.04781 -0.00004 0.00000 -0.00012 -0.00012 2.04769 R43 2.63299 0.00060 0.00000 0.00131 0.00131 2.63430 R44 2.63539 0.00012 0.00000 0.00029 0.00029 2.63568 R45 2.61883 -0.00014 0.00000 -0.00030 -0.00030 2.61853 R46 2.04404 -0.00007 0.00000 -0.00019 -0.00019 2.04385 R47 2.61830 -0.00011 0.00000 -0.00027 -0.00027 2.61803 R48 2.62728 -0.00019 0.00000 -0.00042 -0.00043 2.62685 R49 2.04695 0.00004 0.00000 0.00013 0.00013 2.04708 R50 2.61533 0.00028 0.00000 0.00059 0.00059 2.61592 R51 2.04763 -0.00010 0.00000 -0.00029 -0.00029 2.04733 A1 1.56145 0.00029 0.00000 0.00075 0.00076 1.56221 A2 1.87134 -0.00135 0.00000 -0.00839 -0.00839 1.86296 A3 1.91273 -0.00047 0.00000 -0.00259 -0.00259 1.91014 A4 2.10222 0.00155 0.00000 0.00663 0.00663 2.10885 A5 2.26537 -0.00108 0.00000 -0.00390 -0.00390 2.26146 A6 1.78472 0.00209 0.00000 0.00781 0.00781 1.79253 A7 1.78436 0.00086 0.00000 0.00509 0.00509 1.78945 A8 1.95936 -0.00084 0.00000 -0.00294 -0.00293 1.95642 A9 2.01332 -0.00216 0.00000 -0.00893 -0.00893 2.00439 A10 2.12115 0.00107 0.00000 0.00440 0.00440 2.12555 A11 2.14869 0.00109 0.00000 0.00453 0.00453 2.15322 A12 1.92959 -0.00032 0.00000 -0.00135 -0.00135 1.92824 A13 2.14378 -0.00013 0.00000 -0.00114 -0.00114 2.14264 A14 2.20981 0.00045 0.00000 0.00248 0.00248 2.21229 A15 1.95475 -0.00081 0.00000 -0.00326 -0.00326 1.95150 A16 1.91005 -0.00015 0.00000 -0.00332 -0.00332 1.90672 A17 1.85274 0.00070 0.00000 0.00640 0.00641 1.85914 A18 1.92627 0.00062 0.00000 0.00280 0.00279 1.92907 A19 1.91850 -0.00001 0.00000 0.00054 0.00054 1.91904 A20 1.89951 -0.00035 0.00000 -0.00313 -0.00313 1.89638 A21 1.91925 -0.00001 0.00000 -0.00348 -0.00352 1.91573 A22 1.92851 -0.00058 0.00000 -0.00681 -0.00685 1.92167 A23 1.86480 0.00044 0.00000 0.00666 0.00667 1.87147 A24 1.91815 -0.00019 0.00000 -0.00377 -0.00380 1.91435 A25 1.90535 -0.00015 0.00000 0.00177 0.00178 1.90712 A26 1.92703 0.00052 0.00000 0.00597 0.00599 1.93302 A27 1.94076 0.00045 0.00000 0.00103 0.00102 1.94179 A28 1.92785 -0.00124 0.00000 -0.00959 -0.00959 1.91827 A29 1.88491 0.00039 0.00000 0.00461 0.00461 1.88952 A30 1.91599 0.00052 0.00000 0.00106 0.00105 1.91704 A31 1.90447 -0.00039 0.00000 0.00037 0.00037 1.90483 A32 1.88872 0.00027 0.00000 0.00273 0.00274 1.89145 A33 1.91817 0.00038 0.00000 0.00311 0.00310 1.92128 A34 1.92969 -0.00039 0.00000 -0.00353 -0.00353 1.92616 A35 1.92758 0.00010 0.00000 0.00100 0.00100 1.92857 A36 1.90096 -0.00008 0.00000 -0.00121 -0.00121 1.89975 A37 1.89416 -0.00001 0.00000 0.00204 0.00204 1.89620 A38 1.89258 0.00000 0.00000 -0.00140 -0.00140 1.89117 A39 1.98432 0.00029 0.00000 0.00129 0.00128 1.98560 A40 2.13796 0.00096 0.00000 0.00381 0.00379 2.14175 A41 2.16085 -0.00125 0.00000 -0.00499 -0.00501 2.15584 A42 1.92640 -0.00017 0.00000 -0.00098 -0.00099 1.92542 A43 2.11384 -0.00026 0.00000 -0.00161 -0.00161 2.11222 A44 2.24262 0.00043 0.00000 0.00271 0.00270 2.24532 A45 1.99315 0.00044 0.00000 0.00188 0.00188 1.99503 A46 2.08162 -0.00021 0.00000 -0.00089 -0.00089 2.08073 A47 2.20833 -0.00023 0.00000 -0.00096 -0.00096 2.20737 A48 2.11509 -0.00029 0.00000 -0.00123 -0.00123 2.11385 A49 2.09031 -0.00016 0.00000 -0.00069 -0.00069 2.08962 A50 2.07778 0.00045 0.00000 0.00192 0.00192 2.07971 A51 2.10724 -0.00029 0.00000 -0.00115 -0.00115 2.10609 A52 2.09721 0.00047 0.00000 0.00259 0.00259 2.09980 A53 2.07852 -0.00017 0.00000 -0.00137 -0.00138 2.07714 A54 2.09037 -0.00052 0.00000 -0.00217 -0.00217 2.08820 A55 2.10238 -0.00031 0.00000 -0.00244 -0.00244 2.09995 A56 2.09038 0.00083 0.00000 0.00462 0.00462 2.09500 A57 2.09327 -0.00040 0.00000 -0.00167 -0.00167 2.09160 A58 2.09652 -0.00071 0.00000 -0.00292 -0.00292 2.09360 A59 2.09339 0.00112 0.00000 0.00460 0.00460 2.09798 A60 2.09188 -0.00079 0.00000 -0.00345 -0.00345 2.08842 A61 2.09026 0.00085 0.00000 0.00457 0.00457 2.09484 A62 2.10104 -0.00006 0.00000 -0.00112 -0.00112 2.09992 A63 2.10563 0.00004 0.00000 0.00027 0.00027 2.10590 A64 2.08163 0.00042 0.00000 0.00262 0.00262 2.08425 A65 2.09592 -0.00046 0.00000 -0.00289 -0.00289 2.09302 A66 2.09692 0.00067 0.00000 0.00265 0.00265 2.09958 A67 2.14021 -0.00008 0.00000 -0.00035 -0.00035 2.13986 A68 2.04539 -0.00059 0.00000 -0.00218 -0.00218 2.04322 A69 2.09382 0.00004 0.00000 0.00022 0.00022 2.09404 A70 2.08578 0.00031 0.00000 0.00198 0.00197 2.08776 A71 2.10350 -0.00035 0.00000 -0.00212 -0.00213 2.10136 A72 2.07273 -0.00055 0.00000 -0.00215 -0.00216 2.07057 A73 2.07572 0.00010 0.00000 0.00044 0.00043 2.07616 A74 2.13474 0.00045 0.00000 0.00172 0.00172 2.13646 A75 2.06482 -0.00032 0.00000 -0.00156 -0.00156 2.06326 A76 2.09709 0.00054 0.00000 0.00315 0.00315 2.10025 A77 2.12127 -0.00022 0.00000 -0.00159 -0.00159 2.11968 A78 2.08097 0.00006 0.00000 0.00026 0.00026 2.08123 A79 2.12118 -0.00032 0.00000 -0.00191 -0.00191 2.11928 A80 2.08104 0.00026 0.00000 0.00165 0.00165 2.08268 A81 2.08582 -0.00039 0.00000 -0.00162 -0.00162 2.08420 A82 2.05068 0.00003 0.00000 0.00007 0.00007 2.05075 A83 2.14663 0.00036 0.00000 0.00154 0.00154 2.14817 A84 3.13964 0.00009 0.00000 0.00559 0.00559 3.14523 A85 3.14479 -0.00013 0.00000 -0.00754 -0.00754 3.13726 D1 -0.00131 -0.00002 0.00000 -0.00245 -0.00246 -0.00376 D2 3.12954 0.00011 0.00000 0.00790 0.00793 3.13747 D3 0.00867 0.00002 0.00000 0.00153 0.00153 0.01020 D4 -3.10762 -0.00008 0.00000 -0.00284 -0.00283 -3.11045 D5 1.16519 0.00067 0.00000 0.04615 0.04616 1.21135 D6 -0.95532 0.00130 0.00000 0.05763 0.05761 -0.89772 D7 -3.05225 0.00073 0.00000 0.05022 0.05022 -3.00202 D8 0.00816 -0.00002 0.00000 -0.00144 -0.00144 0.00672 D9 3.07611 -0.00006 0.00000 0.00011 0.00011 3.07622 D10 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-0.00144 -0.00144 0.01211 D29 -3.14096 0.00003 0.00000 0.00115 0.00115 -3.13981 D30 0.90420 0.00081 0.00000 0.06344 0.06344 0.96763 D31 3.03089 -0.00005 0.00000 0.05022 0.05022 3.08111 D32 -1.13638 0.00038 0.00000 0.05635 0.05636 -1.08003 D33 3.03694 0.00050 0.00000 0.05891 0.05891 3.09585 D34 -1.11955 -0.00036 0.00000 0.04569 0.04569 -1.07386 D35 0.99636 0.00006 0.00000 0.05183 0.05182 1.04818 D36 -1.15090 0.00045 0.00000 0.05714 0.05714 -1.09376 D37 0.97579 -0.00041 0.00000 0.04393 0.04393 1.01972 D38 3.09170 0.00002 0.00000 0.05006 0.05006 -3.14142 D39 -1.02002 -0.00041 0.00000 -0.01723 -0.01721 -1.03723 D40 1.11179 -0.00030 0.00000 -0.02181 -0.02179 1.09000 D41 -3.10905 -0.00044 0.00000 -0.02121 -0.02120 -3.13026 D42 -3.14118 0.00011 0.00000 -0.00593 -0.00594 3.13606 D43 -1.00937 0.00023 0.00000 -0.01052 -0.01052 -1.01990 D44 1.05297 0.00008 0.00000 -0.00992 -0.00994 1.04304 D45 1.03914 0.00010 0.00000 -0.00952 -0.00952 1.02962 D46 -3.11223 0.00021 0.00000 -0.01411 -0.01410 -3.12633 D47 -1.04989 0.00006 0.00000 -0.01350 -0.01351 -1.06340 D48 -0.04286 0.00003 0.00000 0.02293 0.02294 -0.01991 D49 3.13875 -0.00002 0.00000 0.01914 0.01915 -3.12529 D50 2.03195 0.00018 0.00000 0.02351 0.02351 2.05546 D51 -1.06963 0.00013 0.00000 0.01972 0.01971 -1.04992 D52 -2.14073 0.00017 0.00000 0.02373 0.02372 -2.11700 D53 1.04087 0.00012 0.00000 0.01994 0.01993 1.06080 D54 0.99882 -0.00032 0.00000 0.00248 0.00248 1.00130 D55 3.09793 -0.00042 0.00000 0.00072 0.00072 3.09864 D56 -1.09051 -0.00061 0.00000 -0.00266 -0.00267 -1.09318 D57 -1.13986 0.00059 0.00000 0.01320 0.01321 -1.12665 D58 0.95925 0.00049 0.00000 0.01144 0.01144 0.97070 D59 3.05400 0.00030 0.00000 0.00806 0.00806 3.06206 D60 3.07618 0.00018 0.00000 0.00904 0.00904 3.08522 D61 -1.10790 0.00008 0.00000 0.00728 0.00728 -1.10062 D62 0.98685 -0.00011 0.00000 0.00390 0.00389 0.99074 D63 2.36171 0.00007 0.00000 0.02309 0.02308 2.38479 D64 -0.79173 0.00022 0.00000 0.03454 0.03454 -0.75719 D65 -1.77517 0.00016 0.00000 0.01868 0.01868 -1.75649 D66 1.35458 0.00031 0.00000 0.03013 0.03013 1.38471 D67 0.30169 0.00015 0.00000 0.02136 0.02136 0.32305 D68 -2.85174 0.00030 0.00000 0.03281 0.03281 -2.81893 D69 -0.01425 -0.00002 0.00000 -0.00043 -0.00044 -0.01469 D70 3.14137 -0.00006 0.00000 -0.00325 -0.00325 3.13812 D71 3.09966 0.00008 0.00000 0.00426 0.00427 3.10393 D72 -0.02790 0.00004 0.00000 0.00145 0.00145 -0.02645 D73 2.82320 0.00000 0.00000 0.00144 0.00144 2.82464 D74 -0.31869 0.00004 0.00000 0.00312 0.00312 -0.31558 D75 -0.33306 0.00005 0.00000 0.00440 0.00440 -0.32866 D76 2.80823 0.00008 0.00000 0.00608 0.00608 2.81431 D77 3.12740 0.00005 0.00000 0.00256 0.00256 3.12996 D78 -0.03672 0.00012 0.00000 0.00594 0.00594 -0.03078 D79 -0.01389 0.00002 0.00000 0.00089 0.00089 -0.01300 D80 3.10517 0.00009 0.00000 0.00427 0.00428 3.10945 D81 -3.13093 -0.00006 0.00000 -0.00290 -0.00290 -3.13383 D82 0.00600 -0.00008 0.00000 -0.00395 -0.00395 0.00205 D83 0.01037 -0.00003 0.00000 -0.00126 -0.00126 0.00911 D84 -3.13589 -0.00005 0.00000 -0.00231 -0.00231 -3.13819 D85 0.00731 0.00001 0.00000 0.00044 0.00043 0.00774 D86 3.13822 0.00003 0.00000 0.00133 0.00133 3.13955 D87 -3.11199 -0.00007 0.00000 -0.00296 -0.00296 -3.11495 D88 0.01891 -0.00005 0.00000 -0.00206 -0.00206 0.01685 D89 3.14113 -0.00003 0.00000 -0.00141 -0.00141 3.13972 D90 0.00293 -0.00003 0.00000 -0.00142 -0.00142 0.00150 D91 0.01015 -0.00005 0.00000 -0.00226 -0.00226 0.00789 D92 -3.12806 -0.00005 0.00000 -0.00227 -0.00227 -3.13033 D93 3.13860 0.00002 0.00000 0.00105 0.00105 3.13964 D94 -0.00124 0.00005 0.00000 0.00242 0.00242 0.00119 D95 -0.00639 0.00002 0.00000 0.00106 0.00106 -0.00533 D96 3.13696 0.00005 0.00000 0.00244 0.00244 3.13940 D97 -0.00033 0.00001 0.00000 0.00028 0.00028 -0.00005 D98 -3.13722 0.00003 0.00000 0.00133 0.00132 -3.13590 D99 3.13949 -0.00002 0.00000 -0.00109 -0.00109 3.13840 D100 0.00260 0.00000 0.00000 -0.00005 -0.00005 0.00255 D101 -3.10381 -0.00005 0.00000 -0.00320 -0.00320 -3.10701 D102 0.02415 0.00010 0.00000 0.00343 0.00343 0.02758 D103 -0.00010 0.00000 0.00000 0.00042 0.00042 0.00033 D104 3.12786 0.00015 0.00000 0.00705 0.00706 3.13492 D105 -0.02941 0.00009 0.00000 0.00451 0.00451 -0.02490 D106 3.10098 0.00007 0.00000 0.00331 0.00331 3.10429 D107 -3.13211 0.00002 0.00000 0.00072 0.00072 -3.13138 D108 -0.00172 0.00000 0.00000 -0.00048 -0.00048 -0.00219 D109 3.14152 -0.00003 0.00000 -0.00123 -0.00123 3.14029 D110 0.00192 0.00000 0.00000 -0.00019 -0.00019 0.00173 D111 0.01371 -0.00018 0.00000 -0.00796 -0.00795 0.00576 D112 -3.12590 -0.00016 0.00000 -0.00691 -0.00691 -3.13281 D113 -3.14151 0.00003 0.00000 0.00102 0.00102 -3.14049 D114 -0.00195 0.00004 0.00000 0.00181 0.00181 -0.00014 D115 -0.00191 0.00000 0.00000 -0.00003 -0.00002 -0.00193 D116 3.13765 0.00002 0.00000 0.00076 0.00077 3.13842 D117 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 D118 3.14141 -0.00001 0.00000 -0.00051 -0.00051 3.14090 D119 -3.13942 -0.00002 0.00000 -0.00082 -0.00082 -3.14024 D120 0.00188 -0.00003 0.00000 -0.00132 -0.00132 0.00056 D121 3.13233 -0.00002 0.00000 -0.00091 -0.00091 3.13141 D122 0.00172 0.00000 0.00000 0.00028 0.00028 0.00200 D123 -0.00898 -0.00001 0.00000 -0.00043 -0.00043 -0.00941 D124 -3.13959 0.00002 0.00000 0.00076 0.00076 -3.13882 Item Value Threshold Converged? Maximum Force 0.004215 0.000002 NO RMS Force 0.000632 0.000001 NO Maximum Displacement 0.201974 0.000006 NO RMS Displacement 0.050834 0.000004 NO Predicted change in Energy=-3.326100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.009702 7.884819 6.658045 2 9 0 -1.987655 10.856650 2.858903 3 9 0 2.401289 9.469068 -0.001050 4 8 0 1.045299 8.356430 4.460399 5 7 0 1.108401 11.132420 5.097413 6 7 0 2.134850 10.870660 5.939019 7 7 0 2.713869 12.482588 4.467759 8 7 0 -0.516398 7.356377 6.473796 9 7 0 3.818218 4.357208 11.979939 10 6 0 3.069894 11.704649 5.524562 11 6 0 1.475896 12.090107 4.227294 12 6 0 -0.114324 10.362520 5.157839 13 6 0 -0.080376 9.148103 4.189199 14 6 0 -1.384609 8.303341 4.358052 15 6 0 -1.392278 7.095805 3.409957 16 6 0 -1.511022 7.834710 5.783410 17 6 0 -2.217176 7.210446 8.025378 18 6 0 -0.894645 7.003636 7.752906 19 6 0 3.018100 4.805276 11.270044 20 6 0 0.113000 6.444937 8.673187 21 6 0 -0.103601 6.422925 10.056409 22 6 0 0.843433 5.883338 10.911470 23 6 0 2.032956 5.363277 10.387678 24 6 0 2.265506 5.389665 9.008209 25 6 0 1.309198 5.927713 8.161762 26 6 0 0.056107 9.651908 2.753775 27 6 0 1.175116 9.315207 1.993694 28 6 0 1.312023 9.809428 0.706420 29 6 0 0.369135 10.642666 0.126749 30 6 0 -0.751908 10.986274 0.873401 31 6 0 -0.887016 10.489324 2.158324 32 1 0 4.037755 11.758112 6.002811 33 1 0 0.817484 12.463407 3.456042 34 1 0 0.891084 7.936786 5.323564 35 1 0 -2.239202 8.943753 4.129159 36 1 0 -2.761736 6.989129 8.931186 37 1 0 -1.010338 6.845567 10.475213 38 1 0 0.670690 5.870967 11.981540 39 1 0 3.188614 4.987958 8.605907 40 1 0 1.482569 5.945515 7.092279 41 1 0 1.935541 8.673211 2.417215 42 1 0 0.511604 11.012091 -0.881562 43 1 0 -1.521157 11.634806 0.471628 44 1 0 -0.959584 11.011698 4.927624 45 1 0 -0.211474 10.015125 6.186851 46 1 0 -0.512095 6.474394 3.587190 47 1 0 -2.288429 6.492286 3.570463 48 1 0 -1.382271 7.426727 2.368906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.930501 0.000000 3 F 8.725377 5.419182 0.000000 4 O 4.636281 4.244373 4.793871 0.000000 5 N 5.471860 3.830475 5.516577 2.848840 0.000000 6 N 5.991549 5.146101 6.108999 3.113646 1.352929 7 N 7.661338 5.228424 5.399005 4.450771 2.190193 8 N 2.555340 5.242515 7.409453 2.737293 4.335078 9 N 9.348107 12.615237 13.102782 8.956916 10.030741 10 C 7.268932 5.779588 5.998103 4.054874 2.087428 11 C 6.611625 3.923021 5.060147 3.765647 1.345111 12 C 4.095465 3.006433 5.808674 2.419823 1.446186 13 C 4.033862 2.885573 4.880559 1.402655 2.485066 14 C 2.847113 3.021672 5.890137 2.432642 3.842582 15 C 3.713311 3.847349 5.626588 2.938432 5.039361 16 C 1.735955 4.232262 7.171978 2.925291 4.266950 17 C 1.718278 6.327713 9.531796 4.966497 5.917290 18 C 2.539424 6.323896 8.778688 4.053891 5.301952 19 C 8.190758 11.507563 12.213475 7.929307 9.043289 20 C 3.985639 7.594857 9.466996 4.719170 5.979086 21 C 4.704406 8.660928 10.803052 6.031064 6.945497 22 C 6.078175 9.878904 11.591698 6.911820 7.837495 23 C 6.759936 10.150119 11.176710 6.713201 7.881923 24 C 6.291016 9.262358 9.890738 5.565355 7.043610 25 C 4.974367 7.955123 8.964672 4.434906 6.043139 26 C 5.269262 2.374746 3.622480 2.359943 2.965110 27 C 6.427665 3.623224 2.346524 2.649668 3.597191 28 C 7.602847 4.076485 1.342705 4.034193 4.590489 29 C 7.853667 3.614541 2.350173 4.946170 5.049146 30 C 6.941092 2.342240 3.606831 4.797144 4.617833 31 C 5.615757 1.355413 4.064082 3.685462 3.610195 32 H 8.068357 6.855826 6.630542 4.785945 3.129273 33 H 6.772271 3.287407 4.840040 4.234135 2.133134 34 H 4.123066 4.784067 5.742831 0.972078 3.210988 35 H 2.847855 2.309979 6.234479 3.353001 4.115122 36 H 2.455793 7.240825 10.610927 6.029176 6.844168 37 H 4.432638 8.663263 11.325813 6.533478 7.196311 38 H 6.777941 10.730626 12.630271 7.930032 8.675579 39 H 7.113726 9.708932 9.735499 5.755488 7.375040 40 H 4.912226 7.354126 7.973379 3.595901 5.569871 41 H 6.562136 4.511536 2.588110 2.251107 3.730326 42 H 8.889606 4.501281 2.593671 5.989484 6.009891 43 H 7.385792 2.553865 4.505488 5.765826 5.344610 44 H 4.120037 2.315292 6.161737 3.359807 2.078453 45 H 3.548282 3.865000 6.739052 2.703957 2.043843 46 H 4.202081 4.681009 5.507390 2.594230 5.157905 47 H 3.463026 4.432207 6.603816 3.921831 5.949863 48 H 4.610325 3.517238 4.909498 3.336434 5.232625 6 7 8 9 10 6 N 0.000000 7 N 2.257916 0.000000 8 N 4.434556 6.382543 0.000000 9 N 9.041653 11.120892 7.622436 0.000000 10 C 1.319704 1.359697 5.715768 9.809015 0.000000 11 C 2.202561 1.320773 5.605730 11.197665 2.091007 12 C 2.434591 3.601330 3.306101 9.903015 3.474916 13 C 3.307007 4.359379 2.935947 9.942200 4.271220 14 C 4.634347 5.854542 2.475258 10.036659 5.724704 15 C 5.752071 6.855423 3.197214 10.396816 6.754552 16 C 4.746956 6.417431 1.301811 8.882049 6.002352 17 C 6.057243 8.047816 2.306804 7.759220 7.375978 18 C 5.236592 7.337062 1.379716 6.861667 6.540842 19 C 8.123351 10.261811 6.481110 1.159700 8.978563 20 C 5.581269 7.804061 2.462556 5.387195 6.805999 21 C 6.461107 8.711525 3.725164 4.831958 7.648877 22 C 7.160056 9.411166 4.869490 3.509992 8.237935 23 C 7.080411 9.284055 5.078398 2.595117 8.058421 24 C 6.283176 8.433640 4.246198 3.508285 7.256849 25 C 5.482245 7.654093 2.867597 4.831164 6.589982 26 C 3.994035 4.244313 4.408604 11.283148 4.579729 27 C 4.348116 4.303610 5.173930 11.458308 4.665473 28 C 5.402162 4.822720 6.528646 12.771060 5.467766 29 C 6.078833 5.265687 7.202005 13.852843 6.128482 30 C 5.831572 5.212483 6.678027 13.718081 6.062634 31 C 4.854971 4.719424 5.345654 12.498247 5.335326 32 H 2.100640 2.152655 6.351174 9.515652 1.080896 33 H 3.230708 2.149468 6.080119 12.139674 3.150847 34 H 3.245513 4.971847 1.908119 8.104864 4.357110 35 H 5.110861 6.096796 3.314384 10.925360 6.144607 36 H 6.927908 8.948884 3.348907 7.714772 8.237058 37 H 6.831591 9.040754 4.064018 5.636585 8.047852 38 H 7.978267 10.214941 5.826736 3.492621 9.026660 39 H 6.544378 8.574330 4.886964 3.489747 7.390719 40 H 5.100247 7.151050 2.523672 5.645104 6.176160 41 H 4.155913 4.395666 4.919543 10.659177 4.486868 42 H 7.012508 5.968884 8.277822 14.853935 6.932742 43 H 6.621380 5.884152 7.439121 14.625785 6.827501 44 H 3.258579 3.983623 3.993549 10.809476 4.131974 45 H 2.509701 4.195388 2.691516 9.044905 3.749732 46 H 5.644871 6.876092 3.018345 9.678446 6.628697 47 H 6.659251 7.855689 3.509429 10.609854 7.726504 48 H 6.080833 6.837053 4.195809 11.350727 6.934015 11 12 13 14 15 11 C 0.000000 12 C 2.525722 0.000000 13 C 3.328486 1.553777 0.000000 14 C 4.747545 2.548235 1.563061 0.000000 15 C 5.817002 3.919143 2.557388 1.535281 0.000000 16 C 5.426931 2.954984 2.512620 1.505736 2.488646 17 C 7.202452 4.751877 4.799657 3.916231 4.689959 18 C 6.627337 4.315712 4.238134 3.668014 4.372338 19 C 10.249268 8.834822 8.865612 8.910440 9.299405 20 C 7.313781 5.268472 5.239336 4.931215 5.512810 21 C 8.281929 6.286216 6.469258 6.135814 6.803586 22 C 9.143424 7.354226 7.530010 7.332658 7.920933 23 C 9.138430 7.546818 7.563877 7.528619 7.963823 24 C 8.269012 6.724450 6.546135 6.590660 6.901502 25 C 7.313202 5.542335 5.299348 5.231483 5.589460 26 C 3.183061 2.512676 1.527380 2.543227 3.010325 27 C 3.574844 3.573700 2.534644 3.628533 3.677371 28 C 4.198203 4.706964 3.808658 4.782734 4.688935 29 C 4.487145 5.062023 4.351928 5.143150 5.144148 30 C 4.174944 4.376299 3.850239 4.443111 4.688277 31 C 3.525123 3.100036 2.563980 3.140848 3.652101 32 H 3.134614 4.461101 5.201955 6.636468 7.612178 33 H 1.080596 2.859739 3.512109 4.792597 5.804854 34 H 4.335192 2.631063 1.922969 2.499071 3.095623 35 H 4.869407 2.754304 2.169307 1.092176 2.156257 36 H 8.130443 5.711979 5.859805 4.953503 5.689532 37 H 8.527781 6.437877 6.758734 6.299591 7.079996 38 H 9.972682 8.206898 8.486713 8.261855 8.901017 39 H 8.517404 7.189192 6.892055 7.067560 7.240545 40 H 6.779690 5.079572 4.596438 4.610428 4.811175 41 H 3.893949 3.816639 2.725686 3.863553 3.814200 42 H 5.309651 6.106398 5.434842 6.195685 6.113853 43 H 4.826453 5.055538 4.698923 5.120703 5.408597 44 H 2.754086 1.090365 2.188896 2.800045 4.221937 45 H 3.315514 1.090407 2.181634 2.766036 4.198555 46 H 5.991500 4.212206 2.774440 2.168076 1.091918 47 H 6.777697 4.714362 3.508803 2.171891 1.092284 48 H 5.776664 4.243197 2.823391 2.173744 1.092427 16 17 18 19 20 16 C 0.000000 17 C 2.432032 0.000000 18 C 2.224751 1.366053 0.000000 19 C 7.732630 6.612171 5.701984 0.000000 20 C 3.594402 2.536804 1.474587 4.227501 0.000000 21 C 4.715134 3.035206 2.503818 3.719505 1.400252 22 C 5.970621 4.411130 3.775250 2.453562 2.420504 23 C 6.314036 5.201549 4.266573 1.435425 2.792079 24 C 5.535317 4.937169 3.763940 2.454344 2.420563 25 C 4.152931 3.754906 2.486302 3.720434 1.399988 26 C 3.864815 6.238458 5.736601 10.236703 6.732558 27 C 4.875362 7.233179 6.541849 10.477916 7.347255 28 C 6.135546 8.530950 7.899039 11.812807 8.730798 29 C 6.589190 8.992079 8.543883 12.855550 9.525131 30 C 5.883604 8.219164 7.950432 12.669170 9.066888 31 C 4.536255 6.851474 6.591617 11.427238 7.733080 32 H 6.799276 7.993510 7.070817 8.782105 7.124917 33 H 5.680090 7.594840 7.155664 11.160122 7.996054 34 H 2.447855 4.181944 3.156153 7.049197 3.748466 35 H 2.120558 4.264430 4.324746 9.785625 5.694306 36 H 3.491102 1.079822 2.207847 6.606510 2.937144 37 H 4.821007 2.755229 2.729346 4.585069 2.160947 38 H 6.858058 5.077911 4.649146 2.674370 3.403772 39 H 6.177141 5.873587 4.632879 2.675831 3.403927 40 H 3.774094 4.019806 2.684622 4.594750 2.150445 41 H 4.890107 7.129953 6.266341 9.721391 6.886511 42 H 7.655627 10.061428 9.622852 13.873306 10.597688 43 H 6.531146 8.781717 8.652009 13.559245 9.842295 44 H 3.336121 5.062325 4.904181 9.724604 6.002914 45 H 2.570175 3.907588 3.462415 7.963135 4.362727 46 H 2.769782 4.811090 4.216589 8.618264 5.124350 47 H 2.702517 4.512993 4.438124 9.502043 5.639760 48 H 3.441201 5.721847 5.422568 10.269642 6.553145 21 22 23 24 25 21 C 0.000000 22 C 1.385337 0.000000 23 C 2.407794 1.399923 0.000000 24 C 2.789089 2.426604 1.399182 0.000000 25 C 2.414731 2.789230 2.407720 1.385819 0.000000 26 C 7.986257 9.020532 8.976456 7.884549 6.684773 27 C 8.660703 9.561091 9.317328 8.111858 7.038334 28 C 10.044635 10.944260 10.677770 9.453208 8.405347 29 C 10.799437 11.797727 11.658770 10.491452 9.363543 30 C 10.274828 11.373122 11.397150 10.324821 9.108095 31 C 8.917908 10.041271 10.125456 9.103067 7.853210 32 H 7.876973 8.295276 8.008758 7.261570 6.789672 33 H 8.994480 9.943913 9.996840 9.108302 8.068512 34 H 5.067642 5.953454 5.794141 4.685453 3.502365 35 H 6.785842 8.054100 8.380943 7.531870 6.160319 36 H 2.941496 4.259290 5.268191 5.276114 4.276813 37 H 1.084525 2.133700 3.386220 3.873359 3.402170 38 H 2.147164 1.083994 2.157293 3.408194 3.873192 39 H 3.873211 3.408401 2.156645 1.084133 2.147698 40 H 3.395574 3.872800 3.391398 2.143070 1.083590 41 H 8.220655 9.007134 8.630958 7.371008 6.397646 42 H 11.877632 12.864285 12.697220 11.510666 10.405228 43 H 11.001873 12.151584 12.259358 11.234493 9.985989 44 H 6.934982 8.084390 8.406673 7.658958 6.438472 45 H 5.281005 6.364473 6.657635 5.957379 4.787447 46 H 6.482307 7.472073 7.345645 6.187015 4.954056 47 H 6.844398 8.004360 8.150059 7.177965 5.860179 48 H 7.857501 8.961653 8.956691 7.844504 6.561115 26 27 28 29 30 26 C 0.000000 27 C 1.394012 0.000000 28 C 2.407031 1.385668 0.000000 29 C 2.825040 2.428423 1.385403 0.000000 30 C 2.443200 2.785847 2.381735 1.390069 0.000000 31 C 1.394743 2.378664 2.721407 2.393476 1.384283 32 H 5.553904 5.498682 6.267275 7.016487 7.060273 33 H 2.996232 3.489631 3.853388 3.821035 3.363770 34 H 3.200413 3.615072 5.000200 5.882270 5.639393 35 H 2.767961 4.044225 5.007568 5.070406 4.121152 36 H 7.293220 8.308926 9.601895 10.033385 9.216533 37 H 8.284532 9.100082 10.469344 11.109078 10.459782 38 H 9.991240 10.577064 11.960398 12.782649 12.311819 39 H 8.112489 8.154791 9.442991 10.574559 10.549842 40 H 5.881731 6.119225 7.465796 8.474760 8.311232 41 H 2.145551 1.081561 2.146296 3.402736 3.867299 42 H 3.908100 3.403934 2.146801 1.083265 2.162643 43 H 3.409962 3.868736 3.378467 2.162518 1.083402 44 H 2.757949 4.005368 4.942087 4.995005 4.059618 45 H 3.462592 4.471586 5.691967 6.120110 5.428439 46 H 3.333771 3.668260 4.769560 5.488690 5.270600 47 H 4.018338 4.738273 5.671810 6.012276 5.461773 48 H 2.677403 3.201152 3.962367 4.293828 3.912067 31 32 33 34 35 31 C 0.000000 32 H 6.375208 0.000000 33 H 2.913142 4.165768 0.000000 34 H 4.437999 4.996544 4.897280 0.000000 35 H 2.846294 7.129613 4.710030 3.498468 0.000000 36 H 7.850962 8.806343 8.529698 5.220737 5.210860 37 H 9.080904 8.343784 9.174412 5.598720 6.795947 38 H 10.965912 9.041062 10.778030 6.974584 8.920166 39 H 9.404632 7.302885 9.382202 4.974737 8.071603 40 H 7.113722 6.442220 7.493162 2.728253 5.623263 41 H 3.366321 5.176139 4.085927 3.174913 4.520223 42 H 3.386788 7.770771 4.584179 6.935784 6.078839 43 H 2.135231 7.842875 3.881050 6.560148 4.597270 44 H 2.819071 5.165904 2.725984 3.610654 2.559563 45 H 4.112207 4.596501 3.809220 2.506071 3.081171 46 H 4.278070 7.379298 6.136225 2.668800 3.061758 47 H 4.464796 8.582881 6.731573 3.907589 2.514807 48 H 3.109522 7.832168 5.602584 3.762753 2.476730 36 37 38 39 40 36 H 0.000000 37 H 2.339236 0.000000 38 H 4.726150 2.458601 0.000000 39 H 6.286268 4.957440 4.302852 0.000000 40 H 4.741818 4.297549 4.956771 2.473575 0.000000 41 H 8.205630 8.772105 10.046329 7.311032 5.431549 42 H 11.099055 12.192316 13.853370 11.552863 9.497110 43 H 9.730647 11.102679 13.057722 11.512125 9.231653 44 H 5.954605 6.937937 8.879337 8.186742 6.026280 45 H 4.815793 5.392062 7.178487 6.533363 4.500145 46 H 5.821008 6.915987 8.498718 6.410324 4.067437 47 H 5.404464 7.030925 8.938045 7.590567 5.188697 48 H 6.719966 8.135620 9.951772 8.108069 5.719402 41 42 43 44 45 41 H 0.000000 42 H 4.287177 0.000000 43 H 4.950264 2.520122 0.000000 44 H 4.489145 5.992582 4.534262 0.000000 45 H 4.540987 7.174904 6.082961 1.771575 0.000000 46 H 3.492071 6.450458 6.111857 4.752277 4.402884 47 H 4.891660 6.934648 6.052850 4.902326 4.854856 48 H 3.544564 5.196840 4.618104 4.424672 4.758916 46 47 48 46 H 0.000000 47 H 1.776503 0.000000 48 H 1.774362 1.771451 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2325659 0.0735240 0.0657916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.6379945614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3130.5953718091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.039548 -0.015022 0.019475 Rot= 0.999999 0.000614 0.000466 -0.000738 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1107 585. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3623 725. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99440225 A.U. after 11 cycles NFock= 11 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 0.000823379 -0.000402430 -0.000420772 2 9 0.000074302 -0.000497746 -0.000000507 3 9 0.000791713 -0.000271011 -0.000445503 4 8 0.002430099 0.001976514 -0.002760185 5 7 0.002371551 0.000718232 0.000761900 6 7 -0.000307822 -0.001258725 0.001200806 7 7 0.000618985 0.001197870 -0.000593480 8 7 -0.001012355 -0.001080206 0.001218939 9 7 -0.000137475 -0.000167284 0.000149853 10 6 -0.002278753 -0.000025843 -0.001373140 11 6 0.000109133 -0.000319037 0.000635544 12 6 -0.000318649 -0.000061506 -0.000413618 13 6 -0.000273114 0.000199910 0.000130107 14 6 0.000518947 -0.000019574 -0.000538381 15 6 -0.000232037 0.000010227 -0.000093637 16 6 -0.002219964 0.001035405 0.000158079 17 6 0.000432445 0.000038363 -0.000192066 18 6 0.000127473 -0.000234696 0.000700234 19 6 0.000435032 0.000267246 -0.000225302 20 6 0.000203661 -0.000102155 0.000000169 21 6 -0.000120463 0.000082885 -0.000301348 22 6 0.000390422 -0.000199660 0.000056089 23 6 -0.000523259 0.000018347 0.000074089 24 6 0.000314437 -0.000188804 0.000236837 25 6 -0.000430146 0.000278306 0.000073329 26 6 -0.000112852 -0.000504029 0.000222009 27 6 -0.000090386 -0.000161536 0.000140320 28 6 -0.001191433 0.000433203 0.000824253 29 6 0.000451804 -0.000124438 -0.000268858 30 6 -0.000077003 -0.000045697 0.000127375 31 6 -0.000561391 -0.000250072 0.000221045 32 1 -0.000202419 -0.000063118 -0.000082140 33 1 0.000352558 0.000248980 0.000007989 34 1 -0.000517109 -0.001037716 0.001287440 35 1 -0.000139084 0.000218701 -0.000190822 36 1 -0.000019992 0.000055979 -0.000098817 37 1 0.000016485 -0.000046642 -0.000010459 38 1 0.000005531 -0.000003422 -0.000075492 39 1 -0.000089926 0.000026699 0.000034944 40 1 0.000076733 -0.000123583 0.000038356 41 1 0.000066540 -0.000094416 0.000061441 42 1 -0.000107353 0.000032601 0.000047837 43 1 0.000024244 0.000014340 -0.000041268 44 1 0.000320670 0.000377843 -0.000104537 45 1 0.000154580 0.000086719 -0.000224632 46 1 -0.000044195 0.000007628 -0.000008901 47 1 -0.000083047 -0.000087105 -0.000016356 48 1 -0.000020502 0.000044453 0.000071237 ------------------------------------------------------------------- Cartesian Forces: Max 0.002760185 RMS 0.000642264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002788032 RMS 0.000560313 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.48D-04 DEPred=-3.33D-04 R= 4.44D-01 Trust test= 4.44D-01 RLast= 2.16D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00225 0.00262 0.00299 0.00469 0.00709 Eigenvalues --- 0.01041 0.01102 0.01266 0.01364 0.01484 Eigenvalues --- 0.01607 0.01632 0.01704 0.01711 0.01797 Eigenvalues --- 0.02024 0.02101 0.02108 0.02157 0.02163 Eigenvalues --- 0.02184 0.02191 0.02192 0.02206 0.02216 Eigenvalues --- 0.02220 0.02225 0.02231 0.02245 0.02251 Eigenvalues --- 0.02260 0.02262 0.02273 0.02277 0.02375 Eigenvalues --- 0.02460 0.02519 0.02553 0.04227 0.04396 Eigenvalues --- 0.04650 0.05163 0.05385 0.05584 0.05612 Eigenvalues --- 0.05807 0.06558 0.07274 0.09453 0.12643 Eigenvalues --- 0.15328 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 0.16006 0.16403 Eigenvalues --- 0.17274 0.17534 0.18681 0.21976 0.22117 Eigenvalues --- 0.22383 0.22868 0.23409 0.23530 0.23672 Eigenvalues --- 0.23846 0.24401 0.24542 0.24723 0.24970 Eigenvalues --- 0.24989 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26102 0.27279 0.28931 0.28998 Eigenvalues --- 0.30698 0.31225 0.32816 0.33941 0.34486 Eigenvalues --- 0.34541 0.34587 0.34629 0.34679 0.35023 Eigenvalues --- 0.35273 0.35409 0.35504 0.35518 0.35556 Eigenvalues --- 0.35571 0.35615 0.35807 0.35891 0.36029 Eigenvalues --- 0.36164 0.38428 0.40112 0.41967 0.42594 Eigenvalues --- 0.43168 0.43279 0.44833 0.45835 0.46008 Eigenvalues --- 0.46806 0.46850 0.46940 0.47132 0.47500 Eigenvalues --- 0.47925 0.48106 0.48262 0.49665 0.51815 Eigenvalues --- 0.52605 0.53650 0.54029 0.56330 0.59178 Eigenvalues --- 0.62092 0.64290 1.28238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.61535733D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.63516 0.36484 Iteration 1 RMS(Cart)= 0.05640838 RMS(Int)= 0.00058665 Iteration 2 RMS(Cart)= 0.00106862 RMS(Int)= 0.00000675 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28048 -0.00084 0.00055 -0.00300 -0.00244 3.27804 R2 3.24707 0.00013 0.00077 -0.00180 -0.00103 3.24604 R3 2.56136 -0.00020 0.00096 -0.00266 -0.00170 2.55966 R4 2.53734 0.00095 -0.00204 0.00621 0.00417 2.54152 R5 2.65063 0.00072 -0.00176 0.00545 0.00370 2.65433 R6 1.83696 0.00167 -0.00084 0.00414 0.00329 1.84025 R7 2.55667 -0.00096 -0.00095 0.00130 0.00035 2.55701 R8 2.54189 0.00028 0.00181 -0.00425 -0.00243 2.53946 R9 2.73290 0.00079 -0.00211 0.00663 0.00452 2.73742 R10 2.49388 0.00005 -0.00018 0.00050 0.00031 2.49419 R11 2.56945 -0.00011 -0.00022 0.00042 0.00020 2.56965 R12 2.49590 -0.00076 -0.00250 0.00557 0.00308 2.49898 R13 2.46007 0.00106 -0.00041 0.00210 0.00169 2.46176 R14 2.60729 0.00015 -0.00037 0.00116 0.00078 2.60807 R15 2.19152 0.00006 -0.00039 0.00101 0.00062 2.19214 R16 2.04260 -0.00022 -0.00041 0.00065 0.00024 2.04284 R17 2.04203 -0.00013 0.00015 -0.00061 -0.00046 2.04157 R18 2.93621 0.00058 0.00009 0.00112 0.00121 2.93742 R19 2.06049 0.00000 0.00071 -0.00180 -0.00109 2.05940 R20 2.06057 -0.00025 0.00030 -0.00123 -0.00093 2.05964 R21 2.95376 0.00181 0.00105 0.00170 0.00275 2.95650 R22 2.88633 -0.00138 -0.00086 -0.00077 -0.00163 2.88470 R23 2.90126 0.00006 0.00001 0.00010 0.00011 2.90137 R24 2.84543 0.00172 0.00019 0.00297 0.00315 2.84858 R25 2.06391 0.00028 0.00052 -0.00081 -0.00029 2.06363 R26 2.06343 -0.00004 -0.00021 0.00045 0.00025 2.06367 R27 2.06412 0.00011 0.00036 -0.00070 -0.00034 2.06377 R28 2.06439 -0.00005 -0.00005 0.00003 -0.00002 2.06437 R29 2.58147 -0.00049 -0.00012 -0.00036 -0.00048 2.58098 R30 2.04057 -0.00008 -0.00016 0.00026 0.00010 2.04067 R31 2.78657 0.00019 0.00003 0.00026 0.00029 2.78686 R32 2.71256 0.00012 0.00067 -0.00151 -0.00084 2.71172 R33 2.64609 -0.00015 -0.00080 0.00183 0.00103 2.64712 R34 2.64559 -0.00018 -0.00091 0.00207 0.00116 2.64676 R35 2.61791 0.00025 0.00010 0.00008 0.00017 2.61808 R36 2.04946 -0.00004 0.00027 -0.00075 -0.00048 2.04898 R37 2.64547 -0.00031 -0.00076 0.00149 0.00073 2.64620 R38 2.04845 -0.00008 0.00007 -0.00030 -0.00023 2.04822 R39 2.64407 -0.00018 -0.00061 0.00130 0.00068 2.64475 R40 2.61882 0.00027 0.00019 -0.00012 0.00007 2.61889 R41 2.04871 -0.00010 -0.00002 -0.00013 -0.00015 2.04856 R42 2.04769 -0.00003 0.00004 -0.00016 -0.00012 2.04757 R43 2.63430 -0.00045 -0.00048 0.00056 0.00008 2.63438 R44 2.63568 -0.00037 -0.00011 -0.00026 -0.00037 2.63531 R45 2.61853 -0.00022 0.00011 -0.00058 -0.00047 2.61806 R46 2.04385 0.00013 0.00007 0.00005 0.00012 2.04398 R47 2.61803 -0.00007 0.00010 -0.00030 -0.00021 2.61782 R48 2.62685 0.00024 0.00016 -0.00003 0.00012 2.62697 R49 2.04708 -0.00005 -0.00005 0.00003 -0.00001 2.04706 R50 2.61592 0.00000 -0.00021 0.00055 0.00034 2.61625 R51 2.04733 0.00001 0.00011 -0.00026 -0.00015 2.04718 A1 1.56221 0.00064 -0.00028 0.00221 0.00194 1.56415 A2 1.86296 -0.00012 0.00306 -0.00823 -0.00517 1.85779 A3 1.91014 0.00078 0.00095 -0.00038 0.00056 1.91070 A4 2.10885 -0.00060 -0.00242 0.00476 0.00233 2.11118 A5 2.26146 -0.00018 0.00142 -0.00391 -0.00249 2.25898 A6 1.79253 -0.00161 -0.00285 0.00290 0.00005 1.79258 A7 1.78945 -0.00139 -0.00186 0.00094 -0.00091 1.78854 A8 1.95642 0.00097 0.00107 0.00001 0.00108 1.95750 A9 2.00439 0.00184 0.00326 -0.00316 0.00009 2.00448 A10 2.12555 -0.00097 -0.00160 0.00132 -0.00029 2.12526 A11 2.15322 -0.00087 -0.00165 0.00184 0.00018 2.15341 A12 1.92824 0.00038 0.00049 -0.00028 0.00022 1.92845 A13 2.14264 0.00023 0.00041 0.00009 0.00050 2.14314 A14 2.21229 -0.00060 -0.00090 0.00015 -0.00076 2.21153 A15 1.95150 0.00132 0.00119 0.00083 0.00202 1.95352 A16 1.90672 -0.00059 0.00121 -0.00379 -0.00259 1.90414 A17 1.85914 -0.00059 -0.00234 0.00207 -0.00027 1.85887 A18 1.92907 0.00007 -0.00102 0.00527 0.00425 1.93332 A19 1.91904 -0.00051 -0.00020 -0.00226 -0.00246 1.91658 A20 1.89638 0.00025 0.00114 -0.00238 -0.00124 1.89514 A21 1.91573 -0.00076 0.00128 -0.00269 -0.00140 1.91433 A22 1.92167 0.00195 0.00250 0.00533 0.00785 1.92951 A23 1.87147 -0.00067 -0.00244 0.00068 -0.00174 1.86973 A24 1.91435 0.00003 0.00139 -0.00156 -0.00017 1.91418 A25 1.90712 0.00122 -0.00065 0.00278 0.00213 1.90925 A26 1.93302 -0.00179 -0.00218 -0.00452 -0.00670 1.92632 A27 1.94179 -0.00068 -0.00037 0.00213 0.00173 1.94351 A28 1.91827 0.00279 0.00350 0.00695 0.01044 1.92870 A29 1.88952 -0.00089 -0.00168 -0.00315 -0.00482 1.88470 A30 1.91704 -0.00106 -0.00038 0.00139 0.00097 1.91800 A31 1.90483 0.00055 -0.00013 -0.00395 -0.00408 1.90075 A32 1.89145 -0.00072 -0.00100 -0.00369 -0.00468 1.88677 A33 1.92128 0.00003 -0.00113 0.00303 0.00190 1.92318 A34 1.92616 0.00008 0.00129 -0.00295 -0.00166 1.92450 A35 1.92857 -0.00011 -0.00036 0.00044 0.00008 1.92865 A36 1.89975 -0.00004 0.00044 -0.00116 -0.00072 1.89903 A37 1.89620 0.00003 -0.00074 0.00199 0.00125 1.89745 A38 1.89117 0.00000 0.00051 -0.00137 -0.00086 1.89032 A39 1.98560 -0.00110 -0.00047 -0.00141 -0.00191 1.98369 A40 2.14175 -0.00066 -0.00138 0.00170 0.00028 2.14203 A41 2.15584 0.00176 0.00183 -0.00029 0.00150 2.15733 A42 1.92542 0.00016 0.00036 -0.00075 -0.00040 1.92501 A43 2.11222 -0.00016 0.00059 -0.00192 -0.00133 2.11089 A44 2.24532 0.00000 -0.00099 0.00270 0.00172 2.24704 A45 1.99503 -0.00066 -0.00069 -0.00003 -0.00073 1.99431 A46 2.08073 0.00043 0.00033 0.00030 0.00063 2.08136 A47 2.20737 0.00024 0.00035 -0.00025 0.00010 2.20748 A48 2.11385 -0.00012 0.00045 -0.00144 -0.00099 2.11286 A49 2.08962 0.00026 0.00025 0.00003 0.00028 2.08991 A50 2.07971 -0.00015 -0.00070 0.00141 0.00070 2.08041 A51 2.10609 0.00007 0.00042 -0.00087 -0.00045 2.10564 A52 2.09980 -0.00003 -0.00094 0.00232 0.00138 2.10117 A53 2.07714 -0.00004 0.00050 -0.00140 -0.00090 2.07625 A54 2.08820 0.00004 0.00079 -0.00193 -0.00114 2.08706 A55 2.09995 -0.00002 0.00089 -0.00232 -0.00143 2.09852 A56 2.09500 -0.00001 -0.00168 0.00426 0.00257 2.09757 A57 2.09160 0.00012 0.00061 -0.00124 -0.00063 2.09097 A58 2.09360 -0.00009 0.00107 -0.00291 -0.00184 2.09176 A59 2.09798 -0.00003 -0.00168 0.00415 0.00247 2.10045 A60 2.08842 0.00000 0.00126 -0.00321 -0.00195 2.08647 A61 2.09484 0.00000 -0.00167 0.00424 0.00257 2.09741 A62 2.09992 0.00000 0.00041 -0.00103 -0.00062 2.09930 A63 2.10590 0.00008 -0.00010 0.00049 0.00039 2.10629 A64 2.08425 0.00009 -0.00095 0.00282 0.00187 2.08612 A65 2.09302 -0.00017 0.00106 -0.00332 -0.00226 2.09076 A66 2.09958 0.00002 -0.00097 0.00266 0.00167 2.10125 A67 2.13986 -0.00052 0.00013 -0.00149 -0.00138 2.13848 A68 2.04322 0.00050 0.00079 -0.00078 0.00000 2.04321 A69 2.09404 -0.00029 -0.00008 -0.00074 -0.00082 2.09323 A70 2.08776 0.00012 -0.00072 0.00219 0.00147 2.08923 A71 2.10136 0.00017 0.00078 -0.00143 -0.00065 2.10072 A72 2.07057 -0.00018 0.00079 -0.00247 -0.00168 2.06889 A73 2.07616 -0.00001 -0.00016 0.00036 0.00020 2.07636 A74 2.13646 0.00018 -0.00063 0.00211 0.00148 2.13793 A75 2.06326 -0.00010 0.00057 -0.00157 -0.00100 2.06226 A76 2.10025 0.00016 -0.00115 0.00343 0.00228 2.10253 A77 2.11968 -0.00007 0.00058 -0.00186 -0.00128 2.11840 A78 2.08123 -0.00010 -0.00009 0.00007 -0.00002 2.08120 A79 2.11928 0.00000 0.00070 -0.00188 -0.00119 2.11809 A80 2.08268 0.00010 -0.00060 0.00181 0.00121 2.08389 A81 2.08420 -0.00027 0.00059 -0.00216 -0.00157 2.08262 A82 2.05075 0.00047 -0.00003 0.00131 0.00128 2.05203 A83 2.14817 -0.00020 -0.00056 0.00090 0.00033 2.14851 A84 3.14523 -0.00036 -0.00204 -0.00902 -0.01106 3.13417 A85 3.13726 0.00034 0.00275 0.00646 0.00921 3.14646 D1 -0.00376 0.00020 0.00090 0.00729 0.00818 0.00442 D2 3.13747 -0.00024 -0.00289 -0.00513 -0.00802 3.12945 D3 0.01020 -0.00013 -0.00056 -0.00497 -0.00553 0.00467 D4 -3.11045 -0.00006 0.00103 -0.00602 -0.00500 -3.11545 D5 1.21135 0.00031 -0.01684 0.05704 0.04019 1.25154 D6 -0.89772 -0.00049 -0.02102 0.05731 0.03629 -0.86142 D7 -3.00202 0.00096 -0.01832 0.05928 0.04096 -2.96107 D8 0.00672 -0.00002 0.00053 -0.00258 -0.00206 0.00466 D9 3.07622 0.00009 -0.00004 0.00340 0.00337 3.07959 D10 -0.00735 -0.00005 -0.00111 0.00238 0.00128 -0.00607 D11 3.13982 0.00008 -0.00258 0.00945 0.00687 -3.13649 D12 -3.06861 -0.00016 -0.00026 -0.00478 -0.00503 -3.07364 D13 0.07856 -0.00003 -0.00174 0.00229 0.00056 0.07912 D14 -1.60792 0.00035 -0.00380 0.01959 0.01579 -1.59213 D15 2.53427 -0.00021 -0.00416 0.01500 0.01085 2.54512 D16 0.48891 0.00011 -0.00484 0.01862 0.01378 0.50268 D17 1.44544 0.00052 -0.00457 0.02720 0.02263 1.46807 D18 -0.69555 -0.00004 -0.00493 0.02260 0.01768 -0.67787 D19 -2.74092 0.00028 -0.00561 0.02623 0.02061 -2.72031 D20 -0.00415 0.00008 0.00018 0.00207 0.00225 -0.00190 D21 3.13101 0.00001 -0.00001 0.00042 0.00041 3.13142 D22 -0.00005 -0.00011 -0.00082 -0.00071 -0.00153 -0.00158 D23 -3.13510 -0.00003 -0.00062 0.00097 0.00035 -3.13475 D24 0.00443 0.00009 0.00111 -0.00102 0.00009 0.00453 D25 3.14018 -0.00005 0.00266 -0.00844 -0.00577 3.13441 D26 -0.00380 -0.00020 -0.00097 -0.00746 -0.00842 -0.01222 D27 3.13816 0.00024 0.00288 0.00507 0.00794 -3.13709 D28 0.01211 0.00009 0.00053 0.00353 0.00405 0.01616 D29 -3.13981 0.00008 -0.00042 0.00549 0.00507 -3.13474 D30 0.96763 -0.00114 -0.02314 0.00892 -0.01422 0.95341 D31 3.08111 0.00081 -0.01832 0.01282 -0.00551 3.07560 D32 -1.08003 -0.00060 -0.02056 0.00803 -0.01254 -1.09257 D33 3.09585 -0.00094 -0.02149 0.00836 -0.01312 3.08272 D34 -1.07386 0.00101 -0.01667 0.01226 -0.00441 -1.07827 D35 1.04818 -0.00040 -0.01891 0.00747 -0.01144 1.03674 D36 -1.09376 -0.00090 -0.02085 0.00729 -0.01355 -1.10731 D37 1.01972 0.00105 -0.01603 0.01119 -0.00484 1.01488 D38 -3.14142 -0.00037 -0.01826 0.00640 -0.01187 3.12990 D39 -1.03723 0.00036 0.00628 0.02246 0.02873 -1.00850 D40 1.09000 0.00046 0.00795 0.03039 0.03836 1.12836 D41 -3.13026 0.00066 0.00774 0.02804 0.03578 -3.09447 D42 3.13606 0.00004 0.00217 0.02341 0.02557 -3.12155 D43 -1.01990 0.00015 0.00384 0.03135 0.03520 -0.98470 D44 1.04304 0.00035 0.00362 0.02900 0.03262 1.07566 D45 1.02962 -0.00035 0.00347 0.02386 0.02731 1.05693 D46 -3.12633 -0.00025 0.00515 0.03179 0.03694 -3.08939 D47 -1.06340 -0.00005 0.00493 0.02944 0.03436 -1.02904 D48 -0.01991 0.00023 -0.00837 -0.03054 -0.03891 -0.05882 D49 -3.12529 0.00000 -0.00699 -0.04364 -0.05063 3.10727 D50 2.05546 -0.00039 -0.00858 -0.03184 -0.04041 2.01505 D51 -1.04992 -0.00062 -0.00719 -0.04494 -0.05214 -1.10205 D52 -2.11700 -0.00069 -0.00866 -0.03483 -0.04349 -2.16050 D53 1.06080 -0.00092 -0.00727 -0.04794 -0.05521 1.00559 D54 1.00130 0.00116 -0.00090 0.01321 0.01231 1.01360 D55 3.09864 0.00118 -0.00026 0.01183 0.01157 3.11021 D56 -1.09318 0.00117 0.00097 0.00851 0.00948 -1.08370 D57 -1.12665 -0.00118 -0.00482 0.00206 -0.00276 -1.12941 D58 0.97070 -0.00116 -0.00418 0.00067 -0.00350 0.96720 D59 3.06206 -0.00117 -0.00294 -0.00265 -0.00559 3.05647 D60 3.08522 -0.00001 -0.00330 0.00810 0.00480 3.09002 D61 -1.10062 0.00001 -0.00266 0.00672 0.00406 -1.09656 D62 0.99074 0.00000 -0.00142 0.00339 0.00197 0.99271 D63 2.38479 0.00002 -0.00842 0.01484 0.00641 2.39120 D64 -0.75719 -0.00045 -0.01260 0.00121 -0.01141 -0.76860 D65 -1.75649 0.00031 -0.00682 0.02303 0.01622 -1.74026 D66 1.38471 -0.00017 -0.01099 0.00940 -0.00159 1.38312 D67 0.32305 -0.00008 -0.00779 0.01684 0.00906 0.33211 D68 -2.81893 -0.00055 -0.01197 0.00321 -0.00876 -2.82769 D69 -0.01469 0.00007 0.00016 0.00200 0.00216 -0.01253 D70 3.13812 0.00007 0.00119 -0.00014 0.00105 3.13916 D71 3.10393 -0.00002 -0.00156 0.00308 0.00152 3.10544 D72 -0.02645 -0.00002 -0.00053 0.00094 0.00041 -0.02605 D73 2.82464 0.00001 -0.00053 0.00172 0.00120 2.82584 D74 -0.31558 0.00001 -0.00114 0.00332 0.00218 -0.31340 D75 -0.32866 0.00000 -0.00161 0.00396 0.00235 -0.32631 D76 2.81431 0.00000 -0.00222 0.00555 0.00333 2.81764 D77 3.12996 0.00003 -0.00093 0.00330 0.00237 3.13233 D78 -0.03078 0.00003 -0.00217 0.00634 0.00417 -0.02661 D79 -0.01300 0.00003 -0.00032 0.00172 0.00139 -0.01161 D80 3.10945 0.00003 -0.00156 0.00475 0.00319 3.11264 D81 -3.13383 -0.00003 0.00106 -0.00353 -0.00247 -3.13630 D82 0.00205 -0.00004 0.00144 -0.00502 -0.00358 -0.00153 D83 0.00911 -0.00003 0.00046 -0.00196 -0.00150 0.00761 D84 -3.13819 -0.00004 0.00084 -0.00345 -0.00261 -3.14081 D85 0.00774 -0.00001 -0.00016 0.00023 0.00007 0.00781 D86 3.13955 -0.00002 -0.00048 0.00078 0.00029 3.13984 D87 -3.11495 0.00000 0.00108 -0.00281 -0.00173 -3.11668 D88 0.01685 -0.00001 0.00075 -0.00226 -0.00150 0.01535 D89 3.13972 -0.00004 0.00051 -0.00246 -0.00194 3.13778 D90 0.00150 -0.00002 0.00052 -0.00197 -0.00145 0.00005 D91 0.00789 -0.00003 0.00082 -0.00297 -0.00214 0.00574 D92 -3.13033 -0.00001 0.00083 -0.00248 -0.00166 -3.13198 D93 3.13964 0.00004 -0.00038 0.00222 0.00183 3.14148 D94 0.00119 0.00003 -0.00088 0.00326 0.00238 0.00356 D95 -0.00533 0.00002 -0.00039 0.00174 0.00135 -0.00398 D96 3.13940 0.00002 -0.00089 0.00278 0.00189 3.14129 D97 -0.00005 0.00000 -0.00010 0.00025 0.00014 0.00009 D98 -3.13590 0.00002 -0.00048 0.00173 0.00124 -3.13466 D99 3.13840 0.00001 0.00040 -0.00080 -0.00040 3.13800 D100 0.00255 0.00003 0.00002 0.00069 0.00070 0.00325 D101 -3.10701 -0.00001 0.00117 -0.00511 -0.00395 -3.11096 D102 0.02758 -0.00009 -0.00125 -0.00135 -0.00261 0.02497 D103 0.00033 0.00018 -0.00015 0.00727 0.00711 0.00744 D104 3.13492 0.00011 -0.00257 0.01103 0.00846 -3.13981 D105 -0.02490 -0.00012 -0.00164 0.00266 0.00101 -0.02389 D106 3.10429 0.00006 -0.00121 0.00650 0.00528 3.10957 D107 -3.13138 -0.00033 -0.00026 -0.01012 -0.01038 3.14142 D108 -0.00219 -0.00015 0.00017 -0.00628 -0.00611 -0.00830 D109 3.14029 -0.00007 0.00045 -0.00370 -0.00325 3.13704 D110 0.00173 -0.00010 0.00007 -0.00364 -0.00357 -0.00184 D111 0.00576 0.00000 0.00290 -0.00751 -0.00461 0.00115 D112 -3.13281 -0.00002 0.00252 -0.00744 -0.00493 -3.13774 D113 -3.14049 -0.00006 -0.00037 -0.00141 -0.00178 3.14091 D114 -0.00014 0.00001 -0.00066 0.00194 0.00128 0.00114 D115 -0.00193 -0.00004 0.00001 -0.00148 -0.00147 -0.00340 D116 3.13842 0.00004 -0.00028 0.00187 0.00160 3.14001 D117 0.00009 0.00008 0.00001 0.00261 0.00261 0.00271 D118 3.14090 0.00011 0.00019 0.00320 0.00338 -3.13890 D119 -3.14024 0.00000 0.00030 -0.00078 -0.00048 -3.14072 D120 0.00056 0.00003 0.00048 -0.00019 0.00029 0.00085 D121 3.13141 0.00019 0.00033 0.00509 0.00542 3.13684 D122 0.00200 0.00002 -0.00010 0.00134 0.00124 0.00324 D123 -0.00941 0.00016 0.00016 0.00451 0.00467 -0.00474 D124 -3.13882 -0.00001 -0.00028 0.00077 0.00049 -3.13833 Item Value Threshold Converged? Maximum Force 0.002788 0.000002 NO RMS Force 0.000560 0.000001 NO Maximum Displacement 0.267058 0.000006 NO RMS Displacement 0.056311 0.000004 NO Predicted change in Energy=-2.394977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996795 7.882470 6.634435 2 9 0 -2.047650 10.757658 2.872706 3 9 0 2.373157 9.610389 -0.044541 4 8 0 1.091250 8.350517 4.401107 5 7 0 1.164103 11.108703 5.094908 6 7 0 2.208888 10.820651 5.905072 7 7 0 2.755044 12.481415 4.475707 8 7 0 -0.504081 7.351525 6.479246 9 7 0 3.759144 4.369859 12.052185 10 6 0 3.134858 11.668153 5.497179 11 6 0 1.510651 12.094841 4.250338 12 6 0 -0.061946 10.339801 5.157946 13 6 0 -0.046613 9.140658 4.168991 14 6 0 -1.349563 8.293372 4.348249 15 6 0 -1.361325 7.080069 3.407491 16 6 0 -1.489241 7.835503 5.777624 17 6 0 -2.221035 7.212811 8.012968 18 6 0 -0.896346 7.002264 7.755532 19 6 0 2.976875 4.818470 11.322478 20 6 0 0.100297 6.444476 8.688503 21 6 0 -0.133649 6.425645 10.069497 22 6 0 0.803897 5.889600 10.937296 23 6 0 2.000410 5.370569 10.427563 24 6 0 2.250592 5.391770 9.050726 25 6 0 1.303137 5.926323 8.192135 26 6 0 0.053976 9.664510 2.738707 27 6 0 1.177181 9.383833 1.962161 28 6 0 1.274931 9.894406 0.677972 29 6 0 0.287628 10.686308 0.114801 30 6 0 -0.840678 10.968650 0.876169 31 6 0 -0.936470 10.456762 2.158951 32 1 0 4.113131 11.706301 5.955585 33 1 0 0.833438 12.496752 3.510737 34 1 0 0.939288 7.889688 5.245424 35 1 0 -2.202718 8.932698 4.111807 36 1 0 -2.777312 6.996710 8.912962 37 1 0 -1.046318 6.845939 10.476969 38 1 0 0.616764 5.879910 12.004845 39 1 0 3.177962 4.989444 8.659202 40 1 0 1.489913 5.938892 7.124899 41 1 0 1.970774 8.771825 2.369065 42 1 0 0.398798 11.069494 -0.892302 43 1 0 -1.645267 11.580359 0.486257 44 1 0 -0.906418 10.997877 4.954369 45 1 0 -0.145623 9.973744 6.181137 46 1 0 -0.486654 6.452461 3.590872 47 1 0 -2.262243 6.484450 3.569580 48 1 0 -1.347506 7.404483 2.364448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828891 0.000000 3 F 8.742472 5.419418 0.000000 4 O 4.681766 4.240641 4.795242 0.000000 5 N 5.485599 3.921323 5.488232 2.845041 0.000000 6 N 6.021961 5.226598 6.073682 3.100417 1.353113 7 N 7.674246 5.348534 5.368544 4.453998 2.190626 8 N 2.553353 5.195333 7.479356 2.803877 4.337697 9 N 9.345222 12.601019 13.255750 9.027862 10.027461 10 C 7.295336 5.880073 5.960305 4.047767 2.087746 11 C 6.614004 4.043196 5.036110 3.770754 1.343823 12 C 4.102663 3.056134 5.790306 2.420727 1.448578 13 C 4.045371 2.880833 4.881576 1.404611 2.489248 14 C 2.847606 2.955886 5.906758 2.442053 3.847350 15 C 3.705641 3.779114 5.680265 2.935376 5.045300 16 C 1.734662 4.158048 7.208741 2.969675 4.268509 17 C 1.717732 6.246463 9.580106 5.031018 5.928929 18 C 2.538407 6.266617 8.850600 4.125590 5.309163 19 C 8.188442 11.485576 12.350549 7.996018 9.035253 20 C 3.984847 7.552531 9.563209 4.795492 5.983362 21 C 4.703147 8.615309 10.895890 6.110332 6.954260 22 C 6.077121 9.842100 11.700752 6.990025 7.842339 23 C 6.757924 10.123409 11.303981 6.784161 7.877995 24 C 6.291035 9.243137 10.026746 5.631804 7.036496 25 C 4.974169 7.928802 9.086259 4.504831 6.038974 26 C 5.259237 2.372712 3.623258 2.359256 2.978214 27 C 6.442539 3.621606 2.347028 2.650204 3.576234 28 C 7.600985 4.074507 1.344914 4.034732 4.582152 29 C 7.820138 3.614506 2.352111 4.947135 5.074257 30 C 6.879751 2.342533 3.608506 4.797099 4.672957 31 C 5.558946 1.354513 4.065139 3.684452 3.668417 32 H 8.101455 6.954085 6.589527 4.775925 3.129642 33 H 6.761640 3.425230 4.831338 4.248587 2.132045 34 H 4.173986 4.772510 5.744608 0.973821 3.230364 35 H 2.845556 2.211312 6.218772 3.357507 4.127586 36 H 2.454471 7.152750 10.658119 6.095522 6.857169 37 H 4.432136 8.609822 11.403384 6.614307 7.212746 38 H 6.775645 10.690533 12.735348 8.009112 8.682573 39 H 7.113150 9.698600 9.887162 5.812276 7.362414 40 H 4.914123 7.335940 8.103140 3.659769 5.563628 41 H 6.607653 4.510535 2.586618 2.253943 3.679937 42 H 8.850929 4.500848 2.597265 5.991035 6.036051 43 H 7.300760 2.556146 4.506691 5.765974 5.417996 44 H 4.110725 2.386093 6.137576 3.362334 2.078241 45 H 3.564841 3.895888 6.725723 2.707993 2.045338 46 H 4.196309 4.635429 5.600648 2.597860 5.164079 47 H 3.447805 4.334974 6.657349 3.926774 5.954006 48 H 4.602327 3.462991 4.951019 3.315191 5.242598 6 7 8 9 10 6 N 0.000000 7 N 2.258210 0.000000 8 N 4.441251 6.399362 0.000000 9 N 9.044502 11.144891 7.623849 0.000000 10 C 1.319870 1.359802 5.730586 9.829696 0.000000 11 C 2.202099 1.322401 5.614821 11.207135 2.091584 12 C 2.438462 3.603802 3.297137 9.887946 3.478383 13 C 3.305093 4.370814 2.957626 9.969406 4.274819 14 C 4.633940 5.865471 2.478520 10.042085 5.728806 15 C 5.742498 6.874600 3.200661 10.406497 6.755218 16 C 4.754314 6.425997 1.302708 8.884050 6.012499 17 C 6.089659 8.064227 2.306399 7.756300 7.407081 18 C 5.258019 7.356018 1.380131 6.860348 6.566680 19 C 8.121838 10.278532 6.479993 1.160030 8.993176 20 C 5.598621 7.825597 2.463499 5.385681 6.832270 21 C 6.491994 8.735410 3.726174 4.828162 7.685904 22 C 7.184187 9.434572 4.870548 3.505150 8.271634 23 C 7.085181 9.303666 5.077979 2.594988 8.078071 24 C 6.274521 8.452712 4.247513 3.511238 7.266540 25 C 5.477726 7.673923 2.869011 4.832654 6.602014 26 C 4.000772 4.271755 4.433166 11.335894 4.595170 27 C 4.321505 4.289822 5.230772 11.559198 4.641871 28 C 5.390062 4.827643 6.579202 12.886608 5.461708 29 C 6.102173 5.322410 7.228675 13.944536 6.167717 30 C 5.883165 5.307952 6.677677 13.769741 6.135791 31 C 4.905009 4.805607 5.338016 12.528978 5.402495 32 H 2.100731 2.152962 6.368433 9.545534 1.081022 33 H 3.230173 2.150342 6.088872 12.147530 3.151042 34 H 3.261527 4.997339 1.973639 8.165340 4.377294 35 H 5.122736 6.107799 3.315153 10.927621 6.155622 36 H 6.966499 8.965388 3.349096 7.712349 8.273071 37 H 6.877277 9.067750 4.065886 5.630696 8.095325 38 H 8.009557 10.239142 5.827022 3.486695 9.066105 39 H 6.521296 8.591282 4.887645 3.497713 7.389546 40 H 5.082959 7.171010 2.527530 5.647072 6.178976 41 H 4.093620 4.337520 5.003574 10.786028 4.419152 42 H 7.038653 6.030003 8.305312 14.957834 6.976381 43 H 6.692923 6.007524 7.423022 14.661844 6.925796 44 H 3.261958 3.979485 3.972784 10.773908 4.132290 45 H 2.517377 4.196520 2.663343 9.006661 3.755047 46 H 5.630501 6.902161 3.025115 9.693186 6.629691 47 H 6.651929 7.871329 3.508434 10.615233 7.727555 48 H 6.070762 6.860289 4.200682 11.363937 6.934297 11 12 13 14 15 11 C 0.000000 12 C 2.525267 0.000000 13 C 3.340492 1.554418 0.000000 14 C 4.758316 2.549792 1.564514 0.000000 15 C 5.840083 3.921522 2.560152 1.535340 0.000000 16 C 5.428988 2.948336 2.524343 1.507404 2.490898 17 C 7.205350 4.752987 4.818803 3.918831 4.686911 18 C 6.634332 4.310781 4.261227 3.671776 4.373525 19 C 10.252343 8.815950 8.887922 8.912512 9.304935 20 C 7.322092 5.259726 5.264691 4.935414 5.516285 21 C 8.288915 6.280851 6.495756 6.139993 6.805716 22 C 9.149859 7.345397 7.556633 7.336964 7.924857 23 C 9.144059 7.530966 7.587727 7.531478 7.969007 24 C 8.277825 6.707054 6.569828 6.594975 6.909587 25 C 7.323348 5.527073 5.323482 5.235952 5.596722 26 C 3.211454 2.514394 1.526516 2.537828 3.021537 27 C 3.563217 3.558420 2.535133 3.642383 3.720259 28 C 4.202294 4.696358 3.808126 4.787715 4.724470 29 C 4.536784 5.067108 4.351690 5.131142 5.154204 30 C 4.264044 4.397215 3.848996 4.412643 4.669018 31 C 3.611870 3.126092 2.562077 3.105468 3.625109 32 H 3.135560 4.464842 5.203645 6.638723 7.606871 33 H 1.080352 2.857874 3.531452 4.809919 5.845349 34 H 4.358894 2.648240 1.922403 2.491329 3.053899 35 H 4.879287 2.767174 2.166865 1.092024 2.153193 36 H 8.131274 5.713984 5.878647 4.955441 5.685259 37 H 8.535806 6.439571 6.786438 6.304619 7.080365 38 H 9.977814 8.199469 8.513117 8.265270 8.903241 39 H 8.526703 7.168132 6.913208 7.070978 7.249572 40 H 6.794059 5.064106 4.620564 4.616923 4.821925 41 H 3.846210 3.790562 2.728667 3.894962 3.878564 42 H 5.360438 6.111484 5.434656 6.182798 6.123869 43 H 4.938908 5.086312 4.697911 5.080030 5.372788 44 H 2.746126 1.089789 2.192111 2.806797 4.236626 45 H 3.312141 1.089917 2.180038 2.762715 4.188603 46 H 6.021675 4.212780 2.784647 2.169605 1.092048 47 H 6.795192 4.714653 3.510520 2.170601 1.092102 48 H 5.807331 4.251164 2.821879 2.173843 1.092417 16 17 18 19 20 16 C 0.000000 17 C 2.433111 0.000000 18 C 2.226641 1.365797 0.000000 19 C 7.732663 6.610899 5.700342 0.000000 20 C 3.596498 2.536782 1.474740 4.225686 0.000000 21 C 4.716513 3.034158 2.503723 3.718646 1.400796 22 C 5.972205 4.410532 3.775244 2.453063 2.420746 23 C 6.314705 5.200454 4.265370 1.434980 2.790706 24 C 5.538174 4.938479 3.764895 2.452961 2.421397 25 C 4.155984 3.755921 2.487167 3.718573 1.400603 26 C 3.868049 6.245345 5.758403 10.281467 6.765415 27 C 4.905598 7.271415 6.598071 10.568678 7.419109 28 C 6.155175 8.556570 7.948005 11.915000 8.800590 29 C 6.584217 8.985522 8.564739 12.933506 9.567476 30 C 5.853333 8.182030 7.941093 12.709201 9.076682 31 C 4.502372 6.814899 6.576998 11.448792 7.733588 32 H 6.811852 8.034048 7.103706 8.805500 7.159503 33 H 5.679864 7.584189 7.155406 11.161256 7.998550 34 H 2.486750 4.255009 3.233840 7.107371 3.827184 35 H 2.118451 4.263497 4.325496 9.785132 5.695724 36 H 3.491853 1.079876 2.208552 6.607659 2.938703 37 H 4.822786 2.754243 2.730045 4.583840 2.162061 38 H 6.858417 5.075905 4.648208 2.676266 3.403468 39 H 6.179508 5.874533 4.633363 2.676323 3.404409 40 H 3.779899 4.022768 2.687506 4.591956 2.152093 41 H 4.946380 7.201072 6.353406 9.838946 6.989316 42 H 7.649268 10.051933 9.643900 13.961469 10.642919 43 H 6.484355 8.721144 8.623352 13.583483 9.833673 44 H 3.319344 5.040831 4.879707 9.685961 5.974169 45 H 2.557383 3.909692 3.445577 7.922135 4.336254 46 H 2.774864 4.810524 4.220726 8.628075 5.131317 47 H 2.701543 4.502877 4.433508 9.504276 5.637957 48 H 3.443201 5.718878 5.424861 10.277842 6.558309 21 22 23 24 25 21 C 0.000000 22 C 1.385428 0.000000 23 C 2.407407 1.400309 0.000000 24 C 2.791307 2.428973 1.399544 0.000000 25 C 2.416230 2.790430 2.406698 1.385856 0.000000 26 C 8.016604 9.056997 9.019150 7.932403 6.728620 27 C 8.729149 9.638571 9.404628 8.205883 7.126205 28 C 10.110249 11.023342 10.772463 9.556602 8.497595 29 C 10.836359 11.849107 11.727905 10.570530 9.430378 30 C 10.278914 11.389805 11.429761 10.367301 9.140261 31 C 8.914661 10.047248 10.142218 9.127326 7.870199 32 H 7.927468 8.342811 8.037642 7.274768 6.804878 33 H 8.989490 9.940277 9.999340 9.120338 8.081252 34 H 5.154250 6.034575 5.858883 4.737028 3.559535 35 H 6.786783 8.055276 8.381159 7.534126 6.162660 36 H 2.941537 4.260126 5.269249 5.279643 4.279648 37 H 1.084272 2.133021 3.385515 3.875357 3.403836 38 H 2.146281 1.083870 2.159102 3.410937 3.874277 39 H 3.875354 3.411184 2.158469 1.084054 2.147291 40 H 3.397578 3.873940 3.389865 2.141677 1.083529 41 H 8.320445 9.115010 8.746932 7.493174 6.515425 42 H 11.916789 12.920325 12.774281 11.598685 10.478408 43 H 10.986107 12.149377 12.275261 11.261726 10.002088 44 H 6.904130 8.050782 8.370908 7.627272 6.409830 45 H 5.263886 6.340574 6.620183 5.913618 4.746013 46 H 6.488290 7.480125 7.355020 6.198998 4.965057 47 H 6.839830 8.002393 8.151250 7.183494 5.864422 48 H 7.861256 8.967559 8.964328 7.855166 6.570601 26 27 28 29 30 26 C 0.000000 27 C 1.394056 0.000000 28 C 2.406285 1.385418 0.000000 29 C 2.825516 2.429092 1.385293 0.000000 30 C 2.443406 2.786177 2.380984 1.390134 0.000000 31 C 1.394548 2.378535 2.720264 2.393669 1.384462 32 H 5.567222 5.473673 6.260315 7.056176 7.133361 33 H 3.037299 3.493781 3.871908 3.886900 3.475444 34 H 3.196467 3.615090 4.999316 5.879544 5.633709 35 H 2.741098 4.030908 4.980978 5.025239 4.058277 36 H 7.297586 8.345657 9.624571 10.020709 9.171526 37 H 8.308772 9.158974 10.521487 11.131144 10.450570 38 H 10.025031 10.651152 12.035257 12.828988 12.323427 39 H 8.165035 8.256156 9.559299 10.668414 10.605469 40 H 5.931343 6.214441 7.566715 8.551311 8.353248 41 H 2.146541 1.081625 2.145735 3.402930 3.867692 42 H 3.908594 3.405187 2.148070 1.083258 2.161934 43 H 3.410489 3.869010 3.377388 2.161803 1.083320 44 H 2.758511 3.987459 4.925800 4.994421 4.078835 45 H 3.462050 4.460668 5.684108 6.123388 5.442024 46 H 3.366857 3.743526 4.840987 5.532454 5.281185 47 H 4.020946 4.777013 5.700947 6.007741 5.420642 48 H 2.685506 3.233219 3.990125 4.301738 3.895527 31 32 33 34 35 31 C 0.000000 32 H 6.440051 0.000000 33 H 3.020175 4.166352 0.000000 34 H 4.431101 5.014394 4.923960 0.000000 35 H 2.782050 7.140192 4.720382 3.499308 0.000000 36 H 7.808798 8.854633 8.513049 5.297297 5.208578 37 H 9.068602 8.407494 9.164800 5.692197 6.797581 38 H 10.968216 9.097525 10.769374 7.059249 8.920148 39 H 9.437870 7.300702 9.400167 5.007689 8.073398 40 H 7.138567 6.442948 7.516559 2.764276 5.628243 41 H 3.366784 5.105288 4.058574 3.180499 4.525601 42 H 3.386521 7.816352 4.648949 6.933612 6.031160 43 H 2.136063 7.942831 4.016370 6.553674 4.523878 44 H 2.847468 5.167221 2.712526 3.626594 2.579781 45 H 4.127557 4.603218 3.801995 2.529008 3.097989 46 H 4.276350 7.372430 6.187287 2.614665 3.060690 47 H 4.418916 8.579402 6.762727 3.877234 2.508281 48 H 3.086679 7.824351 5.657004 3.710104 2.473882 36 37 38 39 40 36 H 0.000000 37 H 2.337775 0.000000 38 H 4.725118 2.456310 0.000000 39 H 6.289578 4.959374 4.306506 0.000000 40 H 4.746088 4.300183 4.957795 2.470839 0.000000 41 H 8.277556 8.862844 10.151097 7.438382 5.556501 42 H 11.082348 12.214217 13.903801 11.658558 9.580664 43 H 9.659229 11.071938 13.049512 11.554251 9.258891 44 H 5.931276 6.910664 8.844370 8.155318 6.003910 45 H 4.821968 5.389675 7.159350 6.483075 4.454851 46 H 5.819618 6.919999 8.505309 6.423223 4.081656 47 H 5.392535 7.022903 8.933523 7.598362 5.197749 48 H 6.715180 8.137302 9.955899 8.120111 5.732434 41 42 43 44 45 41 H 0.000000 42 H 4.287996 0.000000 43 H 4.950614 2.517858 0.000000 44 H 4.462885 5.991017 4.566093 0.000000 45 H 4.522791 7.178482 6.104244 1.769920 0.000000 46 H 3.593219 6.496143 6.105437 4.764047 4.384656 47 H 4.959008 6.929081 5.987974 4.911917 4.845150 48 H 3.588960 5.204642 4.588486 4.451374 4.755285 46 47 48 46 H 0.000000 47 H 1.776005 0.000000 48 H 1.775255 1.770748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2342093 0.0731832 0.0651641 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5867872425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5443465659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.020616 0.004904 -0.006535 Rot= 1.000000 -0.000108 0.000470 -0.000405 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1655 1463. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3604 3438. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99431668 A.U. after 11 cycles NFock= 11 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 -0.000106606 0.000588528 -0.000218107 2 9 -0.000039666 0.001205724 0.000042058 3 9 -0.000584381 0.000120550 0.000265145 4 8 -0.000982570 -0.000679619 0.001174753 5 7 0.000987427 -0.000362522 0.000944581 6 7 -0.000399792 -0.001633024 0.001121371 7 7 -0.000642078 0.000592040 -0.000777881 8 7 0.000104202 0.000004001 -0.000837063 9 7 -0.000215209 0.000330884 -0.000625280 10 6 -0.002690030 0.000213258 -0.001369389 11 6 0.001698171 0.000741072 0.000384610 12 6 0.001474666 0.000108478 -0.000289072 13 6 -0.000749078 -0.000027165 -0.000016687 14 6 0.000058926 0.000002477 0.000654236 15 6 0.000155315 -0.000029408 0.000198928 16 6 -0.000156945 -0.000803333 0.000008066 17 6 -0.000039560 -0.000094553 -0.000270002 18 6 0.000651654 -0.000141331 -0.000153551 19 6 0.000292026 -0.000610129 0.001232222 20 6 0.000340919 -0.000069524 0.000038344 21 6 0.000347496 -0.000262926 -0.000741764 22 6 0.000475417 -0.000144545 -0.000628262 23 6 0.000181429 0.000093250 -0.000163050 24 6 -0.000675454 0.000210592 0.000578779 25 6 -0.000648920 0.000243048 0.000207950 26 6 -0.000206921 -0.000919557 -0.000352167 27 6 0.000035735 0.000140392 0.000322986 28 6 0.000459068 0.000039037 -0.000160522 29 6 0.000232087 -0.000199323 -0.000105953 30 6 -0.000022428 -0.000089838 0.000207635 31 6 0.000158613 0.000275731 0.000006955 32 1 -0.000279770 -0.000064608 -0.000133578 33 1 0.000219237 0.000063975 -0.000314793 34 1 0.000525056 0.000907649 -0.000026028 35 1 0.000281605 -0.000299236 0.000314799 36 1 0.000065378 -0.000023648 -0.000097166 37 1 -0.000115328 0.000137881 -0.000091640 38 1 0.000281860 -0.000107006 0.000031815 39 1 0.000003603 0.000019487 0.000248321 40 1 -0.000174741 0.000136895 -0.000017135 41 1 0.000054516 0.000013416 0.000129880 42 1 0.000084336 -0.000042021 0.000069797 43 1 -0.000087967 0.000001431 0.000058589 44 1 -0.000451360 0.000492772 -0.000759531 45 1 0.000205364 0.000045972 0.000055493 46 1 -0.000116964 0.000011061 -0.000177728 47 1 -0.000167081 -0.000173673 -0.000013739 48 1 0.000178747 0.000037387 0.000042777 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690030 RMS 0.000532071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002251827 RMS 0.000526070 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 8.56D-05 DEPred=-2.39D-04 R=-3.57D-01 Trust test=-3.57D-01 RLast= 1.83D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00231 0.00276 0.00300 0.00575 0.00744 Eigenvalues --- 0.01036 0.01103 0.01246 0.01438 0.01524 Eigenvalues --- 0.01611 0.01691 0.01704 0.01765 0.01797 Eigenvalues --- 0.02029 0.02099 0.02108 0.02157 0.02163 Eigenvalues --- 0.02190 0.02191 0.02197 0.02207 0.02216 Eigenvalues --- 0.02220 0.02223 0.02242 0.02251 0.02258 Eigenvalues --- 0.02262 0.02272 0.02277 0.02370 0.02457 Eigenvalues --- 0.02483 0.02529 0.02573 0.04205 0.04489 Eigenvalues --- 0.04754 0.05376 0.05456 0.05565 0.05615 Eigenvalues --- 0.05807 0.06544 0.07298 0.09467 0.12551 Eigenvalues --- 0.14978 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 0.16049 0.16634 Eigenvalues --- 0.17394 0.17654 0.19588 0.21947 0.22109 Eigenvalues --- 0.22377 0.22728 0.23337 0.23512 0.23717 Eigenvalues --- 0.23759 0.24449 0.24640 0.24866 0.24976 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26068 0.27201 0.28501 0.28919 0.28966 Eigenvalues --- 0.30667 0.31464 0.32969 0.34059 0.34503 Eigenvalues --- 0.34541 0.34625 0.34642 0.34838 0.35133 Eigenvalues --- 0.35363 0.35402 0.35504 0.35523 0.35556 Eigenvalues --- 0.35570 0.35615 0.35809 0.35905 0.36028 Eigenvalues --- 0.36157 0.38420 0.40139 0.41957 0.42604 Eigenvalues --- 0.43180 0.43265 0.44364 0.45836 0.46274 Eigenvalues --- 0.46798 0.46818 0.46961 0.47146 0.47520 Eigenvalues --- 0.47928 0.48147 0.48316 0.49771 0.51846 Eigenvalues --- 0.52190 0.53654 0.54026 0.56021 0.59540 Eigenvalues --- 0.62531 0.64331 1.28242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.57526701D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40996 0.51870 0.07134 Iteration 1 RMS(Cart)= 0.09515242 RMS(Int)= 0.00091791 Iteration 2 RMS(Cart)= 0.00264496 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000352 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27804 -0.00042 0.00155 -0.00336 -0.00181 3.27623 R2 3.24604 0.00034 0.00076 -0.00109 -0.00033 3.24571 R3 2.55966 0.00032 0.00119 -0.00205 -0.00086 2.55880 R4 2.54152 -0.00064 -0.00286 0.00505 0.00219 2.54371 R5 2.65433 -0.00031 -0.00252 0.00455 0.00203 2.65636 R6 1.84025 -0.00053 -0.00211 0.00371 0.00160 1.84186 R7 2.55701 -0.00138 -0.00039 -0.00004 -0.00043 2.55658 R8 2.53946 0.00097 0.00179 -0.00279 -0.00100 2.53846 R9 2.73742 -0.00117 -0.00308 0.00490 0.00182 2.73924 R10 2.49419 -0.00003 -0.00022 0.00040 0.00018 2.49437 R11 2.56965 -0.00012 -0.00016 0.00019 0.00003 2.56969 R12 2.49898 -0.00225 -0.00230 0.00318 0.00088 2.49985 R13 2.46176 -0.00040 -0.00108 0.00186 0.00078 2.46254 R14 2.60807 -0.00051 -0.00054 0.00069 0.00015 2.60822 R15 2.19214 -0.00067 -0.00044 0.00067 0.00023 2.19237 R16 2.04284 -0.00031 -0.00022 0.00014 -0.00008 2.04275 R17 2.04157 0.00010 0.00030 -0.00049 -0.00018 2.04138 R18 2.93742 -0.00057 -0.00070 0.00072 0.00002 2.93745 R19 2.05940 0.00079 0.00078 -0.00077 0.00001 2.05941 R20 2.05964 0.00002 0.00061 -0.00113 -0.00053 2.05912 R21 2.95650 -0.00038 -0.00142 0.00237 0.00096 2.95746 R22 2.88470 -0.00026 0.00079 -0.00186 -0.00106 2.88364 R23 2.90137 0.00009 -0.00006 0.00022 0.00016 2.90153 R24 2.84858 -0.00133 -0.00182 0.00228 0.00045 2.84903 R25 2.06363 -0.00046 0.00027 -0.00089 -0.00062 2.06300 R26 2.06367 -0.00013 -0.00019 0.00023 0.00005 2.06372 R27 2.06377 0.00023 0.00027 -0.00030 -0.00003 2.06375 R28 2.06437 -0.00003 0.00000 -0.00003 -0.00003 2.06434 R29 2.58098 0.00039 0.00026 -0.00027 -0.00001 2.58097 R30 2.04067 -0.00011 -0.00009 0.00007 -0.00002 2.04065 R31 2.78686 0.00012 -0.00016 0.00042 0.00025 2.78711 R32 2.71172 0.00054 0.00063 -0.00076 -0.00013 2.71159 R33 2.64712 -0.00065 -0.00076 0.00099 0.00023 2.64735 R34 2.64676 -0.00092 -0.00086 0.00100 0.00014 2.64690 R35 2.61808 0.00033 -0.00008 0.00037 0.00029 2.61837 R36 2.04898 0.00012 0.00034 -0.00053 -0.00020 2.04878 R37 2.64620 -0.00083 -0.00058 0.00052 -0.00006 2.64614 R38 2.04822 -0.00002 0.00015 -0.00030 -0.00015 2.04807 R39 2.64475 -0.00053 -0.00052 0.00062 0.00010 2.64485 R40 2.61889 0.00040 0.00000 0.00027 0.00027 2.61916 R41 2.04856 -0.00009 0.00008 -0.00024 -0.00016 2.04840 R42 2.04757 -0.00001 0.00008 -0.00016 -0.00008 2.04749 R43 2.63438 -0.00026 -0.00014 0.00008 -0.00006 2.63432 R44 2.63531 0.00063 0.00020 0.00004 0.00024 2.63555 R45 2.61806 -0.00023 0.00030 -0.00073 -0.00043 2.61763 R46 2.04398 0.00008 -0.00006 0.00019 0.00013 2.04410 R47 2.61782 -0.00032 0.00014 -0.00049 -0.00035 2.61748 R48 2.62697 0.00019 -0.00004 0.00020 0.00016 2.62713 R49 2.04706 -0.00007 0.00000 -0.00006 -0.00006 2.04700 R50 2.61625 -0.00014 -0.00024 0.00038 0.00014 2.61639 R51 2.04718 0.00004 0.00011 -0.00017 -0.00006 2.04712 A1 1.56415 -0.00074 -0.00120 0.00145 0.00025 1.56440 A2 1.85779 0.00012 0.00365 -0.00662 -0.00297 1.85482 A3 1.91070 0.00102 -0.00015 0.00162 0.00148 1.91218 A4 2.11118 -0.00051 -0.00185 0.00276 0.00092 2.11210 A5 2.25898 -0.00051 0.00175 -0.00392 -0.00217 2.25681 A6 1.79258 -0.00213 -0.00059 -0.00162 -0.00221 1.79037 A7 1.78854 -0.00125 0.00017 -0.00221 -0.00204 1.78650 A8 1.95750 -0.00016 -0.00043 0.00062 0.00020 1.95770 A9 2.00448 0.00211 0.00058 0.00185 0.00243 2.00691 A10 2.12526 -0.00109 -0.00015 -0.00127 -0.00142 2.12384 A11 2.15341 -0.00102 -0.00043 -0.00058 -0.00101 2.15239 A12 1.92845 0.00025 -0.00003 0.00037 0.00034 1.92879 A13 2.14314 0.00017 -0.00021 0.00085 0.00064 2.14378 A14 2.21153 -0.00042 0.00027 -0.00129 -0.00102 2.21052 A15 1.95352 0.00036 -0.00096 0.00220 0.00124 1.95476 A16 1.90414 -0.00017 0.00176 -0.00443 -0.00266 1.90148 A17 1.85887 -0.00015 -0.00030 0.00075 0.00045 1.85932 A18 1.93332 -0.00043 -0.00271 0.00369 0.00098 1.93430 A19 1.91658 0.00013 0.00141 -0.00178 -0.00037 1.91621 A20 1.89514 0.00028 0.00096 -0.00065 0.00030 1.89544 A21 1.91433 0.00018 0.00108 -0.00255 -0.00147 1.91286 A22 1.92951 -0.00108 -0.00414 0.00601 0.00187 1.93139 A23 1.86973 0.00036 0.00055 -0.00125 -0.00070 1.86902 A24 1.91418 0.00096 0.00037 0.00155 0.00193 1.91611 A25 1.90925 -0.00133 -0.00138 0.00053 -0.00085 1.90841 A26 1.92632 0.00087 0.00353 -0.00442 -0.00090 1.92542 A27 1.94351 0.00045 -0.00109 0.00142 0.00035 1.94386 A28 1.92870 -0.00051 -0.00547 0.00870 0.00323 1.93194 A29 1.88470 0.00006 0.00251 -0.00358 -0.00107 1.88363 A30 1.91800 -0.00058 -0.00064 -0.00116 -0.00178 1.91622 A31 1.90075 -0.00014 0.00238 -0.00425 -0.00186 1.89889 A32 1.88677 0.00075 0.00257 -0.00146 0.00110 1.88787 A33 1.92318 0.00020 -0.00134 0.00286 0.00152 1.92469 A34 1.92450 0.00012 0.00123 -0.00195 -0.00072 1.92378 A35 1.92865 -0.00014 -0.00012 -0.00016 -0.00027 1.92838 A36 1.89903 -0.00010 0.00051 -0.00099 -0.00048 1.89855 A37 1.89745 -0.00012 -0.00088 0.00118 0.00030 1.89775 A38 1.89032 0.00004 0.00061 -0.00098 -0.00037 1.88994 A39 1.98369 0.00086 0.00103 -0.00110 -0.00006 1.98364 A40 2.14203 0.00122 -0.00044 0.00219 0.00176 2.14379 A41 2.15733 -0.00208 -0.00053 -0.00139 -0.00192 2.15542 A42 1.92501 0.00042 0.00031 0.00006 0.00037 1.92538 A43 2.11089 -0.00019 0.00090 -0.00196 -0.00106 2.10983 A44 2.24704 -0.00023 -0.00121 0.00192 0.00071 2.24775 A45 1.99431 -0.00039 0.00029 -0.00110 -0.00080 1.99351 A46 2.08136 0.00023 -0.00031 0.00089 0.00058 2.08194 A47 2.20748 0.00016 0.00001 0.00021 0.00021 2.20769 A48 2.11286 0.00017 0.00067 -0.00106 -0.00038 2.11248 A49 2.08991 0.00020 -0.00012 0.00050 0.00039 2.09029 A50 2.08041 -0.00037 -0.00055 0.00055 0.00000 2.08041 A51 2.10564 0.00025 0.00035 -0.00033 0.00002 2.10565 A52 2.10117 -0.00028 -0.00100 0.00141 0.00041 2.10158 A53 2.07625 0.00003 0.00063 -0.00104 -0.00042 2.07583 A54 2.08706 0.00028 0.00083 -0.00120 -0.00037 2.08669 A55 2.09852 0.00017 0.00102 -0.00150 -0.00048 2.09804 A56 2.09757 -0.00045 -0.00185 0.00270 0.00085 2.09842 A57 2.09097 0.00014 0.00049 -0.00072 -0.00023 2.09074 A58 2.09176 0.00052 0.00130 -0.00179 -0.00049 2.09126 A59 2.10045 -0.00067 -0.00178 0.00251 0.00072 2.10117 A60 2.08647 0.00046 0.00140 -0.00201 -0.00061 2.08586 A61 2.09741 -0.00046 -0.00184 0.00270 0.00086 2.09827 A62 2.09930 0.00000 0.00045 -0.00070 -0.00025 2.09905 A63 2.10629 0.00004 -0.00025 0.00050 0.00025 2.10654 A64 2.08612 -0.00024 -0.00129 0.00199 0.00070 2.08682 A65 2.09076 0.00020 0.00154 -0.00250 -0.00096 2.08980 A66 2.10125 -0.00154 -0.00118 0.00023 -0.00093 2.10032 A67 2.13848 0.00145 0.00084 0.00003 0.00088 2.13936 A68 2.04321 0.00008 0.00016 -0.00017 0.00000 2.04321 A69 2.09323 0.00012 0.00047 -0.00074 -0.00028 2.09295 A70 2.08923 -0.00015 -0.00101 0.00166 0.00065 2.08988 A71 2.10072 0.00002 0.00053 -0.00090 -0.00037 2.10035 A72 2.06889 0.00009 0.00114 -0.00201 -0.00087 2.06802 A73 2.07636 -0.00010 -0.00015 0.00019 0.00004 2.07640 A74 2.13793 0.00001 -0.00099 0.00182 0.00083 2.13876 A75 2.06226 0.00003 0.00070 -0.00133 -0.00062 2.06164 A76 2.10253 -0.00011 -0.00157 0.00279 0.00122 2.10375 A77 2.11840 0.00008 0.00087 -0.00146 -0.00059 2.11780 A78 2.08120 0.00015 -0.00001 0.00025 0.00024 2.08144 A79 2.11809 0.00002 0.00084 -0.00151 -0.00067 2.11742 A80 2.08389 -0.00017 -0.00083 0.00126 0.00043 2.08432 A81 2.08262 0.00099 0.00104 -0.00085 0.00019 2.08282 A82 2.05203 -0.00060 -0.00076 0.00068 -0.00008 2.05195 A83 2.14851 -0.00039 -0.00031 0.00016 -0.00015 2.14836 A84 3.13417 0.00062 0.00613 -0.00032 0.00580 3.13998 A85 3.14646 -0.00026 -0.00490 0.00470 -0.00019 3.14627 D1 0.00442 -0.00014 -0.00465 0.00705 0.00240 0.00682 D2 3.12945 -0.00026 0.00416 -0.01249 -0.00834 3.12111 D3 0.00467 0.00012 0.00316 -0.00420 -0.00104 0.00362 D4 -3.11545 0.00007 0.00315 -0.00497 -0.00182 -3.11727 D5 1.25154 0.00010 -0.02701 0.04287 0.01586 1.26740 D6 -0.86142 -0.00052 -0.02552 0.03873 0.01320 -0.84822 D7 -2.96107 -0.00118 -0.02775 0.04139 0.01365 -2.94742 D8 0.00466 0.00010 0.00132 -0.00135 -0.00003 0.00463 D9 3.07959 0.00007 -0.00200 0.00520 0.00319 3.08278 D10 -0.00607 -0.00010 -0.00097 0.00069 -0.00028 -0.00635 D11 -3.13649 -0.00016 -0.00456 0.00688 0.00232 -3.13417 D12 -3.07364 -0.00008 0.00292 -0.00694 -0.00402 -3.07766 D13 0.07912 -0.00014 -0.00067 -0.00075 -0.00142 0.07770 D14 -1.59213 -0.00025 -0.01006 0.01781 0.00775 -1.58438 D15 2.54512 0.00018 -0.00721 0.01475 0.00754 2.55266 D16 0.50268 0.00002 -0.00908 0.01737 0.00830 0.51098 D17 1.46807 -0.00021 -0.01424 0.02611 0.01186 1.47993 D18 -0.67787 0.00022 -0.01140 0.02305 0.01165 -0.66622 D19 -2.72031 0.00006 -0.01326 0.02567 0.01241 -2.70790 D20 -0.00190 -0.00007 -0.00129 0.00162 0.00032 -0.00158 D21 3.13142 0.00001 -0.00025 0.00061 0.00036 3.13178 D22 -0.00158 0.00002 0.00074 -0.00122 -0.00048 -0.00205 D23 -3.13475 -0.00006 -0.00033 -0.00019 -0.00051 -3.13526 D24 0.00453 0.00004 0.00016 0.00027 0.00043 0.00496 D25 3.13441 0.00011 0.00392 -0.00621 -0.00228 3.13213 D26 -0.01222 0.00012 0.00478 -0.00783 -0.00306 -0.01528 D27 -3.13709 0.00021 -0.00412 0.01186 0.00773 -3.12936 D28 0.01616 -0.00004 -0.00229 0.00454 0.00225 0.01841 D29 -3.13474 -0.00007 -0.00307 0.00509 0.00201 -3.13273 D30 0.95341 0.00029 0.00387 -0.00440 -0.00053 0.95288 D31 3.07560 -0.00032 -0.00033 0.00242 0.00209 3.07769 D32 -1.09257 0.00052 0.00338 -0.00172 0.00166 -1.09091 D33 3.08272 0.00000 0.00354 -0.00592 -0.00238 3.08034 D34 -1.07827 -0.00060 -0.00066 0.00090 0.00024 -1.07803 D35 1.03674 0.00024 0.00305 -0.00324 -0.00019 1.03655 D36 -1.10731 0.00016 0.00392 -0.00554 -0.00162 -1.10893 D37 1.01488 -0.00045 -0.00028 0.00128 0.00100 1.01588 D38 3.12990 0.00039 0.00343 -0.00286 0.00057 3.13046 D39 -1.00850 -0.00043 -0.01573 -0.05728 -0.07300 -1.08151 D40 1.12836 -0.00122 -0.02108 -0.05168 -0.07277 1.05559 D41 -3.09447 -0.00057 -0.01960 -0.05065 -0.07025 3.11846 D42 -3.12155 -0.00059 -0.01467 -0.05899 -0.07365 3.08798 D43 -0.98470 -0.00138 -0.02002 -0.05339 -0.07342 -1.05811 D44 1.07566 -0.00073 -0.01854 -0.05236 -0.07089 1.00476 D45 1.05693 -0.00011 -0.01544 -0.05784 -0.07327 0.98367 D46 -3.08939 -0.00090 -0.02079 -0.05224 -0.07303 3.12076 D47 -1.02904 -0.00025 -0.01931 -0.05121 -0.07051 -1.09955 D48 -0.05882 0.00036 0.02132 0.00241 0.02372 -0.03509 D49 3.10727 0.00080 0.02851 -0.00218 0.02632 3.13359 D50 2.01505 0.00006 0.02217 -0.00105 0.02112 2.03616 D51 -1.10205 0.00050 0.02936 -0.00564 0.02371 -1.07834 D52 -2.16050 0.00095 0.02397 -0.00157 0.02240 -2.13810 D53 1.00559 0.00139 0.03116 -0.00616 0.02500 1.03059 D54 1.01360 -0.00038 -0.00744 0.01423 0.00680 1.02040 D55 3.11021 -0.00030 -0.00688 0.01359 0.00671 3.11692 D56 -1.08370 -0.00027 -0.00540 0.01102 0.00561 -1.07809 D57 -1.12941 0.00038 0.00069 0.00301 0.00369 -1.12572 D58 0.96720 0.00045 0.00125 0.00236 0.00361 0.97081 D59 3.05647 0.00049 0.00272 -0.00021 0.00251 3.05898 D60 3.09002 -0.00012 -0.00348 0.00798 0.00450 3.09452 D61 -1.09656 -0.00004 -0.00292 0.00734 0.00442 -1.09214 D62 0.99271 -0.00001 -0.00144 0.00476 0.00332 0.99604 D63 2.39120 -0.00006 -0.00543 0.00250 -0.00292 2.38828 D64 -0.76860 -0.00016 0.00427 -0.01898 -0.01470 -0.78330 D65 -1.74026 -0.00024 -0.01091 0.00941 -0.00151 -1.74177 D66 1.38312 -0.00034 -0.00121 -0.01207 -0.01329 1.36983 D67 0.33211 -0.00029 -0.00687 0.00275 -0.00413 0.32799 D68 -2.82769 -0.00039 0.00283 -0.01873 -0.01591 -2.84359 D69 -0.01253 -0.00008 -0.00124 0.00083 -0.00041 -0.01294 D70 3.13916 -0.00004 -0.00038 0.00023 -0.00015 3.13901 D71 3.10544 -0.00002 -0.00120 0.00161 0.00042 3.10586 D72 -0.02605 0.00002 -0.00034 0.00101 0.00067 -0.02538 D73 2.82584 0.00005 -0.00081 0.00280 0.00199 2.82782 D74 -0.31340 0.00003 -0.00151 0.00378 0.00227 -0.31112 D75 -0.32631 0.00001 -0.00170 0.00341 0.00171 -0.32460 D76 2.81764 -0.00001 -0.00240 0.00440 0.00200 2.81964 D77 3.13233 -0.00002 -0.00158 0.00272 0.00114 3.13347 D78 -0.02661 -0.00005 -0.00288 0.00469 0.00181 -0.02480 D79 -0.01161 0.00000 -0.00089 0.00174 0.00085 -0.01076 D80 3.11264 -0.00003 -0.00219 0.00371 0.00152 3.11416 D81 -3.13630 0.00003 0.00166 -0.00273 -0.00107 -3.13736 D82 -0.00153 0.00004 0.00239 -0.00390 -0.00151 -0.00303 D83 0.00761 0.00001 0.00098 -0.00176 -0.00078 0.00683 D84 -3.14081 0.00002 0.00171 -0.00293 -0.00123 3.14115 D85 0.00781 -0.00002 -0.00007 -0.00012 -0.00019 0.00762 D86 3.13984 -0.00002 -0.00027 0.00024 -0.00003 3.13981 D87 -3.11668 0.00002 0.00123 -0.00209 -0.00086 -3.11754 D88 0.01535 0.00002 0.00103 -0.00173 -0.00070 0.01465 D89 3.13778 0.00003 0.00125 -0.00200 -0.00076 3.13702 D90 0.00005 0.00002 0.00096 -0.00151 -0.00055 -0.00050 D91 0.00574 0.00003 0.00143 -0.00233 -0.00091 0.00484 D92 -3.13198 0.00002 0.00114 -0.00184 -0.00070 -3.13269 D93 3.14148 -0.00001 -0.00116 0.00198 0.00083 -3.14088 D94 0.00356 -0.00003 -0.00158 0.00252 0.00095 0.00451 D95 -0.00398 -0.00001 -0.00087 0.00149 0.00062 -0.00336 D96 3.14129 -0.00003 -0.00129 0.00203 0.00074 -3.14116 D97 0.00009 0.00000 -0.00010 0.00016 0.00005 0.00015 D98 -3.13466 -0.00002 -0.00083 0.00132 0.00049 -3.13417 D99 3.13800 0.00001 0.00031 -0.00038 -0.00006 3.13794 D100 0.00325 0.00000 -0.00041 0.00078 0.00037 0.00362 D101 -3.11096 0.00007 0.00256 -0.00220 0.00037 -3.11060 D102 0.02497 0.00016 0.00129 0.00158 0.00288 0.02785 D103 0.00744 -0.00033 -0.00423 0.00215 -0.00208 0.00536 D104 -3.13981 -0.00024 -0.00549 0.00593 0.00043 -3.13938 D105 -0.02389 0.00037 -0.00092 0.00506 0.00415 -0.01975 D106 3.10957 -0.00013 -0.00335 0.00320 -0.00014 3.10942 D107 3.14142 0.00083 0.00607 0.00061 0.00668 -3.13508 D108 -0.00830 0.00032 0.00364 -0.00125 0.00239 -0.00592 D109 3.13704 0.00014 0.00200 -0.00148 0.00052 3.13756 D110 -0.00184 0.00012 0.00212 -0.00187 0.00025 -0.00159 D111 0.00115 0.00005 0.00329 -0.00530 -0.00201 -0.00086 D112 -3.13774 0.00002 0.00340 -0.00568 -0.00228 -3.14002 D113 3.14091 0.00011 0.00098 0.00015 0.00113 -3.14115 D114 0.00114 -0.00007 -0.00088 0.00080 -0.00009 0.00105 D115 -0.00340 0.00014 0.00087 0.00053 0.00140 -0.00200 D116 3.14001 -0.00004 -0.00100 0.00118 0.00018 3.14019 D117 0.00271 -0.00016 -0.00154 0.00042 -0.00112 0.00158 D118 -3.13890 -0.00028 -0.00196 -0.00052 -0.00248 -3.14138 D119 -3.14072 0.00002 0.00034 -0.00024 0.00010 -3.14062 D120 0.00085 -0.00009 -0.00008 -0.00117 -0.00125 -0.00040 D121 3.13684 -0.00056 -0.00313 -0.00187 -0.00500 3.13183 D122 0.00324 -0.00007 -0.00075 -0.00004 -0.00079 0.00246 D123 -0.00474 -0.00045 -0.00273 -0.00095 -0.00368 -0.00842 D124 -3.13833 0.00004 -0.00034 0.00088 0.00054 -3.13779 Item Value Threshold Converged? Maximum Force 0.002252 0.000002 NO RMS Force 0.000526 0.000001 NO Maximum Displacement 0.369264 0.000006 NO RMS Displacement 0.095549 0.000004 NO Predicted change in Energy=-2.827739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993764 7.916665 6.696161 2 9 0 -2.012301 10.787931 2.801340 3 9 0 2.444102 9.427778 0.033116 4 8 0 1.071397 8.429636 4.513432 5 7 0 1.108834 11.220302 5.068388 6 7 0 2.137955 10.976491 5.912051 7 7 0 2.698578 12.583724 4.425325 8 7 0 -0.509162 7.364108 6.500828 9 7 0 3.794034 4.232888 11.959226 10 6 0 3.063126 11.816736 5.487373 11 6 0 1.462901 12.173726 4.190856 12 6 0 -0.114035 10.445144 5.138372 13 6 0 -0.066590 9.197802 4.212015 14 6 0 -1.369471 8.350705 4.396995 15 6 0 -1.395460 7.148332 3.442454 16 6 0 -1.497366 7.874327 5.821669 17 6 0 -2.209009 7.211274 8.051369 18 6 0 -0.889515 6.992839 7.774592 19 6 0 3.003252 4.703432 11.252680 20 6 0 0.112134 6.406292 8.684493 21 6 0 -0.107573 6.360034 10.067299 22 6 0 0.834767 5.798457 10.913741 23 6 0 2.021468 5.281038 10.380078 24 6 0 2.257526 5.328417 9.001346 25 6 0 1.305199 5.888527 8.164481 26 6 0 0.069505 9.650598 2.761156 27 6 0 1.203748 9.316646 2.022734 28 6 0 1.335005 9.763305 0.718121 29 6 0 0.372315 10.541400 0.096572 30 6 0 -0.765841 10.877998 0.820460 31 6 0 -0.895581 10.430340 2.124189 32 1 0 4.030986 11.883989 5.964069 33 1 0 0.797184 12.538832 3.422437 34 1 0 0.892270 8.000623 5.370077 35 1 0 -2.222967 8.994311 4.175384 36 1 0 -2.757815 6.983266 8.952998 37 1 0 -1.012641 6.777934 10.493482 38 1 0 0.658247 5.767888 11.982623 39 1 0 3.176930 4.926710 8.591081 40 1 0 1.481112 5.920861 7.095860 41 1 0 1.978760 8.711663 2.473745 42 1 0 0.509046 10.874088 -0.925190 43 1 0 -1.551305 11.483882 0.385184 44 1 0 -0.955546 11.087706 4.880257 45 1 0 -0.222581 10.130276 6.175863 46 1 0 -0.524142 6.512038 3.611450 47 1 0 -2.299264 6.557119 3.604499 48 1 0 -1.387814 7.484927 2.403230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.937314 0.000000 3 F 8.732126 5.419651 0.000000 4 O 4.642519 4.242878 4.791016 0.000000 5 N 5.513163 3.881744 5.509088 2.845557 0.000000 6 N 6.025936 5.190058 6.087209 3.095182 1.352886 7 N 7.703303 5.296657 5.414449 4.462278 2.190830 8 N 2.552787 5.260058 7.403499 2.753772 4.420411 9 N 9.345815 12.670793 13.078276 8.970245 10.174375 10 C 7.304632 5.833796 5.986588 4.048209 2.085795 11 C 6.652893 3.991016 5.078365 3.778299 1.343296 12 C 4.136757 3.030286 5.800236 2.420345 1.449543 13 C 4.047300 2.881719 4.880539 1.405684 2.491085 14 C 2.848312 2.983189 5.894647 2.444918 3.850630 15 C 3.705606 3.746759 5.617980 2.978945 5.049365 16 C 1.733706 4.228078 7.173265 2.935711 4.307582 17 C 1.717558 6.355625 9.531879 4.976190 5.998213 18 C 2.538569 6.355833 8.773391 4.067521 5.402628 19 C 8.188464 11.558636 12.186498 7.939404 9.181715 20 C 3.985134 7.636980 9.455886 4.734116 6.102812 21 C 4.702953 8.719428 10.798469 6.043067 7.077497 22 C 6.077206 9.940408 11.582312 6.924093 7.977448 23 C 6.757982 10.199727 11.154986 6.725611 8.020088 24 C 6.291975 9.299343 9.862490 5.582636 7.176486 25 C 4.974977 7.985816 8.941057 4.454443 6.168645 26 C 5.279621 2.372564 3.623612 2.359026 2.977834 27 C 6.435835 3.621309 2.347213 2.647240 3.592899 28 C 7.608238 4.073588 1.346071 4.031445 4.593345 29 C 7.859662 3.614269 2.352973 4.945393 5.071718 30 C 6.946726 2.342149 3.609263 4.796661 4.655799 31 C 5.623509 1.354056 4.065858 3.685146 3.648290 32 H 8.100786 6.908365 6.612668 4.774523 3.127571 33 H 6.815642 3.368177 4.886562 4.260393 2.131854 34 H 4.106922 4.775357 5.738302 0.974669 3.241026 35 H 2.847764 2.269240 6.255223 3.359460 4.105288 36 H 2.453614 7.271462 10.611309 6.038593 6.927744 37 H 4.431840 8.732036 11.330932 6.544642 7.325772 38 H 6.775035 10.799473 12.624373 7.940051 8.816943 39 H 7.113931 9.736690 9.697186 5.773299 7.503045 40 H 4.916046 7.371242 7.944065 3.623638 5.686238 41 H 6.571667 4.510740 2.585737 2.250148 3.712440 42 H 8.893875 4.500182 2.598962 5.989173 6.033456 43 H 7.391492 2.556301 4.507193 5.766231 5.392422 44 H 4.184177 2.351275 6.148800 3.362795 2.077170 45 H 3.584723 3.875953 6.733353 2.707440 2.046295 46 H 4.193739 4.599365 5.487849 2.652640 5.192016 47 H 3.448053 4.315922 6.595072 3.961545 5.958471 48 H 4.603773 3.385013 4.906698 3.375373 5.223920 6 7 8 9 10 6 N 0.000000 7 N 2.260055 0.000000 8 N 4.516990 6.468516 0.000000 9 N 9.207992 11.300272 7.623394 0.000000 10 C 1.319964 1.359820 5.797779 9.996693 0.000000 11 C 2.202631 1.322864 5.688360 11.350712 2.090244 12 C 2.439747 3.604545 3.391931 10.019440 3.478134 13 C 3.303615 4.376770 2.965969 9.978681 4.275568 14 C 4.635966 5.870968 2.477825 10.040196 5.731511 15 C 5.765303 6.875366 3.191509 10.390672 6.771608 16 C 4.779869 6.460196 1.303122 8.884176 6.037585 17 C 6.135930 8.129933 2.305865 7.757490 7.455184 18 C 5.338925 7.439757 1.380212 6.860329 6.642645 19 C 8.283860 10.430945 6.480459 1.160152 9.156498 20 C 5.716389 7.936678 2.464105 5.385532 6.942826 21 C 6.604556 8.856673 3.726816 4.829770 7.797734 22 C 7.316232 9.571478 4.871469 3.507322 8.404210 23 C 7.239822 9.447051 5.078568 2.595056 8.230369 24 C 6.438849 8.589177 4.248669 3.508575 7.422619 25 C 5.626216 7.794129 2.870015 4.830686 6.738018 26 C 3.995574 4.276063 4.421316 11.306113 4.591970 27 C 4.330660 4.322124 5.176852 11.458100 4.659556 28 C 5.393835 4.853602 6.526622 12.766941 5.472545 29 C 6.093158 5.321718 7.203240 13.864633 6.158545 30 C 5.862254 5.282684 6.684302 13.748529 6.109197 31 C 4.883494 4.780195 5.357804 12.535105 5.376287 32 H 2.099958 2.152364 6.428871 9.723034 1.080978 33 H 3.230597 2.150139 6.161234 12.281962 3.149584 34 H 3.271278 5.015986 1.909911 8.126065 4.391936 35 H 5.095359 6.096553 3.316983 10.929943 6.134345 36 H 7.011545 9.035329 3.348824 7.715485 8.322040 37 H 6.967327 9.181659 4.066741 5.632920 8.189172 38 H 8.134551 10.379369 5.827593 3.491409 9.195666 39 H 6.697501 8.729960 4.888490 3.493795 7.557673 40 H 5.233759 7.280640 2.529469 5.643686 6.312792 41 H 4.120283 4.395413 4.921692 10.645609 4.460862 42 H 7.029345 6.028675 8.276621 14.862869 6.966554 43 H 6.664409 5.966062 7.447127 14.666561 6.887387 44 H 3.262930 3.974626 4.085424 10.938868 4.129140 45 H 2.521469 4.197256 2.799896 9.184752 3.756865 46 H 5.684264 6.921971 3.012433 9.670912 6.672886 47 H 6.674171 7.872239 3.499203 10.598670 7.743644 48 H 6.077325 6.839970 4.192485 11.346557 6.934506 11 12 13 14 15 11 C 0.000000 12 C 2.524383 0.000000 13 C 3.346030 1.554429 0.000000 14 C 4.762386 2.551947 1.565020 0.000000 15 C 5.829658 3.922646 2.560946 1.535423 0.000000 16 C 5.468782 2.998267 2.527784 1.507644 2.489602 17 C 7.280963 4.830361 4.824613 3.918874 4.680589 18 C 6.724480 4.412419 4.269781 3.671828 4.364353 19 C 10.394583 8.948157 8.899117 8.911999 9.291170 20 C 7.435095 5.379447 5.275181 4.935436 5.504764 21 C 8.414154 6.401757 6.506840 6.140643 6.794750 22 C 9.286324 7.473073 7.568430 7.337616 7.913040 23 C 9.280497 7.661844 7.599081 7.531175 7.955678 24 C 8.404195 6.835771 6.581136 6.594647 6.896207 25 C 7.437627 5.651046 5.334333 5.235469 5.583745 26 C 3.217417 2.513194 1.525954 2.536994 2.978526 27 C 3.595945 3.566127 2.533937 3.632026 3.670568 28 C 4.229229 4.701408 3.806778 4.779513 4.659990 29 C 4.540597 5.066117 4.351409 5.130945 5.082604 30 C 4.243320 4.388231 3.848981 4.420768 4.602356 31 C 3.587888 3.113893 2.562302 3.116906 3.572013 32 H 3.134213 4.464666 5.203405 6.641140 7.630943 33 H 1.080254 2.856270 3.540059 4.815035 5.819413 34 H 4.373897 2.653681 1.921916 2.486950 3.110601 35 H 4.867704 2.734933 2.166267 1.091694 2.151649 36 H 8.211779 5.790125 5.884198 4.955255 5.678851 37 H 8.658290 6.552338 6.797618 6.306194 7.071120 38 H 10.118985 8.325678 8.524790 8.265853 8.891446 39 H 8.649805 7.294160 6.923791 7.069926 7.235379 40 H 6.894759 5.181254 4.631446 4.616691 4.809233 41 H 3.898777 3.805914 2.727887 3.878122 3.842884 42 H 5.364031 6.110565 5.434350 6.182390 6.048530 43 H 4.903515 5.073216 4.698422 5.093574 5.307371 44 H 2.739270 1.089793 2.192835 2.809991 4.216570 45 H 3.310105 1.089639 2.179573 2.765249 4.211788 46 H 6.028164 4.238986 2.789868 2.170797 1.092073 47 H 6.785571 4.716432 3.510999 2.170142 1.092087 48 H 5.771223 4.226866 2.819800 2.173708 1.092402 16 17 18 19 20 16 C 0.000000 17 C 2.432619 0.000000 18 C 2.227198 1.365791 0.000000 19 C 7.733435 6.611001 5.700186 0.000000 20 C 3.597412 2.537035 1.474875 4.225386 0.000000 21 C 4.716988 3.033911 2.503673 3.718427 1.400915 22 C 5.973045 4.410646 3.775441 2.452812 2.420994 23 C 6.315570 5.200542 4.265283 1.434909 2.790477 24 C 5.539964 4.939387 3.765513 2.452595 2.421759 25 C 4.157708 3.756609 2.487627 3.718173 1.400678 26 C 3.870008 6.255259 5.754819 10.256086 6.753758 27 C 4.879366 7.240438 6.547191 10.474344 7.351246 28 C 6.134881 8.535187 7.900491 11.805182 8.730866 29 C 6.586784 9.001764 8.551987 12.863221 9.535155 30 C 5.879564 8.234904 7.966788 12.694982 9.089005 31 C 4.535053 6.871603 6.613887 11.459831 7.761832 32 H 6.830837 8.070231 7.170263 8.976973 7.263833 33 H 5.725285 7.671185 7.248741 11.294820 8.109659 34 H 2.435210 4.174964 3.157860 7.066310 3.759768 35 H 2.119226 4.266459 4.328774 9.788419 5.699351 36 H 3.491123 1.079867 2.208909 6.608788 2.939660 37 H 4.823159 2.753724 2.730148 4.583377 2.162332 38 H 6.858651 5.075360 4.647966 2.676739 3.403448 39 H 6.181191 5.875275 4.633736 2.676589 3.404536 40 H 3.782977 4.024320 2.688807 4.591101 2.152557 41 H 4.898283 7.134315 6.267402 9.704906 6.882762 42 H 7.651429 10.068894 9.628410 13.877990 10.604939 43 H 6.525885 8.801031 8.672416 13.594888 9.870536 44 H 3.391995 5.162736 5.014925 9.850828 6.125992 45 H 2.615308 3.997998 3.583887 8.101278 4.502589 46 H 2.772736 4.800061 4.206711 8.608250 5.113883 47 H 2.700726 4.495633 4.423452 9.489337 5.625294 48 H 3.442290 5.714080 5.416824 10.263087 6.547332 21 22 23 24 25 21 C 0.000000 22 C 1.385582 0.000000 23 C 2.407256 1.400278 0.000000 24 C 2.791807 2.429494 1.399597 0.000000 25 C 2.416394 2.790672 2.406440 1.385998 0.000000 26 C 8.014916 9.049268 8.997287 7.899914 6.698958 27 C 8.670418 9.568899 9.316652 8.106630 7.034441 28 C 10.053378 10.950842 10.673114 9.440926 8.394229 29 C 10.822638 11.820343 11.667973 10.489242 9.360056 30 C 10.312582 11.412187 11.422843 10.337576 9.116945 31 C 8.959985 10.084873 10.157962 9.125074 7.871253 32 H 8.029834 8.470465 8.193794 7.439471 6.943867 33 H 9.118680 10.077386 10.128337 9.232925 8.183619 34 H 5.074949 5.965321 5.811311 4.710702 3.527060 35 H 6.791831 8.060315 8.384620 7.536810 6.164961 36 H 2.941745 4.260860 5.270264 5.281525 4.281156 37 H 1.084168 2.132817 3.385170 3.875766 3.404067 38 H 2.146062 1.083790 2.159524 3.411575 3.874442 39 H 3.875771 3.411806 2.158970 1.083969 2.147197 40 H 3.397977 3.874141 3.389314 2.141188 1.083487 41 H 8.218576 9.001612 8.618649 7.357556 6.388134 42 H 11.899232 12.885202 12.703492 11.504249 10.397683 43 H 11.049051 12.201144 12.293815 11.253230 9.999254 44 H 7.069324 8.220968 8.533934 7.776671 6.551989 45 H 5.419522 6.506161 6.798991 6.098535 4.927590 46 H 6.471061 7.461856 7.335518 6.179775 4.946246 47 H 6.827162 7.988914 8.136682 7.169380 5.850865 48 H 7.851264 8.956162 8.950443 7.840546 6.556892 26 27 28 29 30 26 C 0.000000 27 C 1.394023 0.000000 28 C 2.405865 1.385188 0.000000 29 C 2.825815 2.429280 1.385109 0.000000 30 C 2.443484 2.786137 2.380455 1.390219 0.000000 31 C 1.394674 2.378611 2.719830 2.393977 1.384536 32 H 5.562375 5.488046 6.267821 7.043858 7.104806 33 H 3.051017 3.536516 3.912304 3.902771 3.460014 34 H 3.194656 3.610214 4.994373 5.876713 5.632729 35 H 2.772396 4.059579 5.020278 5.075991 4.114245 36 H 7.310766 8.316683 9.606924 10.044616 9.234451 37 H 8.319381 9.116525 10.487210 11.143496 10.508986 38 H 10.022849 10.587287 11.971230 12.811962 12.358605 39 H 8.121529 8.142983 9.421722 10.561595 10.552053 40 H 5.890095 6.111047 7.447233 8.459837 8.306783 41 H 2.146965 1.081693 2.145365 3.402874 3.867712 42 H 3.908871 3.405656 2.148608 1.083224 2.161630 43 H 3.410748 3.868953 3.376687 2.161454 1.083289 44 H 2.758006 3.995578 4.931940 4.994527 4.069633 45 H 3.460582 4.465970 5.687503 6.122148 5.434571 46 H 3.305446 3.657246 4.732707 5.421601 5.187451 47 H 3.986465 4.731603 5.640808 5.942842 5.363978 48 H 2.634770 3.196273 3.929928 4.214350 3.795384 31 32 33 34 35 31 C 0.000000 32 H 6.413176 0.000000 33 H 2.999439 4.164876 0.000000 34 H 4.431222 5.028409 4.939402 0.000000 35 H 2.833996 7.117693 4.717189 3.481295 0.000000 36 H 7.872920 8.890365 8.607522 5.214927 5.211138 37 H 9.132296 8.486787 9.298553 5.601155 6.804085 38 H 11.015514 9.219818 10.915208 6.983239 8.925479 39 H 9.417854 7.485609 9.503814 5.004345 8.074815 40 H 7.120504 6.583441 7.599956 2.765948 5.629874 41 H 3.367176 5.143699 4.116231 3.174079 4.542023 42 H 3.386533 7.802939 4.664360 6.930661 6.083857 43 H 2.136367 7.902279 3.981611 6.553878 4.584181 44 H 2.834014 5.164708 2.702419 3.631037 2.546665 45 H 4.118134 4.605778 3.797686 2.535273 3.048586 46 H 4.207494 7.425757 6.172833 2.704603 3.060345 47 H 4.377612 8.603207 6.738102 3.922609 2.504324 48 H 2.999269 7.835477 5.599549 3.777156 2.473106 36 37 38 39 40 36 H 0.000000 37 H 2.336853 0.000000 38 H 4.724960 2.455524 0.000000 39 H 6.291391 4.959704 4.307424 0.000000 40 H 4.748281 4.300839 4.957919 2.469781 0.000000 41 H 8.209946 8.775190 10.041330 7.292687 5.422192 42 H 11.108082 12.226205 13.881901 11.534658 9.477162 43 H 9.752879 11.163055 13.116985 11.519091 9.229081 44 H 6.056552 7.077124 9.019334 8.294904 6.127192 45 H 4.903423 5.523063 7.316060 6.668362 4.633372 46 H 5.808915 6.904470 8.486951 6.403743 4.063453 47 H 5.385009 7.011580 8.919794 7.583729 5.185140 48 H 6.710293 8.129746 9.944815 8.103756 5.718200 41 42 43 44 45 41 H 0.000000 42 H 4.288228 0.000000 43 H 4.950621 2.516739 0.000000 44 H 4.477391 5.991150 4.551656 0.000000 45 H 4.534759 7.177290 6.093417 1.769888 0.000000 46 H 3.520971 6.377778 6.015238 4.767884 4.445087 47 H 4.921600 6.858637 5.932657 4.894829 4.867441 48 H 3.583806 5.114965 4.482285 4.393465 4.752725 46 47 48 46 H 0.000000 47 H 1.775708 0.000000 48 H 1.775454 1.770485 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2302047 0.0727309 0.0654019 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.4242217220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3123.3818211779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.035031 -0.002540 0.000401 Rot= 0.999999 -0.000156 -0.000564 0.000927 Ang= -0.13 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3629. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1739 1635. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3629. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1440 986. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99441490 A.U. after 11 cycles NFock= 11 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 -0.000343438 0.000772806 -0.000209876 2 9 -0.000638270 0.000369669 0.000277967 3 9 -0.001270162 0.000375048 0.000585773 4 8 -0.001971165 0.000734553 -0.000020090 5 7 -0.000292117 -0.001329022 0.001133838 6 7 -0.000271149 -0.000943608 0.000580056 7 7 -0.001240690 -0.000213634 -0.000511088 8 7 -0.000495822 0.000858477 0.000698418 9 7 -0.000566825 0.000516636 -0.000619470 10 6 -0.001585728 0.000227898 -0.000934900 11 6 0.001992537 0.001330243 0.000224947 12 6 0.001428841 -0.000143563 -0.000207322 13 6 0.000862155 -0.000237087 0.000109332 14 6 0.000592153 0.000114073 0.000264866 15 6 -0.000091002 -0.000303951 0.000242432 16 6 0.000230817 -0.000574251 -0.000577263 17 6 0.000026378 -0.000182183 -0.000160900 18 6 0.000478187 -0.000086086 -0.000082852 19 6 0.000844953 -0.000915124 0.001094520 20 6 0.000335734 -0.000020836 0.000072325 21 6 0.000482720 -0.000360593 -0.000767932 22 6 0.000311876 -0.000030347 -0.000972878 23 6 0.000177551 0.000086738 0.000094540 24 6 -0.000988856 0.000357726 0.000628779 25 6 -0.000598220 0.000189664 0.000222449 26 6 0.000162647 0.000082167 -0.000535874 27 6 -0.000182555 -0.000014279 0.000261645 28 6 0.001256644 -0.000256629 -0.000746379 29 6 0.000081673 -0.000149556 -0.000027540 30 6 0.000050706 -0.000118456 0.000205995 31 6 0.000629069 0.000451453 -0.000222451 32 1 -0.000191413 -0.000034114 -0.000107725 33 1 0.000125604 -0.000053307 -0.000369248 34 1 0.001049789 -0.000674638 -0.000455846 35 1 -0.000183318 0.000290910 -0.000064267 36 1 0.000093794 -0.000091213 -0.000089267 37 1 -0.000160645 0.000229637 -0.000108174 38 1 0.000344321 -0.000136716 0.000071911 39 1 0.000062643 -0.000017448 0.000304367 40 1 -0.000250838 0.000239300 -0.000126248 41 1 -0.000011349 0.000167120 0.000180216 42 1 0.000161677 -0.000079686 0.000064140 43 1 -0.000151939 0.000014449 0.000089675 44 1 -0.000268381 0.000268312 -0.000484678 45 1 -0.000046748 -0.000310332 0.000718012 46 1 0.000149716 0.000163970 -0.000004763 47 1 -0.000125065 -0.000318196 0.000058661 48 1 -0.000006490 -0.000245991 0.000222167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001992537 RMS 0.000556481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002310247 RMS 0.000439341 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= -9.82D-05 DEPred=-2.83D-04 R= 3.47D-01 Trust test= 3.47D-01 RLast= 2.30D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00253 0.00298 0.00426 0.00598 0.00784 Eigenvalues --- 0.01088 0.01104 0.01247 0.01496 0.01566 Eigenvalues --- 0.01643 0.01694 0.01748 0.01790 0.01798 Eigenvalues --- 0.02034 0.02107 0.02113 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02204 0.02211 0.02217 Eigenvalues --- 0.02220 0.02228 0.02242 0.02251 0.02260 Eigenvalues --- 0.02266 0.02272 0.02281 0.02372 0.02466 Eigenvalues --- 0.02515 0.02529 0.02568 0.04191 0.04517 Eigenvalues --- 0.04923 0.05376 0.05462 0.05571 0.05623 Eigenvalues --- 0.05878 0.06582 0.07292 0.09493 0.12553 Eigenvalues --- 0.15535 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16047 0.16335 0.16704 Eigenvalues --- 0.17620 0.18768 0.20317 0.21975 0.22166 Eigenvalues --- 0.22369 0.22726 0.23268 0.23518 0.23718 Eigenvalues --- 0.23741 0.24416 0.24630 0.24882 0.24994 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25180 Eigenvalues --- 0.26295 0.27246 0.28424 0.28947 0.28985 Eigenvalues --- 0.30656 0.31132 0.33024 0.34218 0.34501 Eigenvalues --- 0.34542 0.34627 0.34786 0.34832 0.35162 Eigenvalues --- 0.35400 0.35486 0.35505 0.35553 0.35570 Eigenvalues --- 0.35611 0.35637 0.35820 0.35957 0.36033 Eigenvalues --- 0.36148 0.39497 0.40279 0.41980 0.42606 Eigenvalues --- 0.43146 0.43237 0.44469 0.45836 0.46583 Eigenvalues --- 0.46780 0.46815 0.46981 0.47162 0.47607 Eigenvalues --- 0.47946 0.48171 0.48398 0.49877 0.51893 Eigenvalues --- 0.52154 0.53670 0.54032 0.56296 0.59771 Eigenvalues --- 0.63183 0.64303 1.28430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.01789418D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.37104 0.25927 0.26285 0.10683 Iteration 1 RMS(Cart)= 0.05244916 RMS(Int)= 0.00035340 Iteration 2 RMS(Cart)= 0.00087356 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27623 0.00002 0.00220 -0.00217 0.00002 3.27625 R2 3.24571 0.00035 0.00081 -0.00021 0.00061 3.24632 R3 2.55880 0.00076 0.00145 -0.00077 0.00068 2.55948 R4 2.54371 -0.00144 -0.00351 0.00221 -0.00130 2.54241 R5 2.65636 -0.00088 -0.00316 0.00213 -0.00103 2.65533 R6 1.84186 -0.00030 -0.00247 0.00201 -0.00046 1.84140 R7 2.55658 -0.00097 -0.00014 -0.00078 -0.00092 2.55567 R8 2.53846 0.00109 0.00206 -0.00088 0.00118 2.53964 R9 2.73924 -0.00178 -0.00343 0.00137 -0.00206 2.73717 R10 2.49437 -0.00003 -0.00028 0.00022 -0.00006 2.49431 R11 2.56969 -0.00022 -0.00016 -0.00008 -0.00024 2.56945 R12 2.49985 -0.00228 -0.00242 0.00043 -0.00199 2.49786 R13 2.46254 -0.00043 -0.00124 0.00088 -0.00036 2.46218 R14 2.60822 -0.00062 -0.00049 -0.00006 -0.00055 2.60767 R15 2.19237 -0.00097 -0.00049 0.00013 -0.00035 2.19202 R16 2.04275 -0.00022 -0.00016 -0.00020 -0.00035 2.04240 R17 2.04138 0.00017 0.00033 -0.00014 0.00019 2.04158 R18 2.93745 -0.00092 -0.00043 -0.00069 -0.00112 2.93633 R19 2.05941 0.00048 0.00060 0.00017 0.00078 2.06019 R20 2.05912 0.00078 0.00076 -0.00006 0.00070 2.05982 R21 2.95746 -0.00054 -0.00131 0.00085 -0.00046 2.95700 R22 2.88364 0.00013 0.00102 -0.00119 -0.00017 2.88347 R23 2.90153 0.00024 -0.00014 0.00040 0.00026 2.90179 R24 2.84903 -0.00076 -0.00140 0.00037 -0.00103 2.84801 R25 2.06300 0.00033 0.00065 -0.00039 0.00026 2.06326 R26 2.06372 0.00002 -0.00018 0.00011 -0.00007 2.06365 R27 2.06375 0.00028 0.00025 0.00013 0.00038 2.06412 R28 2.06434 -0.00029 0.00001 -0.00026 -0.00025 2.06409 R29 2.58097 0.00008 0.00015 -0.00005 0.00010 2.58107 R30 2.04065 -0.00010 -0.00007 -0.00007 -0.00015 2.04050 R31 2.78711 -0.00012 -0.00026 0.00020 -0.00006 2.78705 R32 2.71159 0.00064 0.00059 0.00014 0.00073 2.71232 R33 2.64735 -0.00082 -0.00076 -0.00007 -0.00083 2.64652 R34 2.64690 -0.00106 -0.00079 -0.00027 -0.00106 2.64584 R35 2.61837 0.00021 -0.00022 0.00043 0.00021 2.61858 R36 2.04878 0.00018 0.00038 -0.00014 0.00024 2.04902 R37 2.64614 -0.00084 -0.00046 -0.00041 -0.00086 2.64528 R38 2.04807 0.00002 0.00020 -0.00017 0.00003 2.04809 R39 2.64485 -0.00058 -0.00050 -0.00011 -0.00061 2.64425 R40 2.61916 0.00033 -0.00014 0.00046 0.00032 2.61948 R41 2.04840 -0.00006 0.00015 -0.00022 -0.00007 2.04833 R42 2.04749 0.00009 0.00011 -0.00003 0.00008 2.04757 R43 2.63432 -0.00036 -0.00013 -0.00025 -0.00038 2.63394 R44 2.63555 0.00021 -0.00004 0.00029 0.00024 2.63579 R45 2.61763 0.00000 0.00048 -0.00051 -0.00003 2.61760 R46 2.04410 -0.00003 -0.00011 0.00012 0.00002 2.04412 R47 2.61748 -0.00021 0.00032 -0.00050 -0.00017 2.61731 R48 2.62713 0.00022 -0.00010 0.00030 0.00020 2.62733 R49 2.04700 -0.00006 0.00003 -0.00011 -0.00008 2.04692 R50 2.61639 -0.00022 -0.00028 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0.00091 -0.00024 -0.01100 D80 3.11416 -0.00006 -0.00259 0.00124 -0.00135 3.11281 D81 -3.13736 0.00003 0.00189 -0.00107 0.00082 -3.13654 D82 -0.00303 0.00006 0.00269 -0.00134 0.00136 -0.00168 D83 0.00683 0.00002 0.00118 -0.00074 0.00045 0.00727 D84 3.14115 0.00005 0.00198 -0.00100 0.00098 -3.14105 D85 0.00762 -0.00001 0.00005 -0.00034 -0.00029 0.00733 D86 3.13981 -0.00002 -0.00023 -0.00023 -0.00046 3.13935 D87 -3.11754 0.00004 0.00149 -0.00068 0.00082 -3.11672 D88 0.01465 0.00003 0.00122 -0.00056 0.00065 0.01530 D89 3.13702 0.00003 0.00135 -0.00067 0.00068 3.13769 D90 -0.00050 0.00003 0.00104 -0.00040 0.00064 0.00013 D91 0.00484 0.00004 0.00161 -0.00078 0.00082 0.00566 D92 -3.13269 0.00004 0.00130 -0.00051 0.00079 -3.13190 D93 -3.14088 -0.00002 -0.00131 0.00084 -0.00047 -3.14136 D94 0.00451 -0.00004 -0.00173 0.00081 -0.00092 0.00359 D95 -0.00336 -0.00002 -0.00100 0.00057 -0.00043 -0.00380 D96 -3.14116 -0.00004 -0.00143 0.00055 -0.00088 3.14115 D97 0.00015 -0.00001 -0.00012 0.00001 -0.00011 0.00004 D98 -3.13417 -0.00003 -0.00091 0.00027 -0.00064 -3.13481 D99 3.13794 0.00001 0.00030 0.00003 0.00033 3.13827 D100 0.00362 -0.00002 -0.00049 0.00029 -0.00020 0.00342 D101 -3.11060 0.00002 0.00157 0.00056 0.00214 -3.10846 D102 0.02785 0.00000 -0.00121 0.00304 0.00183 0.02968 D103 0.00536 -0.00016 -0.00137 -0.00315 -0.00452 0.00084 D104 -3.13938 -0.00018 -0.00415 -0.00067 -0.00483 3.13898 D105 -0.01975 -0.00004 -0.00346 0.00302 -0.00044 -0.02019 D106 3.10942 -0.00003 -0.00221 -0.00002 -0.00224 3.10718 D107 -3.13508 0.00016 -0.00044 0.00686 0.00642 -3.12866 D108 -0.00592 0.00017 0.00081 0.00382 0.00463 -0.00129 D109 3.13756 0.00007 0.00100 0.00092 0.00193 3.13949 D110 -0.00159 0.00004 0.00118 0.00033 0.00151 -0.00008 D111 -0.00086 0.00010 0.00382 -0.00158 0.00224 0.00138 D112 -3.14002 0.00007 0.00399 -0.00217 0.00182 -3.13819 D113 -3.14115 0.00004 -0.00016 0.00143 0.00128 -3.13987 D114 0.00105 -0.00003 -0.00061 -0.00016 -0.00077 0.00028 D115 -0.00200 0.00007 -0.00033 0.00203 0.00169 -0.00031 D116 3.14019 0.00000 -0.00079 0.00044 -0.00035 3.13984 D117 0.00158 -0.00006 -0.00026 -0.00143 -0.00168 -0.00010 D118 -3.14138 -0.00006 0.00036 -0.00270 -0.00234 3.13946 D119 -3.14062 0.00001 0.00020 0.00018 0.00038 -3.14024 D120 -0.00040 0.00001 0.00082 -0.00110 -0.00028 -0.00068 D121 3.13183 -0.00005 0.00124 -0.00452 -0.00328 3.12855 D122 0.00246 -0.00007 0.00001 -0.00153 -0.00153 0.00093 D123 -0.00842 -0.00005 0.00063 -0.00327 -0.00264 -0.01106 D124 -3.13779 -0.00006 -0.00060 -0.00028 -0.00088 -3.13868 Item Value Threshold Converged? Maximum Force 0.002310 0.000002 NO RMS Force 0.000439 0.000001 NO Maximum Displacement 0.215809 0.000006 NO RMS Displacement 0.052596 0.000004 NO Predicted change in Energy=-1.637900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995340 7.898115 6.662984 2 9 0 -1.992451 10.846399 2.858837 3 9 0 2.380352 9.461056 -0.027772 4 8 0 1.081491 8.391696 4.452323 5 7 0 1.126885 11.161996 5.084004 6 7 0 2.159116 10.895161 5.916043 7 7 0 2.715322 12.536510 4.462038 8 7 0 -0.506247 7.357843 6.488875 9 7 0 3.789296 4.312503 12.001850 10 6 0 3.082116 11.744161 5.504350 11 6 0 1.478505 12.134506 4.225688 12 6 0 -0.096891 10.389438 5.143463 13 6 0 -0.060545 9.165920 4.186336 14 6 0 -1.359962 8.313459 4.368961 15 6 0 -1.372020 7.100354 3.427593 16 6 0 -1.494115 7.850899 5.797034 17 6 0 -2.214794 7.208672 8.029192 18 6 0 -0.891715 6.997440 7.763905 19 6 0 2.994596 4.767798 11.290037 20 6 0 0.108277 6.427368 8.685968 21 6 0 -0.119433 6.392565 10.067370 22 6 0 0.821346 5.845652 10.925256 23 6 0 2.014775 5.331024 10.405273 24 6 0 2.258452 5.367744 9.027868 25 6 0 1.307968 5.913367 8.179141 26 6 0 0.058033 9.656121 2.746229 27 6 0 1.172466 9.319988 1.979556 28 6 0 1.291910 9.801162 0.686145 29 6 0 0.336757 10.618151 0.104348 30 6 0 -0.780137 10.960648 0.858172 31 6 0 -0.898185 10.478485 2.150548 32 1 0 4.052792 11.798197 5.976555 33 1 0 0.810486 12.517041 3.467672 34 1 0 0.920341 7.942065 5.301658 35 1 0 -2.215786 8.950292 4.136361 36 1 0 -2.767709 6.985296 8.929375 37 1 0 -1.029879 6.809306 10.483433 38 1 0 0.639082 5.824087 11.993407 39 1 0 3.183653 4.968871 8.628108 40 1 0 1.490283 5.937866 7.111342 41 1 0 1.941503 8.686391 2.400530 42 1 0 0.464372 10.977162 -0.909609 43 1 0 -1.558000 11.598083 0.455386 44 1 0 -0.938138 11.040812 4.905634 45 1 0 -0.199166 10.049577 6.174071 46 1 0 -0.494421 6.475382 3.605856 47 1 0 -2.270053 6.501181 3.593791 48 1 0 -1.364551 7.425197 2.384774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.916269 0.000000 3 F 8.723936 5.419694 0.000000 4 O 4.663817 4.244276 4.785585 0.000000 5 N 5.489884 3.844636 5.531241 2.841767 0.000000 6 N 6.009045 5.156006 6.118377 3.093718 1.352402 7 N 7.679227 5.252604 5.452432 4.455219 2.190722 8 N 2.552996 5.249381 7.431194 2.781602 4.371769 9 N 9.348336 12.637842 13.160719 8.998187 10.092599 10 C 7.284914 5.792750 6.025729 4.043301 2.082916 11 C 6.625911 3.946521 5.104173 3.770624 1.343919 12 C 4.112984 3.003577 5.808639 2.420172 1.448450 13 C 4.044024 2.884185 4.878913 1.405140 2.490003 14 C 2.847720 3.016007 5.885422 2.444129 3.848358 15 C 3.706662 3.839436 5.620744 2.955902 5.048283 16 C 1.733717 4.225442 7.178611 2.955411 4.282687 17 C 1.717879 6.325746 9.544802 5.005899 5.955645 18 C 2.539386 6.331334 8.802616 4.099275 5.347909 19 C 8.190716 11.528450 12.267712 7.971633 9.104337 20 C 3.985975 7.608964 9.502360 4.767544 6.035594 21 C 4.703973 8.678005 10.843267 6.080089 7.009615 22 C 6.078377 9.899093 11.639178 6.960522 7.904245 23 C 6.759877 10.169853 11.226719 6.758427 7.943832 24 C 6.292677 9.281314 9.938545 5.609379 7.099849 25 C 4.975582 7.970772 9.004972 4.481359 6.095963 26 C 5.268267 2.373589 3.623023 2.357328 2.979143 27 C 6.428594 3.622122 2.346967 2.642836 3.610079 28 C 7.597677 4.074326 1.345383 4.026782 4.606546 29 C 7.843288 3.614486 2.352149 4.941318 5.071197 30 C 6.926909 2.342097 3.608651 4.794069 4.640575 31 C 5.605216 1.354419 4.065593 3.684016 3.629499 32 H 8.084429 6.868118 6.656668 4.770342 3.124473 33 H 6.784453 3.319364 4.901189 4.249877 2.132788 34 H 4.145804 4.784023 5.730775 0.974426 3.233881 35 H 2.845805 2.297209 6.222970 3.359151 4.118629 36 H 2.453892 7.236061 10.623671 6.069456 6.884734 37 H 4.432197 8.680963 11.364281 6.583018 7.263014 38 H 6.776727 10.751230 12.679444 7.978489 8.744774 39 H 7.114923 9.727377 9.785155 5.794134 7.426019 40 H 4.915731 7.369324 8.010745 3.641260 5.615486 41 H 6.569803 4.511282 2.586376 2.244175 3.740756 42 H 8.876615 4.500473 2.597536 5.984629 6.032950 43 H 7.368174 2.555456 4.506766 5.763970 5.368695 44 H 4.146915 2.310573 6.151950 3.361875 2.076251 45 H 3.561799 3.852476 6.742635 2.711654 2.045515 46 H 4.198189 4.680589 5.511970 2.621501 5.174737 47 H 3.449262 4.415670 6.595668 3.942584 5.956771 48 H 4.602848 3.510501 4.897897 3.345445 5.239920 6 7 8 9 10 6 N 0.000000 7 N 2.262194 0.000000 8 N 4.465974 6.426910 0.000000 9 N 9.111856 11.208767 7.623560 0.000000 10 C 1.319932 1.359695 5.751993 9.896824 0.000000 11 C 2.203748 1.321812 5.646040 11.269080 2.087802 12 C 2.437664 3.603165 3.341897 9.953344 3.474421 13 C 3.302886 4.375194 2.961330 9.972922 4.273267 14 C 4.630612 5.869477 2.477109 10.039098 5.726333 15 C 5.749945 6.879552 3.191756 10.388896 6.761449 16 C 4.756868 6.438674 1.302931 8.884503 6.015400 17 C 6.098089 8.088045 2.305203 7.760084 7.416383 18 C 5.283407 7.388797 1.379919 6.861554 6.590013 19 C 8.192827 10.346615 6.481928 1.159965 9.063744 20 C 5.642659 7.871460 2.463867 5.386801 6.872750 21 C 6.534422 8.786560 3.726528 4.831876 7.727266 22 C 7.237361 9.493572 4.871417 3.509747 8.324044 23 C 7.150779 9.366527 5.079539 2.595258 8.141657 24 C 6.343947 8.511565 4.248593 3.507361 7.331596 25 C 5.537539 7.724216 2.869649 4.830409 6.655844 26 C 3.999687 4.278063 4.428080 11.320031 4.594804 27 C 4.353226 4.346163 5.196350 11.505176 4.684821 28 C 5.413013 4.874997 6.547889 12.822148 5.495014 29 C 6.097010 5.322324 7.218202 13.900783 6.161568 30 C 5.850262 5.262075 6.690294 13.757147 6.092444 31 C 4.868230 4.757719 5.358461 12.531558 5.356559 32 H 2.098844 2.151207 6.384673 9.612971 1.080791 33 H 3.231690 2.148847 6.121992 12.207372 3.147333 34 H 3.260799 5.003583 1.945753 8.142309 4.378389 35 H 5.107793 6.105968 3.315530 10.928678 6.143685 36 H 6.974297 8.990923 3.347991 7.718693 8.282394 37 H 6.908325 9.115075 4.065904 5.635962 8.127273 38 H 8.059817 10.299947 5.827869 3.494109 9.117212 39 H 6.597415 8.651279 4.888646 3.489951 7.461415 40 H 5.143039 7.215375 2.527832 5.643078 6.231325 41 H 4.157506 4.435316 4.946826 10.711236 4.503849 42 H 7.033378 6.029339 8.293319 14.905655 6.969917 43 H 6.643029 5.932553 7.449082 14.662677 6.858867 44 H 3.261153 3.972613 4.032052 10.861632 4.124998 45 H 2.518548 4.196443 2.727423 9.098618 3.753259 46 H 5.649130 6.911785 3.015075 9.670625 6.644993 47 H 6.657136 7.876104 3.496626 10.592519 7.732062 48 H 6.076738 6.861918 4.193432 11.346328 6.939601 11 12 13 14 15 11 C 0.000000 12 C 2.523776 0.000000 13 C 3.344058 1.553836 0.000000 14 C 4.762123 2.550469 1.564777 0.000000 15 C 5.839960 3.922784 2.561683 1.535559 0.000000 16 C 5.445630 2.970449 2.525619 1.507101 2.488469 17 C 7.236776 4.788550 4.820699 3.917726 4.679392 18 C 6.672807 4.359370 4.265225 3.671076 4.364044 19 C 10.318524 8.884847 8.896062 8.912641 9.291188 20 C 7.371773 5.318781 5.270185 4.934533 5.504061 21 C 8.345570 6.341952 6.502424 6.140082 6.793863 22 C 9.212261 7.410687 7.564057 7.337110 7.912021 23 C 9.206639 7.598245 7.595298 7.531323 7.955433 24 C 8.334166 6.771533 6.576042 6.593601 6.895313 25 C 7.373021 5.587860 5.328641 5.234096 5.582874 26 C 3.216975 2.511670 1.525866 2.539038 3.006868 27 C 3.613901 3.572856 2.532575 3.624300 3.673962 28 C 4.243545 4.705583 3.805786 4.775858 4.680430 29 C 4.537440 5.062908 4.350799 5.135892 5.132132 30 C 4.221323 4.376851 3.849096 4.435025 4.674839 31 C 3.563322 3.099603 2.562987 3.133996 3.642408 32 H 3.131389 4.460775 5.201279 6.635184 7.615479 33 H 1.080357 2.856274 3.536267 4.815939 5.839987 34 H 4.364151 2.655074 1.924552 2.491513 3.078232 35 H 4.878010 2.752292 2.166577 1.091830 2.153268 36 H 8.165131 5.749311 5.880499 4.954104 5.677216 37 H 8.591223 6.496391 6.793133 6.305410 7.070123 38 H 10.043081 8.264734 8.521014 8.265914 8.890813 39 H 8.581092 7.230993 6.918770 7.069019 7.234827 40 H 6.835604 5.119391 4.623966 4.613892 4.807719 41 H 3.928749 3.818259 2.725298 3.861796 3.814421 42 H 5.360894 6.107381 5.433672 6.187633 6.100270 43 H 4.870656 5.057048 4.698700 5.113125 5.394273 44 H 2.738367 1.090204 2.191523 2.811478 4.230847 45 H 3.310242 1.090009 2.179715 2.760431 4.197219 46 H 6.025139 4.223990 2.786431 2.170257 1.092038 47 H 6.795979 4.716212 3.511961 2.171061 1.092288 48 H 5.800821 4.243118 2.824213 2.173943 1.092269 16 17 18 19 20 16 C 0.000000 17 C 2.431946 0.000000 18 C 2.227073 1.365846 0.000000 19 C 7.734799 6.612769 5.701607 0.000000 20 C 3.597226 2.537409 1.474844 4.226841 0.000000 21 C 4.717229 3.034920 2.503646 3.719134 1.400476 22 C 5.973360 4.411707 3.775624 2.453130 2.421007 23 C 6.316481 5.201978 4.266316 1.435298 2.791544 24 C 5.539504 4.939261 3.765245 2.453416 2.421354 25 C 4.156937 3.756348 2.487216 3.719505 1.400118 26 C 3.869807 6.250235 5.757402 10.272086 6.760760 27 C 4.882829 7.247708 6.566107 10.522720 7.380766 28 C 6.138945 8.540392 7.919833 11.860709 8.762456 29 C 6.589116 8.996560 8.560811 12.900014 9.552961 30 C 5.879852 8.219433 7.962952 12.705267 9.089240 31 C 4.533895 6.854457 6.605111 11.458444 7.754755 32 H 6.810401 8.034904 7.119693 8.875775 7.193464 33 H 5.701754 7.624864 7.198687 11.225440 8.050331 34 H 2.466435 4.219760 3.199769 7.087961 3.795696 35 H 2.118327 4.264665 4.327340 9.788586 5.697836 36 H 3.490397 1.079788 2.208579 6.610157 2.939697 37 H 4.823148 2.754417 2.729527 4.584187 2.161517 38 H 6.859558 5.077075 4.648525 2.675616 3.403653 39 H 6.180823 5.875256 4.633634 2.676199 3.404189 40 H 3.780705 4.023057 2.687461 4.592766 2.151511 41 H 4.902831 7.151244 6.296464 9.771781 6.926084 42 H 7.654296 10.063876 9.638827 13.920833 10.625560 43 H 6.525235 8.778431 8.661657 13.592961 9.861808 44 H 3.358459 5.106051 4.951840 9.776385 6.055557 45 H 2.579387 3.946513 3.510375 8.016883 4.418659 46 H 2.773571 4.802426 4.209484 8.610210 5.115964 47 H 2.697795 4.491812 4.419947 9.484373 5.620691 48 H 3.441153 5.712202 5.416789 10.264874 6.547514 21 22 23 24 25 21 C 0.000000 22 C 1.385694 0.000000 23 C 2.407466 1.399820 0.000000 24 C 2.790190 2.427705 1.399275 0.000000 25 C 2.415060 2.789720 2.407148 1.386168 0.000000 26 C 8.017568 9.055319 9.010897 7.917766 6.714691 27 C 8.697789 9.603116 9.360236 8.153423 7.075187 28 C 10.080565 10.986668 10.722225 9.495986 8.441575 29 C 10.831689 11.836537 11.699508 10.530380 9.395771 30 C 10.301128 11.405004 11.430281 10.356521 9.134102 31 C 8.943001 10.070523 10.154909 9.131351 7.877268 32 H 7.960093 8.388366 8.098850 7.340361 6.856870 33 H 9.051517 10.006154 10.060788 9.171959 8.127358 34 H 5.118016 6.002467 5.836284 4.722533 3.542002 35 H 6.790694 8.059284 8.384271 7.535270 6.163102 36 H 2.942741 4.261882 5.271341 5.280953 4.280540 37 H 1.084295 2.133277 3.385461 3.874261 3.402646 38 H 2.146656 1.083804 2.158196 3.409550 3.873501 39 H 3.874113 3.409711 2.157718 1.083930 2.147519 40 H 3.396474 3.873231 3.390181 2.142007 1.083528 41 H 8.263748 9.055137 8.679848 7.418591 6.440759 42 H 11.910223 12.904412 12.740061 11.551526 10.438345 43 H 11.025295 12.180720 12.289874 11.263654 10.009304 44 H 6.994283 8.143790 8.459751 7.706796 6.484715 45 H 5.342085 6.425589 6.713370 6.008628 4.837354 46 H 6.472916 7.463339 7.337417 6.180889 4.947667 47 H 6.822330 7.983536 8.131746 7.163884 5.845784 48 H 7.851047 8.956168 8.951749 7.841554 6.557643 26 27 28 29 30 26 C 0.000000 27 C 1.393820 0.000000 28 C 2.405709 1.385174 0.000000 29 C 2.825371 2.429000 1.385018 0.000000 30 C 2.443169 2.786024 2.380626 1.390326 0.000000 31 C 1.394801 2.378855 2.720250 2.394060 1.384432 32 H 5.566111 5.514870 6.292778 7.048705 7.089185 33 H 3.044919 3.544950 3.917226 3.891292 3.429568 34 H 3.195588 3.605357 4.989715 5.874864 5.634539 35 H 2.756975 4.033452 4.993185 5.055131 4.104770 36 H 7.304069 8.323206 9.610434 10.035758 9.214021 37 H 8.315782 9.136179 10.503749 11.140035 10.485307 38 H 10.026585 10.619935 12.004061 12.822799 12.344711 39 H 8.144711 8.196360 9.487070 10.614785 10.582293 40 H 5.910244 6.154266 7.499838 8.504920 8.335783 41 H 2.146472 1.081703 2.145647 3.402845 3.867614 42 H 3.908377 3.405128 2.148075 1.083182 2.161972 43 H 3.410387 3.868884 3.377005 2.161850 1.083343 44 H 2.751863 3.997226 4.930915 4.985613 4.051338 45 H 3.459922 4.472990 5.692306 6.119806 5.424607 46 H 3.340848 3.676295 4.772473 5.487617 5.267732 47 H 4.011483 4.733114 5.659670 5.993422 5.439697 48 H 2.670472 3.192317 3.948080 4.276651 3.895056 31 32 33 34 35 31 C 0.000000 32 H 6.394697 0.000000 33 H 2.968179 4.162184 0.000000 34 H 4.435082 5.013730 4.930109 0.000000 35 H 2.831059 7.126847 4.725163 3.494242 0.000000 36 H 7.851751 8.854513 8.557680 5.260936 5.209493 37 H 9.105888 8.428199 9.229631 5.651309 6.802611 38 H 10.995840 9.140346 10.840349 7.024560 8.925055 39 H 9.432710 7.377386 9.446528 5.002773 8.073502 40 H 7.136630 6.495974 7.551424 2.759820 5.626737 41 H 3.367183 5.189300 4.134232 3.164386 4.512848 42 H 3.386709 7.808336 4.653129 6.928171 6.062446 43 H 2.135985 7.874284 3.940568 6.557057 4.581819 44 H 2.812171 5.160415 2.702716 3.634970 2.567964 45 H 4.106255 4.601721 3.798996 2.540868 3.070415 46 H 4.278525 7.391192 6.182517 2.651123 3.060998 47 H 4.447912 8.585704 6.759897 3.895069 2.509078 48 H 3.097568 7.834005 5.641838 3.741136 2.473575 36 37 38 39 40 36 H 0.000000 37 H 2.337973 0.000000 38 H 4.726830 2.456850 0.000000 39 H 6.290901 4.958154 4.304820 0.000000 40 H 4.746877 4.299026 4.957020 2.471240 0.000000 41 H 8.227771 8.813960 10.095166 7.358371 5.472636 42 H 11.098961 12.223142 13.895054 11.595779 9.527993 43 H 9.723667 11.125333 13.087863 11.542232 9.253748 44 H 5.998753 7.001850 8.940826 8.228878 6.066501 45 H 4.855814 5.455276 7.240311 6.578703 4.543004 46 H 5.810999 6.906467 8.488818 6.404750 4.064039 47 H 5.380565 7.007149 8.914879 7.578603 5.179828 48 H 6.707770 8.128937 9.945046 8.105487 5.718626 41 42 43 44 45 41 H 0.000000 42 H 4.287956 0.000000 43 H 4.950561 2.517685 0.000000 44 H 4.484548 5.982318 4.527636 0.000000 45 H 4.547566 7.174902 6.078459 1.771315 0.000000 46 H 3.503583 6.447846 6.107269 4.767541 4.411097 47 H 4.892465 6.913183 6.027854 4.909499 4.851550 48 H 3.538481 5.178259 4.601406 4.428231 4.754395 46 47 48 46 H 0.000000 47 H 1.775860 0.000000 48 H 1.774913 1.770724 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2322762 0.0728701 0.0654008 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.2205377074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.1781169933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.012814 0.001126 0.004832 Rot= 1.000000 0.000215 -0.000196 0.000155 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 7.44D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2912 1511. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99454030 A.U. after 11 cycles NFock= 11 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 -0.000256308 0.000135475 -0.000129491 2 9 -0.000662703 -0.000241938 0.000139854 3 9 -0.000787784 0.000260176 0.000398617 4 8 -0.001440652 -0.000522023 0.001029985 5 7 -0.000818476 -0.001122302 0.000299916 6 7 -0.000070295 0.000127006 -0.000182772 7 7 -0.000713678 -0.000489799 0.000101267 8 7 0.000043617 0.000199215 -0.000517664 9 7 -0.000500759 0.000196803 -0.000227518 10 6 0.000186756 0.000177592 -0.000127075 11 6 0.000774003 0.000754007 0.000112181 12 6 0.000740865 0.000238953 0.000261207 13 6 0.000349551 0.000021978 0.000265175 14 6 0.000528241 0.000146462 0.000065474 15 6 0.000009114 -0.000006873 0.000078691 16 6 0.000379203 -0.000301353 0.000080814 17 6 -0.000039297 0.000155040 0.000111883 18 6 0.000247080 -0.000131251 -0.000281081 19 6 0.000803874 -0.000324948 0.000306548 20 6 0.000124969 -0.000012858 0.000034209 21 6 0.000276249 -0.000196793 -0.000311014 22 6 0.000033934 0.000032456 -0.000580484 23 6 -0.000022773 -0.000042805 0.000224396 24 6 -0.000562515 0.000201821 0.000245966 25 6 -0.000190253 0.000051377 0.000140793 26 6 0.000119850 0.000014458 -0.000282554 27 6 -0.000153165 -0.000202597 -0.000066497 28 6 0.000796423 -0.000226238 -0.000592254 29 6 0.000016742 -0.000007039 0.000035343 30 6 0.000044624 -0.000066867 0.000084422 31 6 0.000349620 0.000031249 -0.000217167 32 1 -0.000006675 0.000013258 -0.000015347 33 1 0.000041792 -0.000045325 -0.000187092 34 1 0.000357086 0.000520747 -0.000384300 35 1 -0.000205715 0.000492316 -0.000269683 36 1 0.000053463 -0.000016289 -0.000006837 37 1 -0.000095794 0.000129910 -0.000048384 38 1 0.000169578 -0.000072619 0.000061144 39 1 0.000057370 -0.000019664 0.000144220 40 1 -0.000116569 0.000111446 -0.000044979 41 1 -0.000042093 0.000148822 0.000054235 42 1 0.000093365 -0.000052997 0.000023531 43 1 -0.000089114 0.000010298 0.000058346 44 1 -0.000009210 -0.000039020 -0.000135208 45 1 0.000110381 -0.000042362 0.000231774 46 1 0.000019851 0.000096405 -0.000014129 47 1 -0.000054171 -0.000117029 0.000020130 48 1 0.000110399 0.000033721 0.000011412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440652 RMS 0.000331316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001187391 RMS 0.000246954 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= -1.25D-04 DEPred=-1.64D-04 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 2.5227D-01 4.2617D-01 Trust test= 7.66D-01 RLast= 1.42D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00255 0.00299 0.00614 0.00716 0.00832 Eigenvalues --- 0.01092 0.01106 0.01294 0.01508 0.01606 Eigenvalues --- 0.01663 0.01702 0.01782 0.01797 0.01958 Eigenvalues --- 0.02048 0.02107 0.02115 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02204 0.02209 0.02217 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 0.02560 0.02979 0.04240 0.04491 Eigenvalues --- 0.05055 0.05377 0.05464 0.05593 0.05617 Eigenvalues --- 0.05889 0.06652 0.07828 0.09494 0.12608 Eigenvalues --- 0.15639 0.15998 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16054 0.16363 0.17303 Eigenvalues --- 0.17504 0.18949 0.20752 0.21988 0.22079 Eigenvalues --- 0.22479 0.22711 0.23080 0.23503 0.23707 Eigenvalues --- 0.23844 0.24181 0.24616 0.24912 0.24993 Eigenvalues --- 0.24997 0.25000 0.25000 0.25028 0.25615 Eigenvalues --- 0.26146 0.27015 0.27941 0.28935 0.29478 Eigenvalues --- 0.30798 0.31042 0.32977 0.34492 0.34543 Eigenvalues --- 0.34623 0.34642 0.34784 0.34947 0.35168 Eigenvalues --- 0.35407 0.35489 0.35504 0.35557 0.35569 Eigenvalues --- 0.35610 0.35754 0.35874 0.35938 0.36043 Eigenvalues --- 0.37555 0.39972 0.40241 0.41999 0.42597 Eigenvalues --- 0.43253 0.43258 0.45239 0.45836 0.46226 Eigenvalues --- 0.46807 0.46895 0.46969 0.47154 0.47546 Eigenvalues --- 0.47933 0.48059 0.48243 0.49928 0.51928 Eigenvalues --- 0.53326 0.53648 0.54047 0.56686 0.59437 Eigenvalues --- 0.62787 0.64420 1.28479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.09700450D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.45466 0.18044 0.10065 0.13085 0.13339 Iteration 1 RMS(Cart)= 0.01673013 RMS(Int)= 0.00006615 Iteration 2 RMS(Cart)= 0.00011070 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27625 0.00002 0.00149 -0.00143 0.00006 3.27631 R2 3.24632 0.00017 0.00034 0.00018 0.00053 3.24685 R3 2.55948 0.00054 0.00074 0.00000 0.00074 2.56022 R4 2.54241 -0.00091 -0.00194 0.00064 -0.00129 2.54111 R5 2.65533 -0.00076 -0.00180 0.00060 -0.00120 2.65413 R6 1.84140 -0.00063 -0.00151 0.00077 -0.00074 1.84066 R7 2.55567 -0.00009 0.00022 -0.00065 -0.00043 2.55524 R8 2.53964 0.00046 0.00103 -0.00012 0.00090 2.54054 R9 2.73717 -0.00083 -0.00150 -0.00034 -0.00184 2.73533 R10 2.49431 0.00004 -0.00018 0.00018 0.00000 2.49431 R11 2.56945 -0.00024 -0.00002 -0.00030 -0.00032 2.56913 R12 2.49786 -0.00070 -0.00096 -0.00042 -0.00138 2.49648 R13 2.46218 -0.00050 -0.00069 0.00018 -0.00051 2.46167 R14 2.60767 -0.00031 -0.00010 -0.00043 -0.00052 2.60714 R15 2.19202 -0.00056 -0.00020 -0.00015 -0.00034 2.19167 R16 2.04240 -0.00001 0.00001 -0.00018 -0.00017 2.04223 R17 2.04158 0.00009 0.00014 0.00006 0.00019 2.04177 R18 2.93633 -0.00012 0.00032 -0.00099 -0.00067 2.93565 R19 2.06019 0.00001 0.00012 0.00024 0.00036 2.06055 R20 2.05982 0.00022 0.00016 0.00042 0.00058 2.06040 R21 2.95700 -0.00119 -0.00044 -0.00164 -0.00208 2.95492 R22 2.88347 0.00021 0.00060 -0.00034 0.00025 2.88372 R23 2.90179 -0.00006 -0.00022 0.00025 0.00002 2.90181 R24 2.84801 -0.00082 -0.00037 -0.00116 -0.00154 2.84647 R25 2.06326 0.00050 0.00035 0.00038 0.00073 2.06399 R26 2.06365 -0.00004 -0.00012 0.00004 -0.00008 2.06357 R27 2.06412 0.00011 0.00003 0.00028 0.00030 2.06443 R28 2.06409 0.00000 0.00013 -0.00024 -0.00011 2.06398 R29 2.58107 0.00022 0.00003 0.00021 0.00024 2.58132 R30 2.04050 -0.00003 0.00000 -0.00010 -0.00010 2.04040 R31 2.78705 -0.00007 -0.00013 0.00001 -0.00012 2.78694 R32 2.71232 0.00031 0.00012 0.00053 0.00064 2.71296 R33 2.64652 -0.00039 -0.00020 -0.00053 -0.00073 2.64579 R34 2.64584 -0.00047 -0.00012 -0.00078 -0.00090 2.64494 R35 2.61858 0.00002 -0.00023 0.00034 0.00011 2.61869 R36 2.04902 0.00011 0.00017 0.00008 0.00024 2.04926 R37 2.64528 -0.00035 0.00002 -0.00072 -0.00069 2.64458 R38 2.04809 0.00003 0.00013 -0.00007 0.00006 2.04815 R39 2.64425 -0.00028 -0.00011 -0.00041 -0.00052 2.64373 R40 2.61948 0.00008 -0.00022 0.00042 0.00020 2.61968 R41 2.04833 0.00000 0.00013 -0.00016 -0.00003 2.04830 R42 2.04757 0.00003 0.00003 0.00003 0.00007 2.04764 R43 2.63394 -0.00004 0.00004 -0.00024 -0.00021 2.63373 R44 2.63579 0.00000 -0.00016 0.00025 0.00009 2.63589 R45 2.61760 0.00010 0.00034 -0.00025 0.00009 2.61769 R46 2.04412 -0.00010 -0.00006 -0.00004 -0.00010 2.04402 R47 2.61731 -0.00008 0.00031 -0.00044 -0.00013 2.61718 R48 2.62733 0.00009 -0.00014 0.00031 0.00016 2.62750 R49 2.04692 -0.00003 0.00005 -0.00012 -0.00007 2.04685 R50 2.61620 -0.00013 -0.00011 -0.00010 -0.00021 2.61599 R51 2.04722 0.00005 0.00005 0.00006 0.00010 2.04732 A1 1.56366 -0.00040 -0.00030 -0.00064 -0.00094 1.56271 A2 1.85962 0.00021 0.00095 0.00179 0.00274 1.86236 A3 1.91347 -0.00022 -0.00105 0.00130 0.00026 1.91373 A4 2.11108 0.00011 -0.00128 0.00095 -0.00032 2.11075 A5 2.25652 0.00011 0.00212 -0.00204 0.00009 2.25661 A6 1.78741 0.00006 0.00136 -0.00240 -0.00104 1.78637 A7 1.78468 0.00026 0.00130 -0.00175 -0.00046 1.78422 A8 1.95807 -0.00017 -0.00017 -0.00008 -0.00025 1.95782 A9 2.01008 -0.00011 -0.00144 0.00255 0.00110 2.01118 A10 2.12224 0.00007 0.00088 -0.00139 -0.00051 2.12173 A11 2.15085 0.00004 0.00056 -0.00115 -0.00059 2.15026 A12 1.92911 0.00001 -0.00017 0.00031 0.00014 1.92925 A13 2.14428 0.00005 -0.00048 0.00084 0.00036 2.14463 A14 2.20973 -0.00006 0.00067 -0.00114 -0.00047 2.20927 A15 1.95512 -0.00010 -0.00075 0.00057 -0.00018 1.95495 A16 1.90109 0.00010 0.00231 -0.00219 0.00012 1.90121 A17 1.85917 -0.00007 -0.00086 0.00043 -0.00044 1.85873 A18 1.93279 -0.00008 -0.00103 0.00005 -0.00098 1.93180 A19 1.91675 0.00010 0.00042 0.00010 0.00052 1.91727 A20 1.89669 0.00005 -0.00004 0.00107 0.00103 1.89771 A21 1.91375 -0.00041 0.00089 -0.00146 -0.00057 1.91319 A22 1.93121 -0.00013 -0.00175 0.00024 -0.00151 1.92971 A23 1.86765 0.00049 0.00058 0.00092 0.00150 1.86914 A24 1.91522 0.00029 0.00033 -0.00065 -0.00031 1.91491 A25 1.90732 0.00040 0.00010 0.00129 0.00140 1.90872 A26 1.92805 -0.00064 -0.00013 -0.00031 -0.00044 1.92760 A27 1.94481 0.00026 -0.00124 0.00114 -0.00010 1.94471 A28 1.93020 -0.00066 -0.00171 -0.00186 -0.00357 1.92663 A29 1.88420 0.00001 0.00074 -0.00024 0.00050 1.88470 A30 1.91530 0.00005 0.00076 -0.00179 -0.00103 1.91427 A31 1.90079 -0.00007 0.00067 0.00125 0.00193 1.90271 A32 1.88716 0.00042 0.00086 0.00161 0.00247 1.88962 A33 1.92382 -0.00011 -0.00099 0.00014 -0.00085 1.92297 A34 1.92467 0.00012 0.00068 0.00021 0.00089 1.92556 A35 1.92867 -0.00005 -0.00022 0.00018 -0.00003 1.92864 A36 1.89858 0.00001 0.00051 -0.00041 0.00010 1.89868 A37 1.89711 0.00000 -0.00036 -0.00025 -0.00061 1.89650 A38 1.89023 0.00004 0.00039 0.00011 0.00050 1.89073 A39 1.98407 0.00051 0.00012 0.00084 0.00096 1.98503 A40 2.14361 0.00058 -0.00113 0.00201 0.00089 2.14451 A41 2.15532 -0.00109 0.00103 -0.00280 -0.00177 2.15355 A42 1.92595 0.00007 -0.00021 0.00069 0.00048 1.92643 A43 2.10990 0.00001 0.00092 -0.00086 0.00005 2.10995 A44 2.24715 -0.00008 -0.00075 0.00021 -0.00054 2.24662 A45 1.99289 0.00000 0.00057 -0.00081 -0.00023 1.99265 A46 2.08199 -0.00001 -0.00029 0.00027 -0.00002 2.08198 A47 2.20825 0.00001 -0.00028 0.00053 0.00025 2.20850 A48 2.11302 0.00007 0.00027 0.00011 0.00038 2.11340 A49 2.09043 0.00006 -0.00020 0.00035 0.00016 2.09058 A50 2.07974 -0.00013 -0.00008 -0.00046 -0.00054 2.07920 A51 2.10609 0.00009 0.00003 0.00031 0.00034 2.10642 A52 2.10072 -0.00016 -0.00039 -0.00037 -0.00075 2.09996 A53 2.07625 0.00006 0.00035 0.00005 0.00040 2.07665 A54 2.08742 0.00019 0.00033 0.00033 0.00066 2.08808 A55 2.09883 0.00010 0.00044 0.00026 0.00070 2.09953 A56 2.09689 -0.00029 -0.00077 -0.00059 -0.00137 2.09552 A57 2.09127 0.00022 0.00018 0.00043 0.00061 2.09188 A58 2.09233 0.00019 0.00047 0.00034 0.00081 2.09315 A59 2.09958 -0.00041 -0.00066 -0.00077 -0.00142 2.09815 A60 2.08706 0.00029 0.00055 0.00052 0.00107 2.08813 A61 2.09674 -0.00030 -0.00077 -0.00061 -0.00137 2.09537 A62 2.09938 0.00002 0.00022 0.00008 0.00031 2.09969 A63 2.10644 -0.00002 -0.00018 0.00007 -0.00011 2.10633 A64 2.08588 -0.00015 -0.00059 -0.00023 -0.00082 2.08506 A65 2.09084 0.00017 0.00077 0.00017 0.00094 2.09178 A66 2.09878 0.00031 0.00038 -0.00049 -0.00010 2.09868 A67 2.14029 -0.00037 -0.00042 0.00025 -0.00016 2.14013 A68 2.04363 0.00006 0.00006 0.00024 0.00030 2.04394 A69 2.09299 -0.00002 0.00026 -0.00028 -0.00002 2.09298 A70 2.08936 -0.00005 -0.00061 0.00022 -0.00039 2.08897 A71 2.10083 0.00007 0.00033 0.00006 0.00040 2.10122 A72 2.06853 0.00016 0.00077 -0.00027 0.00050 2.06903 A73 2.07618 -0.00009 0.00000 -0.00026 -0.00026 2.07592 A74 2.13848 -0.00006 -0.00077 0.00053 -0.00024 2.13824 A75 2.06186 0.00005 0.00058 -0.00037 0.00021 2.06207 A76 2.10305 -0.00013 -0.00109 0.00042 -0.00067 2.10238 A77 2.11828 0.00009 0.00051 -0.00005 0.00046 2.11874 A78 2.08156 0.00000 -0.00018 0.00021 0.00003 2.08159 A79 2.11785 0.00009 0.00058 -0.00012 0.00046 2.11831 A80 2.08378 -0.00010 -0.00040 -0.00009 -0.00049 2.08329 A81 2.08369 -0.00001 0.00009 0.00032 0.00040 2.08409 A82 2.05156 0.00004 -0.00011 0.00004 -0.00007 2.05149 A83 2.14785 -0.00003 0.00004 -0.00032 -0.00029 2.14756 A84 3.14523 -0.00035 -0.00281 -0.00383 -0.00663 3.13860 A85 3.14071 0.00010 0.00167 -0.00155 0.00012 3.14083 D1 0.00013 0.00003 0.00094 -0.00362 -0.00268 -0.00255 D2 3.12162 0.00007 0.00383 -0.00110 0.00274 3.12436 D3 0.00903 -0.00005 -0.00131 0.00277 0.00145 0.01049 D4 -3.11392 0.00000 0.00053 0.00105 0.00158 -3.11234 D5 1.26334 -0.00039 -0.02035 0.01148 -0.00886 1.25447 D6 -0.85165 -0.00040 -0.02022 0.01309 -0.00713 -0.85878 D7 -2.95308 0.00015 -0.01941 0.01276 -0.00665 -2.95973 D8 0.00598 -0.00002 0.00001 0.00031 0.00032 0.00631 D9 3.08392 0.00001 -0.00269 0.00338 0.00068 3.08460 D10 -0.00741 0.00003 -0.00007 0.00008 0.00002 -0.00739 D11 -3.13752 -0.00008 -0.00178 -0.00106 -0.00284 -3.14036 D12 -3.07845 0.00000 0.00313 -0.00349 -0.00036 -3.07881 D13 0.07461 -0.00011 0.00142 -0.00463 -0.00322 0.07140 D14 -1.58702 -0.00005 -0.00695 0.00511 -0.00183 -1.58885 D15 2.55197 0.00005 -0.00676 0.00621 -0.00055 2.55142 D16 0.50911 -0.00003 -0.00742 0.00584 -0.00158 0.50753 D17 1.47708 -0.00003 -0.01042 0.00903 -0.00140 1.47568 D18 -0.66712 0.00007 -0.01024 0.01012 -0.00011 -0.66723 D19 -2.70998 -0.00001 -0.01089 0.00975 -0.00114 -2.71112 D20 -0.00285 0.00000 0.00005 -0.00062 -0.00058 -0.00343 D21 3.13192 0.00000 -0.00032 0.00042 0.00011 3.13202 D22 -0.00137 0.00002 -0.00009 0.00068 0.00059 -0.00078 D23 -3.13602 0.00001 0.00028 -0.00039 -0.00011 -3.13612 D24 0.00520 -0.00002 0.00009 -0.00044 -0.00034 0.00485 D25 3.13478 0.00009 0.00188 0.00077 0.00265 3.13743 D26 -0.00927 0.00000 -0.00029 0.00341 0.00312 -0.00615 D27 -3.13061 -0.00006 -0.00319 0.00081 -0.00237 -3.13298 D28 0.01669 -0.00005 -0.00076 -0.00123 -0.00199 0.01470 D29 -3.13563 -0.00002 -0.00065 -0.00118 -0.00183 -3.13746 D30 0.94539 0.00024 -0.00043 -0.00186 -0.00228 0.94311 D31 3.06999 0.00000 -0.00180 -0.00291 -0.00472 3.06527 D32 -1.09661 -0.00035 -0.00170 -0.00288 -0.00458 -1.10119 D33 3.07153 0.00025 0.00128 -0.00424 -0.00295 3.06858 D34 -1.08706 0.00001 -0.00009 -0.00529 -0.00539 -1.09244 D35 1.02952 -0.00035 0.00001 -0.00526 -0.00525 1.02428 D36 -1.11681 0.00032 0.00085 -0.00281 -0.00197 -1.11878 D37 1.00779 0.00008 -0.00053 -0.00387 -0.00440 1.00339 D38 3.12437 -0.00027 -0.00042 -0.00383 -0.00426 3.12011 D39 -1.03899 -0.00021 -0.00184 -0.00204 -0.00388 -1.04287 D40 1.09636 -0.00043 -0.00291 -0.00485 -0.00776 1.08860 D41 -3.12546 -0.00029 -0.00241 -0.00411 -0.00651 -3.13197 D42 3.13008 0.00019 -0.00205 0.00005 -0.00200 3.12808 D43 -1.01775 -0.00003 -0.00312 -0.00276 -0.00588 -1.02363 D44 1.04362 0.00012 -0.00261 -0.00202 -0.00463 1.03899 D45 1.02602 -0.00009 -0.00231 -0.00095 -0.00325 1.02276 D46 -3.12182 -0.00030 -0.00338 -0.00375 -0.00713 -3.12895 D47 -1.06045 -0.00016 -0.00287 -0.00301 -0.00588 -1.06633 D48 -0.01387 -0.00028 -0.01301 -0.00418 -0.01720 -0.03106 D49 -3.12133 -0.00044 -0.01420 -0.00439 -0.01859 -3.13991 D50 2.05708 -0.00027 -0.01157 -0.00469 -0.01626 2.04082 D51 -1.05038 -0.00043 -0.01275 -0.00490 -0.01765 -1.06803 D52 -2.11732 -0.00006 -0.01117 -0.00486 -0.01603 -2.13335 D53 1.05840 -0.00022 -0.01236 -0.00507 -0.01743 1.04098 D54 1.01233 -0.00029 -0.00166 -0.00425 -0.00591 1.00641 D55 3.10890 -0.00027 -0.00122 -0.00453 -0.00576 3.10314 D56 -1.08499 -0.00019 -0.00043 -0.00415 -0.00458 -1.08957 D57 -1.13158 0.00033 0.00082 -0.00141 -0.00059 -1.13218 D58 0.96499 0.00035 0.00125 -0.00170 -0.00044 0.96455 D59 3.05429 0.00044 0.00205 -0.00131 0.00073 3.05502 D60 3.08893 -0.00017 -0.00107 -0.00306 -0.00412 3.08481 D61 -1.09768 -0.00015 -0.00063 -0.00334 -0.00397 -1.10165 D62 0.99161 -0.00006 0.00016 -0.00296 -0.00279 0.98882 D63 2.38468 -0.00010 -0.00174 -0.00284 -0.00458 2.38010 D64 -0.77899 -0.00003 0.00142 -0.00002 0.00140 -0.77759 D65 -1.74598 -0.00018 -0.00393 -0.00388 -0.00781 -1.75379 D66 1.37354 -0.00011 -0.00077 -0.00106 -0.00183 1.37171 D67 0.32512 0.00002 -0.00218 -0.00244 -0.00462 0.32050 D68 -2.83854 0.00009 0.00099 0.00037 0.00136 -2.83718 D69 -0.01625 0.00007 0.00144 -0.00150 -0.00006 -0.01631 D70 3.13697 0.00004 0.00132 -0.00155 -0.00023 3.13674 D71 3.10482 0.00001 -0.00056 0.00037 -0.00018 3.10464 D72 -0.02514 -0.00002 -0.00068 0.00033 -0.00035 -0.02549 D73 2.82899 0.00000 -0.00187 0.00246 0.00059 2.82958 D74 -0.31034 -0.00001 -0.00225 0.00252 0.00028 -0.31006 D75 -0.32477 0.00003 -0.00174 0.00250 0.00076 -0.32401 D76 2.81909 0.00002 -0.00212 0.00257 0.00045 2.81954 D77 3.13285 -0.00002 -0.00105 0.00039 -0.00065 3.13219 D78 -0.02653 -0.00004 -0.00161 -0.00003 -0.00164 -0.02817 D79 -0.01100 -0.00001 -0.00067 0.00032 -0.00034 -0.01134 D80 3.11281 -0.00004 -0.00123 -0.00010 -0.00133 3.11148 D81 -3.13654 0.00002 0.00098 -0.00019 0.00079 -3.13575 D82 -0.00168 0.00003 0.00128 0.00001 0.00130 -0.00038 D83 0.00727 0.00001 0.00061 -0.00013 0.00048 0.00775 D84 -3.14105 0.00003 0.00091 0.00008 0.00099 -3.14006 D85 0.00733 0.00000 0.00015 -0.00029 -0.00014 0.00719 D86 3.13935 -0.00001 0.00000 -0.00037 -0.00037 3.13899 D87 -3.11672 0.00003 0.00072 0.00012 0.00084 -3.11588 D88 0.01530 0.00002 0.00057 0.00004 0.00061 0.01592 D89 3.13769 0.00001 0.00061 -0.00015 0.00046 3.13815 D90 0.00013 0.00001 0.00043 0.00007 0.00050 0.00063 D91 0.00566 0.00001 0.00075 -0.00008 0.00067 0.00633 D92 -3.13190 0.00002 0.00057 0.00015 0.00072 -3.13119 D93 -3.14136 0.00000 -0.00067 0.00035 -0.00032 3.14151 D94 0.00359 -0.00002 -0.00080 0.00003 -0.00077 0.00282 D95 -0.00380 -0.00001 -0.00049 0.00012 -0.00036 -0.00416 D96 3.14115 -0.00002 -0.00062 -0.00019 -0.00081 3.14034 D97 0.00004 0.00000 -0.00003 -0.00009 -0.00013 -0.00009 D98 -3.13481 -0.00002 -0.00033 -0.00030 -0.00063 -3.13544 D99 3.13827 0.00001 0.00009 0.00022 0.00032 3.13859 D100 0.00342 0.00000 -0.00021 0.00002 -0.00019 0.00323 D101 -3.10846 -0.00003 0.00017 -0.00067 -0.00049 -3.10895 D102 0.02968 -0.00012 -0.00182 -0.00071 -0.00252 0.02716 D103 0.00084 0.00011 0.00129 -0.00047 0.00082 0.00166 D104 3.13898 0.00002 -0.00070 -0.00051 -0.00121 3.13777 D105 -0.02019 -0.00021 -0.00214 -0.00119 -0.00333 -0.02352 D106 3.10718 0.00007 -0.00056 0.00151 0.00095 3.10813 D107 -3.12866 -0.00037 -0.00329 -0.00138 -0.00467 -3.13334 D108 -0.00129 -0.00009 -0.00172 0.00132 -0.00039 -0.00168 D109 3.13949 -0.00004 -0.00022 0.00017 -0.00005 3.13944 D110 -0.00008 -0.00005 0.00005 -0.00058 -0.00053 -0.00060 D111 0.00138 0.00006 0.00179 0.00021 0.00200 0.00337 D112 -3.13819 0.00005 0.00206 -0.00054 0.00152 -3.13667 D113 -3.13987 -0.00005 -0.00077 0.00005 -0.00072 -3.14059 D114 0.00028 0.00001 -0.00013 -0.00001 -0.00014 0.00014 D115 -0.00031 -0.00004 -0.00104 0.00081 -0.00024 -0.00055 D116 3.13984 0.00002 -0.00040 0.00074 0.00034 3.14018 D117 -0.00010 0.00006 0.00064 0.00002 0.00066 0.00056 D118 3.13946 0.00013 0.00135 0.00025 0.00161 3.14107 D119 -3.14024 0.00000 -0.00001 0.00009 0.00008 -3.14016 D120 -0.00068 0.00006 0.00071 0.00032 0.00103 0.00035 D121 3.12855 0.00027 0.00231 0.00155 0.00385 3.13240 D122 0.00093 0.00000 0.00076 -0.00111 -0.00035 0.00057 D123 -0.01106 0.00021 0.00160 0.00132 0.00293 -0.00813 D124 -3.13868 -0.00006 0.00005 -0.00134 -0.00128 -3.13996 Item Value Threshold Converged? Maximum Force 0.001187 0.000002 NO RMS Force 0.000247 0.000001 NO Maximum Displacement 0.074890 0.000006 NO RMS Displacement 0.016740 0.000004 NO Predicted change in Energy=-4.260822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997427 7.913643 6.670407 2 9 0 -2.013556 10.811926 2.834021 3 9 0 2.406160 9.475120 -0.003683 4 8 0 1.069392 8.392400 4.464704 5 7 0 1.121835 11.160463 5.091616 6 7 0 2.145284 10.891450 5.933373 7 7 0 2.721621 12.525223 4.477669 8 7 0 -0.510551 7.364222 6.484883 9 7 0 3.795968 4.304926 11.984575 10 6 0 3.075093 11.735106 5.526040 11 6 0 1.485597 12.128481 4.232534 12 6 0 -0.105458 10.394810 5.143753 13 6 0 -0.068025 9.169201 4.189927 14 6 0 -1.369138 8.320789 4.369861 15 6 0 -1.381737 7.106918 3.429467 16 6 0 -1.500628 7.858031 5.797260 17 6 0 -2.212126 7.221948 8.033099 18 6 0 -0.890937 7.005855 7.761710 19 6 0 3.004486 4.761938 11.270576 20 6 0 0.111594 6.432970 8.679161 21 6 0 -0.109261 6.398794 10.061302 22 6 0 0.833605 5.848481 10.914802 23 6 0 2.022608 5.329313 10.390202 24 6 0 2.259136 5.366000 9.011831 25 6 0 1.306889 5.915139 8.167182 26 6 0 0.057251 9.653707 2.748319 27 6 0 1.182880 9.328318 1.993658 28 6 0 1.307628 9.803988 0.698661 29 6 0 0.346577 10.604404 0.103847 30 6 0 -0.782046 10.935309 0.845437 31 6 0 -0.905119 10.459145 2.139450 32 1 0 4.041971 11.786370 6.006074 33 1 0 0.826997 12.509993 3.465665 34 1 0 0.907555 7.950934 5.317733 35 1 0 -2.223532 8.960163 4.137158 36 1 0 -2.761133 7.000678 8.936126 37 1 0 -1.016060 6.819797 10.481355 38 1 0 0.657107 5.827546 11.983963 39 1 0 3.181464 4.964201 8.608415 40 1 0 1.484079 5.940115 7.098496 41 1 0 1.957052 8.708924 2.426056 42 1 0 0.478852 10.959067 -0.911005 43 1 0 -1.565884 11.558453 0.431871 44 1 0 -0.941668 11.049604 4.896848 45 1 0 -0.216870 10.058271 6.174832 46 1 0 -0.502796 6.483716 3.607058 47 1 0 -2.278647 6.506208 3.597222 48 1 0 -1.375444 7.430945 2.386446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907739 0.000000 3 F 8.728141 5.419733 0.000000 4 O 4.651167 4.244739 4.788081 0.000000 5 N 5.477476 3.879290 5.518328 2.838652 0.000000 6 N 5.988158 5.187317 6.109230 3.091890 1.352173 7 N 7.666960 5.297062 5.430024 4.450872 2.190620 8 N 2.553593 5.241611 7.420551 2.763058 4.360885 9 N 9.349516 12.642162 13.129387 8.982767 10.082771 10 C 7.265581 5.830402 6.011061 4.040168 2.081864 11 C 6.618579 3.991645 5.082646 3.766356 1.344397 12 C 4.104918 3.024846 5.800875 2.418890 1.447477 13 C 4.038639 2.884808 4.878683 1.404507 2.488761 14 C 2.847737 2.996639 5.891794 2.441425 3.845728 15 C 3.710115 3.805370 5.634098 2.955032 5.045972 16 C 1.733750 4.215374 7.178364 2.943851 4.275664 17 C 1.718159 6.321217 9.539141 4.987159 5.939656 18 C 2.540142 6.326814 8.790305 4.078682 5.333050 19 C 8.192544 11.530767 12.234419 7.952656 9.092033 20 C 3.986666 7.606391 9.482167 4.745354 6.019988 21 C 4.704725 8.679612 10.821046 6.056863 6.991914 22 C 6.079193 9.901573 11.612010 6.937642 7.887314 23 C 6.761390 10.170818 11.196771 6.738148 7.930241 24 C 6.293188 9.277896 9.908884 5.590254 7.087830 25 C 4.976092 7.965330 8.980250 4.461117 6.083319 26 C 5.267035 2.374250 3.622538 2.358241 2.982397 27 C 6.430261 3.622776 2.346772 2.644786 3.599697 28 C 7.600569 4.075042 1.344698 4.028948 4.601368 29 C 7.844889 3.614851 2.351324 4.942925 5.078195 30 C 6.925940 2.342286 3.608020 4.795133 4.658915 31 C 5.602402 1.354812 4.065205 3.684690 3.649064 32 H 8.061791 6.905134 6.643413 4.767712 3.123330 33 H 6.784028 3.369147 4.872431 4.243986 2.133513 34 H 4.132797 4.784035 5.734669 0.974033 3.224612 35 H 2.848064 2.274046 6.232639 3.357527 4.116283 36 H 2.454144 7.233269 10.618096 6.050076 6.867424 37 H 4.432340 8.684113 11.344530 6.559137 7.243015 38 H 6.778001 10.756297 12.651785 7.955357 8.726994 39 H 7.115742 9.722538 9.752832 5.777865 7.416442 40 H 4.915482 7.358922 7.986704 3.622502 5.604535 41 H 6.572203 4.511628 2.586965 2.245933 3.716563 42 H 8.879017 4.500996 2.596121 5.986215 6.040318 43 H 7.365683 2.555002 4.506341 5.764748 5.394019 44 H 4.148001 2.336812 6.140208 3.360334 2.075636 45 H 3.546339 3.867440 6.737536 2.711851 2.044581 46 H 4.201427 4.649020 5.517968 2.617328 5.168684 47 H 3.455718 4.380862 6.612743 3.939494 5.954710 48 H 4.606099 3.469660 4.918526 3.349743 5.240577 6 7 8 9 10 6 N 0.000000 7 N 2.262842 0.000000 8 N 4.449602 6.411846 0.000000 9 N 9.095279 11.183968 7.625747 0.000000 10 C 1.319932 1.359525 5.734183 9.871166 0.000000 11 C 2.204152 1.321079 5.635232 11.253443 2.086720 12 C 2.436388 3.602041 3.338741 9.955132 3.472527 13 C 3.302193 4.373534 2.953066 9.967354 4.271798 14 C 4.626449 5.867129 2.474977 10.039390 5.722369 15 C 5.747356 6.877085 3.187591 10.385069 6.758630 16 C 4.744769 6.430504 1.302660 8.886020 6.003540 17 C 6.071335 8.068932 2.304902 7.760179 7.389765 18 C 5.259212 7.368781 1.379641 6.862557 6.564559 19 C 8.172814 10.319506 6.483073 1.159783 9.034919 20 C 5.617231 7.847313 2.463565 5.387851 6.843767 21 C 6.504362 8.759222 3.726105 4.830536 7.693175 22 C 7.208792 9.464680 4.871182 3.507502 8.289474 23 C 7.128516 9.339582 5.080282 2.595419 8.111842 24 C 6.326173 8.486872 4.248473 3.510689 7.306301 25 C 5.518739 7.701115 2.869331 4.833300 6.631304 26 C 4.004554 4.281953 4.418828 11.309106 4.599492 27 C 4.346373 4.331078 5.186181 11.483950 4.674487 28 C 5.411696 4.866764 6.537476 12.798569 5.491515 29 C 6.107464 5.334857 7.207709 13.882846 6.174421 30 C 5.870117 5.291183 6.680547 13.747748 6.117617 31 C 4.887299 4.784264 5.349487 12.526017 5.379513 32 H 2.098473 2.150640 6.364754 9.579926 1.080700 33 H 3.232205 2.148018 6.114219 12.194661 3.146353 34 H 3.249250 4.992060 1.928080 8.129151 4.365956 35 H 5.103216 6.105746 3.315591 10.931037 6.140418 36 H 6.944606 8.969896 3.347519 7.717233 8.252578 37 H 6.874344 9.086605 4.064940 5.633814 8.090300 38 H 8.029162 10.269642 5.827923 3.488671 9.080237 39 H 6.584968 8.628069 4.888810 3.494384 7.440263 40 H 5.129369 7.194713 2.526489 5.647340 6.211752 41 H 4.135230 4.399752 4.936735 10.683730 4.474114 42 H 7.044649 6.043233 8.282571 14.885457 6.984143 43 H 6.669646 5.973761 7.439372 14.657015 6.893507 44 H 3.260164 3.971504 4.036057 10.870683 4.123126 45 H 2.516398 4.195347 2.727688 9.108072 3.750964 46 H 5.643774 6.903234 3.009522 9.664848 6.637837 47 H 6.652752 7.874415 3.492984 10.587459 7.728147 48 H 6.078759 6.863732 4.189233 11.341939 6.941912 11 12 13 14 15 11 C 0.000000 12 C 2.523369 0.000000 13 C 3.342588 1.553481 0.000000 14 C 4.760976 2.548992 1.563674 0.000000 15 C 5.838032 3.921467 2.560694 1.535572 0.000000 16 C 5.440832 2.967966 2.520920 1.506288 2.486916 17 C 7.224369 4.780525 4.812372 3.916298 4.679337 18 C 6.659152 4.353814 4.256159 3.669110 4.361127 19 C 10.300827 8.884760 8.888188 8.911447 9.285520 20 C 7.355217 5.314358 5.260461 4.932190 5.499412 21 C 8.327510 6.336438 6.492295 6.137903 6.789835 22 C 9.193270 7.406481 7.554076 7.334892 7.907063 23 C 9.188795 7.596917 7.586758 7.529766 7.949923 24 C 8.316922 6.770691 6.567402 6.591133 6.888362 25 C 7.356562 5.585991 5.319574 5.231436 5.576288 26 C 3.219871 2.512730 1.525999 2.537844 3.003462 27 C 3.597932 3.566555 2.532524 3.629635 3.684213 28 C 4.233580 4.701566 3.805826 4.779400 4.686595 29 C 4.546013 5.064477 4.350604 5.133951 5.126327 30 C 4.247150 4.384681 3.848970 4.427409 4.657619 31 C 3.589318 3.109571 2.563033 3.124518 3.623360 32 H 3.130101 4.458834 5.200003 6.630803 7.612672 33 H 1.080460 2.856475 3.533626 4.815601 5.837212 34 H 4.354732 2.651225 1.925585 2.493709 3.085250 35 H 4.879034 2.749124 2.166262 1.092217 2.154985 36 H 8.151863 5.740631 5.872115 4.952890 5.677791 37 H 8.572525 6.488445 6.782370 6.303016 7.067198 38 H 10.023614 8.260138 8.511138 8.264169 8.886680 39 H 8.564532 7.231822 6.911168 7.066824 7.227415 40 H 6.819796 5.117807 4.614737 4.610196 4.799594 41 H 3.896024 3.805527 2.724708 3.872024 3.836766 42 H 5.370014 6.109001 5.433434 6.185719 6.094304 43 H 4.907291 5.068406 4.698414 5.101857 5.369885 44 H 2.738047 1.090397 2.190640 2.811917 4.229852 45 H 3.310088 1.090318 2.180010 2.757623 4.195763 46 H 6.017333 4.220896 2.782192 2.169620 1.091996 47 H 6.795815 4.715478 3.511365 2.171838 1.092448 48 H 5.801762 4.242653 2.825495 2.173889 1.092212 16 17 18 19 20 16 C 0.000000 17 C 2.431009 0.000000 18 C 2.226430 1.365974 0.000000 19 C 7.735569 6.614072 5.702774 0.000000 20 C 3.596583 2.537628 1.474783 4.228073 0.000000 21 C 4.716707 3.035330 2.503530 3.719821 1.400092 22 C 5.972953 4.412154 3.775652 2.453544 2.420954 23 C 6.316860 5.202977 4.267143 1.435639 2.792435 24 C 5.538908 4.939093 3.764956 2.454052 2.420957 25 C 4.156141 3.756221 2.486867 3.720587 1.399644 26 C 3.866197 6.244391 5.748414 10.258872 6.749147 27 C 4.881633 7.241388 6.554767 10.499109 7.363874 28 C 6.137488 8.535196 7.908849 11.834990 8.745435 29 C 6.585567 8.992275 8.551250 12.880013 9.538978 30 C 5.874227 8.215634 7.955331 12.693772 9.079476 31 C 4.527692 6.850022 6.598122 11.450792 7.746716 32 H 6.796753 8.003530 7.090075 8.839344 7.159060 33 H 5.700432 7.619786 7.190469 11.211176 8.038816 34 H 2.457218 4.199648 3.178172 7.071292 3.773191 35 H 2.119723 4.266131 4.328107 9.789940 5.698185 36 H 3.489471 1.079735 2.208373 6.610898 2.939538 37 H 4.822187 2.754316 2.728872 4.585024 2.160820 38 H 6.859590 5.078010 4.648900 2.674814 3.403798 39 H 6.180519 5.875306 4.633542 2.675693 3.403878 40 H 3.778900 4.022251 2.686327 4.594126 2.150610 41 H 4.903528 7.143673 6.283366 9.741732 6.905577 42 H 7.650855 10.060040 9.629133 13.898711 10.610925 43 H 6.518035 8.775054 8.654955 13.585229 9.854050 44 H 3.362933 5.108922 4.955998 9.784237 6.060410 45 H 2.575199 3.934327 3.505681 8.024643 4.418412 46 H 2.771533 4.801732 4.205284 8.602038 5.109431 47 H 2.696833 4.493741 4.417957 9.478098 5.616469 48 H 3.439728 5.712127 5.413771 10.258419 6.542592 21 22 23 24 25 21 C 0.000000 22 C 1.385750 0.000000 23 C 2.407661 1.399453 0.000000 24 C 2.788792 2.426156 1.399000 0.000000 25 C 2.413938 2.788882 2.407751 1.386276 0.000000 26 C 8.006366 9.042893 8.997854 7.903436 6.700936 27 C 8.679782 9.582175 9.338048 8.130992 7.055321 28 C 10.062900 10.965412 10.698592 9.471530 8.420329 29 C 10.818773 11.820861 11.680958 10.509564 9.377034 30 C 10.293918 11.396414 11.419098 10.341952 9.119961 31 C 8.937313 10.064203 10.147003 9.120430 7.866035 32 H 7.918558 8.345522 8.061760 7.309871 6.828060 33 H 9.040230 9.993270 10.046934 9.156835 8.113363 34 H 5.093574 5.979378 5.817747 4.706911 3.524668 35 H 6.791629 8.060094 8.385305 7.534902 6.162559 36 H 2.942908 4.262024 5.271809 5.280247 4.280009 37 H 1.084423 2.133680 3.385758 3.872976 3.401456 38 H 2.147154 1.083833 2.157059 3.407799 3.872688 39 H 3.872700 3.407905 2.156622 1.083916 2.147789 40 H 3.395193 3.872429 3.390932 2.142702 1.083563 41 H 8.240347 9.027905 8.651802 7.391807 6.417824 42 H 11.896784 12.887733 12.719850 11.528854 10.418269 43 H 11.021332 12.175926 12.282012 11.251354 9.996742 44 H 6.999608 8.149788 8.466735 7.712431 6.489516 45 H 5.339288 6.425975 6.719201 6.016359 4.843227 46 H 6.466788 7.456046 7.329485 6.171639 4.938924 47 H 6.819245 7.979079 8.125913 7.156084 5.838661 48 H 7.846780 8.950807 8.945598 7.833894 6.550533 26 27 28 29 30 26 C 0.000000 27 C 1.393711 0.000000 28 C 2.405644 1.385222 0.000000 29 C 2.825026 2.428824 1.384951 0.000000 30 C 2.442925 2.785994 2.380792 1.390412 0.000000 31 C 1.394851 2.379026 2.720543 2.394061 1.384322 32 H 5.571284 5.505988 6.290874 7.063234 7.115309 33 H 3.043923 3.523708 3.899972 3.894085 3.454597 34 H 3.197552 3.608665 4.992964 5.877092 5.635838 35 H 2.758958 4.041506 5.000439 5.057330 4.100550 36 H 7.298685 8.316911 9.605685 10.032640 9.211805 37 H 8.305594 9.119705 10.488376 11.129812 10.480607 38 H 10.014812 10.598964 11.983042 12.808277 12.338037 39 H 8.129753 8.172812 9.460391 10.591324 10.565385 40 H 5.894967 6.134330 7.477869 8.483785 8.317934 41 H 2.146092 1.081647 2.145882 3.402813 3.867532 42 H 3.907988 3.404712 2.147581 1.083147 2.162295 43 H 3.410068 3.868900 3.377336 2.162248 1.083397 44 H 2.750008 3.988112 4.922973 4.983035 4.056165 45 H 3.461185 4.469266 5.690096 6.121486 5.430567 46 H 3.331655 3.679174 4.770808 5.474851 5.246066 47 H 4.010462 4.745302 5.669072 5.990883 5.424856 48 H 2.669127 3.209257 3.959650 4.271587 3.873938 31 32 33 34 35 31 C 0.000000 32 H 6.417632 0.000000 33 H 2.994169 4.160934 0.000000 34 H 4.436033 5.000894 4.921552 0.000000 35 H 2.824181 7.122978 4.728417 3.495140 0.000000 36 H 7.848604 8.818745 8.552963 5.239755 5.211400 37 H 9.101898 8.383237 9.219279 5.625190 6.803528 38 H 10.991210 9.093956 10.827990 7.000724 8.926574 39 H 9.420301 7.352186 9.430290 4.991976 8.073031 40 H 7.121940 6.474171 7.536081 2.747160 5.624641 41 H 3.367112 5.160822 4.099505 3.168246 4.524188 42 H 3.386824 7.824719 4.656374 6.930355 6.064853 43 H 2.135630 7.910229 3.979348 6.557724 4.573048 44 H 2.820145 5.158475 2.703553 3.632978 2.566334 45 H 4.113233 4.599188 3.800024 2.537681 3.063437 46 H 4.256733 7.384329 6.172873 2.658613 3.061817 47 H 4.431409 8.580961 6.760752 3.898624 2.513257 48 H 3.074444 7.837080 5.640230 3.751655 2.474419 36 37 38 39 40 36 H 0.000000 37 H 2.337890 0.000000 38 H 4.727569 2.458024 0.000000 39 H 6.290396 4.956849 4.302566 0.000000 40 H 4.745893 4.297473 4.956243 2.472525 0.000000 41 H 8.219512 8.791817 10.067064 7.331009 5.451761 42 H 11.096501 12.212870 13.879643 11.569870 9.505391 43 H 9.722361 11.124266 13.085710 11.527243 9.236443 44 H 6.001669 7.005964 8.947244 8.234566 6.069463 45 H 4.842200 5.447253 7.239398 6.589427 4.550340 46 H 5.810878 6.901620 8.482245 6.395019 4.053802 47 H 5.383418 7.005980 8.911602 7.569851 5.170830 48 H 6.708470 8.125898 9.940548 8.097106 5.709891 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950523 2.518635 0.000000 44 H 4.470590 5.979735 4.537025 0.000000 45 H 4.538721 7.176667 6.087034 1.772375 0.000000 46 H 3.520961 6.434695 6.079879 4.764819 4.410517 47 H 4.915764 6.910562 6.004387 4.911109 4.848933 48 H 3.569360 5.172934 4.570881 4.425491 4.753630 46 47 48 46 H 0.000000 47 H 1.776021 0.000000 48 H 1.774444 1.771127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318726 0.0731159 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 3126.7845700341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.7421186419 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.007880 0.002200 -0.003976 Rot= 1.000000 -0.000140 0.000125 -0.000158 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1328 708. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3652 3475. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99457855 A.U. after 10 cycles NFock= 10 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 0.000054815 -0.000216808 -0.000070357 2 9 -0.000098807 0.000067857 0.000124658 3 9 -0.000326261 0.000109162 0.000171643 4 8 -0.000315247 0.000077730 -0.000286365 5 7 -0.000720011 -0.000598661 -0.000094565 6 7 0.000016919 0.000542120 -0.000424115 7 7 -0.000283373 -0.000406067 0.000332235 8 7 -0.000237062 -0.000292861 0.000064373 9 7 -0.000071482 -0.000012501 -0.000180371 10 6 0.000869078 0.000037098 0.000265808 11 6 -0.000034189 0.000256206 -0.000086038 12 6 0.000196559 0.000289632 0.000004377 13 6 0.000425642 -0.000291964 0.000240606 14 6 0.000123675 -0.000017023 0.000052658 15 6 -0.000068143 0.000009229 -0.000015023 16 6 -0.000012069 0.000207057 0.000010224 17 6 0.000051276 0.000134318 0.000241175 18 6 -0.000061294 -0.000048693 -0.000002254 19 6 0.000026269 0.000060852 0.000288747 20 6 -0.000033518 0.000015518 0.000003364 21 6 0.000090097 -0.000072096 0.000061932 22 6 -0.000150143 0.000075777 -0.000116203 23 6 0.000169145 -0.000115162 -0.000094503 24 6 -0.000207252 0.000101959 -0.000047732 25 6 0.000107059 -0.000045827 0.000007466 26 6 0.000094868 0.000054096 -0.000031935 27 6 -0.000029719 -0.000013975 0.000036016 28 6 0.000402029 -0.000133547 -0.000329449 29 6 -0.000062934 0.000045288 0.000059226 30 6 0.000027704 -0.000006978 0.000014281 31 6 0.000118052 -0.000028735 -0.000123393 32 1 0.000069342 0.000019612 0.000034395 33 1 -0.000052318 -0.000081414 -0.000042359 34 1 -0.000029968 0.000204669 -0.000079381 35 1 -0.000021656 -0.000022479 -0.000049090 36 1 0.000017038 -0.000005823 0.000025605 37 1 -0.000015911 0.000030123 0.000009925 38 1 0.000019078 -0.000013562 0.000034982 39 1 0.000039163 -0.000017956 0.000002894 40 1 -0.000003674 0.000002119 -0.000010897 41 1 -0.000028206 0.000033944 0.000045471 42 1 0.000039705 -0.000017546 -0.000004332 43 1 -0.000029931 0.000001205 0.000022917 44 1 -0.000114081 -0.000035419 -0.000058795 45 1 -0.000015530 0.000045612 0.000018831 46 1 0.000027478 0.000069249 0.000023075 47 1 0.000009490 -0.000005570 -0.000003599 48 1 0.000028298 0.000010233 -0.000046129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869078 RMS 0.000177643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000639572 RMS 0.000114190 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.83D-05 DEPred=-4.26D-05 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 5.41D-02 DXNew= 4.2426D-01 1.6234D-01 Trust test= 8.98D-01 RLast= 5.41D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00261 0.00297 0.00636 0.00791 0.00832 Eigenvalues --- 0.01088 0.01106 0.01295 0.01509 0.01609 Eigenvalues --- 0.01656 0.01750 0.01797 0.01822 0.01977 Eigenvalues --- 0.02076 0.02107 0.02137 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02208 0.02213 0.02220 Eigenvalues --- 0.02222 0.02227 0.02243 0.02252 0.02260 Eigenvalues --- 0.02272 0.02275 0.02290 0.02391 0.02465 Eigenvalues --- 0.02509 0.02542 0.03053 0.04292 0.04463 Eigenvalues --- 0.05035 0.05368 0.05472 0.05572 0.05615 Eigenvalues --- 0.05890 0.06887 0.07937 0.09494 0.12659 Eigenvalues --- 0.15629 0.15910 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16048 0.16274 0.17113 Eigenvalues --- 0.18556 0.19124 0.20670 0.21961 0.22094 Eigenvalues --- 0.22436 0.22837 0.23250 0.23537 0.23674 Eigenvalues --- 0.23758 0.24008 0.24571 0.24951 0.24991 Eigenvalues --- 0.24997 0.24999 0.25000 0.25179 0.25947 Eigenvalues --- 0.26740 0.27749 0.28936 0.29364 0.29992 Eigenvalues --- 0.30813 0.32712 0.33406 0.34494 0.34512 Eigenvalues --- 0.34618 0.34642 0.34754 0.34965 0.35229 Eigenvalues --- 0.35395 0.35504 0.35523 0.35557 0.35566 Eigenvalues --- 0.35611 0.35794 0.35886 0.36035 0.36218 Eigenvalues --- 0.38000 0.39416 0.40076 0.41973 0.42591 Eigenvalues --- 0.43248 0.43418 0.44504 0.45836 0.46195 Eigenvalues --- 0.46802 0.46820 0.46972 0.47142 0.47522 Eigenvalues --- 0.47876 0.48190 0.48260 0.50195 0.52092 Eigenvalues --- 0.52916 0.53601 0.53991 0.56277 0.59712 Eigenvalues --- 0.64177 0.64594 1.28105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.54596194D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.72770 0.10534 0.03954 0.04006 0.08736 Iteration 1 RMS(Cart)= 0.00786808 RMS(Int)= 0.00001170 Iteration 2 RMS(Cart)= 0.00002077 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27631 0.00004 0.00042 -0.00013 0.00029 3.27660 R2 3.24685 0.00007 -0.00011 0.00045 0.00033 3.24718 R3 2.56022 0.00016 -0.00006 0.00055 0.00049 2.56072 R4 2.54111 -0.00038 -0.00007 -0.00097 -0.00104 2.54007 R5 2.65413 -0.00051 -0.00008 -0.00120 -0.00128 2.65286 R6 1.84066 -0.00016 -0.00021 -0.00037 -0.00058 1.84007 R7 2.55524 0.00027 0.00029 -0.00008 0.00021 2.55545 R8 2.54054 0.00000 -0.00010 0.00048 0.00038 2.54092 R9 2.73533 -0.00024 0.00022 -0.00133 -0.00111 2.73422 R10 2.49431 0.00005 -0.00004 0.00008 0.00004 2.49435 R11 2.56913 -0.00011 0.00010 -0.00032 -0.00021 2.56892 R12 2.49648 0.00020 0.00033 -0.00066 -0.00033 2.49615 R13 2.46167 0.00002 -0.00005 -0.00016 -0.00021 2.46146 R14 2.60714 0.00005 0.00015 -0.00024 -0.00009 2.60706 R15 2.19167 -0.00015 0.00007 -0.00027 -0.00020 2.19147 R16 2.04223 0.00008 0.00010 -0.00001 0.00009 2.04231 R17 2.04177 0.00003 -0.00002 0.00016 0.00013 2.04191 R18 2.93565 0.00003 0.00026 -0.00037 -0.00011 2.93555 R19 2.06055 0.00008 -0.00013 0.00042 0.00029 2.06084 R20 2.06040 0.00000 -0.00013 0.00033 0.00020 2.06060 R21 2.95492 0.00020 0.00028 -0.00033 -0.00005 2.95486 R22 2.88372 0.00006 0.00024 0.00003 0.00026 2.88398 R23 2.90181 -0.00004 -0.00008 -0.00001 -0.00009 2.90172 R24 2.84647 0.00031 0.00026 -0.00008 0.00018 2.84665 R25 2.06399 0.00001 -0.00014 0.00038 0.00024 2.06423 R26 2.06357 -0.00001 0.00001 -0.00006 -0.00006 2.06351 R27 2.06443 -0.00001 -0.00011 0.00019 0.00008 2.06450 R28 2.06398 0.00005 0.00008 -0.00001 0.00007 2.06405 R29 2.58132 -0.00009 -0.00004 -0.00001 -0.00004 2.58127 R30 2.04040 0.00001 0.00005 -0.00005 0.00000 2.04040 R31 2.78694 -0.00005 -0.00002 -0.00012 -0.00014 2.78680 R32 2.71296 0.00002 -0.00021 0.00043 0.00022 2.71318 R33 2.64579 0.00000 0.00022 -0.00045 -0.00023 2.64556 R34 2.64494 0.00002 0.00030 -0.00054 -0.00024 2.64470 R35 2.61869 -0.00012 -0.00012 -0.00004 -0.00016 2.61853 R36 2.04926 0.00003 -0.00004 0.00018 0.00014 2.04940 R37 2.64458 0.00005 0.00028 -0.00040 -0.00012 2.64446 R38 2.04815 0.00003 0.00002 0.00007 0.00009 2.04824 R39 2.64373 0.00000 0.00017 -0.00033 -0.00016 2.64357 R40 2.61968 -0.00010 -0.00015 0.00004 -0.00011 2.61958 R41 2.04830 0.00004 0.00005 0.00003 0.00008 2.04838 R42 2.04764 0.00001 -0.00001 0.00005 0.00004 2.04768 R43 2.63373 -0.00001 0.00012 -0.00019 -0.00007 2.63367 R44 2.63589 -0.00003 -0.00006 0.00003 -0.00004 2.63585 R45 2.61769 0.00011 0.00008 0.00014 0.00022 2.61791 R46 2.04402 -0.00002 0.00000 -0.00007 -0.00007 2.04395 R47 2.61718 0.00003 0.00013 -0.00008 0.00005 2.61722 R48 2.62750 0.00001 -0.00011 0.00015 0.00004 2.62754 R49 2.04685 0.00000 0.00004 -0.00005 -0.00001 2.04684 R50 2.61599 -0.00004 0.00004 -0.00018 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Maximum Force 0.000640 0.000002 NO RMS Force 0.000114 0.000001 NO Maximum Displacement 0.034081 0.000006 NO RMS Displacement 0.007871 0.000004 NO Predicted change in Energy=-9.144907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994307 7.917395 6.670618 2 9 0 -2.013538 10.810538 2.837938 3 9 0 2.403886 9.481201 -0.006751 4 8 0 1.073646 8.393750 4.462630 5 7 0 1.119923 11.163938 5.087010 6 7 0 2.146341 10.901602 5.927440 7 7 0 2.713958 12.532492 4.467040 8 7 0 -0.509625 7.359121 6.485794 9 7 0 3.790148 4.287197 11.982456 10 6 0 3.073309 11.746657 5.516484 11 6 0 1.478919 12.131395 4.224983 12 6 0 -0.103942 10.394234 5.143546 13 6 0 -0.064700 9.168663 4.189836 14 6 0 -1.364224 8.317893 4.369890 15 6 0 -1.372479 7.102685 3.431256 16 6 0 -1.497343 7.856798 5.797777 17 6 0 -2.210196 7.229834 8.036307 18 6 0 -0.890558 7.005910 7.763844 19 6 0 2.997169 4.751593 11.275085 20 6 0 0.110171 6.430884 8.681807 21 6 0 -0.109026 6.401903 10.064207 22 6 0 0.831861 5.849064 10.918123 23 6 0 2.017501 5.321963 10.393993 24 6 0 2.252256 5.353845 9.015283 25 6 0 1.302109 5.905523 8.170016 26 6 0 0.058560 9.654452 2.748339 27 6 0 1.183708 9.331088 1.992157 28 6 0 1.306499 9.807981 0.697298 29 6 0 0.343854 10.608189 0.104728 30 6 0 -0.784217 10.937302 0.847996 31 6 0 -0.905310 10.459649 2.141569 32 1 0 4.040901 11.802787 5.994635 33 1 0 0.818089 12.507635 3.457327 34 1 0 0.916239 7.956449 5.318276 35 1 0 -2.219474 8.955389 4.134589 36 1 0 -2.759128 7.013609 8.940600 37 1 0 -1.012924 6.829527 10.484019 38 1 0 0.656926 5.832128 11.987660 39 1 0 3.172220 4.946166 8.612257 40 1 0 1.478062 5.926911 7.101027 41 1 0 1.959211 8.712890 2.423792 42 1 0 0.474943 10.963886 -0.909912 43 1 0 -1.569400 11.560015 0.436256 44 1 0 -0.943650 11.045258 4.897880 45 1 0 -0.211219 10.058257 6.175356 46 1 0 -0.491200 6.483372 3.610660 47 1 0 -2.267288 6.498804 3.599114 48 1 0 -1.366024 7.425189 2.387725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901185 0.000000 3 F 8.727729 5.419689 0.000000 4 O 4.652996 4.243960 4.788263 0.000000 5 N 5.474920 3.873215 5.516029 2.840059 0.000000 6 N 5.990331 5.182461 6.107249 3.096072 1.352285 7 N 7.664148 5.288508 5.424142 4.451947 2.190491 8 N 2.553326 5.242221 7.425962 2.769548 4.369056 9 N 9.350016 12.643534 13.139273 8.988378 10.097863 10 C 7.267134 5.824684 6.007207 4.043667 2.083201 11 C 6.614278 3.983191 5.078057 3.767057 1.344598 12 C 4.101328 3.022531 5.800724 2.419153 1.446888 13 C 4.037641 2.884675 4.878826 1.403831 2.487845 14 C 2.847968 2.996959 5.891259 2.440813 3.845155 15 C 3.713158 3.809351 5.633664 2.951967 5.044538 16 C 1.733905 4.213274 7.179890 2.946340 4.276967 17 C 1.718336 6.315311 9.541971 4.990941 5.938453 18 C 2.540021 6.324620 8.795600 4.084386 5.338227 19 C 8.192753 11.532711 12.247490 7.960828 9.106837 20 C 3.986525 7.605413 9.489816 4.752113 6.028595 21 C 4.705105 8.676531 10.826865 6.061669 6.997127 22 C 6.079379 9.899591 11.619663 6.943146 7.895109 23 C 6.761509 10.171907 11.208213 6.745947 7.943449 24 C 6.292509 9.280737 9.922457 5.599713 7.104272 25 C 4.975441 7.967668 8.992159 4.470814 6.098282 26 C 5.265134 2.374479 3.622305 2.357661 2.978997 27 C 6.429801 3.623051 2.346701 2.644608 3.597433 28 C 7.599460 4.075550 1.344147 4.028895 4.598152 29 C 7.841849 3.615063 2.350800 4.942433 5.072896 30 C 6.921508 2.342471 3.607606 4.794465 4.652565 31 C 5.598147 1.355073 4.064901 3.683957 3.643243 32 H 8.065196 6.899676 6.639745 4.772125 3.124743 33 H 6.777160 3.358853 4.865582 4.242640 2.133657 34 H 4.137961 4.783460 5.735319 0.973725 3.222259 35 H 2.847673 2.272728 6.229177 3.356738 4.115382 36 H 2.454578 7.225998 10.620773 6.053690 6.864577 37 H 4.432986 8.678262 11.347345 6.561836 7.243194 38 H 6.778700 10.753295 12.658337 7.960002 8.732784 39 H 7.115069 9.727573 9.769553 5.788717 7.436394 40 H 4.914200 7.363084 8.000665 3.634554 5.622364 41 H 6.573103 4.511582 2.587582 2.245648 3.715477 42 H 8.875880 4.501382 2.595164 5.985671 6.034824 43 H 7.359777 2.554810 4.506077 5.763907 5.386915 44 H 4.139000 2.333047 6.140658 3.359974 2.075619 45 H 3.546005 3.866864 6.737227 2.711991 2.044252 46 H 4.205391 4.651771 5.518530 2.612306 5.165562 47 H 3.460505 4.385753 6.611870 3.936791 5.954033 48 H 4.608334 3.475997 4.916597 3.345943 5.238733 6 7 8 9 10 6 N 0.000000 7 N 2.261584 0.000000 8 N 4.462632 6.421107 0.000000 9 N 9.116780 11.208236 7.624832 0.000000 10 C 1.319952 1.359413 5.746951 9.897787 0.000000 11 C 2.203680 1.320906 5.642709 11.271718 2.087602 12 C 2.436326 3.601439 3.343370 9.961452 3.473191 13 C 3.303187 4.371856 2.956995 9.970631 4.272370 14 C 4.628777 5.865479 2.475203 10.038188 5.723880 15 C 5.748460 6.874199 3.184411 10.377992 6.758674 16 C 4.750166 6.431799 1.302550 8.885374 6.008410 17 C 6.075246 8.068776 2.304940 7.761142 7.393688 18 C 5.269872 7.375945 1.379594 6.862733 6.575527 19 C 8.194133 10.342731 6.483372 1.159678 9.060806 20 C 5.632037 7.859617 2.463381 5.388127 6.859803 21 C 6.515122 8.768218 3.725827 4.832724 7.705546 22 C 7.222390 9.477709 4.870873 3.510512 8.305625 23 C 7.148361 9.359784 5.080394 2.595425 8.135202 24 C 6.350086 8.510737 4.248227 3.508128 7.333741 25 C 5.541000 7.721533 2.869134 4.831564 6.655617 26 C 4.002611 4.276468 4.422663 11.313757 4.596592 27 C 4.345069 4.326164 5.191223 11.490885 4.671878 28 C 5.408856 4.859511 6.542316 12.806340 5.486769 29 C 6.102378 5.324480 7.211301 13.889287 6.167100 30 C 5.864316 5.280089 6.683079 13.752269 6.109856 31 C 4.882696 4.775311 5.351834 12.529547 5.373626 32 H 2.099050 2.150998 6.379239 9.612543 1.080747 33 H 3.231881 2.148129 6.118956 12.210100 3.147258 34 H 3.249332 4.989646 1.937262 8.132285 4.365537 35 H 5.105135 6.102863 3.316597 10.931449 6.141202 36 H 6.946887 8.968025 3.347494 7.718758 8.254916 37 H 6.879329 9.089417 4.064430 5.637221 8.096411 38 H 8.040161 10.280369 5.827785 3.493411 9.093771 39 H 6.612706 8.657087 4.888780 3.489172 7.472634 40 H 5.154750 7.217965 2.525992 5.644710 6.238993 41 H 4.135339 4.397029 4.942438 10.691452 4.473220 42 H 7.038951 6.032024 8.286143 14.892344 6.975872 43 H 6.662833 5.961551 7.440937 14.660606 6.884642 44 H 3.260165 3.971849 4.037011 10.875269 4.124390 45 H 2.516105 4.194860 2.733267 9.112545 3.751391 46 H 5.643124 6.899151 3.005607 9.656091 6.636269 47 H 6.654761 7.872198 3.487470 10.576585 7.729052 48 H 6.078794 6.859617 4.187117 11.335429 6.940598 11 12 13 14 15 11 C 0.000000 12 C 2.523278 0.000000 13 C 3.340924 1.553425 0.000000 14 C 4.758913 2.549127 1.563647 0.000000 15 C 5.835100 3.921150 2.560077 1.535523 0.000000 16 C 5.440955 2.967856 2.521692 1.506383 2.486905 17 C 7.222262 4.776799 4.812229 3.916907 4.682353 18 C 6.663974 4.354936 4.258294 3.669411 4.360381 19 C 10.318455 8.891122 8.893048 8.911900 9.281546 20 C 7.364277 5.317263 5.263441 4.932268 5.497077 21 C 8.333378 6.336532 6.493471 6.137735 6.788479 22 C 9.202418 7.408106 7.556018 7.334662 7.904673 23 C 9.204082 7.602345 7.591062 7.530038 7.946234 24 C 8.335479 6.778461 6.573131 6.591220 6.883204 25 C 7.372655 5.593303 5.325231 5.231617 5.571577 26 C 3.214520 2.512111 1.526138 2.537741 3.004291 27 C 3.593658 3.566451 2.532725 3.629343 3.683867 28 C 4.227593 4.701293 3.806144 4.779231 4.687225 29 C 4.537072 5.063199 4.350547 5.133672 5.128367 30 C 4.236943 4.382859 3.848855 4.427352 4.660855 31 C 3.580488 3.107787 2.562942 3.124602 3.626396 32 H 3.131039 4.459607 5.201141 6.633224 7.613577 33 H 1.080531 2.856560 3.530526 4.811361 5.832045 34 H 4.352249 2.648414 1.924859 2.496114 3.086744 35 H 4.875787 2.750227 2.166008 1.092346 2.155130 36 H 8.147995 5.735526 5.871452 4.953615 5.681865 37 H 8.572901 6.484909 6.781403 6.302478 7.067203 38 H 10.030732 8.260365 8.512301 8.264048 8.885091 39 H 8.587372 7.242005 6.918448 7.067216 7.221331 40 H 6.838659 5.127518 4.622132 4.610259 4.793250 41 H 3.893732 3.805336 2.724492 3.871503 3.835088 42 H 5.360801 6.107697 5.433367 6.185477 6.096522 43 H 4.896241 5.066083 4.698090 5.101660 5.373695 44 H 2.738855 1.090548 2.189860 2.809658 4.228328 45 H 3.310351 1.090423 2.180627 2.760071 4.196905 46 H 6.013230 4.218360 2.779953 2.168887 1.091965 47 H 6.793516 4.715900 3.511196 2.172258 1.092489 48 H 5.798068 4.242951 2.825022 2.173914 1.092249 16 17 18 19 20 16 C 0.000000 17 C 2.431514 0.000000 18 C 2.226571 1.365951 0.000000 19 C 7.735880 6.614227 5.703085 0.000000 20 C 3.596521 2.537537 1.474711 4.228459 0.000000 21 C 4.716627 3.035253 2.503456 3.719972 1.399971 22 C 5.972783 4.411972 3.775513 2.453655 2.420839 23 C 6.317019 5.203083 4.267338 1.435755 2.792704 24 C 5.538648 4.938745 3.764665 2.454446 2.420692 25 C 4.155951 3.756056 2.486688 3.721053 1.399517 26 C 3.866713 6.244088 5.750729 10.265420 6.752785 27 C 4.883063 7.243314 6.559070 10.508718 7.369876 28 C 6.138691 8.536688 7.912947 11.845463 8.751478 29 C 6.585663 8.991463 8.553492 12.888625 9.543100 30 C 5.873533 8.212829 7.955885 12.699845 9.081648 31 C 4.526941 6.847071 6.598371 11.455669 7.748346 32 H 6.803068 8.009778 7.103480 8.870844 7.178362 33 H 5.698176 7.615297 7.192672 11.225948 8.045075 34 H 2.462768 4.205978 3.185724 7.077071 3.780269 35 H 2.120039 4.266267 4.328738 9.791422 5.698909 36 H 3.490044 1.079733 2.208250 6.610710 2.939289 37 H 4.821910 2.754088 2.728633 4.585241 2.160608 38 H 6.859651 5.078106 4.648989 2.674332 3.403838 39 H 6.180444 5.875138 4.633413 2.675660 3.403728 40 H 3.778354 4.021890 2.685875 4.594760 2.150344 41 H 4.905551 7.147289 6.288968 9.752672 6.912977 42 H 7.650948 10.059223 9.631418 13.907852 10.615189 43 H 6.516511 8.770512 8.654146 13.590010 9.854850 44 H 3.358969 5.100131 4.953070 9.788209 6.059793 45 H 2.577421 3.931796 3.507366 8.028802 4.420794 46 H 2.771661 4.806091 4.204934 8.597162 5.106950 47 H 2.696494 4.497371 4.415599 9.470363 5.611657 48 H 3.439765 5.714654 5.413364 10.255278 6.540891 21 22 23 24 25 21 C 0.000000 22 C 1.385666 0.000000 23 C 2.407726 1.399389 0.000000 24 C 2.788247 2.425606 1.398917 0.000000 25 C 2.413639 2.788622 2.407987 1.386219 0.000000 26 C 8.008064 9.045681 9.003552 7.910886 6.707867 27 C 8.683852 9.587552 9.346611 8.141532 7.065017 28 C 10.066979 10.971033 10.707744 9.482755 8.430345 29 C 10.820775 11.824421 11.688210 10.518940 9.385211 30 C 10.293895 11.397778 11.423998 10.348900 9.125982 31 C 8.936866 10.064947 10.150919 9.126193 7.871146 32 H 7.934284 8.365734 8.090092 7.342508 6.856457 33 H 9.043803 10.000011 10.059314 9.171936 8.125983 34 H 5.098200 5.983851 5.823761 4.714483 3.533782 35 H 6.792249 8.060783 8.386529 7.535825 6.163432 36 H 2.942740 4.261686 5.271641 5.279618 4.279637 37 H 1.084498 2.133772 3.385901 3.872496 3.401142 38 H 2.147323 1.083881 2.156665 3.407177 3.872473 39 H 3.872196 3.407275 2.156196 1.083958 2.147849 40 H 3.394834 3.872190 3.391251 2.142932 1.083585 41 H 8.245860 9.034715 8.661749 7.403838 6.429012 42 H 11.898908 12.891517 12.727492 11.538670 10.426713 43 H 11.019812 12.175819 12.285588 11.257056 10.001495 44 H 6.996306 8.148387 8.469462 7.717449 6.493627 45 H 5.338776 6.426442 6.722839 6.022075 4.849127 46 H 6.465367 7.453312 7.325030 6.165415 4.933315 47 H 6.816518 7.974633 8.118790 7.146475 5.829728 48 H 7.845733 8.948886 8.942714 7.829875 6.547000 26 27 28 29 30 26 C 0.000000 27 C 1.393676 0.000000 28 C 2.405762 1.385339 0.000000 29 C 2.824833 2.428730 1.384975 0.000000 30 C 2.442802 2.785993 2.381001 1.390434 0.000000 31 C 1.394832 2.379069 2.720788 2.393991 1.384250 32 H 5.568916 5.503879 6.286333 7.055935 7.107653 33 H 3.036478 3.517222 3.891585 3.882359 3.441212 34 H 3.197406 3.608911 4.993387 5.877111 5.635640 35 H 2.756777 4.038912 4.997436 5.053927 4.097516 36 H 7.297774 8.318504 9.606761 10.031058 9.207925 37 H 8.304760 9.121114 10.489558 11.128738 10.477551 38 H 10.016649 10.603315 11.987561 12.810653 12.338226 39 H 8.139310 8.185807 9.474425 10.603593 10.575010 40 H 5.903850 6.146187 7.489985 8.494056 8.326003 41 H 2.145773 1.081611 2.146168 3.402879 3.867497 42 H 3.907786 3.404465 2.147260 1.083144 2.162505 43 H 3.409861 3.868921 3.377656 2.162504 1.083427 44 H 2.749417 3.988390 4.923303 4.982268 4.054459 45 H 3.461255 4.469200 5.689923 6.120707 5.429716 46 H 3.331904 3.678907 4.772046 5.477498 5.249349 47 H 4.011422 4.744841 5.669492 5.992982 5.428482 48 H 2.670037 3.207812 3.959497 4.274020 3.878686 31 32 33 34 35 31 C 0.000000 32 H 6.412109 0.000000 33 H 2.982544 4.161882 0.000000 34 H 4.435710 5.001529 4.917932 0.000000 35 H 2.821694 7.124587 4.722703 3.497383 0.000000 36 H 7.844658 8.823567 8.546758 5.245807 5.211475 37 H 9.098673 8.392201 9.217804 5.628190 6.803699 38 H 10.990907 9.111334 10.833048 7.004331 8.927438 39 H 9.428390 7.390521 9.449393 5.000156 8.074263 40 H 7.128983 6.505242 7.551029 2.759143 5.625229 41 H 3.366942 5.160603 4.095173 3.168286 4.521840 42 H 3.386870 7.816174 4.644748 6.930350 6.061431 43 H 2.135395 7.901265 3.965471 6.557302 4.569939 44 H 2.818095 5.159697 2.705081 3.629968 2.564740 45 H 4.112702 4.599628 3.800870 2.534431 3.068246 46 H 4.259166 7.383730 6.166806 2.658345 3.061421 47 H 4.434830 8.582774 6.756160 3.900652 2.514722 48 H 3.079091 7.836326 5.634328 3.752211 2.474151 36 37 38 39 40 36 H 0.000000 37 H 2.337789 0.000000 38 H 4.727568 2.458483 0.000000 39 H 6.289913 4.956407 4.301741 0.000000 40 H 4.745389 4.297018 4.956050 2.473024 0.000000 41 H 8.223081 8.794766 10.072850 7.345522 5.465319 42 H 11.094886 12.211812 13.882198 11.582744 9.515908 43 H 9.716436 11.119566 13.084348 11.535725 9.243271 44 H 5.991139 6.998725 8.944471 8.242324 6.075856 45 H 4.838211 5.443529 7.238557 6.596939 4.558350 46 H 5.816606 6.901818 8.480356 6.387458 4.046023 47 H 5.388729 7.006050 8.908602 7.558474 5.159273 48 H 6.711952 8.125852 9.939261 8.092342 5.705162 41 42 43 44 45 41 H 0.000000 42 H 4.287612 0.000000 43 H 4.950506 2.519301 0.000000 44 H 4.470755 5.979086 4.534603 0.000000 45 H 4.538173 7.175793 6.085820 1.772731 0.000000 46 H 3.519079 6.437702 6.083721 4.761560 4.408612 47 H 4.913944 6.912894 6.008875 4.910097 4.851200 48 H 3.566043 5.175515 4.576722 4.425401 4.755288 46 47 48 46 H 0.000000 47 H 1.776192 0.000000 48 H 1.774233 1.771420 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321559 0.0729917 0.0655013 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5253582404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4828991298 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.005988 0.002941 -0.004253 Rot= 1.000000 -0.000119 -0.000050 0.000128 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3273 3011. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2799 2680. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458316 A.U. after 9 cycles NFock= 9 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 0.000093421 0.000176044 0.000132274 2 9 0.000036938 0.000041910 0.000000984 3 9 0.000005600 -0.000001885 0.000010804 4 8 0.000055825 0.000023914 0.000010898 5 7 0.000110523 0.000000160 0.000021165 6 7 0.000007157 -0.000022443 -0.000074669 7 7 0.000009775 -0.000004271 -0.000002302 8 7 0.000188464 0.000050929 -0.000019347 9 7 -0.000011865 0.000078610 0.000217521 10 6 0.000053153 0.000035462 0.000070986 11 6 -0.000021327 0.000046740 -0.000046045 12 6 -0.000081593 0.000124483 0.000015649 13 6 0.000055498 -0.000096355 0.000084862 14 6 -0.000112150 -0.000055694 -0.000019499 15 6 0.000002994 0.000006147 -0.000045711 16 6 -0.000140654 -0.000105749 -0.000040468 17 6 -0.000056381 -0.000162915 -0.000010419 18 6 -0.000043533 0.000140487 -0.000012523 19 6 0.000047245 -0.000168781 -0.000467263 20 6 -0.000060917 0.000036977 0.000002043 21 6 -0.000051273 0.000013080 0.000146735 22 6 -0.000119122 0.000063972 0.000052352 23 6 -0.000051131 0.000090165 0.000183712 24 6 0.000102253 -0.000029023 -0.000098111 25 6 0.000125231 -0.000061878 -0.000028906 26 6 0.000013262 0.000012531 0.000010762 27 6 -0.000018109 0.000015808 0.000018682 28 6 0.000045737 -0.000020724 -0.000050679 29 6 -0.000057655 0.000038739 0.000045380 30 6 -0.000009454 0.000022722 -0.000017357 31 6 -0.000025333 -0.000086051 -0.000063259 32 1 0.000004071 -0.000009833 0.000007726 33 1 0.000000491 -0.000009312 0.000025888 34 1 -0.000097773 -0.000024930 -0.000034417 35 1 0.000018929 -0.000102645 0.000029955 36 1 -0.000026153 -0.000023475 -0.000002752 37 1 0.000018335 -0.000024322 0.000016501 38 1 -0.000042604 0.000017093 0.000001939 39 1 0.000010358 -0.000003577 -0.000039235 40 1 0.000027200 -0.000016844 0.000006114 41 1 0.000000375 -0.000018209 -0.000000705 42 1 -0.000003697 0.000004770 -0.000009799 43 1 0.000011120 -0.000000167 -0.000002232 44 1 -0.000004832 -0.000052100 0.000045025 45 1 -0.000040329 0.000012673 -0.000047884 46 1 0.000004207 -0.000004714 0.000011050 47 1 0.000032141 0.000042050 -0.000004654 48 1 -0.000004417 0.000010434 -0.000030773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467263 RMS 0.000074069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000430177 RMS 0.000052404 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= -4.61D-06 DEPred=-9.14D-06 R= 5.04D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 4.2426D-01 8.4850D-02 Trust test= 5.04D-01 RLast= 2.83D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00262 0.00294 0.00531 0.00742 0.00850 Eigenvalues --- 0.01093 0.01108 0.01270 0.01503 0.01625 Eigenvalues --- 0.01648 0.01755 0.01796 0.01864 0.01980 Eigenvalues --- 0.02107 0.02110 0.02157 0.02163 0.02191 Eigenvalues --- 0.02192 0.02207 0.02210 0.02218 0.02219 Eigenvalues --- 0.02222 0.02243 0.02250 0.02254 0.02262 Eigenvalues --- 0.02273 0.02279 0.02380 0.02456 0.02482 Eigenvalues --- 0.02534 0.03001 0.03446 0.04397 0.04667 Eigenvalues --- 0.05129 0.05452 0.05456 0.05609 0.05625 Eigenvalues --- 0.05885 0.06870 0.07970 0.09471 0.12606 Eigenvalues --- 0.15554 0.15900 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16019 0.16058 0.16448 0.17728 Eigenvalues --- 0.18563 0.19174 0.20766 0.21888 0.22048 Eigenvalues --- 0.22364 0.22821 0.23213 0.23509 0.23657 Eigenvalues --- 0.23902 0.24035 0.24537 0.24905 0.24994 Eigenvalues --- 0.24998 0.24999 0.25150 0.25255 0.26021 Eigenvalues --- 0.27007 0.27854 0.28927 0.29357 0.30048 Eigenvalues --- 0.30754 0.32086 0.33131 0.34492 0.34517 Eigenvalues --- 0.34625 0.34683 0.34850 0.34988 0.35200 Eigenvalues --- 0.35396 0.35499 0.35509 0.35557 0.35568 Eigenvalues --- 0.35612 0.35800 0.35894 0.36035 0.36133 Eigenvalues --- 0.38373 0.39160 0.40168 0.41961 0.42594 Eigenvalues --- 0.43181 0.43420 0.43749 0.45839 0.46726 Eigenvalues --- 0.46805 0.46838 0.46986 0.47147 0.47549 Eigenvalues --- 0.47880 0.48218 0.48487 0.50213 0.52044 Eigenvalues --- 0.52640 0.53605 0.54005 0.56049 0.59680 Eigenvalues --- 0.64132 0.64481 1.28159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.02972460D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67249 0.32768 -0.00440 0.00089 0.00335 Iteration 1 RMS(Cart)= 0.00236798 RMS(Int)= 0.00001027 Iteration 2 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27660 0.00002 -0.00009 0.00006 -0.00003 3.27658 R2 3.24718 -0.00003 -0.00011 0.00020 0.00009 3.24727 R3 2.56072 -0.00002 -0.00016 0.00033 0.00017 2.56089 R4 2.54007 0.00000 0.00034 -0.00067 -0.00033 2.53974 R5 2.65286 -0.00004 0.00042 -0.00092 -0.00050 2.65235 R6 1.84007 0.00000 0.00019 -0.00031 -0.00012 1.83995 R7 2.55545 0.00000 -0.00006 0.00009 0.00002 2.55547 R8 2.54092 0.00003 -0.00013 0.00029 0.00016 2.54108 R9 2.73422 0.00015 0.00037 -0.00059 -0.00022 2.73400 R10 2.49435 0.00001 -0.00001 0.00006 0.00005 2.49440 R11 2.56892 0.00003 0.00007 -0.00016 -0.00009 2.56883 R12 2.49615 0.00005 0.00011 -0.00022 -0.00011 2.49604 R13 2.46146 0.00006 0.00007 -0.00005 0.00002 2.46148 R14 2.60706 0.00003 0.00003 -0.00005 -0.00002 2.60703 R15 2.19147 0.00009 0.00007 -0.00012 -0.00005 2.19142 R16 2.04231 0.00001 -0.00003 0.00006 0.00003 2.04234 R17 2.04191 -0.00002 -0.00004 0.00007 0.00002 2.04193 R18 2.93555 0.00011 0.00004 0.00008 0.00012 2.93566 R19 2.06084 -0.00004 -0.00010 0.00018 0.00009 2.06092 R20 2.06060 -0.00005 -0.00007 0.00009 0.00003 2.06063 R21 2.95486 0.00005 0.00002 0.00006 0.00007 2.95493 R22 2.88398 0.00006 -0.00008 0.00022 0.00014 2.88412 R23 2.90172 0.00000 0.00003 -0.00003 0.00000 2.90172 R24 2.84665 0.00002 -0.00006 0.00016 0.00011 2.84676 R25 2.06423 -0.00008 -0.00008 0.00006 -0.00002 2.06422 R26 2.06351 0.00001 0.00002 -0.00002 0.00000 2.06351 R27 2.06450 -0.00005 -0.00003 0.00000 -0.00003 2.06448 R28 2.06405 0.00003 -0.00002 0.00009 0.00006 2.06411 R29 2.58127 0.00001 0.00001 -0.00002 -0.00001 2.58126 R30 2.04040 0.00002 0.00000 0.00001 0.00001 2.04041 R31 2.78680 -0.00001 0.00004 -0.00010 -0.00006 2.78674 R32 2.71318 -0.00009 -0.00007 0.00007 0.00000 2.71318 R33 2.64556 0.00012 0.00008 -0.00007 0.00001 2.64557 R34 2.64470 0.00016 0.00008 -0.00004 0.00005 2.64475 R35 2.61853 -0.00007 0.00005 -0.00017 -0.00012 2.61841 R36 2.04940 -0.00002 -0.00005 0.00008 0.00003 2.04944 R37 2.64446 0.00017 0.00004 0.00006 0.00010 2.64456 R38 2.04824 0.00001 -0.00003 0.00007 0.00004 2.04828 R39 2.64357 0.00007 0.00005 -0.00006 -0.00001 2.64356 R40 2.61958 -0.00008 0.00003 -0.00014 -0.00011 2.61947 R41 2.04838 0.00002 -0.00002 0.00008 0.00006 2.04844 R42 2.04768 0.00000 -0.00001 0.00003 0.00001 2.04769 R43 2.63367 0.00001 0.00002 -0.00007 -0.00005 2.63362 R44 2.63585 0.00002 0.00001 0.00002 0.00003 2.63588 R45 2.61791 0.00004 -0.00007 0.00018 0.00011 2.61802 R46 2.04395 0.00001 0.00002 -0.00003 -0.00001 2.04394 R47 2.61722 0.00004 -0.00001 0.00004 0.00003 2.61725 R48 2.62754 -0.00004 -0.00001 0.00002 0.00001 2.62755 R49 2.04684 0.00001 0.00000 0.00000 0.00000 2.04685 R50 2.61585 0.00000 0.00005 -0.00011 -0.00007 2.61579 R51 2.04738 -0.00001 -0.00002 0.00003 0.00002 2.04740 A1 1.56294 0.00003 -0.00007 0.00022 0.00015 1.56309 A2 1.86249 -0.00014 -0.00005 -0.00033 -0.00038 1.86211 A3 1.91279 -0.00002 0.00030 -0.00061 -0.00031 1.91248 A4 2.11127 -0.00002 -0.00017 0.00048 0.00031 2.11159 A5 2.25706 0.00004 -0.00014 0.00020 0.00006 2.25712 A6 1.78785 0.00005 -0.00046 0.00095 0.00048 1.78833 A7 1.78554 0.00002 -0.00042 0.00084 0.00042 1.78596 A8 1.95818 -0.00007 -0.00012 0.00018 0.00006 1.95825 A9 2.00954 -0.00004 0.00052 -0.00105 -0.00053 2.00900 A10 2.12263 0.00001 -0.00028 0.00053 0.00025 2.12288 A11 2.15099 0.00003 -0.00023 0.00052 0.00029 2.15128 A12 1.92904 -0.00001 0.00006 -0.00013 -0.00006 1.92898 A13 2.14446 -0.00001 0.00005 -0.00008 -0.00003 2.14444 A14 2.20966 0.00002 -0.00012 0.00022 0.00010 2.20975 A15 1.95448 0.00004 0.00015 -0.00005 0.00010 1.95458 A16 1.90173 0.00002 -0.00016 0.00052 0.00036 1.90209 A17 1.85886 0.00000 -0.00005 0.00004 -0.00001 1.85886 A18 1.93064 0.00000 0.00038 -0.00070 -0.00031 1.93033 A19 1.91807 -0.00004 -0.00026 0.00024 -0.00002 1.91805 A20 1.89794 -0.00002 -0.00008 -0.00002 -0.00010 1.89784 A21 1.91419 0.00002 -0.00033 0.00064 0.00032 1.91451 A22 1.92965 -0.00007 0.00001 -0.00026 -0.00025 1.92940 A23 1.86895 0.00001 0.00007 -0.00021 -0.00014 1.86881 A24 1.91513 0.00003 -0.00008 0.00031 0.00023 1.91536 A25 1.90795 -0.00001 0.00026 -0.00037 -0.00011 1.90784 A26 1.92738 0.00003 0.00006 -0.00012 -0.00006 1.92733 A27 1.94408 -0.00005 0.00020 -0.00062 -0.00042 1.94366 A28 1.92745 -0.00014 -0.00027 0.00023 -0.00004 1.92741 A29 1.88426 0.00010 0.00014 0.00003 0.00018 1.88444 A30 1.91422 0.00015 0.00003 0.00016 0.00018 1.91440 A31 1.90284 -0.00005 -0.00004 0.00002 -0.00002 1.90282 A32 1.88981 -0.00001 -0.00006 0.00019 0.00013 1.88994 A33 1.92205 0.00000 0.00030 -0.00067 -0.00037 1.92168 A34 1.92616 -0.00002 -0.00020 0.00038 0.00018 1.92634 A35 1.92870 0.00001 -0.00002 0.00008 0.00007 1.92876 A36 1.89894 0.00001 -0.00008 0.00018 0.00009 1.89903 A37 1.89616 0.00001 0.00011 -0.00022 -0.00011 1.89606 A38 1.89109 0.00000 -0.00012 0.00026 0.00014 1.89123 A39 1.98464 0.00001 0.00013 -0.00027 -0.00014 1.98450 A40 2.14452 0.00011 -0.00001 0.00046 0.00045 2.14497 A41 2.15391 -0.00012 -0.00011 -0.00017 -0.00029 2.15362 A42 1.92614 -0.00004 0.00009 -0.00029 -0.00020 1.92594 A43 2.11037 0.00001 -0.00013 0.00025 0.00012 2.11049 A44 2.24642 0.00004 0.00006 0.00004 0.00011 2.24653 A45 1.99278 0.00007 -0.00004 0.00015 0.00011 1.99290 A46 2.08187 -0.00005 0.00003 -0.00016 -0.00012 2.08174 A47 2.20849 -0.00002 0.00000 0.00000 0.00000 2.20849 A48 2.11353 0.00000 -0.00004 0.00008 0.00004 2.11357 A49 2.09057 -0.00005 0.00000 -0.00008 -0.00008 2.09049 A50 2.07908 0.00005 0.00004 0.00000 0.00004 2.07912 A51 2.10651 -0.00005 -0.00003 -0.00002 -0.00005 2.10647 A52 2.09969 0.00005 0.00009 -0.00007 0.00002 2.09972 A53 2.07682 0.00000 -0.00006 0.00008 0.00002 2.07684 A54 2.08836 -0.00003 -0.00009 0.00015 0.00006 2.08842 A55 2.09987 -0.00003 -0.00011 0.00013 0.00002 2.09989 A56 2.09491 0.00006 0.00021 -0.00028 -0.00008 2.09483 A57 2.09197 0.00005 -0.00003 0.00022 0.00019 2.09216 A58 2.09366 -0.00015 -0.00017 0.00006 -0.00011 2.09355 A59 2.09755 0.00010 0.00020 -0.00028 -0.00008 2.09747 A60 2.08864 -0.00007 -0.00017 0.00023 0.00006 2.08870 A61 2.09473 0.00007 0.00021 -0.00030 -0.00009 2.09464 A62 2.09982 0.00000 -0.00004 0.00007 0.00003 2.09985 A63 2.10618 0.00000 0.00005 -0.00009 -0.00004 2.10614 A64 2.08478 0.00003 0.00009 -0.00009 0.00000 2.08479 A65 2.09221 -0.00004 -0.00014 0.00018 0.00004 2.09225 A66 2.09883 -0.00001 -0.00004 0.00003 -0.00001 2.09882 A67 2.13984 0.00004 0.00009 -0.00009 -0.00001 2.13983 A68 2.04406 -0.00003 -0.00004 0.00006 0.00002 2.04408 A69 2.09304 0.00001 -0.00002 0.00005 0.00003 2.09307 A70 2.08855 -0.00001 0.00014 -0.00031 -0.00017 2.08838 A71 2.10157 -0.00001 -0.00012 0.00026 0.00014 2.10172 A72 2.06946 -0.00001 -0.00014 0.00026 0.00012 2.06958 A73 2.07581 0.00003 0.00003 -0.00004 -0.00001 2.07580 A74 2.13791 -0.00002 0.00011 -0.00022 -0.00012 2.13779 A75 2.06230 0.00001 -0.00008 0.00016 0.00009 2.06239 A76 2.10182 0.00000 0.00018 -0.00036 -0.00018 2.10164 A77 2.11906 -0.00001 -0.00011 0.00020 0.00009 2.11915 A78 2.08155 -0.00001 0.00001 -0.00004 -0.00003 2.08153 A79 2.11866 0.00000 -0.00012 0.00023 0.00011 2.11877 A80 2.08297 0.00001 0.00011 -0.00019 -0.00009 2.08288 A81 2.08412 -0.00001 -0.00001 0.00003 0.00002 2.08414 A82 2.05153 -0.00003 -0.00001 -0.00002 -0.00003 2.05150 A83 2.14750 0.00003 0.00002 -0.00002 0.00001 2.14750 A84 3.14602 -0.00043 -0.00247 -0.01009 -0.01256 3.13345 A85 3.14476 -0.00015 -0.00126 -0.00262 -0.00388 3.14089 D1 0.00228 -0.00011 -0.00156 -0.00031 -0.00188 0.00040 D2 3.12762 -0.00005 -0.00104 0.00102 -0.00002 3.12760 D3 0.00593 0.00012 0.00147 0.00051 0.00199 0.00792 D4 -3.11365 0.00004 0.00042 0.00060 0.00102 -3.11263 D5 1.24800 0.00004 0.00208 -0.00176 0.00032 1.24832 D6 -0.86615 0.00004 0.00238 -0.00240 -0.00002 -0.86616 D7 -2.96668 0.00005 0.00225 -0.00197 0.00028 -2.96640 D8 0.00535 0.00002 0.00031 -0.00028 0.00003 0.00537 D9 3.08410 0.00003 0.00015 0.00083 0.00097 3.08507 D10 -0.00669 -0.00001 -0.00022 0.00025 0.00003 -0.00666 D11 3.14139 0.00000 0.00047 -0.00098 -0.00050 3.14089 D12 -3.07862 -0.00002 -0.00005 -0.00098 -0.00103 -3.07965 D13 0.06946 -0.00001 0.00065 -0.00222 -0.00157 0.06790 D14 -1.59182 0.00004 0.00096 -0.00035 0.00060 -1.59122 D15 2.54987 0.00000 0.00049 0.00020 0.00069 2.55055 D16 0.50536 0.00001 0.00069 -0.00006 0.00063 0.50599 D17 1.47322 0.00005 0.00078 0.00097 0.00175 1.47497 D18 -0.66828 0.00001 0.00031 0.00152 0.00183 -0.66645 D19 -2.71278 0.00002 0.00051 0.00126 0.00177 -2.71101 D20 -0.00248 -0.00002 -0.00031 0.00024 -0.00007 -0.00255 D21 3.13190 0.00000 0.00004 -0.00010 -0.00006 3.13184 D22 -0.00135 0.00001 0.00018 -0.00009 0.00009 -0.00126 D23 -3.13559 0.00000 -0.00017 0.00025 0.00008 -3.13552 D24 0.00475 0.00000 0.00003 -0.00010 -0.00007 0.00469 D25 3.13956 -0.00002 -0.00070 0.00119 0.00049 3.14005 D26 -0.00985 0.00008 0.00120 0.00002 0.00121 -0.00863 D27 -3.13508 0.00001 0.00067 -0.00133 -0.00066 -3.13575 D28 0.01476 0.00002 -0.00002 0.00040 0.00038 0.01514 D29 -3.13645 -0.00001 -0.00033 0.00000 -0.00032 -3.13677 D30 0.94607 0.00000 -0.00094 -0.00086 -0.00179 0.94427 D31 3.06895 -0.00006 -0.00118 -0.00057 -0.00175 3.06720 D32 -1.09814 -0.00002 -0.00098 -0.00076 -0.00174 -1.09988 D33 3.07106 0.00005 -0.00077 -0.00072 -0.00149 3.06957 D34 -1.08924 -0.00001 -0.00101 -0.00043 -0.00144 -1.09068 D35 1.02686 0.00004 -0.00082 -0.00062 -0.00144 1.02542 D36 -1.11622 0.00001 -0.00080 -0.00103 -0.00183 -1.11805 D37 1.00666 -0.00006 -0.00104 -0.00074 -0.00178 1.00487 D38 3.12276 -0.00001 -0.00085 -0.00093 -0.00178 3.12098 D39 -1.03941 -0.00003 -0.00107 0.00153 0.00046 -1.03895 D40 1.09213 0.00003 -0.00109 0.00147 0.00038 1.09251 D41 -3.12801 0.00000 -0.00123 0.00185 0.00062 -3.12738 D42 3.13019 -0.00002 -0.00062 0.00069 0.00007 3.13026 D43 -1.02146 0.00004 -0.00064 0.00063 -0.00001 -1.02147 D44 1.04159 0.00000 -0.00078 0.00101 0.00023 1.04182 D45 1.02582 -0.00005 -0.00094 0.00103 0.00009 1.02592 D46 -3.12582 0.00001 -0.00095 0.00097 0.00002 -3.12581 D47 -1.06277 -0.00002 -0.00110 0.00135 0.00026 -1.06252 D48 -0.03077 -0.00002 -0.00027 0.00154 0.00127 -0.02950 D49 -3.13914 -0.00002 -0.00046 0.00180 0.00133 -3.13781 D50 2.04178 0.00000 -0.00048 0.00199 0.00151 2.04329 D51 -1.06660 0.00000 -0.00067 0.00224 0.00157 -1.06502 D52 -2.13275 0.00005 -0.00036 0.00205 0.00169 -2.13106 D53 1.04206 0.00004 -0.00056 0.00231 0.00175 1.04381 D54 1.00498 -0.00005 0.00048 -0.00100 -0.00052 1.00446 D55 3.10182 -0.00005 0.00044 -0.00097 -0.00053 3.10129 D56 -1.09003 -0.00006 0.00016 -0.00035 -0.00019 -1.09022 D57 -1.13418 0.00006 0.00067 -0.00099 -0.00032 -1.13450 D58 0.96265 0.00005 0.00063 -0.00096 -0.00032 0.96233 D59 3.05399 0.00005 0.00035 -0.00033 0.00001 3.05401 D60 3.08253 0.00001 0.00075 -0.00132 -0.00057 3.08196 D61 -1.10382 0.00001 0.00072 -0.00130 -0.00058 -1.10440 D62 0.98752 0.00000 0.00043 -0.00067 -0.00024 0.98728 D63 2.37516 0.00000 0.00164 -0.00539 -0.00375 2.37141 D64 -0.78426 0.00007 0.00222 -0.00392 -0.00171 -0.78597 D65 -1.75902 -0.00006 0.00173 -0.00591 -0.00418 -1.76320 D66 1.36474 0.00001 0.00231 -0.00444 -0.00213 1.36261 D67 0.31551 -0.00004 0.00166 -0.00568 -0.00402 0.31149 D68 -2.84391 0.00003 0.00224 -0.00421 -0.00198 -2.84589 D69 -0.01276 -0.00010 -0.00115 -0.00062 -0.00177 -0.01453 D70 3.13927 -0.00007 -0.00082 -0.00019 -0.00101 3.13826 D71 3.10463 -0.00002 0.00000 -0.00071 -0.00071 3.10392 D72 -0.02652 0.00001 0.00034 -0.00028 0.00005 -0.02647 D73 2.82899 0.00003 0.00018 0.00101 0.00120 2.83018 D74 -0.31077 0.00003 0.00022 0.00093 0.00116 -0.30962 D75 -0.32352 0.00000 -0.00016 0.00056 0.00040 -0.32312 D76 2.81990 0.00000 -0.00012 0.00049 0.00036 2.82026 D77 3.13174 0.00000 0.00015 -0.00027 -0.00013 3.13162 D78 -0.02915 0.00001 0.00032 -0.00052 -0.00020 -0.02935 D79 -0.01167 0.00000 0.00011 -0.00019 -0.00009 -0.01176 D80 3.11063 0.00001 0.00028 -0.00044 -0.00016 3.11047 D81 -3.13533 0.00000 -0.00014 0.00024 0.00010 -3.13523 D82 0.00019 0.00000 -0.00019 0.00035 0.00017 0.00036 D83 0.00806 0.00000 -0.00010 0.00016 0.00006 0.00812 D84 -3.13960 0.00000 -0.00015 0.00028 0.00013 -3.13948 D85 0.00726 0.00000 -0.00002 0.00000 -0.00002 0.00724 D86 3.13890 0.00001 0.00003 0.00003 0.00007 3.13896 D87 -3.11529 -0.00001 -0.00019 0.00025 0.00006 -3.11523 D88 0.01635 0.00000 -0.00014 0.00028 0.00014 0.01649 D89 3.13843 0.00001 -0.00009 0.00042 0.00033 3.13876 D90 0.00086 0.00000 -0.00007 0.00022 0.00015 0.00101 D91 0.00676 0.00000 -0.00014 0.00039 0.00025 0.00701 D92 -3.13081 0.00000 -0.00012 0.00019 0.00007 -3.13074 D93 3.14120 -0.00001 0.00010 -0.00045 -0.00036 3.14085 D94 0.00240 -0.00001 0.00014 -0.00043 -0.00029 0.00211 D95 -0.00441 0.00000 0.00008 -0.00026 -0.00018 -0.00459 D96 3.13997 0.00000 0.00012 -0.00023 -0.00011 3.13986 D97 -0.00011 0.00000 0.00001 0.00006 0.00007 -0.00004 D98 -3.13561 0.00000 0.00006 -0.00005 0.00000 -3.13560 D99 3.13868 0.00000 -0.00003 0.00004 0.00001 3.13869 D100 0.00318 0.00000 0.00002 -0.00008 -0.00006 0.00313 D101 -3.10895 0.00000 -0.00001 0.00001 0.00000 -3.10894 D102 0.02638 0.00001 0.00024 -0.00044 -0.00020 0.02618 D103 0.00121 0.00001 0.00017 -0.00023 -0.00006 0.00115 D104 3.13653 0.00001 0.00042 -0.00068 -0.00026 3.13627 D105 -0.02395 0.00003 0.00013 0.00057 0.00070 -0.02325 D106 3.10787 -0.00001 0.00010 -0.00029 -0.00020 3.10768 D107 -3.13330 0.00003 -0.00006 0.00082 0.00076 -3.13254 D108 -0.00148 -0.00001 -0.00009 -0.00004 -0.00014 -0.00162 D109 3.13969 0.00000 -0.00009 0.00011 0.00002 3.13971 D110 -0.00009 0.00000 -0.00018 0.00040 0.00023 0.00014 D111 0.00442 -0.00001 -0.00034 0.00057 0.00022 0.00464 D112 -3.13537 0.00000 -0.00043 0.00086 0.00043 -3.13493 D113 -3.14061 0.00000 0.00000 0.00001 0.00001 -3.14060 D114 0.00013 0.00000 0.00001 0.00002 0.00002 0.00016 D115 -0.00083 -0.00001 0.00008 -0.00028 -0.00020 -0.00103 D116 3.13991 -0.00001 0.00009 -0.00028 -0.00019 3.13972 D117 0.00057 0.00000 0.00001 0.00000 0.00001 0.00058 D118 3.14130 -0.00001 -0.00006 -0.00002 -0.00008 3.14123 D119 -3.14016 0.00000 0.00000 0.00000 -0.00001 -3.14016 D120 0.00057 -0.00001 -0.00007 -0.00003 -0.00009 0.00048 D121 3.13259 -0.00003 -0.00003 -0.00069 -0.00072 3.13187 D122 0.00059 0.00001 0.00000 0.00016 0.00016 0.00076 D123 -0.00816 -0.00002 0.00003 -0.00067 -0.00063 -0.00880 D124 -3.14015 0.00002 0.00007 0.00018 0.00024 -3.13991 Item Value Threshold Converged? Maximum Force 0.000430 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.015105 0.000006 NO RMS Displacement 0.002368 0.000004 NO Predicted change in Energy=-4.041152D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992983 7.921663 6.672590 2 9 0 -2.012683 10.813001 2.837922 3 9 0 2.402113 9.477945 -0.008122 4 8 0 1.073197 8.394801 4.462502 5 7 0 1.118944 11.164265 5.087502 6 7 0 2.144411 10.901747 5.929055 7 7 0 2.713709 12.533398 4.470784 8 7 0 -0.509667 7.358666 6.485393 9 7 0 3.784365 4.289381 11.990449 10 6 0 3.072027 11.747155 5.520214 11 6 0 1.479103 12.132429 4.226620 12 6 0 -0.105265 10.395218 5.142498 13 6 0 -0.065225 9.169046 4.189493 14 6 0 -1.364232 8.317436 4.369626 15 6 0 -1.370768 7.101878 3.431434 16 6 0 -1.497363 7.856956 5.797771 17 6 0 -2.209125 7.232053 8.037451 18 6 0 -0.889900 7.006890 7.764034 19 6 0 2.998275 4.748577 11.272121 20 6 0 0.110967 6.431074 8.681299 21 6 0 -0.107385 6.402005 10.063838 22 6 0 0.833599 5.848278 10.916966 23 6 0 2.018536 5.320300 10.391985 24 6 0 2.252442 5.352441 9.013141 25 6 0 1.302220 5.904973 8.168609 26 6 0 0.057996 9.654216 2.747707 27 6 0 1.182595 9.329573 1.991304 28 6 0 1.305439 9.805873 0.696168 29 6 0 0.343367 10.606937 0.103791 30 6 0 -0.784163 10.937358 0.847305 31 6 0 -0.905341 10.460109 2.140981 32 1 0 4.038929 11.803161 5.999809 33 1 0 0.819476 12.508800 3.457978 34 1 0 0.915552 7.957778 5.318174 35 1 0 -2.219964 8.953995 4.133585 36 1 0 -2.757670 7.016522 8.942153 37 1 0 -1.010656 6.830323 10.484335 38 1 0 0.659358 5.831189 11.986637 39 1 0 3.171905 4.944176 8.609485 40 1 0 1.477536 5.926551 7.099511 41 1 0 1.957672 8.710993 2.423143 42 1 0 0.474612 10.962226 -0.910973 43 1 0 -1.568861 11.560836 0.435776 44 1 0 -0.944555 11.046212 4.895123 45 1 0 -0.214333 10.059845 6.174332 46 1 0 -0.488574 6.484053 3.611461 47 1 0 -2.264724 6.496755 3.599264 48 1 0 -1.364271 7.423949 2.387735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901582 0.000000 3 F 8.727026 5.419664 0.000000 4 O 4.652114 4.243772 4.788078 0.000000 5 N 5.471281 3.871832 5.518657 2.839480 0.000000 6 N 5.985529 5.181158 6.110948 3.095650 1.352298 7 N 7.660443 5.288174 5.430791 4.451891 2.190466 8 N 2.553207 5.243618 7.425330 2.769679 4.369102 9 N 9.349092 12.646427 13.145246 8.993047 10.100454 10 C 7.262693 5.824226 6.013368 4.043805 2.083636 11 C 6.611571 3.982705 5.082447 3.766996 1.344683 12 C 4.098607 3.020572 5.801484 2.419263 1.446770 13 C 4.036521 2.884775 4.878847 1.403564 2.487885 14 C 2.848352 2.999075 5.890400 2.440425 3.845250 15 C 3.716009 3.812709 5.631240 2.950883 5.044225 16 C 1.733890 4.214791 7.179269 2.946183 4.276428 17 C 1.718383 6.316398 9.541425 4.990579 5.936374 18 C 2.539885 6.325638 8.794877 4.084135 5.336951 19 C 8.192639 11.533545 12.246069 7.960640 9.107275 20 C 3.986386 7.606329 9.488878 4.751880 6.027810 21 C 4.704955 8.677610 10.826050 6.061351 6.996208 22 C 6.079176 9.900543 11.618617 6.942787 7.894542 23 C 6.761384 10.172727 11.206934 6.745739 7.943471 24 C 6.292342 9.281290 9.920956 5.599544 7.104419 25 C 4.975327 7.968283 8.990818 4.470673 6.098111 26 C 5.264497 2.374581 3.622229 2.357388 2.980016 27 C 6.429005 3.623137 2.346687 2.644350 3.599526 28 C 7.598967 4.075702 1.343970 4.028688 4.600415 29 C 7.841623 3.615094 2.350656 4.942120 5.074397 30 C 6.921507 2.342495 3.607492 4.794166 4.653232 31 C 5.597985 1.355162 4.064793 3.683689 3.643563 32 H 8.060177 6.899272 6.646881 4.772399 3.125189 33 H 6.775721 3.358769 4.868744 4.242455 2.133729 34 H 4.136713 4.783149 5.734997 0.973661 3.221201 35 H 2.847774 2.275437 6.228311 3.356455 4.116255 36 H 2.454703 7.227025 10.620234 6.053302 6.862233 37 H 4.432837 8.679483 11.346741 6.561441 7.241827 38 H 6.778552 10.754405 12.657419 7.959647 8.732181 39 H 7.114973 9.728001 9.767844 5.788684 7.436970 40 H 4.914089 7.363434 7.999105 3.634497 5.622314 41 H 6.571897 4.511563 2.587816 2.245275 3.717635 42 H 8.875792 4.501458 2.594897 5.985333 6.036364 43 H 7.359997 2.554710 4.506009 5.763572 5.387032 44 H 4.137421 2.329669 6.140151 3.359830 2.075807 45 H 3.541325 3.864316 6.738481 2.713018 2.044155 46 H 4.208242 4.654145 5.515508 2.610432 5.164029 47 H 3.464976 4.390119 6.609091 3.935667 5.953965 48 H 4.610901 3.479767 4.913723 3.344916 5.238803 6 7 8 9 10 6 N 0.000000 7 N 2.261181 0.000000 8 N 4.461733 6.420798 0.000000 9 N 9.118844 11.209615 7.626589 0.000000 10 C 1.319977 1.359365 5.746211 9.898977 0.000000 11 C 2.203519 1.320850 5.643232 11.274070 2.087877 12 C 2.436448 3.601336 3.344780 9.965184 3.473555 13 C 3.303153 4.372696 2.957390 9.974236 4.273151 14 C 4.628289 5.866360 2.475074 10.040429 5.724267 15 C 5.747485 6.874926 3.183409 10.379897 6.758700 16 C 4.748736 6.431417 1.302559 8.886704 6.007496 17 C 6.071677 8.065957 2.305011 7.759345 7.390075 18 C 5.267266 7.373858 1.379582 6.862667 6.572801 19 C 8.193835 10.341306 6.483131 1.159652 9.059248 20 C 5.629978 7.857548 2.463254 5.388058 6.857190 21 C 6.512656 8.765546 3.725896 4.829153 7.702195 22 C 7.220459 9.475173 4.870778 3.505644 8.302545 23 C 7.147457 9.358027 5.080178 2.595386 8.133170 24 C 6.349650 8.509519 4.247788 3.513010 7.332437 25 C 5.540093 7.720247 2.868688 4.835043 6.654119 26 C 4.003802 4.279193 4.422905 11.317931 4.599084 27 C 4.347724 4.330893 5.190863 11.495897 4.676309 28 C 5.411831 4.865218 6.542060 12.811617 5.491888 29 C 6.104455 5.329203 7.211364 13.894049 6.171169 30 C 5.865321 5.283186 6.683593 13.756333 6.112451 31 C 4.883189 4.777451 5.352515 12.533285 5.375423 32 H 2.099227 2.151132 6.378013 9.612984 1.080762 33 H 3.231763 2.148138 6.120109 12.212799 3.147524 34 H 3.248111 4.988762 1.937158 8.136736 4.364698 35 H 5.105411 6.104667 3.316804 10.933476 6.142448 36 H 6.942919 8.964655 3.347574 7.715415 8.250693 37 H 6.876156 9.086185 4.064687 5.631784 8.092345 38 H 8.038049 10.277548 5.827821 3.484660 9.090338 39 H 6.613100 8.656505 4.888303 3.497824 7.472222 40 H 5.154344 7.217254 2.525286 5.650049 6.238270 41 H 4.138319 4.401728 4.941500 10.696765 4.477937 42 H 7.041156 6.037007 8.286174 14.897248 6.980176 43 H 6.663250 5.963856 7.441639 14.664295 6.886514 44 H 3.260613 3.971735 4.039317 10.879388 4.124924 45 H 2.516471 4.194516 2.735023 9.116746 3.751673 46 H 5.640910 6.898379 3.004143 9.658262 6.634868 47 H 6.653746 7.873080 3.486094 10.577143 7.729014 48 H 6.078394 6.861158 4.186336 11.337817 6.941418 11 12 13 14 15 11 C 0.000000 12 C 2.523282 0.000000 13 C 3.341851 1.553486 0.000000 14 C 4.760166 2.549414 1.563684 0.000000 15 C 5.836140 3.921138 2.559742 1.535521 0.000000 16 C 5.441280 2.968180 2.521736 1.506440 2.487110 17 C 7.220744 4.776253 4.811967 3.917249 4.683501 18 C 6.663079 4.355326 4.258209 3.669404 4.360238 19 C 10.318345 8.893188 8.893211 8.911378 9.279166 20 C 7.363519 5.318300 5.263445 4.932049 5.496053 21 C 8.332336 6.337614 6.493552 6.137800 6.787838 22 C 9.201520 7.409495 7.556076 7.334498 7.903413 23 C 9.203685 7.604107 7.591167 7.529592 7.944223 24 C 8.335291 6.780137 6.573100 6.590430 6.880671 25 C 7.372365 5.594699 5.325170 5.230890 5.569404 26 C 3.216872 2.512124 1.526212 2.537782 3.003877 27 C 3.597299 3.567101 2.532758 3.628660 3.681883 28 C 4.231679 4.701836 3.806256 4.778795 4.685653 29 C 4.540346 5.063068 4.350568 5.133718 5.128051 30 C 4.239144 4.382180 3.848899 4.428004 4.661838 31 C 3.582195 3.106998 2.563014 3.125458 3.627617 32 H 3.131345 4.460003 5.201912 6.633395 7.613372 33 H 1.080543 2.856568 3.531539 4.813234 5.833753 34 H 4.351643 2.648404 1.924322 2.495298 3.085386 35 H 4.877930 2.750815 2.166166 1.092337 2.155107 36 H 8.146103 5.734825 5.871149 4.953993 5.683203 37 H 8.571478 6.485633 6.781482 6.302871 7.067307 38 H 10.029729 8.261794 8.512447 8.264091 8.884118 39 H 8.587553 7.243873 6.918444 7.066246 7.218294 40 H 6.838598 5.128757 4.621914 4.609148 4.790513 41 H 3.897150 3.806207 2.724320 3.870237 3.832025 42 H 5.364070 6.107559 5.433385 6.185547 6.096246 43 H 4.897683 5.064979 4.698082 5.102617 5.375455 44 H 2.738774 1.090594 2.189723 2.810426 4.228689 45 H 3.310122 1.090437 2.180674 2.759570 4.196475 46 H 6.012846 4.217608 2.778944 2.168613 1.091963 47 H 6.794897 4.716232 3.511026 2.172376 1.092473 48 H 5.799660 4.242907 2.824751 2.173985 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431723 0.000000 18 C 2.226615 1.365946 0.000000 19 C 7.735715 6.614209 5.703031 0.000000 20 C 3.596471 2.537506 1.474679 4.228439 0.000000 21 C 4.716806 3.035216 2.503461 3.720066 1.399977 22 C 5.972800 4.411872 3.775422 2.453833 2.420755 23 C 6.316881 5.203052 4.267285 1.435755 2.792684 24 C 5.538253 4.938674 3.764544 2.454365 2.420637 25 C 4.155572 3.756047 2.486623 3.720974 1.399542 26 C 3.866804 6.244046 5.750685 10.265290 6.752701 27 C 4.882619 7.242876 6.558545 10.507892 7.369242 28 C 6.138430 8.536459 7.912556 11.844523 8.750906 29 C 6.585748 8.991552 8.553397 12.887999 9.542824 30 C 5.874065 8.213282 7.956186 12.699789 9.081813 31 C 4.527583 6.847522 6.598764 11.455895 7.748663 32 H 6.801756 8.005323 7.100004 8.868337 7.174859 33 H 5.699300 7.614989 7.192711 11.226266 8.045112 34 H 2.462181 4.205324 3.185290 7.077160 3.780052 35 H 2.120179 4.266775 4.329024 9.791540 5.699130 36 H 3.490250 1.079741 2.208307 6.610842 2.939367 37 H 4.822317 2.754080 2.728699 4.585390 2.160643 38 H 6.859828 5.078059 4.648962 2.674531 3.403799 39 H 6.179975 5.875125 4.633340 2.675451 3.403728 40 H 3.777700 4.021883 2.685792 4.594665 2.150374 41 H 4.904565 7.146322 6.287905 9.751308 6.911792 42 H 7.651054 10.059371 9.631320 13.907052 10.614861 43 H 6.517271 8.771190 8.654639 13.590143 9.855199 44 H 3.360315 5.101095 4.954771 9.791436 6.062075 45 H 2.576953 3.930244 3.507717 8.032302 4.422521 46 H 2.771727 4.807202 4.204555 8.593934 5.105440 47 H 2.696743 4.499029 4.415392 9.467208 5.610286 48 H 3.439993 5.715759 5.413276 10.252890 6.539961 21 22 23 24 25 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.407759 1.399443 0.000000 24 C 2.788249 2.425596 1.398913 0.000000 25 C 2.413694 2.788600 2.407978 1.386164 0.000000 26 C 8.008121 9.045636 9.003418 7.910533 6.707540 27 C 8.683347 9.586901 9.345829 8.140538 7.064084 28 C 10.066560 10.970410 10.706901 9.481662 8.429377 29 C 10.820682 11.824124 11.687671 10.518118 9.384516 30 C 10.294267 11.397981 11.423983 10.348582 9.125754 31 C 8.937371 10.065327 10.151146 9.126141 7.871142 32 H 7.929738 8.361412 8.087069 7.340538 6.854333 33 H 9.043749 9.999963 10.059459 9.172061 8.126106 34 H 5.097858 5.983576 5.823781 4.714641 3.533906 35 H 6.792904 8.061265 8.386668 7.535495 6.163094 36 H 2.942758 4.261678 5.271749 5.279719 4.279792 37 H 1.084515 2.133743 3.385957 3.872513 3.401214 38 H 2.147296 1.083904 2.156685 3.407168 3.872474 39 H 3.872228 3.407277 2.156162 1.083988 2.147842 40 H 3.394889 3.872176 3.391255 2.142910 1.083592 41 H 8.244762 9.033477 8.660424 7.402353 6.427576 42 H 11.898774 12.891140 12.726818 11.537696 10.425907 43 H 11.020392 12.176226 12.285757 11.256897 10.001429 44 H 6.998938 8.151254 8.472394 7.719967 6.495848 45 H 5.340365 6.428689 6.725890 6.025237 4.851807 46 H 6.464148 7.451360 7.322256 6.162132 4.930504 47 H 6.815703 7.973010 8.116122 7.143130 5.826852 48 H 7.845170 8.947690 8.940736 7.827374 6.544919 26 27 28 29 30 26 C 0.000000 27 C 1.393650 0.000000 28 C 2.405810 1.385398 0.000000 29 C 2.824784 2.428717 1.384989 0.000000 30 C 2.442788 2.786009 2.381079 1.390437 0.000000 31 C 1.394847 2.379074 2.720856 2.393945 1.384214 32 H 5.571531 5.508665 6.292037 7.060535 7.110565 33 H 3.038583 3.520010 3.894813 3.885142 3.443356 34 H 3.196968 3.608490 4.993035 5.876668 5.635211 35 H 2.756823 4.038297 4.996999 5.053922 4.098157 36 H 7.297710 8.318065 9.606539 10.031159 9.208379 37 H 8.304927 9.120756 10.489347 11.128876 10.478139 38 H 10.016736 10.602790 11.987085 12.810528 12.338615 39 H 8.138879 8.184705 9.473140 10.602562 10.574505 40 H 5.903285 6.145025 7.488761 8.493082 8.325476 41 H 2.145642 1.081606 2.146302 3.402937 3.867509 42 H 3.907736 3.404410 2.147168 1.083145 2.162562 43 H 3.409822 3.868942 3.377765 2.162580 1.083435 44 H 2.748483 3.987955 4.922614 4.980820 4.052457 45 H 3.461280 4.470171 5.690737 6.120605 5.428808 46 H 3.330877 3.676234 4.769895 5.476681 5.249748 47 H 4.011201 4.742826 5.667829 5.992834 5.429944 48 H 2.669553 3.205478 3.957563 4.273621 3.879883 31 32 33 34 35 31 C 0.000000 32 H 6.414059 0.000000 33 H 2.984395 4.162175 0.000000 34 H 4.435298 5.000709 4.917455 0.000000 35 H 2.822602 7.125608 4.725599 3.496736 0.000000 36 H 7.845084 8.818337 8.546184 5.245164 5.212029 37 H 9.099340 8.386800 9.217601 5.627668 6.804736 38 H 10.991457 9.106485 10.833012 7.004028 8.928204 39 H 9.428202 7.389710 9.449628 5.000565 8.073697 40 H 7.128693 6.504201 7.551146 2.759505 5.624379 41 H 3.366878 5.165817 4.097524 3.167736 4.520764 42 H 3.386860 7.821153 4.647425 6.929893 6.061460 43 H 2.135318 7.903448 3.966925 6.556840 4.570925 44 H 2.816088 5.160273 2.704876 3.630068 2.565927 45 H 4.111645 4.599983 3.800620 2.535416 3.067590 46 H 4.259698 7.382100 6.167019 2.656370 3.061199 47 H 4.436517 8.582342 6.758471 3.899152 2.515060 48 H 3.080547 7.837037 5.636477 3.751005 2.474114 36 37 38 39 40 36 H 0.000000 37 H 2.337746 0.000000 38 H 4.727576 2.458480 0.000000 39 H 6.290083 4.956453 4.301725 0.000000 40 H 4.745560 4.297085 4.956058 2.473049 0.000000 41 H 8.222115 8.793788 10.071708 7.343984 5.463704 42 H 11.095058 12.211949 13.882003 11.581513 9.514816 43 H 9.717124 11.120382 13.084961 11.535362 9.242893 44 H 5.992014 7.001241 8.947545 8.244790 6.077563 45 H 4.836447 5.444270 7.240701 6.600504 4.560976 46 H 5.817955 6.901367 8.478653 6.383618 4.042634 47 H 5.390697 7.006294 8.907371 7.554453 5.155712 48 H 6.713267 8.126030 9.938354 8.089274 5.702535 41 42 43 44 45 41 H 0.000000 42 H 4.287639 0.000000 43 H 4.950522 2.519494 0.000000 44 H 4.470666 5.977612 4.532149 0.000000 45 H 4.539650 7.175687 6.084303 1.772715 0.000000 46 H 3.515036 6.436938 6.084876 4.761197 4.407925 47 H 4.910675 6.912787 6.011389 4.911176 4.850844 48 H 3.562730 5.175168 4.578846 4.425374 4.754853 46 47 48 46 H 0.000000 47 H 1.776237 0.000000 48 H 1.774192 1.771526 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321878 0.0729721 0.0655116 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4894497238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4469963070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.004373 0.000075 0.001183 Rot= 1.000000 0.000023 -0.000041 0.000102 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3166 1762. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3634 725. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458249 A.U. after 8 cycles NFock= 8 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 0.000002510 0.000017829 0.000056065 2 9 0.000050311 -0.000041913 -0.000039523 3 9 0.000115809 -0.000039167 -0.000048676 4 8 0.000159376 -0.000002751 0.000084851 5 7 0.000324369 0.000177483 -0.000023708 6 7 -0.000024618 -0.000146548 0.000086944 7 7 0.000109656 0.000138825 -0.000106963 8 7 0.000183731 0.000026436 -0.000032919 9 7 0.000262462 -0.000184221 -0.000139730 10 6 -0.000206637 -0.000029817 -0.000016286 11 6 -0.000040597 -0.000044152 -0.000025437 12 6 -0.000152324 0.000007118 0.000058429 13 6 -0.000022562 0.000026325 -0.000040090 14 6 -0.000162640 -0.000036541 -0.000042907 15 6 0.000024814 -0.000002583 -0.000032038 16 6 -0.000088428 0.000048916 0.000024195 17 6 -0.000012764 0.000001488 -0.000028113 18 6 -0.000045202 0.000028757 -0.000044070 19 6 -0.000501310 0.000341328 0.000345947 20 6 -0.000035546 0.000007221 -0.000023196 21 6 -0.000045794 0.000040591 0.000100930 22 6 -0.000033768 -0.000010571 0.000204939 23 6 0.000205539 -0.000131774 -0.000309051 24 6 0.000073775 -0.000032029 -0.000078210 25 6 0.000093695 -0.000023457 -0.000066971 26 6 -0.000024306 0.000051853 0.000039555 27 6 -0.000006844 0.000021181 -0.000014966 28 6 -0.000078170 0.000021322 0.000060071 29 6 -0.000053287 0.000014248 0.000026665 30 6 -0.000018310 0.000025526 -0.000032048 31 6 -0.000023726 -0.000028740 0.000000639 32 1 -0.000016456 -0.000016553 -0.000003017 33 1 0.000002232 0.000006491 0.000043673 34 1 -0.000039234 -0.000099658 0.000026942 35 1 0.000005335 -0.000067219 0.000032339 36 1 -0.000020548 0.000004030 -0.000003185 37 1 0.000031478 -0.000035620 0.000016686 38 1 -0.000039896 0.000012519 -0.000011615 39 1 -0.000012285 0.000000738 -0.000043589 40 1 0.000016101 -0.000015551 0.000012489 41 1 0.000008115 -0.000028001 -0.000022145 42 1 -0.000015817 0.000011494 -0.000010916 43 1 0.000022581 0.000000099 -0.000010222 44 1 0.000064509 -0.000047022 0.000076079 45 1 -0.000033690 0.000007981 -0.000043806 46 1 -0.000008829 -0.000030670 -0.000001064 47 1 0.000024793 0.000044563 -0.000001894 48 1 -0.000017601 0.000010197 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501310 RMS 0.000096925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000658717 RMS 0.000062588 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= 6.72D-07 DEPred=-4.04D-06 R=-1.66D-01 Trust test=-1.66D-01 RLast= 1.77D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00254 0.00294 0.00437 0.00708 0.00876 Eigenvalues --- 0.01090 0.01108 0.01232 0.01555 0.01612 Eigenvalues --- 0.01689 0.01737 0.01797 0.01948 0.02097 Eigenvalues --- 0.02107 0.02157 0.02163 0.02188 0.02191 Eigenvalues --- 0.02198 0.02207 0.02212 0.02218 0.02221 Eigenvalues --- 0.02238 0.02243 0.02252 0.02258 0.02273 Eigenvalues --- 0.02278 0.02354 0.02416 0.02459 0.02524 Eigenvalues --- 0.02606 0.02997 0.04341 0.04513 0.05057 Eigenvalues --- 0.05391 0.05433 0.05572 0.05613 0.05881 Eigenvalues --- 0.06829 0.07484 0.08204 0.09457 0.12525 Eigenvalues --- 0.15309 0.15909 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.16022 0.16070 0.16391 0.17877 Eigenvalues --- 0.18594 0.19317 0.20787 0.21860 0.22107 Eigenvalues --- 0.22293 0.22778 0.23224 0.23430 0.23632 Eigenvalues --- 0.23938 0.24164 0.24518 0.24870 0.24995 Eigenvalues --- 0.24998 0.25041 0.25153 0.25757 0.26127 Eigenvalues --- 0.26833 0.27941 0.28939 0.29374 0.30317 Eigenvalues --- 0.30805 0.32528 0.33120 0.34456 0.34514 Eigenvalues --- 0.34627 0.34648 0.34843 0.34991 0.35219 Eigenvalues --- 0.35380 0.35483 0.35506 0.35559 0.35568 Eigenvalues --- 0.35613 0.35809 0.35898 0.36042 0.36188 Eigenvalues --- 0.37463 0.39188 0.40236 0.41957 0.42594 Eigenvalues --- 0.42995 0.43446 0.43658 0.45852 0.46735 Eigenvalues --- 0.46809 0.46866 0.47038 0.47148 0.47542 Eigenvalues --- 0.47894 0.48210 0.48572 0.50260 0.52174 Eigenvalues --- 0.52205 0.53616 0.54024 0.55817 0.59655 Eigenvalues --- 0.63704 0.64624 1.28304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.51565686D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.36736 0.43611 0.17686 0.01260 0.00707 Iteration 1 RMS(Cart)= 0.00213134 RMS(Int)= 0.00000533 Iteration 2 RMS(Cart)= 0.00000550 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 3.27658 0.00000 -0.00004 -0.00008 -0.00012 3.27646 R2 3.24727 -0.00005 -0.00014 0.00005 -0.00009 3.24719 R3 2.56089 -0.00007 -0.00022 0.00013 -0.00009 2.56079 R4 2.53974 0.00013 0.00045 -0.00025 0.00020 2.53994 R5 2.65235 0.00018 0.00060 -0.00040 0.00020 2.65256 R6 1.83995 0.00007 0.00021 -0.00005 0.00016 1.84011 R7 2.55547 -0.00009 -0.00004 -0.00002 -0.00006 2.55541 R8 2.54108 0.00000 -0.00020 0.00013 -0.00007 2.54101 R9 2.73400 0.00017 0.00041 -0.00011 0.00030 2.73429 R10 2.49440 -0.00002 -0.00004 0.00005 0.00001 2.49441 R11 2.56883 0.00008 0.00011 -0.00006 0.00005 2.56887 R12 2.49604 0.00001 0.00017 -0.00007 0.00010 2.49615 R13 2.46148 0.00006 0.00004 0.00006 0.00011 2.46159 R14 2.60703 0.00001 0.00005 -0.00002 0.00003 2.60706 R15 2.19142 0.00016 0.00008 -0.00002 0.00006 2.19149 R16 2.04234 -0.00002 -0.00003 0.00002 -0.00001 2.04234 R17 2.04193 -0.00003 -0.00005 0.00000 -0.00004 2.04189 R18 2.93566 0.00007 -0.00003 0.00017 0.00014 2.93580 R19 2.06092 -0.00009 -0.00012 0.00001 -0.00011 2.06081 R20 2.06063 -0.00004 -0.00007 0.00000 -0.00007 2.06056 R21 2.95493 0.00006 0.00001 0.00012 0.00013 2.95507 R22 2.88412 0.00005 -0.00014 0.00018 0.00004 2.88416 R23 2.90172 0.00001 0.00002 0.00001 0.00002 2.90174 R24 2.84676 -0.00005 -0.00007 0.00009 0.00002 2.84678 R25 2.06422 -0.00005 -0.00005 -0.00004 -0.00010 2.06412 R26 2.06351 0.00001 0.00002 0.00001 0.00002 2.06353 R27 2.06448 -0.00005 -0.00001 -0.00006 -0.00007 2.06441 R28 2.06411 0.00000 -0.00005 0.00006 0.00001 2.06413 R29 2.58126 0.00003 0.00001 0.00001 0.00001 2.58128 R30 2.04041 0.00001 -0.00001 0.00002 0.00001 2.04043 R31 2.78674 0.00003 0.00007 -0.00004 0.00003 2.78676 R32 2.71318 -0.00010 -0.00006 -0.00006 -0.00012 2.71306 R33 2.64557 0.00013 0.00006 0.00009 0.00014 2.64572 R34 2.64475 0.00013 0.00004 0.00011 0.00016 2.64491 R35 2.61841 -0.00002 0.00010 -0.00014 -0.00003 2.61838 R36 2.04944 -0.00003 -0.00006 0.00001 -0.00005 2.04939 R37 2.64456 0.00010 -0.00002 0.00015 0.00013 2.64469 R38 2.04828 0.00000 -0.00005 0.00004 -0.00001 2.04828 R39 2.64356 0.00010 0.00005 0.00005 0.00010 2.64366 R40 2.61947 -0.00002 0.00008 -0.00011 -0.00003 2.61944 R41 2.04844 0.00000 -0.00005 0.00006 0.00001 2.04845 R42 2.04769 -0.00001 -0.00002 0.00001 -0.00001 2.04768 R43 2.63362 0.00003 0.00005 -0.00003 0.00002 2.63363 R44 2.63588 0.00000 -0.00001 0.00003 0.00001 2.63589 R45 2.61802 0.00000 -0.00012 0.00011 0.00000 2.61802 R46 2.04394 0.00001 0.00002 0.00000 0.00002 2.04396 R47 2.61725 0.00004 -0.00002 0.00004 0.00002 2.61727 R48 2.62755 -0.00004 -0.00002 -0.00001 -0.00003 2.62752 R49 2.04685 0.00001 0.00000 0.00001 0.00001 2.04686 R50 2.61579 0.00002 0.00007 -0.00006 0.00002 2.61580 R51 2.04740 -0.00001 -0.00002 0.00001 -0.00002 2.04738 A1 1.56309 -0.00002 -0.00012 0.00014 0.00002 1.56311 A2 1.86211 0.00001 0.00013 -0.00039 -0.00027 1.86185 A3 1.91248 0.00012 0.00037 -0.00021 0.00015 1.91263 A4 2.11159 -0.00011 -0.00029 0.00031 0.00003 2.11161 A5 2.25712 -0.00001 -0.00012 -0.00002 -0.00015 2.25697 A6 1.78833 -0.00014 -0.00055 0.00037 -0.00019 1.78814 A7 1.78596 -0.00014 -0.00050 0.00033 -0.00018 1.78578 A8 1.95825 -0.00009 -0.00011 -0.00001 -0.00012 1.95813 A9 2.00900 0.00016 0.00062 -0.00041 0.00020 2.00921 A10 2.12288 -0.00009 -0.00031 0.00016 -0.00015 2.12273 A11 2.15128 -0.00006 -0.00030 0.00025 -0.00005 2.15123 A12 1.92898 0.00000 0.00008 -0.00007 0.00001 1.92899 A13 2.14444 -0.00001 0.00004 -0.00004 0.00000 2.14444 A14 2.20975 0.00001 -0.00012 0.00011 -0.00001 2.20974 A15 1.95458 -0.00003 0.00003 0.00006 0.00009 1.95467 A16 1.90209 0.00000 -0.00033 0.00031 -0.00002 1.90207 A17 1.85886 0.00003 -0.00001 0.00009 0.00008 1.85893 A18 1.93033 0.00006 0.00046 -0.00019 0.00027 1.93059 A19 1.91805 -0.00003 -0.00016 -0.00007 -0.00023 1.91782 A20 1.89784 -0.00003 -0.00001 -0.00019 -0.00020 1.89764 A21 1.91451 -0.00004 -0.00039 0.00020 -0.00020 1.91431 A22 1.92940 -0.00001 0.00020 -0.00024 -0.00004 1.92937 A23 1.86881 0.00003 0.00011 -0.00001 0.00010 1.86891 A24 1.91536 0.00001 -0.00018 0.00020 0.00002 1.91538 A25 1.90784 0.00003 0.00020 -0.00002 0.00018 1.90802 A26 1.92733 -0.00002 0.00007 -0.00013 -0.00006 1.92727 A27 1.94366 0.00001 0.00038 -0.00040 -0.00002 1.94364 A28 1.92741 -0.00016 -0.00005 -0.00024 -0.00029 1.92712 A29 1.88444 0.00008 -0.00004 0.00029 0.00025 1.88469 A30 1.91440 0.00012 -0.00008 0.00029 0.00021 1.91461 A31 1.90282 -0.00005 -0.00006 -0.00005 -0.00011 1.90271 A32 1.88994 0.00000 -0.00016 0.00012 -0.00004 1.88990 A33 1.92168 0.00005 0.00044 -0.00028 0.00016 1.92183 A34 1.92634 -0.00004 -0.00026 0.00010 -0.00015 1.92619 A35 1.92876 -0.00001 -0.00005 0.00005 0.00000 1.92876 A36 1.89903 -0.00001 -0.00011 0.00008 -0.00003 1.89899 A37 1.89606 0.00000 0.00015 -0.00006 0.00009 1.89615 A38 1.89123 0.00001 -0.00017 0.00012 -0.00005 1.89118 A39 1.98450 0.00006 0.00014 -0.00009 0.00006 1.98455 A40 2.14497 0.00005 -0.00030 0.00058 0.00027 2.14524 A41 2.15362 -0.00011 0.00015 -0.00046 -0.00032 2.15331 A42 1.92594 0.00002 0.00017 -0.00019 -0.00002 1.92592 A43 2.11049 -0.00003 -0.00016 0.00005 -0.00010 2.11038 A44 2.24653 0.00001 -0.00001 0.00016 0.00014 2.24667 A45 1.99290 0.00004 -0.00009 0.00014 0.00005 1.99294 A46 2.08174 -0.00002 0.00010 -0.00013 -0.00003 2.08171 A47 2.20849 -0.00002 -0.00001 -0.00001 -0.00002 2.20848 A48 2.11357 -0.00002 -0.00006 0.00001 -0.00005 2.11352 A49 2.09049 -0.00002 0.00005 -0.00009 -0.00004 2.09045 A50 2.07912 0.00004 0.00001 0.00008 0.00009 2.07921 A51 2.10647 -0.00001 0.00000 -0.00004 -0.00004 2.10643 A52 2.09972 0.00004 0.00006 0.00008 0.00014 2.09986 A53 2.07684 -0.00003 -0.00006 -0.00004 -0.00010 2.07674 A54 2.08842 -0.00006 -0.00011 -0.00002 -0.00013 2.08829 A55 2.09989 -0.00001 -0.00010 -0.00001 -0.00011 2.09978 A56 2.09483 0.00008 0.00021 0.00003 0.00024 2.09507 A57 2.09216 -0.00018 -0.00015 -0.00006 -0.00021 2.09195 A58 2.09355 0.00007 -0.00006 0.00002 -0.00003 2.09352 A59 2.09747 0.00011 0.00021 0.00004 0.00024 2.09771 A60 2.08870 -0.00006 -0.00017 0.00000 -0.00016 2.08853 A61 2.09464 0.00007 0.00022 0.00001 0.00023 2.09487 A62 2.09985 -0.00001 -0.00005 -0.00002 -0.00007 2.09978 A63 2.10614 -0.00001 0.00006 -0.00006 0.00000 2.10614 A64 2.08479 0.00003 0.00007 0.00006 0.00014 2.08492 A65 2.09225 -0.00002 -0.00013 0.00000 -0.00013 2.09211 A66 2.09882 0.00003 -0.00001 0.00005 0.00004 2.09886 A67 2.13983 0.00001 0.00006 -0.00002 0.00004 2.13987 A68 2.04408 -0.00004 -0.00005 -0.00002 -0.00006 2.04402 A69 2.09307 0.00001 -0.00003 0.00003 0.00000 2.09307 A70 2.08838 0.00002 0.00020 -0.00014 0.00007 2.08845 A71 2.10172 -0.00003 -0.00017 0.00010 -0.00007 2.10165 A72 2.06958 -0.00003 -0.00018 0.00008 -0.00009 2.06949 A73 2.07580 0.00003 0.00003 0.00002 0.00005 2.07585 A74 2.13779 0.00000 0.00014 -0.00010 0.00004 2.13784 A75 2.06239 0.00000 -0.00011 0.00008 -0.00003 2.06236 A76 2.10164 0.00002 0.00024 -0.00013 0.00011 2.10175 A77 2.11915 -0.00002 -0.00013 0.00005 -0.00008 2.11907 A78 2.08153 -0.00001 0.00002 -0.00004 -0.00002 2.08151 A79 2.11877 -0.00001 -0.00015 0.00008 -0.00007 2.11870 A80 2.08288 0.00003 0.00013 -0.00004 0.00009 2.08297 A81 2.08414 -0.00003 -0.00003 -0.00003 -0.00006 2.08408 A82 2.05150 -0.00001 0.00002 -0.00002 -0.00001 2.05149 A83 2.14750 0.00004 0.00002 0.00005 0.00007 2.14757 A84 3.13345 0.00066 0.00658 0.00208 0.00867 3.14212 A85 3.14089 0.00010 0.00172 -0.00109 0.00063 3.14151 D1 0.00040 -0.00002 0.00034 -0.00164 -0.00130 -0.00090 D2 3.12760 0.00000 -0.00069 0.00027 -0.00041 3.12719 D3 0.00792 0.00002 -0.00043 0.00170 0.00127 0.00919 D4 -3.11263 0.00001 -0.00044 0.00090 0.00046 -3.11217 D5 1.24832 0.00003 0.00127 0.00147 0.00274 1.25106 D6 -0.86616 0.00005 0.00162 0.00124 0.00287 -0.86330 D7 -2.96640 0.00006 0.00136 0.00154 0.00290 -2.96350 D8 0.00537 0.00001 0.00016 0.00004 0.00019 0.00556 D9 3.08507 0.00001 -0.00054 0.00122 0.00068 3.08575 D10 -0.00666 -0.00001 -0.00015 0.00005 -0.00010 -0.00676 D11 3.14089 0.00001 0.00068 -0.00034 0.00034 3.14123 D12 -3.07965 -0.00001 0.00063 -0.00127 -0.00065 -3.08030 D13 0.06790 0.00002 0.00146 -0.00166 -0.00021 0.06769 D14 -1.59122 0.00004 0.00026 0.00112 0.00138 -1.58984 D15 2.55055 -0.00001 -0.00011 0.00110 0.00099 2.55154 D16 0.50599 0.00001 0.00007 0.00112 0.00119 0.50718 D17 1.47497 0.00004 -0.00057 0.00256 0.00198 1.47695 D18 -0.66645 -0.00001 -0.00094 0.00254 0.00159 -0.66485 D19 -2.71101 0.00001 -0.00076 0.00256 0.00180 -2.70921 D20 -0.00255 -0.00001 -0.00012 -0.00011 -0.00023 -0.00278 D21 3.13184 0.00000 0.00006 -0.00001 0.00004 3.13189 D22 -0.00126 0.00001 0.00004 0.00014 0.00018 -0.00108 D23 -3.13552 -0.00001 -0.00015 0.00004 -0.00010 -3.13562 D24 0.00469 0.00000 0.00007 -0.00011 -0.00004 0.00465 D25 3.14005 -0.00002 -0.00080 0.00030 -0.00050 3.13955 D26 -0.00863 0.00002 -0.00015 0.00110 0.00096 -0.00768 D27 -3.13575 0.00000 0.00089 -0.00083 0.00006 -3.13569 D28 0.01514 -0.00001 -0.00020 0.00026 0.00006 0.01520 D29 -3.13677 -0.00001 0.00006 -0.00026 -0.00020 -3.13697 D30 0.94427 0.00002 0.00065 -0.00116 -0.00051 0.94376 D31 3.06720 -0.00001 0.00053 -0.00120 -0.00067 3.06653 D32 -1.09988 -0.00001 0.00063 -0.00125 -0.00062 -1.10050 D33 3.06957 0.00003 0.00057 -0.00086 -0.00028 3.06929 D34 -1.09068 0.00000 0.00045 -0.00090 -0.00044 -1.09113 D35 1.02542 0.00000 0.00055 -0.00094 -0.00039 1.02503 D36 -1.11805 0.00002 0.00075 -0.00126 -0.00051 -1.11856 D37 1.00487 -0.00002 0.00063 -0.00130 -0.00067 1.00420 D38 3.12098 -0.00002 0.00073 -0.00135 -0.00062 3.12036 D39 -1.03895 -0.00004 -0.00120 0.00055 -0.00065 -1.03959 D40 1.09251 0.00001 -0.00107 0.00048 -0.00059 1.09192 D41 -3.12738 -0.00003 -0.00132 0.00067 -0.00065 -3.12804 D42 3.13026 0.00001 -0.00072 0.00033 -0.00039 3.12987 D43 -1.02147 0.00006 -0.00059 0.00026 -0.00033 -1.02180 D44 1.04182 0.00002 -0.00084 0.00045 -0.00040 1.04143 D45 1.02592 -0.00002 -0.00090 0.00031 -0.00059 1.02533 D46 -3.12581 0.00003 -0.00077 0.00024 -0.00053 -3.12634 D47 -1.06252 -0.00001 -0.00102 0.00043 -0.00060 -1.06311 D48 -0.02950 -0.00001 -0.00067 -0.00025 -0.00093 -0.03042 D49 -3.13781 -0.00003 -0.00083 -0.00066 -0.00149 -3.13929 D50 2.04329 -0.00002 -0.00097 -0.00004 -0.00101 2.04228 D51 -1.06502 -0.00004 -0.00113 -0.00044 -0.00157 -1.06659 D52 -2.13106 -0.00001 -0.00102 0.00011 -0.00091 -2.13197 D53 1.04381 -0.00002 -0.00117 -0.00029 -0.00147 1.04235 D54 1.00446 -0.00005 0.00078 -0.00037 0.00041 1.00487 D55 3.10129 -0.00005 0.00076 -0.00040 0.00037 3.10166 D56 -1.09022 -0.00007 0.00035 -0.00015 0.00020 -1.09002 D57 -1.13450 0.00006 0.00065 -0.00001 0.00064 -1.13386 D58 0.96233 0.00006 0.00063 -0.00003 0.00060 0.96293 D59 3.05401 0.00004 0.00021 0.00022 0.00043 3.05444 D60 3.08196 0.00002 0.00093 -0.00030 0.00063 3.08259 D61 -1.10440 0.00002 0.00091 -0.00032 0.00059 -1.10380 D62 0.98728 0.00000 0.00049 -0.00007 0.00043 0.98771 D63 2.37141 0.00000 0.00346 -0.00376 -0.00030 2.37110 D64 -0.78597 0.00003 0.00233 -0.00166 0.00068 -0.78530 D65 -1.76320 0.00000 0.00385 -0.00423 -0.00038 -1.76357 D66 1.36261 0.00002 0.00273 -0.00213 0.00060 1.36321 D67 0.31149 0.00000 0.00363 -0.00405 -0.00042 0.31107 D68 -2.84589 0.00003 0.00251 -0.00195 0.00056 -2.84533 D69 -0.01453 -0.00001 0.00045 -0.00148 -0.00103 -0.01556 D70 3.13826 -0.00001 0.00016 -0.00091 -0.00075 3.13751 D71 3.10392 0.00000 0.00046 -0.00060 -0.00014 3.10378 D72 -0.02647 0.00000 0.00017 -0.00004 0.00014 -0.02633 D73 2.83018 0.00001 -0.00066 0.00136 0.00070 2.83088 D74 -0.30962 0.00001 -0.00060 0.00136 0.00075 -0.30886 D75 -0.32312 0.00001 -0.00036 0.00076 0.00040 -0.32272 D76 2.82026 0.00001 -0.00031 0.00076 0.00046 2.82072 D77 3.13162 0.00000 0.00019 -0.00009 0.00010 3.13171 D78 -0.02935 0.00001 0.00036 -0.00006 0.00030 -0.02905 D79 -0.01176 0.00000 0.00013 -0.00009 0.00004 -0.01172 D80 3.11047 0.00001 0.00031 -0.00006 0.00024 3.11071 D81 -3.13523 0.00000 -0.00017 0.00005 -0.00012 -3.13535 D82 0.00036 0.00000 -0.00025 0.00008 -0.00017 0.00019 D83 0.00812 0.00000 -0.00011 0.00005 -0.00006 0.00806 D84 -3.13948 0.00000 -0.00020 0.00008 -0.00011 -3.13959 D85 0.00724 0.00000 0.00000 0.00003 0.00004 0.00728 D86 3.13896 0.00000 -0.00001 0.00010 0.00009 3.13905 D87 -3.11523 -0.00001 -0.00017 0.00001 -0.00016 -3.11540 D88 0.01649 -0.00001 -0.00019 0.00008 -0.00011 0.01637 D89 3.13876 -0.00001 -0.00028 0.00019 -0.00009 3.13867 D90 0.00101 -0.00001 -0.00015 0.00006 -0.00009 0.00091 D91 0.00701 -0.00001 -0.00026 0.00012 -0.00014 0.00687 D92 -3.13074 -0.00001 -0.00014 -0.00001 -0.00014 -3.13089 D93 3.14085 0.00001 0.00029 -0.00023 0.00007 3.14092 D94 0.00211 0.00001 0.00029 -0.00018 0.00011 0.00222 D95 -0.00459 0.00000 0.00017 -0.00010 0.00007 -0.00452 D96 3.13986 0.00000 0.00017 -0.00005 0.00012 3.13998 D97 -0.00004 0.00000 -0.00004 0.00005 0.00001 -0.00003 D98 -3.13560 0.00000 0.00005 0.00001 0.00006 -3.13555 D99 3.13869 0.00000 -0.00003 0.00000 -0.00004 3.13865 D100 0.00313 0.00000 0.00005 -0.00004 0.00001 0.00314 D101 -3.10894 0.00000 -0.00001 -0.00017 -0.00018 -3.10912 D102 0.02618 0.00000 0.00032 -0.00031 0.00000 0.02618 D103 0.00115 0.00002 0.00014 0.00021 0.00035 0.00150 D104 3.13627 0.00002 0.00046 0.00007 0.00053 3.13681 D105 -0.02325 -0.00001 -0.00029 0.00065 0.00036 -0.02289 D106 3.10768 0.00000 0.00017 0.00002 0.00019 3.10787 D107 -3.13254 -0.00002 -0.00044 0.00026 -0.00018 -3.13273 D108 -0.00162 -0.00001 0.00002 -0.00037 -0.00035 -0.00197 D109 3.13971 -0.00001 -0.00007 -0.00008 -0.00015 3.13956 D110 0.00014 -0.00001 -0.00025 0.00010 -0.00015 -0.00001 D111 0.00464 -0.00001 -0.00040 0.00007 -0.00033 0.00430 D112 -3.13493 -0.00001 -0.00057 0.00024 -0.00033 -3.13527 D113 -3.14060 0.00000 0.00000 -0.00008 -0.00007 -3.14067 D114 0.00016 0.00000 -0.00001 0.00005 0.00005 0.00020 D115 -0.00103 0.00000 0.00018 -0.00025 -0.00008 -0.00111 D116 3.13972 0.00000 0.00017 -0.00012 0.00004 3.13977 D117 0.00058 0.00000 -0.00001 0.00009 0.00009 0.00067 D118 3.14123 0.00001 -0.00001 0.00007 0.00006 3.14129 D119 -3.14016 0.00000 0.00000 -0.00004 -0.00004 -3.14020 D120 0.00048 0.00000 0.00000 -0.00006 -0.00006 0.00042 D121 3.13187 0.00001 0.00037 -0.00040 -0.00003 3.13184 D122 0.00076 0.00000 -0.00009 0.00022 0.00013 0.00089 D123 -0.00880 0.00001 0.00037 -0.00037 -0.00001 -0.00880 D124 -3.13991 0.00000 -0.00009 0.00024 0.00016 -3.13975 Item Value Threshold Converged? Maximum Force 0.000659 0.000002 NO RMS Force 0.000063 0.000001 NO Maximum Displacement 0.016609 0.000006 NO RMS Displacement 0.002132 0.000004 NO Predicted change in Energy=-3.783643D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993528 7.923028 6.673255 2 9 0 -2.013570 10.810748 2.835892 3 9 0 2.404189 9.477553 -0.006412 4 8 0 1.072278 8.394473 4.463602 5 7 0 1.119292 11.163726 5.088630 6 7 0 2.144416 10.899536 5.930028 7 7 0 2.714642 12.533195 4.474101 8 7 0 -0.510328 7.359636 6.485254 9 7 0 3.790794 4.288929 11.981660 10 6 0 3.072289 11.745352 5.522592 11 6 0 1.479912 12.132912 4.229149 12 6 0 -0.105663 10.395504 5.142621 13 6 0 -0.065808 9.169116 4.189768 14 6 0 -1.365250 8.317981 4.369617 15 6 0 -1.372173 7.102595 3.431186 16 6 0 -1.498392 7.857564 5.797792 17 6 0 -2.209662 7.232252 8.037464 18 6 0 -0.890353 7.007689 7.763925 19 6 0 2.998830 4.750477 11.271283 20 6 0 0.110772 6.431998 8.681011 21 6 0 -0.107819 6.402054 10.063571 22 6 0 0.833436 5.848569 10.916529 23 6 0 2.018860 5.321801 10.391250 24 6 0 2.253058 5.354719 9.012421 25 6 0 1.302511 5.906987 8.168110 26 6 0 0.058122 9.653768 2.747844 27 6 0 1.183376 9.329427 1.992271 28 6 0 1.306682 9.805113 0.696955 29 6 0 0.344401 10.605121 0.103470 30 6 0 -0.783898 10.935013 0.846027 31 6 0 -0.905525 10.458383 2.139898 32 1 0 4.039101 11.800268 6.002484 33 1 0 0.820433 12.510791 3.461152 34 1 0 0.912713 7.955812 5.318176 35 1 0 -2.220819 8.954709 4.133674 36 1 0 -2.758188 7.016407 8.942112 37 1 0 -1.011497 6.829278 10.484242 38 1 0 0.658911 5.830763 11.986139 39 1 0 3.172812 4.947308 8.608552 40 1 0 1.477998 5.929127 7.099058 41 1 0 1.958552 8.711424 2.424781 42 1 0 0.475943 10.959957 -0.911420 43 1 0 -1.568785 11.557615 0.433558 44 1 0 -0.944239 11.047164 4.894836 45 1 0 -0.215863 10.060127 6.174294 46 1 0 -0.490506 6.484041 3.611363 47 1 0 -2.266601 6.498133 3.598652 48 1 0 -1.365220 7.424865 2.387542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901490 0.000000 3 F 8.727535 5.419659 0.000000 4 O 4.651409 4.243853 4.788327 0.000000 5 N 5.470691 3.874823 5.518478 2.839302 0.000000 6 N 5.984184 5.183668 6.109897 3.094386 1.352267 7 N 7.659839 5.292121 5.432157 4.452695 2.190487 8 N 2.553241 5.242876 7.424400 2.768141 4.367759 9 N 9.349485 12.643965 13.136147 8.987047 10.095227 10 C 7.261428 5.827333 6.013248 4.043501 2.083461 11 C 6.611236 3.986690 5.083817 3.767899 1.344647 12 C 4.098261 3.022175 5.801253 2.419243 1.446926 13 C 4.036334 2.884738 4.878929 1.403673 2.488149 14 C 2.848513 2.997752 5.890918 2.440538 3.845542 15 C 3.716573 3.810009 5.631911 2.951300 5.044533 16 C 1.733827 4.214209 7.179365 2.945620 4.276200 17 C 1.718338 6.316680 9.541119 4.989427 5.935828 18 C 2.539833 6.325377 8.793883 4.082551 5.335590 19 C 8.192393 11.532861 12.242764 7.958319 9.104264 20 C 3.986344 7.606031 9.487175 4.749983 6.025908 21 C 4.704776 8.678007 10.824668 6.059869 6.994952 22 C 6.079014 9.900776 11.616688 6.941105 7.892846 23 C 6.761206 10.172142 11.204024 6.743467 7.940723 24 C 6.292423 9.280188 9.917659 5.596973 7.101136 25 C 4.975436 7.967171 8.988072 4.468106 6.095086 26 C 5.264682 2.374503 3.622294 2.357575 2.980828 27 C 6.429315 3.623047 2.346713 2.644609 3.599472 28 C 7.599356 4.075589 1.344077 4.028955 4.600843 29 C 7.842032 3.615030 2.350789 4.942420 5.075856 30 C 6.921785 2.342456 3.607594 4.794432 4.655548 31 C 5.598135 1.355114 4.064835 3.683888 3.645876 32 H 8.058586 6.902267 6.646411 4.771754 3.124996 33 H 6.775801 3.363431 4.871634 4.244103 2.133679 34 H 4.134736 4.782837 5.735105 0.973746 3.222744 35 H 2.847967 2.274219 6.229316 3.356665 4.116800 36 H 2.454599 7.227544 10.619956 6.052155 6.861809 37 H 4.432647 8.680640 11.346106 6.560493 7.241570 38 H 6.778246 10.754972 12.655685 7.958143 8.730869 39 H 7.115057 9.726360 9.763785 5.785827 7.433077 40 H 4.914417 7.361783 7.996053 3.631551 5.618854 41 H 6.572230 4.511534 2.587711 2.245603 3.716752 42 H 8.876230 4.501365 2.595129 5.985665 6.037882 43 H 7.360294 2.554770 4.506080 5.763847 5.389861 44 H 4.137944 2.332083 6.139860 3.359922 2.075887 45 H 3.539997 3.865244 6.738338 2.712964 2.044318 46 H 4.208442 4.652040 5.516219 2.611198 5.164612 47 H 3.465824 4.386853 6.609819 3.936033 5.954164 48 H 4.611604 3.476432 4.914570 3.345379 5.239061 6 7 8 9 10 6 N 0.000000 7 N 2.261354 0.000000 8 N 4.459466 6.419570 0.000000 9 N 9.112241 11.202208 7.624918 0.000000 10 C 1.319984 1.359390 5.744247 9.891110 0.000000 11 C 2.203582 1.320905 5.642271 11.268082 2.087789 12 C 2.436578 3.601495 3.344085 9.962183 3.473593 13 C 3.302718 4.373646 2.956530 9.970115 4.273297 14 C 4.627857 5.867237 2.474921 10.037990 5.724332 15 C 5.746945 6.876129 3.183737 10.377069 6.758877 16 C 4.747750 6.431434 1.302615 8.885430 6.006809 17 C 6.070277 8.065131 2.305065 7.760497 7.388617 18 C 5.264929 7.372256 1.379597 6.862513 6.570507 19 C 8.189625 10.336980 6.482899 1.159684 9.054343 20 C 5.626946 7.855116 2.463256 5.387911 6.854045 21 C 6.510460 8.763524 3.726034 4.831516 7.699638 22 C 7.217765 9.472489 4.870855 3.508981 8.299342 23 C 7.143486 9.354196 5.079997 2.595376 8.128687 24 C 6.344915 8.505289 4.247655 3.509547 7.327363 25 C 5.535645 7.716635 2.868550 4.832477 6.649616 26 C 4.003855 4.281140 4.422036 11.312722 4.599908 27 C 4.346811 4.332250 5.189952 11.488826 4.676308 28 C 5.411525 4.867403 6.541122 12.804049 5.492601 29 C 6.105367 5.332722 7.210471 13.887523 6.173198 30 C 5.867141 5.287427 6.682742 13.751384 6.115316 31 C 4.884858 4.781104 5.351685 12.529080 5.377909 32 H 2.099143 2.151123 6.375703 9.603770 1.080758 33 H 3.231783 2.148162 6.119683 12.207421 3.147426 34 H 3.249148 4.991177 1.934565 8.132121 4.366483 35 H 5.105342 6.105754 3.316619 10.931599 6.142782 36 H 6.941676 8.963813 3.347661 7.717976 8.249273 37 H 6.875148 9.085185 4.065017 5.635392 8.090925 38 H 8.035899 10.275181 5.827891 3.490840 9.087585 39 H 6.607655 8.651548 4.888071 3.491880 7.466368 40 H 5.149341 7.213418 2.525183 5.646156 6.233417 41 H 4.136319 4.401968 4.940662 10.688756 4.476781 42 H 7.042220 6.040752 8.285278 14.890345 6.982433 43 H 6.665741 5.968709 7.440858 14.660066 6.890071 44 H 3.260860 3.971489 4.039253 10.877378 4.124809 45 H 2.516980 4.194590 2.734237 9.115126 3.751885 46 H 5.640533 6.899968 3.004381 9.654528 6.635337 47 H 6.653175 7.874083 3.486998 10.575795 7.729075 48 H 6.077836 6.862510 4.186446 11.334270 6.941660 11 12 13 14 15 11 C 0.000000 12 C 2.523304 0.000000 13 C 3.342885 1.553559 0.000000 14 C 4.761131 2.549548 1.563754 0.000000 15 C 5.837398 3.921264 2.559795 1.535534 0.000000 16 C 5.441464 2.968178 2.521549 1.506451 2.487314 17 C 7.220297 4.776305 4.811686 3.917262 4.683589 18 C 6.661885 4.354798 4.257493 3.669294 4.360480 19 C 10.314995 8.891834 8.891808 8.910964 9.279292 20 C 7.361660 5.317558 5.262534 4.931905 5.496316 21 C 8.330913 6.337459 6.493070 6.137835 6.788069 22 C 9.199563 7.409085 7.555395 7.334458 7.903648 23 C 9.200717 7.602905 7.589865 7.529234 7.944358 24 C 8.331948 6.778527 6.571511 6.590046 6.880957 25 C 7.369466 5.593149 5.323625 5.230524 5.569727 26 C 3.218991 2.512360 1.526234 2.537806 3.003529 27 C 3.598761 3.566910 2.532815 3.629089 3.682402 28 C 4.233798 4.701832 3.806305 4.779040 4.685711 29 C 4.543649 5.063550 4.350656 5.133607 5.127183 30 C 4.243266 4.383126 3.848980 4.427472 4.660101 31 C 3.585989 3.108067 2.563065 3.124791 3.625810 32 H 3.131266 4.460022 5.201844 6.633218 7.613252 33 H 1.080520 2.856472 3.533143 4.814787 5.835838 34 H 4.353832 2.649529 1.924296 2.494002 3.083734 35 H 4.879087 2.750954 2.166377 1.092286 2.154998 36 H 8.145682 5.735007 5.870932 4.953996 5.683200 37 H 8.570989 6.486248 6.781562 6.303175 7.067559 38 H 10.028062 8.261668 8.511946 8.264072 8.884260 39 H 8.583588 7.241816 6.916500 7.065692 7.218536 40 H 6.835446 5.126806 4.620047 4.608744 4.791011 41 H 3.897617 3.805755 2.724463 3.871027 3.833395 42 H 5.367422 6.108051 5.433482 6.185417 6.095326 43 H 4.902247 5.066212 4.698188 5.101883 5.373233 44 H 2.738338 1.090536 2.189937 2.810968 4.229069 45 H 3.309936 1.090399 2.180541 2.759170 4.196271 46 H 6.014478 4.218103 2.779307 2.168747 1.091975 47 H 6.795926 4.716248 3.510992 2.172250 1.092438 48 H 5.801034 4.242834 2.824695 2.174001 1.092290 16 17 18 19 20 16 C 0.000000 17 C 2.431677 0.000000 18 C 2.226585 1.365954 0.000000 19 C 7.735509 6.614015 5.702834 0.000000 20 C 3.596471 2.537514 1.474693 4.228227 0.000000 21 C 4.716892 3.035141 2.503502 3.719885 1.400053 22 C 5.972851 4.411807 3.775436 2.453689 2.420779 23 C 6.316725 5.202935 4.267151 1.435692 2.792535 24 C 5.538181 4.938780 3.764583 2.454331 2.420693 25 C 4.155504 3.756163 2.486677 3.720847 1.399624 26 C 3.866686 6.243930 5.749992 10.263481 6.751670 27 C 4.882647 7.242597 6.557653 10.505366 7.367823 28 C 6.138397 8.536238 7.911676 11.841838 8.749472 29 C 6.585609 8.991537 8.552702 12.885763 9.541685 30 C 5.873769 8.213404 7.955660 12.698168 9.081000 31 C 4.527244 6.847626 6.598273 11.454535 7.747955 32 H 6.800783 8.003434 7.097254 8.862390 7.171095 33 H 5.699944 7.614925 7.191994 11.223460 8.043773 34 H 2.460307 4.203249 3.183030 7.075701 3.778066 35 H 2.120121 4.266914 4.328943 9.791106 5.699005 36 H 3.490183 1.079748 2.208394 6.610805 2.939496 37 H 4.822578 2.754035 2.728852 4.585147 2.160778 38 H 6.859848 5.077885 4.648920 2.674558 3.403793 39 H 6.179814 5.875214 4.633343 2.675659 3.403769 40 H 3.777705 4.022136 2.685969 4.594520 2.150526 41 H 4.904767 7.145921 6.286926 9.748430 6.910173 42 H 7.650906 10.059363 9.630618 13.904707 10.613694 43 H 6.516927 8.771481 8.654269 13.588838 9.854610 44 H 3.360947 5.102054 4.954991 9.790564 6.062007 45 H 2.576416 3.929824 3.507027 8.031558 4.421950 46 H 2.771799 4.806838 4.204504 8.593898 5.105446 47 H 2.697113 4.499470 4.416244 9.468281 5.611297 48 H 3.440169 5.715925 5.413412 10.252714 6.540037 21 22 23 24 25 21 C 0.000000 22 C 1.385585 0.000000 23 C 2.407713 1.399511 0.000000 24 C 2.788471 2.425869 1.398965 0.000000 25 C 2.413896 2.788773 2.407894 1.386146 0.000000 26 C 8.007561 9.044781 9.001782 7.908508 6.705680 27 C 8.682314 9.585469 9.343551 8.137876 7.061747 28 C 10.065541 10.968951 10.704515 9.478851 8.426954 29 C 10.820068 11.823120 11.685705 10.515660 9.382369 30 C 10.294072 11.397486 11.422560 10.346631 9.123981 31 C 8.937266 10.064970 10.149942 9.124451 7.869559 32 H 7.926543 8.357442 8.081657 7.334492 6.849060 33 H 9.042691 9.998401 10.057041 9.169426 8.123920 34 H 5.096511 5.982334 5.822170 4.712713 3.531536 35 H 6.792973 8.061247 8.386307 7.535096 6.162721 36 H 2.942712 4.261682 5.271800 5.280032 4.280090 37 H 1.084491 2.133645 3.385882 3.872713 3.401430 38 H 2.147211 1.083901 2.156890 3.407480 3.872645 39 H 3.872455 3.407596 2.156355 1.083993 2.147789 40 H 3.395116 3.872343 3.391152 2.142807 1.083586 41 H 8.243433 9.031701 8.657818 7.399406 6.425036 42 H 11.898138 12.890092 12.724769 11.535140 10.423703 43 H 11.020498 12.176064 12.284633 11.255190 9.999861 44 H 6.999462 8.151460 8.471736 7.718883 6.494892 45 H 5.340379 6.428611 6.725209 6.024234 4.850704 46 H 6.464066 7.451315 7.322198 6.162300 4.930704 47 H 6.816506 7.973926 8.117162 7.144481 5.828204 48 H 7.845292 8.947760 8.940594 7.827290 6.544899 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405817 1.385397 0.000000 29 C 2.824844 2.428753 1.384999 0.000000 30 C 2.442845 2.786027 2.381054 1.390423 0.000000 31 C 1.394854 2.379042 2.720791 2.393926 1.384222 32 H 5.572104 5.508360 6.292488 7.062404 7.113300 33 H 3.041793 3.522842 3.898451 3.890014 3.449034 34 H 3.196871 3.608562 4.993076 5.876646 5.635090 35 H 2.757314 4.039129 4.997748 5.054380 4.098167 36 H 7.297686 8.317828 9.606386 10.031276 9.208685 37 H 8.305040 9.120405 10.489068 11.129055 10.478743 38 H 10.016107 10.601561 11.985856 12.809809 12.338442 39 H 8.136335 8.181442 9.469639 10.599394 10.571894 40 H 5.901021 6.142321 7.485956 8.490477 8.323188 41 H 2.145698 1.081615 2.146269 3.402948 3.867537 42 H 3.907802 3.404484 2.147246 1.083150 2.162508 43 H 3.409894 3.868953 3.377714 2.162518 1.083426 44 H 2.748791 3.987762 4.922554 4.981283 4.053534 45 H 3.461322 4.470023 5.690731 6.120932 5.429412 46 H 3.330740 3.676895 4.770029 5.475918 5.248267 47 H 4.010766 4.743313 5.667831 5.991742 5.427822 48 H 2.669032 3.206078 3.957616 4.272449 3.877543 31 32 33 34 35 31 C 0.000000 32 H 6.416351 0.000000 33 H 2.989485 4.162096 0.000000 34 H 4.435121 5.002242 4.919847 0.000000 35 H 2.822442 7.125746 4.727285 3.495692 0.000000 36 H 7.845360 8.816455 8.546093 5.243177 5.212183 37 H 9.099984 8.384834 9.217340 5.626714 6.805118 38 H 10.991396 9.103010 10.831633 7.002998 8.928218 39 H 9.425935 7.382757 9.446464 4.998571 8.073106 40 H 7.126612 6.498617 7.548844 2.756545 5.623956 41 H 3.366892 5.164263 4.099339 3.168038 4.521797 42 H 3.386823 7.823317 4.652219 6.929900 6.061891 43 H 2.135373 7.906972 3.972811 6.556699 4.570681 44 H 2.817418 5.160207 2.704020 3.630970 2.566591 45 H 4.112249 4.600253 3.800106 2.536683 3.066908 46 H 4.258268 7.382213 6.169509 2.654872 3.061207 47 H 4.434419 8.582129 6.760233 3.897388 2.514580 48 H 3.078130 7.837005 5.638827 3.749600 2.474156 36 37 38 39 40 36 H 0.000000 37 H 2.337544 0.000000 38 H 4.727411 2.458249 0.000000 39 H 6.290405 4.956659 4.302126 0.000000 40 H 4.745977 4.297364 4.956223 2.472840 0.000000 41 H 8.221698 8.793099 10.070097 7.340437 5.460858 42 H 11.095192 12.212130 13.881251 11.578208 9.512156 43 H 9.717650 11.121330 13.085166 11.532970 9.240760 44 H 5.993150 7.002610 8.948045 8.243181 6.076193 45 H 4.836162 5.444912 7.240876 6.599215 4.559551 46 H 5.817445 6.901238 8.478490 6.383834 4.043136 47 H 5.390995 7.006875 8.908083 7.555883 5.157386 48 H 6.713388 8.126278 9.938376 8.089065 5.702587 41 42 43 44 45 41 H 0.000000 42 H 4.287688 0.000000 43 H 4.950543 2.519340 0.000000 44 H 4.470241 5.978054 4.533610 0.000000 45 H 4.539376 7.176046 6.085139 1.772509 0.000000 46 H 3.516689 6.436103 6.082950 4.761855 4.408223 47 H 4.912082 6.911597 6.008587 4.911458 4.850491 48 H 3.564279 5.173965 4.575928 4.425471 4.754484 46 47 48 46 H 0.000000 47 H 1.776196 0.000000 48 H 1.774264 1.771470 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320430 0.0730107 0.0655337 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5478397523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5053899068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000234 0.000045 -0.000064 Rot= 1.000000 -0.000002 -0.000024 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3630. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1352 734. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3630. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3661 3554. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458592 A.U. after 8 cycles NFock= 8 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 -0.000034278 -0.000081451 -0.000016335 2 9 0.000029627 -0.000015225 -0.000016635 3 9 0.000048205 -0.000017857 -0.000019697 4 8 0.000063034 -0.000002501 0.000027068 5 7 0.000151530 0.000078041 -0.000045247 6 7 -0.000030279 -0.000054465 0.000064286 7 7 0.000048223 0.000080526 -0.000061255 8 7 0.000047176 -0.000047823 -0.000004753 9 7 0.000018390 -0.000057651 0.000079553 10 6 -0.000109431 -0.000048378 -0.000014509 11 6 -0.000010833 -0.000012429 -0.000015881 12 6 -0.000061287 -0.000011491 0.000037617 13 6 0.000024041 0.000019752 -0.000050870 14 6 -0.000114363 -0.000026876 -0.000014023 15 6 0.000021736 -0.000004397 -0.000008267 16 6 -0.000016023 0.000124423 0.000030320 17 6 0.000021489 0.000091817 0.000006512 18 6 -0.000025456 -0.000040639 -0.000033045 19 6 -0.000006261 0.000092071 -0.000148820 20 6 -0.000019826 -0.000002471 -0.000004346 21 6 -0.000035476 0.000026495 0.000036322 22 6 -0.000007639 -0.000007447 0.000063425 23 6 -0.000041137 -0.000021397 0.000033991 24 6 0.000078195 -0.000038717 -0.000024439 25 6 0.000033572 -0.000004357 -0.000016078 26 6 -0.000027396 0.000043121 0.000027107 27 6 -0.000001603 0.000023606 -0.000010145 28 6 -0.000016809 0.000007438 0.000026858 29 6 -0.000040977 -0.000000476 0.000016908 30 6 -0.000009284 0.000014840 -0.000022696 31 6 0.000013936 0.000014053 0.000018561 32 1 -0.000008690 -0.000009393 -0.000003423 33 1 -0.000007762 -0.000005313 0.000022982 34 1 0.000016873 -0.000049078 0.000032896 35 1 0.000002862 -0.000042757 0.000023397 36 1 -0.000003371 0.000011948 0.000000046 37 1 0.000013702 -0.000015334 0.000000731 38 1 -0.000016906 0.000004991 -0.000010449 39 1 -0.000008756 -0.000000261 -0.000014575 40 1 0.000005302 -0.000009500 0.000010524 41 1 0.000005462 -0.000016741 -0.000011339 42 1 -0.000005683 0.000006553 -0.000006850 43 1 0.000012502 0.000000679 -0.000004385 44 1 0.000034325 -0.000017787 0.000031076 45 1 -0.000016874 0.000010118 -0.000015223 46 1 -0.000009546 -0.000017567 -0.000006366 47 1 0.000006918 0.000022144 -0.000000213 48 1 -0.000011155 0.000007167 0.000009680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151530 RMS 0.000039476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000105358 RMS 0.000024987 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= -3.43D-06 DEPred=-3.78D-06 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 2.1213D-01 3.6083D-02 Trust test= 9.06D-01 RLast= 1.20D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00276 0.00297 0.00406 0.00756 0.00898 Eigenvalues --- 0.01091 0.01107 0.01288 0.01589 0.01606 Eigenvalues --- 0.01679 0.01797 0.01862 0.01983 0.02101 Eigenvalues --- 0.02107 0.02157 0.02163 0.02191 0.02192 Eigenvalues --- 0.02204 0.02208 0.02215 0.02219 0.02223 Eigenvalues --- 0.02240 0.02243 0.02253 0.02263 0.02273 Eigenvalues --- 0.02278 0.02376 0.02459 0.02510 0.02541 Eigenvalues --- 0.02892 0.03487 0.04423 0.04699 0.05094 Eigenvalues --- 0.05408 0.05581 0.05615 0.05726 0.05883 Eigenvalues --- 0.06900 0.08113 0.08319 0.09487 0.12686 Eigenvalues --- 0.15670 0.15933 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16009 0.16037 0.16043 0.16552 0.17330 Eigenvalues --- 0.18596 0.19241 0.20726 0.22030 0.22233 Eigenvalues --- 0.22492 0.22949 0.23189 0.23404 0.23611 Eigenvalues --- 0.23957 0.24123 0.24620 0.24961 0.24994 Eigenvalues --- 0.24999 0.25029 0.25291 0.25661 0.25878 Eigenvalues --- 0.26497 0.27938 0.28944 0.29493 0.30114 Eigenvalues --- 0.30795 0.32853 0.33581 0.34494 0.34581 Eigenvalues --- 0.34605 0.34634 0.34791 0.34976 0.35282 Eigenvalues --- 0.35408 0.35502 0.35505 0.35563 0.35568 Eigenvalues --- 0.35609 0.35804 0.35898 0.36039 0.36303 Eigenvalues --- 0.38667 0.38769 0.40135 0.41989 0.42593 Eigenvalues --- 0.43107 0.43458 0.44931 0.45856 0.46102 Eigenvalues --- 0.46803 0.46885 0.47000 0.47133 0.47555 Eigenvalues --- 0.47901 0.48126 0.48238 0.50294 0.52188 Eigenvalues --- 0.52781 0.53597 0.54019 0.56180 0.59741 Eigenvalues --- 0.64048 0.64996 1.28360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.59179625D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.60229 0.12290 0.15657 0.09425 0.02399 Iteration 1 RMS(Cart)= 0.00166120 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 0.00000 0.00002 -0.00007 -0.00005 3.27641 R2 3.24719 -0.00002 -0.00004 -0.00001 -0.00005 3.24714 R3 2.56079 -0.00004 -0.00009 0.00003 -0.00005 2.56074 R4 2.53994 0.00005 0.00017 -0.00008 0.00009 2.54003 R5 2.65256 0.00011 0.00024 -0.00008 0.00015 2.65271 R6 1.84011 0.00005 0.00006 0.00005 0.00010 1.84021 R7 2.55541 -0.00006 0.00000 -0.00011 -0.00011 2.55531 R8 2.54101 0.00000 -0.00008 0.00008 0.00000 2.54101 R9 2.73429 0.00004 0.00012 0.00002 0.00014 2.73443 R10 2.49441 -0.00002 -0.00002 0.00001 -0.00001 2.49440 R11 2.56887 0.00006 0.00004 0.00004 0.00008 2.56895 R12 2.49615 -0.00001 0.00006 -0.00005 0.00001 2.49616 R13 2.46159 0.00004 -0.00001 0.00009 0.00008 2.46167 R14 2.60706 0.00000 0.00002 -0.00001 0.00000 2.60706 R15 2.19149 0.00008 0.00002 0.00003 0.00006 2.19154 R16 2.04234 -0.00001 -0.00001 -0.00001 -0.00002 2.04232 R17 2.04189 -0.00001 -0.00001 -0.00002 -0.00003 2.04185 R18 2.93580 0.00001 -0.00006 0.00015 0.00009 2.93589 R19 2.06081 -0.00004 -0.00002 -0.00008 -0.00011 2.06071 R20 2.06056 -0.00002 -0.00002 -0.00003 -0.00005 2.06051 R21 2.95507 0.00009 -0.00002 0.00029 0.00027 2.95534 R22 2.88416 0.00002 -0.00009 0.00017 0.00008 2.88424 R23 2.90174 0.00000 0.00000 0.00001 0.00001 2.90175 R24 2.84678 -0.00001 -0.00002 0.00001 -0.00002 2.84676 R25 2.06412 -0.00003 0.00000 -0.00009 -0.00009 2.06403 R26 2.06353 0.00000 0.00000 0.00001 0.00001 2.06355 R27 2.06441 -0.00002 0.00002 -0.00008 -0.00006 2.06435 R28 2.06413 -0.00001 -0.00003 0.00003 0.00000 2.06413 R29 2.58128 0.00001 0.00000 0.00002 0.00002 2.58130 R30 2.04043 0.00000 -0.00001 0.00001 0.00000 2.04043 R31 2.78676 0.00003 0.00003 0.00003 0.00005 2.78682 R32 2.71306 -0.00005 0.00001 -0.00012 -0.00011 2.71295 R33 2.64572 0.00005 -0.00002 0.00013 0.00011 2.64583 R34 2.64491 0.00006 -0.00002 0.00017 0.00014 2.64505 R35 2.61838 0.00001 0.00006 -0.00008 -0.00001 2.61836 R36 2.04939 -0.00002 -0.00001 -0.00003 -0.00004 2.04935 R37 2.64469 0.00005 -0.00005 0.00016 0.00012 2.64481 R38 2.04828 -0.00001 -0.00002 0.00001 -0.00001 2.04827 R39 2.64366 0.00003 -0.00001 0.00007 0.00007 2.64373 R40 2.61944 0.00000 0.00005 -0.00007 -0.00002 2.61942 R41 2.04845 0.00000 -0.00003 0.00003 0.00001 2.04845 R42 2.04768 -0.00001 -0.00001 -0.00002 -0.00002 2.04766 R43 2.63363 0.00002 0.00002 0.00000 0.00002 2.63366 R44 2.63589 -0.00001 -0.00001 0.00001 0.00000 2.63589 R45 2.61802 0.00000 -0.00006 0.00007 0.00001 2.61803 R46 2.04396 0.00001 0.00001 0.00002 0.00002 2.04398 R47 2.61727 0.00002 -0.00002 0.00006 0.00004 2.61731 R48 2.62752 -0.00002 0.00000 -0.00004 -0.00004 2.62748 R49 2.04686 0.00001 0.00000 0.00002 0.00002 2.04688 R50 2.61580 0.00002 0.00003 -0.00002 0.00002 2.61582 R51 2.04738 -0.00001 -0.00001 -0.00001 -0.00002 2.04736 A1 1.56311 -0.00001 -0.00006 0.00004 -0.00002 1.56310 A2 1.86185 0.00006 0.00013 -0.00001 0.00011 1.86196 A3 1.91263 0.00008 0.00013 0.00008 0.00021 1.91284 A4 2.11161 -0.00005 -0.00015 0.00007 -0.00008 2.11153 A5 2.25697 -0.00002 -0.00001 -0.00009 -0.00010 2.25687 A6 1.78814 -0.00008 -0.00021 -0.00006 -0.00027 1.78787 A7 1.78578 -0.00008 -0.00019 -0.00002 -0.00021 1.78557 A8 1.95813 -0.00003 -0.00001 -0.00009 -0.00009 1.95803 A9 2.00921 0.00009 0.00023 0.00005 0.00028 2.00949 A10 2.12273 -0.00005 -0.00010 -0.00009 -0.00019 2.12254 A11 2.15123 -0.00004 -0.00013 0.00004 -0.00009 2.15114 A12 1.92899 0.00000 0.00004 -0.00004 -0.00001 1.92898 A13 2.14444 -0.00002 0.00002 -0.00008 -0.00006 2.14438 A14 2.20974 0.00002 -0.00006 0.00012 0.00006 2.20980 A15 1.95467 -0.00006 0.00000 -0.00011 -0.00011 1.95456 A16 1.90207 0.00000 -0.00016 0.00007 -0.00008 1.90199 A17 1.85893 0.00004 -0.00003 0.00026 0.00023 1.85916 A18 1.93059 0.00003 0.00014 -0.00002 0.00012 1.93072 A19 1.91782 0.00001 -0.00001 0.00001 0.00000 1.91782 A20 1.89764 -0.00002 0.00006 -0.00022 -0.00016 1.89748 A21 1.91431 0.00000 -0.00011 0.00002 -0.00009 1.91422 A22 1.92937 0.00000 0.00013 -0.00007 0.00006 1.92942 A23 1.86891 0.00001 -0.00001 0.00011 0.00010 1.86901 A24 1.91538 0.00000 -0.00009 0.00010 0.00001 1.91539 A25 1.90802 -0.00004 0.00002 -0.00017 -0.00015 1.90786 A26 1.92727 0.00003 0.00008 0.00000 0.00008 1.92734 A27 1.94364 0.00001 0.00020 -0.00019 0.00000 1.94365 A28 1.92712 -0.00004 0.00011 -0.00036 -0.00025 1.92687 A29 1.88469 0.00002 -0.00011 0.00036 0.00025 1.88494 A30 1.91461 0.00004 -0.00010 0.00033 0.00023 1.91484 A31 1.90271 -0.00002 -0.00001 -0.00009 -0.00010 1.90261 A32 1.88990 -0.00001 -0.00010 -0.00004 -0.00014 1.88976 A33 1.92183 0.00004 0.00017 0.00001 0.00018 1.92202 A34 1.92619 -0.00002 -0.00008 -0.00006 -0.00014 1.92605 A35 1.92876 -0.00001 -0.00002 -0.00004 -0.00006 1.92870 A36 1.89899 -0.00001 -0.00004 0.00004 -0.00001 1.89899 A37 1.89615 0.00000 0.00005 0.00002 0.00007 1.89622 A38 1.89118 0.00001 -0.00007 0.00003 -0.00005 1.89113 A39 1.98455 0.00002 0.00004 0.00002 0.00006 1.98462 A40 2.14524 -0.00001 -0.00025 0.00039 0.00014 2.14538 A41 2.15331 -0.00001 0.00020 -0.00041 -0.00021 2.15310 A42 1.92592 0.00002 0.00009 -0.00006 0.00003 1.92594 A43 2.11038 -0.00002 -0.00004 -0.00005 -0.00009 2.11029 A44 2.24667 0.00000 -0.00005 0.00010 0.00005 2.24673 A45 1.99294 0.00000 -0.00006 0.00009 0.00003 1.99297 A46 2.08171 0.00001 0.00006 -0.00007 -0.00001 2.08170 A47 2.20848 -0.00001 0.00000 -0.00002 -0.00002 2.20846 A48 2.11352 -0.00001 -0.00001 -0.00002 -0.00004 2.11348 A49 2.09045 0.00000 0.00004 -0.00005 -0.00002 2.09043 A50 2.07921 0.00001 -0.00002 0.00007 0.00005 2.07927 A51 2.10643 -0.00001 0.00001 -0.00005 -0.00004 2.10639 A52 2.09986 0.00001 -0.00001 0.00011 0.00010 2.09996 A53 2.07674 0.00000 0.00000 -0.00006 -0.00006 2.07669 A54 2.08829 -0.00002 -0.00001 -0.00007 -0.00009 2.08821 A55 2.09978 -0.00001 -0.00002 -0.00007 -0.00009 2.09970 A56 2.09507 0.00003 0.00003 0.00014 0.00017 2.09524 A57 2.09195 0.00000 0.00001 -0.00006 -0.00006 2.09189 A58 2.09352 -0.00005 -0.00004 -0.00009 -0.00013 2.09339 A59 2.09771 0.00005 0.00003 0.00015 0.00018 2.09790 A60 2.08853 -0.00003 -0.00004 -0.00010 -0.00014 2.08839 A61 2.09487 0.00003 0.00004 0.00013 0.00017 2.09505 A62 2.09978 0.00000 0.00000 -0.00003 -0.00003 2.09974 A63 2.10614 0.00001 0.00003 -0.00001 0.00003 2.10616 A64 2.08492 0.00001 0.00000 0.00008 0.00007 2.08499 A65 2.09211 -0.00002 -0.00003 -0.00007 -0.00010 2.09201 A66 2.09886 0.00001 -0.00003 0.00005 0.00003 2.09889 A67 2.13987 0.00001 0.00003 0.00002 0.00005 2.13991 A68 2.04402 -0.00002 0.00000 -0.00006 -0.00007 2.04395 A69 2.09307 0.00001 -0.00002 0.00005 0.00003 2.09310 A70 2.08845 0.00001 0.00008 -0.00005 0.00003 2.08848 A71 2.10165 -0.00002 -0.00006 0.00000 -0.00006 2.10159 A72 2.06949 -0.00001 -0.00006 0.00002 -0.00004 2.06945 A73 2.07585 0.00002 0.00000 0.00006 0.00006 2.07591 A74 2.13784 -0.00001 0.00006 -0.00007 -0.00001 2.13782 A75 2.06236 0.00000 -0.00005 0.00006 0.00001 2.06238 A76 2.10175 0.00000 0.00009 -0.00005 0.00004 2.10178 A77 2.11907 -0.00001 -0.00004 -0.00001 -0.00005 2.11903 A78 2.08151 -0.00001 0.00002 -0.00005 -0.00003 2.08147 A79 2.11870 -0.00001 -0.00006 0.00001 -0.00004 2.11866 A80 2.08297 0.00001 0.00004 0.00004 0.00008 2.08305 A81 2.08408 -0.00002 0.00001 -0.00006 -0.00006 2.08402 A82 2.05149 0.00000 0.00001 -0.00002 -0.00001 2.05147 A83 2.14757 0.00002 -0.00001 0.00009 0.00007 2.14764 A84 3.14212 -0.00009 -0.00071 -0.00051 -0.00122 3.14090 A85 3.14151 0.00006 0.00035 0.00186 0.00221 3.14372 D1 -0.00090 0.00005 0.00053 0.00050 0.00102 0.00013 D2 3.12719 0.00003 -0.00028 0.00095 0.00067 3.12786 D3 0.00919 -0.00005 -0.00055 -0.00053 -0.00108 0.00811 D4 -3.11217 -0.00002 -0.00035 -0.00005 -0.00040 -3.11257 D5 1.25106 0.00002 -0.00020 0.00161 0.00141 1.25247 D6 -0.86330 0.00002 -0.00009 0.00152 0.00142 -0.86187 D7 -2.96350 -0.00002 -0.00025 0.00149 0.00124 -2.96226 D8 0.00556 0.00000 0.00002 -0.00010 -0.00008 0.00549 D9 3.08575 0.00000 -0.00049 0.00079 0.00030 3.08605 D10 -0.00676 0.00000 -0.00005 0.00013 0.00007 -0.00668 D11 3.14123 0.00001 0.00024 0.00005 0.00029 3.14152 D12 -3.08030 0.00000 0.00053 -0.00087 -0.00034 -3.08064 D13 0.06769 0.00001 0.00082 -0.00095 -0.00013 0.06756 D14 -1.58984 0.00000 -0.00032 0.00086 0.00054 -1.58930 D15 2.55154 0.00000 -0.00038 0.00090 0.00052 2.55206 D16 0.50718 0.00000 -0.00035 0.00098 0.00062 0.50781 D17 1.47695 0.00000 -0.00094 0.00195 0.00101 1.47796 D18 -0.66485 0.00000 -0.00101 0.00199 0.00098 -0.66387 D19 -2.70921 0.00001 -0.00098 0.00207 0.00109 -2.70812 D20 -0.00278 0.00001 0.00001 0.00004 0.00006 -0.00273 D21 3.13189 0.00000 0.00001 0.00011 0.00012 3.13200 D22 -0.00108 0.00000 -0.00004 0.00003 -0.00001 -0.00109 D23 -3.13562 0.00000 -0.00004 -0.00003 -0.00007 -3.13570 D24 0.00465 0.00000 0.00005 -0.00009 -0.00004 0.00461 D25 3.13955 -0.00001 -0.00025 -0.00001 -0.00026 3.13929 D26 -0.00768 -0.00003 -0.00035 -0.00032 -0.00067 -0.00834 D27 -3.13569 -0.00001 0.00047 -0.00078 -0.00032 -3.13601 D28 0.01520 -0.00001 -0.00009 -0.00011 -0.00020 0.01500 D29 -3.13697 0.00001 0.00009 0.00016 0.00025 -3.13672 D30 0.94376 0.00002 0.00040 0.00142 0.00182 0.94558 D31 3.06653 0.00002 0.00043 0.00142 0.00184 3.06837 D32 -1.10050 0.00003 0.00047 0.00137 0.00184 -1.09865 D33 3.06929 0.00000 0.00030 0.00143 0.00173 3.07102 D34 -1.09113 0.00000 0.00032 0.00142 0.00175 -1.08938 D35 1.02503 0.00001 0.00037 0.00138 0.00175 1.02678 D36 -1.11856 0.00000 0.00045 0.00115 0.00161 -1.11696 D37 1.00420 0.00000 0.00048 0.00115 0.00163 1.00583 D38 3.12036 0.00001 0.00052 0.00110 0.00163 3.12199 D39 -1.03959 -0.00001 -0.00019 0.00022 0.00004 -1.03956 D40 1.09192 0.00001 -0.00010 0.00026 0.00016 1.09208 D41 -3.12804 -0.00001 -0.00022 0.00022 0.00000 -3.12804 D42 3.12987 -0.00002 -0.00007 0.00017 0.00011 3.12998 D43 -1.02180 0.00001 0.00002 0.00021 0.00023 -1.02157 D44 1.04143 -0.00001 -0.00010 0.00017 0.00007 1.04149 D45 1.02533 0.00001 -0.00008 0.00032 0.00024 1.02557 D46 -3.12634 0.00004 0.00001 0.00035 0.00036 -3.12598 D47 -1.06311 0.00001 -0.00011 0.00032 0.00020 -1.06291 D48 -0.03042 0.00002 0.00040 -0.00001 0.00039 -0.03003 D49 -3.13929 0.00002 0.00058 -0.00034 0.00024 -3.13905 D50 2.04228 0.00000 0.00026 -0.00001 0.00026 2.04254 D51 -1.06659 0.00001 0.00044 -0.00034 0.00011 -1.06649 D52 -2.13197 -0.00001 0.00021 0.00001 0.00022 -2.13175 D53 1.04235 0.00000 0.00039 -0.00033 0.00006 1.04241 D54 1.00487 -0.00001 0.00029 0.00007 0.00036 1.00523 D55 3.10166 -0.00001 0.00029 0.00008 0.00038 3.10203 D56 -1.09002 -0.00002 0.00014 0.00005 0.00019 -1.08983 D57 -1.13386 0.00001 0.00008 0.00043 0.00051 -1.13334 D58 0.96293 0.00001 0.00008 0.00045 0.00053 0.96346 D59 3.05444 0.00000 -0.00007 0.00042 0.00034 3.05478 D60 3.08259 0.00001 0.00027 0.00033 0.00061 3.08320 D61 -1.10380 0.00002 0.00027 0.00035 0.00062 -1.10318 D62 0.98771 0.00000 0.00012 0.00032 0.00044 0.98814 D63 2.37110 0.00001 0.00184 -0.00225 -0.00040 2.37070 D64 -0.78530 -0.00001 0.00096 -0.00175 -0.00079 -0.78609 D65 -1.76357 0.00001 0.00210 -0.00251 -0.00041 -1.76399 D66 1.36321 -0.00001 0.00121 -0.00201 -0.00080 1.36241 D67 0.31107 0.00001 0.00197 -0.00245 -0.00048 0.31059 D68 -2.84533 -0.00001 0.00108 -0.00195 -0.00087 -2.84619 D69 -0.01556 0.00004 0.00048 0.00048 0.00096 -0.01461 D70 3.13751 0.00003 0.00028 0.00019 0.00047 3.13798 D71 3.10378 0.00001 0.00026 -0.00005 0.00020 3.10398 D72 -0.02633 -0.00001 0.00006 -0.00035 -0.00028 -0.02662 D73 2.83088 -0.00001 -0.00055 0.00078 0.00023 2.83111 D74 -0.30886 0.00000 -0.00054 0.00086 0.00032 -0.30855 D75 -0.32272 0.00001 -0.00035 0.00109 0.00074 -0.32198 D76 2.82072 0.00001 -0.00034 0.00116 0.00083 2.82155 D77 3.13171 0.00000 0.00007 0.00003 0.00009 3.13181 D78 -0.02905 0.00001 0.00009 0.00015 0.00024 -0.02881 D79 -0.01172 0.00000 0.00006 -0.00004 0.00001 -0.01170 D80 3.11071 0.00000 0.00008 0.00008 0.00016 3.11087 D81 -3.13535 0.00000 -0.00005 -0.00007 -0.00012 -3.13546 D82 0.00019 0.00000 -0.00008 -0.00008 -0.00016 0.00003 D83 0.00806 0.00000 -0.00004 0.00000 -0.00003 0.00802 D84 -3.13959 0.00000 -0.00007 -0.00001 -0.00007 -3.13967 D85 0.00728 0.00000 -0.00001 0.00007 0.00006 0.00733 D86 3.13905 0.00000 -0.00003 0.00009 0.00006 3.13911 D87 -3.11540 0.00000 -0.00004 -0.00005 -0.00009 -3.11549 D88 0.01637 0.00000 -0.00006 -0.00003 -0.00009 0.01628 D89 3.13867 -0.00001 -0.00010 -0.00006 -0.00016 3.13851 D90 0.00091 0.00000 -0.00004 -0.00006 -0.00011 0.00081 D91 0.00687 0.00000 -0.00008 -0.00008 -0.00016 0.00671 D92 -3.13089 0.00000 -0.00002 -0.00008 -0.00010 -3.13099 D93 3.14092 0.00000 0.00011 0.00002 0.00014 3.14105 D94 0.00222 0.00000 0.00010 0.00003 0.00014 0.00236 D95 -0.00452 0.00000 0.00006 0.00002 0.00008 -0.00443 D96 3.13998 0.00000 0.00005 0.00004 0.00008 3.14006 D97 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00004 D98 -3.13555 0.00000 0.00001 0.00002 0.00003 -3.13552 D99 3.13865 0.00000 -0.00001 -0.00001 -0.00001 3.13864 D100 0.00314 0.00000 0.00002 0.00000 0.00003 0.00316 D101 -3.10912 0.00000 0.00008 -0.00018 -0.00010 -3.10922 D102 0.02618 0.00001 0.00021 -0.00007 0.00014 0.02632 D103 0.00150 0.00000 -0.00009 0.00014 0.00005 0.00155 D104 3.13681 0.00000 0.00003 0.00025 0.00029 3.13709 D105 -0.02289 0.00000 -0.00020 0.00028 0.00008 -0.02281 D106 3.10787 0.00000 -0.00001 0.00013 0.00012 3.10799 D107 -3.13273 0.00000 -0.00003 -0.00005 -0.00007 -3.13280 D108 -0.00197 0.00000 0.00016 -0.00019 -0.00003 -0.00200 D109 3.13956 0.00000 0.00003 -0.00003 0.00000 3.13956 D110 -0.00001 0.00000 -0.00005 -0.00002 -0.00007 -0.00008 D111 0.00430 -0.00001 -0.00010 -0.00014 -0.00024 0.00406 D112 -3.13527 -0.00001 -0.00018 -0.00013 -0.00031 -3.13558 D113 -3.14067 0.00000 0.00005 -0.00005 0.00000 -3.14067 D114 0.00020 0.00000 -0.00002 0.00000 -0.00002 0.00018 D115 -0.00111 0.00000 0.00012 -0.00006 0.00007 -0.00104 D116 3.13977 0.00000 0.00006 -0.00001 0.00005 3.13982 D117 0.00067 0.00000 -0.00005 0.00001 -0.00004 0.00062 D118 3.14129 0.00000 -0.00007 0.00003 -0.00004 3.14124 D119 -3.14020 0.00000 0.00001 -0.00004 -0.00003 -3.14023 D120 0.00042 0.00000 0.00000 -0.00002 -0.00003 0.00039 D121 3.13184 0.00000 0.00010 -0.00003 0.00007 3.13191 D122 0.00089 0.00000 -0.00009 0.00012 0.00003 0.00092 D123 -0.00880 0.00000 0.00011 -0.00004 0.00007 -0.00873 D124 -3.13975 0.00000 -0.00008 0.00010 0.00003 -3.13972 Item Value Threshold Converged? Maximum Force 0.000105 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.009949 0.000006 NO RMS Displacement 0.001661 0.000004 NO Predicted change in Energy=-5.698784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993406 7.923500 6.673624 2 9 0 -2.012518 10.811105 2.836449 3 9 0 2.405180 9.477322 -0.005652 4 8 0 1.072626 8.393846 4.464281 5 7 0 1.118908 11.164319 5.087680 6 7 0 2.145524 10.900573 5.927305 7 7 0 2.711626 12.536113 4.471517 8 7 0 -0.510480 7.358767 6.485177 9 7 0 3.788820 4.286581 11.982391 10 6 0 3.071681 11.747777 5.518864 11 6 0 1.476949 12.134575 4.228330 12 6 0 -0.105321 10.394918 5.143268 13 6 0 -0.065427 9.168610 4.190237 14 6 0 -1.365122 8.317522 4.369738 15 6 0 -1.371940 7.102169 3.431252 16 6 0 -1.498439 7.857376 5.797975 17 6 0 -2.209329 7.233657 8.038150 18 6 0 -0.890374 7.007586 7.764100 19 6 0 2.998543 4.749719 11.271123 20 6 0 0.110650 6.431569 8.681135 21 6 0 -0.107731 6.402093 10.063798 22 6 0 0.833446 5.848413 10.916703 23 6 0 2.018579 5.321060 10.391192 24 6 0 2.252617 5.353412 9.012286 25 6 0 1.302104 5.905868 8.168076 26 6 0 0.058843 9.653662 2.748435 27 6 0 1.184067 9.329165 1.992861 28 6 0 1.307644 9.805100 0.697657 29 6 0 0.345598 10.605472 0.104233 30 6 0 -0.782658 10.935533 0.846742 31 6 0 -0.904501 10.458651 2.140508 32 1 0 4.039206 11.803326 5.997220 33 1 0 0.815637 12.512351 3.461885 34 1 0 0.912395 7.954030 5.318198 35 1 0 -2.220699 8.954124 4.133708 36 1 0 -2.757710 7.018826 8.943129 37 1 0 -1.011162 6.829675 10.484582 38 1 0 0.659022 5.830950 11.986330 39 1 0 3.172078 4.945492 8.608257 40 1 0 1.477407 5.927569 7.098996 41 1 0 1.958957 8.710649 2.425180 42 1 0 0.477279 10.960484 -0.910588 43 1 0 -1.567299 11.558441 0.434291 44 1 0 -0.944733 11.045847 4.896643 45 1 0 -0.214098 10.059365 6.175006 46 1 0 -0.490625 6.483191 3.611735 47 1 0 -2.266681 6.498115 3.598307 48 1 0 -1.364496 7.424540 2.387644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.901460 0.000000 3 F 8.727647 5.419647 0.000000 4 O 4.651348 4.243948 4.788520 0.000000 5 N 5.470763 3.872807 5.517472 2.840122 0.000000 6 N 5.985696 5.181768 6.106804 3.094387 1.352211 7 N 7.659821 5.288349 5.430945 4.454744 2.190485 8 N 2.553303 5.242897 7.424299 2.767965 4.369225 9 N 9.349266 12.644097 13.136644 8.987174 10.097957 10 C 7.262495 5.824242 6.009948 4.044406 2.083187 11 C 6.610347 3.983126 5.084213 3.769908 1.344646 12 C 4.097674 3.021924 5.801377 2.419271 1.446998 13 C 4.036157 2.884735 4.879005 1.403754 2.488154 14 C 2.848587 2.998008 5.891041 2.440775 3.845790 15 C 3.717084 3.810556 5.632078 2.951522 5.044714 16 C 1.733799 4.214194 7.179454 2.945660 4.276786 17 C 1.718310 6.316214 9.540989 4.988968 5.935700 18 C 2.539839 6.325165 8.793710 4.082143 5.336560 19 C 8.192273 11.532340 12.242057 7.957506 9.105772 20 C 3.986367 7.605823 9.486926 4.749504 6.027307 21 C 4.704793 8.677683 10.824305 6.059283 6.996084 22 C 6.079022 9.900421 11.616246 6.940474 7.894166 23 C 6.761139 10.171749 11.203497 6.742782 7.942313 24 C 6.292491 9.280019 9.917314 5.596513 7.103130 25 C 4.975503 7.967077 8.987875 4.467750 6.097024 26 C 5.264674 2.374439 3.622346 2.357758 2.979579 27 C 6.429363 3.622974 2.346726 2.644837 3.598603 28 C 7.599449 4.075531 1.344124 4.029185 4.599501 29 C 7.842118 3.614969 2.350888 4.942659 5.073959 30 C 6.921871 2.342429 3.607668 4.794668 4.653370 31 C 5.598183 1.355087 4.064850 3.684070 3.643895 32 H 8.060285 6.899155 6.641898 4.772321 3.124698 33 H 6.773598 3.359148 4.874614 4.246519 2.133629 34 H 4.134416 4.782999 5.735173 0.973799 3.225173 35 H 2.847882 2.274775 6.229510 3.356960 4.116795 36 H 2.454514 7.226910 10.619808 6.051630 6.861323 37 H 4.432735 8.680347 11.345767 6.559940 7.242436 38 H 6.778189 10.754506 12.655147 7.957432 8.731993 39 H 7.115091 9.726213 9.763454 5.785445 7.435306 40 H 4.914555 7.361916 7.996095 3.631541 5.621162 41 H 6.572273 4.511504 2.587634 2.245858 3.716865 42 H 8.876327 4.501298 2.595281 5.985924 6.035930 43 H 7.360425 2.554818 4.506129 5.764086 5.387492 44 H 4.135671 2.332310 6.141228 3.360027 2.075847 45 H 3.540493 3.865927 6.737947 2.712230 2.044530 46 H 4.208749 4.652749 5.516883 2.611741 5.165459 47 H 3.466616 4.387130 6.609878 3.936328 5.954318 48 H 4.612151 3.477093 4.914492 3.345376 5.238648 6 7 8 9 10 6 N 0.000000 7 N 2.261588 0.000000 8 N 4.462059 6.421970 0.000000 9 N 9.116434 11.208405 7.625068 0.000000 10 C 1.319979 1.359430 5.747090 9.897520 0.000000 11 C 2.203695 1.320909 5.643720 11.272143 2.087645 12 C 2.436536 3.601549 3.344112 9.962415 3.473419 13 C 3.302334 4.373925 2.956409 9.970310 4.273032 14 C 4.628478 5.867431 2.474814 10.038131 5.724715 15 C 5.747235 6.876439 3.183459 10.377039 6.759110 16 C 4.749342 6.432318 1.302659 8.885532 6.008255 17 C 6.071795 8.065526 2.305096 7.760161 7.390071 18 C 5.267433 7.374288 1.379599 6.862412 6.573308 19 C 8.192499 10.341416 6.482719 1.159714 9.059064 20 C 5.629946 7.858207 2.463277 5.387782 6.857823 21 C 6.513375 8.766332 3.726119 4.831097 7.703338 22 C 7.220801 9.475933 4.870906 3.508453 8.303545 23 C 7.146564 9.358411 5.079896 2.595344 8.133345 24 C 6.348194 8.510021 4.247638 3.509925 7.332309 25 C 5.538907 7.720845 2.868541 4.832685 6.654143 26 C 4.001780 4.279579 4.421980 11.313011 4.597585 27 C 4.344373 4.331476 5.189881 11.489260 4.673913 28 C 5.408450 4.865349 6.541063 12.804511 5.489068 29 C 6.102048 5.329037 7.210437 13.887936 6.168842 30 C 5.864094 5.283074 6.682760 13.751714 6.111006 31 C 4.882395 4.777638 5.351699 12.529340 5.374491 32 H 2.099019 2.151096 6.379016 9.611785 1.080747 33 H 3.231830 2.148184 6.120320 12.210738 3.147296 34 H 3.251728 4.994956 1.934102 8.132371 4.369817 35 H 5.105836 6.105128 3.316537 10.931701 6.142674 36 H 6.942972 8.963783 3.347705 7.717469 8.250477 37 H 6.877910 9.087328 4.065201 5.634766 8.094176 38 H 8.038816 10.278366 5.827919 3.490090 9.091638 39 H 6.610923 8.656913 4.888005 3.492752 7.471647 40 H 5.152670 7.218018 2.525231 5.646505 6.238056 41 H 4.134665 4.403201 4.940574 10.689296 4.475844 42 H 7.038708 6.036718 8.285250 14.890808 6.977722 43 H 6.662661 5.963576 7.440924 14.660374 6.885410 44 H 3.260837 3.971219 4.038141 10.876673 4.124493 45 H 2.517301 4.194760 2.734462 9.114500 3.752013 46 H 5.641313 6.901558 3.003946 9.654357 6.636492 47 H 6.653828 7.874227 3.486973 10.576050 7.729528 48 H 6.077191 6.861885 4.186102 11.334135 6.940791 11 12 13 14 15 11 C 0.000000 12 C 2.523311 0.000000 13 C 3.343251 1.553606 0.000000 14 C 4.761015 2.549710 1.563898 0.000000 15 C 5.837518 3.921418 2.559924 1.535541 0.000000 16 C 5.441613 2.967918 2.521443 1.506442 2.487512 17 C 7.219582 4.775014 4.811111 3.917230 4.684230 18 C 6.662726 4.354204 4.257119 3.669198 4.360553 19 C 10.317572 8.891167 8.891201 8.910663 9.278939 20 C 7.363323 5.317075 5.262182 4.931822 5.496276 21 C 8.332182 6.336740 6.492621 6.137770 6.788151 22 C 9.201319 7.408410 7.554934 7.334368 7.903645 23 C 9.203164 7.602348 7.589372 7.529019 7.944100 24 C 8.334990 6.778344 6.571241 6.589934 6.880661 25 C 7.372175 5.593020 5.323423 5.230444 5.569483 26 C 3.218081 2.512297 1.526274 2.538025 3.003913 27 C 3.599087 3.566989 2.532879 3.629233 3.682615 28 C 4.233294 4.701895 3.806384 4.779200 4.685995 29 C 4.541617 5.063549 4.350740 5.133791 5.127584 30 C 4.240126 4.383056 3.849077 4.427725 4.660646 31 C 3.583159 3.107944 2.563131 3.125071 3.626361 32 H 3.131111 4.459815 5.201435 6.633724 7.613512 33 H 1.080502 2.856350 3.533749 4.814198 5.835795 34 H 4.357005 2.650336 1.924483 2.493750 3.082924 35 H 4.878199 2.751350 2.166656 1.092238 2.154895 36 H 8.144480 5.733420 5.870258 4.953969 5.684020 37 H 8.571659 6.485456 6.781136 6.303196 7.067805 38 H 10.029519 8.260843 8.511396 8.263938 8.884265 39 H 8.587208 7.241804 6.916289 7.065537 7.218083 40 H 6.838688 5.127095 4.620125 4.608763 4.790700 41 H 3.899609 3.806048 2.724570 3.871092 3.833309 42 H 5.365287 6.108064 5.433577 6.185591 6.095718 43 H 4.898378 5.066126 4.698302 5.102174 5.373854 44 H 2.737976 1.090480 2.190025 2.810358 4.228768 45 H 3.309937 1.090372 2.180564 2.760049 4.196879 46 H 6.015786 4.218490 2.779736 2.168891 1.091982 47 H 6.795688 4.716297 3.511046 2.172132 1.092406 48 H 5.800549 4.242891 2.824659 2.173963 1.092290 16 17 18 19 20 16 C 0.000000 17 C 2.431620 0.000000 18 C 2.226553 1.365963 0.000000 19 C 7.735356 6.613925 5.702705 0.000000 20 C 3.596486 2.537534 1.474719 4.228071 0.000000 21 C 4.716902 3.035040 2.503550 3.719800 1.400113 22 C 5.972855 4.411741 3.775466 2.453647 2.420799 23 C 6.316642 5.202888 4.267082 1.435632 2.792439 24 C 5.538235 4.938950 3.764658 2.454220 2.420766 25 C 4.155575 3.756338 2.486753 3.720683 1.399698 26 C 3.866712 6.243565 5.749750 10.262880 6.751407 27 C 4.882714 7.242362 6.557457 10.504751 7.367585 28 C 6.138483 8.536056 7.911510 11.841208 8.749254 29 C 6.585681 8.991319 8.552542 12.885161 9.541484 30 C 5.873849 8.213137 7.955515 12.697618 9.080826 31 C 4.527301 6.847287 6.598094 11.453985 7.747756 32 H 6.802627 8.005714 7.100828 8.868506 7.175844 33 H 5.699216 7.612965 7.191799 11.225317 8.044470 34 H 2.460010 4.202647 3.182479 7.075093 3.777570 35 H 2.119976 4.266708 4.328802 9.790822 5.698909 36 H 3.490118 1.079750 2.208433 6.610813 2.939558 37 H 4.822644 2.753877 2.728967 4.585041 2.160872 38 H 6.859795 5.077712 4.648906 2.674685 3.403787 39 H 6.179845 5.875395 4.633395 2.675687 3.403833 40 H 3.777892 4.022425 2.686110 4.594326 2.150629 41 H 4.904835 7.145736 6.286746 9.747841 6.909951 42 H 7.650983 10.059175 9.630477 13.904116 10.613512 43 H 6.517034 8.771239 8.654168 13.588324 9.854480 44 H 3.359366 5.099124 4.953062 9.789007 6.060345 45 H 2.576906 3.928979 3.506555 8.030181 4.421205 46 H 2.771952 4.807316 4.204394 8.593337 5.105195 47 H 2.697466 4.500723 4.416742 9.468452 5.611709 48 H 3.440297 5.716502 5.413403 10.252170 6.539884 21 22 23 24 25 21 C 0.000000 22 C 1.385577 0.000000 23 C 2.407699 1.399572 0.000000 24 C 2.788665 2.426083 1.399001 0.000000 25 C 2.414050 2.788887 2.407817 1.386136 0.000000 26 C 8.007183 9.044364 9.001319 7.908262 6.705532 27 C 8.681965 9.585068 9.343088 8.137612 7.061599 28 C 10.065205 10.968552 10.704049 9.478584 8.426815 29 C 10.819743 11.822737 11.685264 10.515429 9.382256 30 C 10.293771 11.397135 11.422161 10.346452 9.123908 31 C 8.936947 10.064609 10.149533 9.124263 7.869467 32 H 7.931422 8.362966 8.087626 7.340566 6.854513 33 H 9.042849 9.999135 10.058680 9.171819 8.125915 34 H 5.096066 5.981899 5.821636 4.712291 3.531097 35 H 6.792898 8.061158 8.386104 7.534998 6.162640 36 H 2.942558 4.261604 5.271834 5.280319 4.280359 37 H 1.084469 2.133585 3.385849 3.872888 3.401591 38 H 2.147148 1.083896 2.157046 3.407716 3.872755 39 H 3.872652 3.407842 2.156495 1.083996 2.147762 40 H 3.395274 3.872446 3.391058 2.142728 1.083575 41 H 8.243125 9.031341 8.657379 7.399137 6.424881 42 H 11.897828 12.889722 12.724344 11.534925 10.423608 43 H 11.020239 12.175753 12.284272 11.255049 9.999825 44 H 6.997465 8.149624 8.470212 7.717861 6.493839 45 H 5.339444 6.427531 6.724032 6.023357 4.850024 46 H 6.463923 7.451084 7.321727 6.161795 4.930255 47 H 6.817101 7.974448 8.117401 7.144618 5.828359 48 H 7.845266 8.947624 8.940169 7.826810 6.544503 26 27 28 29 30 26 C 0.000000 27 C 1.393671 0.000000 28 C 2.405853 1.385402 0.000000 29 C 2.824885 2.428766 1.385019 0.000000 30 C 2.442899 2.786039 2.381064 1.390403 0.000000 31 C 1.394853 2.379003 2.720760 2.393892 1.384230 32 H 5.569466 5.505286 6.288061 7.057258 7.108506 33 H 3.042015 3.525116 3.900287 3.889852 3.446720 34 H 3.197027 3.608693 4.993204 5.876804 5.635289 35 H 2.757652 4.039346 4.997981 5.054651 4.098547 36 H 7.297229 8.317541 9.606156 10.030983 9.208306 37 H 8.304684 9.120077 10.488752 11.128750 10.478465 38 H 10.015590 10.601066 11.985355 12.809314 12.337975 39 H 8.136129 8.181212 9.469398 10.599187 10.571737 40 H 5.901141 6.142436 7.486068 8.490611 8.323357 41 H 2.145740 1.081627 2.146245 3.402951 3.867561 42 H 3.907854 3.404521 2.147293 1.083160 2.162468 43 H 3.409954 3.868957 3.377701 2.162467 1.083417 44 H 2.749571 3.988826 4.923834 4.982577 4.054643 45 H 3.461283 4.469720 5.690493 6.120929 5.429671 46 H 3.331529 3.677624 4.770818 5.476773 5.249173 47 H 4.010962 4.743413 5.667955 5.991906 5.428086 48 H 2.669278 3.206029 3.957707 4.272787 3.878141 31 32 33 34 35 31 C 0.000000 32 H 6.412692 0.000000 33 H 2.987072 4.161975 0.000000 34 H 4.435307 5.005506 4.922759 0.000000 35 H 2.822911 7.125801 4.725640 3.495638 0.000000 36 H 7.844898 8.818610 8.543516 5.242557 5.211937 37 H 9.099692 8.389269 9.216739 5.626346 6.805134 38 H 10.990925 9.108477 10.831981 7.002546 8.928084 39 H 9.425772 7.389134 9.449619 4.998195 8.072965 40 H 7.126766 6.503940 7.551547 2.756270 5.623962 41 H 3.366889 5.162514 4.103032 3.168172 4.521932 42 H 3.386789 7.817641 4.652020 6.930069 6.062135 43 H 2.135420 7.901838 3.969214 6.556921 4.571115 44 H 2.818279 5.159912 2.703343 3.631249 2.566217 45 H 4.112573 4.600391 3.799805 2.536838 3.068372 46 H 4.259118 7.383342 6.170863 2.654025 3.061229 47 H 4.434699 8.582788 6.759463 3.896696 2.514110 48 H 3.078717 7.835994 5.638510 3.748699 2.474156 36 37 38 39 40 36 H 0.000000 37 H 2.337153 0.000000 38 H 4.727175 2.458092 0.000000 39 H 6.290727 4.956838 4.302426 0.000000 40 H 4.746355 4.297553 4.956322 2.472701 0.000000 41 H 8.221488 8.792816 10.069661 7.340198 5.460950 42 H 11.094933 12.211835 13.880765 11.578016 9.512303 43 H 9.717279 11.121100 13.084734 11.532845 9.240955 44 H 5.989811 7.000399 8.945997 8.242484 6.075680 45 H 4.835012 5.444139 7.239705 6.598378 4.559242 46 H 5.818104 6.901234 8.478263 6.383191 4.042629 47 H 5.392529 7.007641 8.908635 7.555814 5.157377 48 H 6.714166 8.126445 9.938256 8.088400 5.702120 41 42 43 44 45 41 H 0.000000 42 H 4.287712 0.000000 43 H 4.950560 2.519236 0.000000 44 H 4.471318 5.979408 4.534636 0.000000 45 H 4.538986 7.176047 6.085573 1.772340 0.000000 46 H 3.517091 6.436955 6.083876 4.761831 4.408611 47 H 4.911980 6.911743 6.008913 4.910712 4.851287 48 H 3.563821 5.174298 4.576664 4.425510 4.754980 46 47 48 46 H 0.000000 47 H 1.776170 0.000000 48 H 1.774314 1.771414 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320720 0.0729993 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5536703747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5112167517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000284 0.000152 -0.000158 Rot= 1.000000 -0.000003 0.000016 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3275 3013. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3671 3581. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458636 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 -0.000002700 0.000010021 0.000003846 2 9 0.000007530 -0.000007041 -0.000002150 3 9 0.000011955 -0.000004353 -0.000006647 4 8 0.000002520 -0.000004284 0.000001573 5 7 -0.000018265 0.000020602 -0.000029028 6 7 0.000006896 0.000027767 -0.000008557 7 7 0.000016269 0.000005436 -0.000000238 8 7 -0.000011068 -0.000014750 0.000013659 9 7 0.000038593 0.000031041 0.000009395 10 6 0.000031083 -0.000022263 0.000025541 11 6 -0.000014375 -0.000013354 0.000006759 12 6 -0.000016739 -0.000028812 -0.000000775 13 6 0.000005323 0.000032128 -0.000026520 14 6 -0.000039804 -0.000028467 -0.000008467 15 6 0.000024118 0.000008541 0.000005065 16 6 0.000011281 0.000017123 -0.000009795 17 6 0.000002270 0.000003880 -0.000016311 18 6 0.000006470 -0.000000090 0.000005429 19 6 -0.000062953 -0.000074597 -0.000009855 20 6 0.000005561 -0.000000843 0.000002731 21 6 -0.000007363 -0.000002305 -0.000021727 22 6 0.000029348 -0.000010260 0.000013012 23 6 0.000011408 0.000037721 -0.000003573 24 6 0.000018537 -0.000008220 0.000015694 25 6 -0.000023335 0.000008375 0.000000189 26 6 -0.000023712 0.000000558 0.000010464 27 6 -0.000000761 0.000009368 -0.000009147 28 6 -0.000005918 0.000001795 0.000018856 29 6 -0.000008778 -0.000003276 0.000002565 30 6 -0.000000268 0.000004454 -0.000009306 31 6 0.000004521 0.000001973 0.000027443 32 1 0.000005817 0.000000704 -0.000001831 33 1 -0.000006343 -0.000003422 0.000006500 34 1 0.000013366 -0.000003411 0.000007008 35 1 0.000002892 0.000000604 -0.000001361 36 1 0.000000643 0.000001077 -0.000002371 37 1 0.000001990 -0.000004019 -0.000002866 38 1 0.000003851 -0.000000697 -0.000006559 39 1 -0.000007212 0.000002099 0.000002298 40 1 -0.000006356 -0.000000878 0.000000980 41 1 0.000002620 -0.000004573 -0.000004340 42 1 -0.000001338 0.000002800 -0.000001184 43 1 0.000004010 0.000001433 -0.000000365 44 1 0.000006350 0.000005051 -0.000001701 45 1 0.000003843 0.000002326 0.000001000 46 1 -0.000010076 -0.000005537 -0.000006218 47 1 -0.000007988 0.000002111 0.000001885 48 1 -0.000003712 0.000006462 0.000009000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074597 RMS 0.000015200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000085579 RMS 0.000009465 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.42D-07 DEPred=-5.70D-07 R= 7.75D-01 Trust test= 7.75D-01 RLast= 7.53D-03 DXMaxT set to 1.26D-01 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00238 0.00296 0.00366 0.00760 0.00903 Eigenvalues --- 0.01088 0.01107 0.01297 0.01594 0.01616 Eigenvalues --- 0.01785 0.01797 0.01959 0.02100 0.02102 Eigenvalues --- 0.02142 0.02161 0.02172 0.02190 0.02193 Eigenvalues --- 0.02205 0.02209 0.02217 0.02221 0.02225 Eigenvalues --- 0.02243 0.02252 0.02261 0.02272 0.02278 Eigenvalues --- 0.02361 0.02387 0.02458 0.02527 0.02564 Eigenvalues --- 0.02897 0.04133 0.04426 0.04805 0.05097 Eigenvalues --- 0.05403 0.05556 0.05620 0.05735 0.05905 Eigenvalues --- 0.06882 0.08062 0.08316 0.09485 0.12667 Eigenvalues --- 0.15581 0.15667 0.15945 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16025 0.16102 0.16425 0.17530 Eigenvalues --- 0.18606 0.19168 0.20631 0.22019 0.22247 Eigenvalues --- 0.22463 0.22846 0.23281 0.23474 0.23680 Eigenvalues --- 0.23908 0.24466 0.24691 0.24950 0.24985 Eigenvalues --- 0.25006 0.25031 0.25223 0.25549 0.25895 Eigenvalues --- 0.26569 0.27979 0.28938 0.29474 0.30578 Eigenvalues --- 0.30928 0.32791 0.33901 0.34487 0.34506 Eigenvalues --- 0.34591 0.34644 0.34803 0.35009 0.35251 Eigenvalues --- 0.35390 0.35503 0.35522 0.35555 0.35567 Eigenvalues --- 0.35607 0.35798 0.35896 0.36046 0.36354 Eigenvalues --- 0.38420 0.39494 0.40064 0.41972 0.42594 Eigenvalues --- 0.43146 0.43487 0.44484 0.45858 0.46387 Eigenvalues --- 0.46800 0.46889 0.47016 0.47229 0.47560 Eigenvalues --- 0.47859 0.48224 0.48724 0.50302 0.52214 Eigenvalues --- 0.52792 0.53598 0.53991 0.56127 0.59860 Eigenvalues --- 0.64090 0.65559 1.27989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.24325886D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80354 0.16487 0.00198 0.00571 0.02390 Iteration 1 RMS(Cart)= 0.00149706 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00001 -0.00005 -0.00004 3.27637 R2 3.24714 0.00000 0.00000 -0.00003 -0.00003 3.24711 R3 2.56074 -0.00001 0.00000 -0.00002 -0.00002 2.56072 R4 2.54003 0.00002 0.00001 0.00002 0.00003 2.54006 R5 2.65271 0.00002 0.00001 0.00006 0.00007 2.65278 R6 1.84021 0.00001 -0.00001 0.00005 0.00005 1.84026 R7 2.55531 0.00002 0.00002 -0.00005 -0.00003 2.55528 R8 2.54101 -0.00002 -0.00001 0.00000 -0.00001 2.54100 R9 2.73443 0.00002 0.00000 0.00008 0.00008 2.73451 R10 2.49440 0.00000 0.00000 0.00000 -0.00001 2.49439 R11 2.56895 0.00001 -0.00001 0.00006 0.00005 2.56900 R12 2.49616 0.00003 0.00001 0.00002 0.00003 2.49619 R13 2.46167 0.00001 -0.00002 0.00007 0.00006 2.46173 R14 2.60706 0.00000 0.00000 0.00000 0.00000 2.60706 R15 2.19154 0.00002 -0.00001 0.00004 0.00003 2.19158 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04231 R17 2.04185 0.00000 0.00000 -0.00002 -0.00002 2.04184 R18 2.93589 0.00000 -0.00002 0.00006 0.00004 2.93593 R19 2.06071 0.00000 0.00001 -0.00006 -0.00005 2.06066 R20 2.06051 0.00000 0.00001 -0.00003 -0.00002 2.06049 R21 2.95534 0.00002 -0.00006 0.00024 0.00018 2.95552 R22 2.88424 -0.00002 -0.00003 0.00002 -0.00001 2.88423 R23 2.90175 -0.00001 0.00000 -0.00002 -0.00002 2.90173 R24 2.84676 0.00000 0.00000 -0.00002 -0.00002 2.84674 R25 2.06403 0.00000 0.00002 -0.00006 -0.00005 2.06398 R26 2.06355 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06435 0.00001 0.00001 -0.00003 -0.00002 2.06433 R28 2.06413 -0.00001 0.00000 -0.00001 -0.00001 2.06412 R29 2.58130 0.00000 0.00000 0.00001 0.00001 2.58130 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78682 0.00001 -0.00001 0.00005 0.00004 2.78686 R32 2.71295 0.00000 0.00002 -0.00007 -0.00005 2.71290 R33 2.64583 -0.00001 -0.00002 0.00006 0.00004 2.64587 R34 2.64505 -0.00002 -0.00003 0.00007 0.00004 2.64509 R35 2.61836 0.00002 0.00001 0.00001 0.00002 2.61838 R36 2.04935 0.00000 0.00001 -0.00003 -0.00003 2.04932 R37 2.64481 -0.00002 -0.00003 0.00005 0.00003 2.64484 R38 2.04827 -0.00001 0.00000 -0.00001 -0.00001 2.04825 R39 2.64373 -0.00001 -0.00001 0.00003 0.00002 2.64375 R40 2.61942 0.00002 0.00001 0.00001 0.00002 2.61944 R41 2.04845 -0.00001 0.00000 -0.00001 -0.00001 2.04844 R42 2.04766 0.00000 0.00000 -0.00002 -0.00001 2.04764 R43 2.63366 0.00000 0.00000 0.00002 0.00002 2.63367 R44 2.63589 -0.00002 0.00000 -0.00003 -0.00003 2.63586 R45 2.61803 -0.00001 -0.00001 0.00000 -0.00001 2.61802 R46 2.04398 0.00000 0.00000 0.00002 0.00002 2.04399 R47 2.61731 0.00000 -0.00001 0.00004 0.00003 2.61733 R48 2.62748 0.00000 0.00001 -0.00003 -0.00002 2.62746 R49 2.04688 0.00000 0.00000 0.00002 0.00001 2.04689 R50 2.61582 0.00001 0.00000 0.00002 0.00002 2.61583 R51 2.04736 0.00000 0.00000 -0.00001 -0.00001 2.04735 A1 1.56310 0.00000 -0.00001 -0.00001 -0.00002 1.56308 A2 1.86196 0.00002 -0.00001 0.00017 0.00016 1.86212 A3 1.91284 -0.00001 -0.00001 0.00005 0.00003 1.91287 A4 2.11153 0.00000 -0.00001 0.00000 0.00000 2.11153 A5 2.25687 0.00001 0.00001 -0.00002 -0.00001 2.25686 A6 1.78787 0.00003 0.00001 -0.00003 -0.00002 1.78785 A7 1.78557 0.00001 0.00000 -0.00005 -0.00004 1.78553 A8 1.95803 0.00001 0.00001 -0.00004 -0.00003 1.95800 A9 2.00949 -0.00002 -0.00001 0.00004 0.00003 2.00952 A10 2.12254 0.00002 0.00001 -0.00003 -0.00002 2.12251 A11 2.15114 0.00001 -0.00001 0.00000 -0.00001 2.15113 A12 1.92898 0.00000 0.00001 0.00000 0.00000 1.92899 A13 2.14438 -0.00001 0.00002 -0.00010 -0.00008 2.14430 A14 2.20980 0.00001 -0.00002 0.00010 0.00008 2.20988 A15 1.95456 0.00001 0.00003 -0.00007 -0.00004 1.95452 A16 1.90199 -0.00001 -0.00001 -0.00008 -0.00009 1.90190 A17 1.85916 0.00000 -0.00005 0.00017 0.00012 1.85928 A18 1.93072 0.00000 0.00000 0.00003 0.00003 1.93075 A19 1.91782 0.00000 -0.00001 0.00005 0.00004 1.91785 A20 1.89748 0.00000 0.00004 -0.00010 -0.00006 1.89742 A21 1.91422 0.00000 -0.00001 -0.00002 -0.00003 1.91419 A22 1.92942 0.00001 0.00000 0.00008 0.00008 1.92951 A23 1.86901 0.00000 -0.00001 0.00011 0.00009 1.86910 A24 1.91539 0.00000 -0.00001 0.00002 0.00000 1.91539 A25 1.90786 0.00000 0.00005 -0.00017 -0.00012 1.90774 A26 1.92734 -0.00001 -0.00001 -0.00002 -0.00003 1.92732 A27 1.94365 0.00000 0.00003 -0.00001 0.00001 1.94366 A28 1.92687 0.00001 0.00004 -0.00016 -0.00012 1.92675 A29 1.88494 -0.00001 -0.00005 0.00009 0.00004 1.88498 A30 1.91484 0.00000 -0.00006 0.00024 0.00018 1.91502 A31 1.90261 0.00000 0.00002 -0.00008 -0.00006 1.90255 A32 1.88976 0.00000 0.00002 -0.00008 -0.00006 1.88970 A33 1.92202 0.00002 -0.00001 0.00019 0.00018 1.92219 A34 1.92605 -0.00001 0.00001 -0.00011 -0.00010 1.92595 A35 1.92870 -0.00001 0.00001 -0.00011 -0.00010 1.92860 A36 1.89899 0.00000 -0.00001 0.00000 0.00000 1.89898 A37 1.89622 0.00000 -0.00001 0.00005 0.00004 1.89626 A38 1.89113 0.00000 0.00000 -0.00002 -0.00002 1.89111 A39 1.98462 0.00000 0.00000 0.00003 0.00003 1.98465 A40 2.14538 -0.00003 -0.00005 0.00010 0.00005 2.14543 A41 2.15310 0.00003 0.00005 -0.00013 -0.00008 2.15302 A42 1.92594 0.00001 0.00001 0.00003 0.00004 1.92598 A43 2.11029 -0.00001 0.00001 -0.00007 -0.00007 2.11022 A44 2.24673 -0.00001 -0.00001 0.00004 0.00002 2.24675 A45 1.99297 -0.00001 -0.00001 0.00000 -0.00002 1.99296 A46 2.08170 0.00001 0.00001 0.00001 0.00002 2.08172 A47 2.20846 0.00000 0.00000 0.00000 0.00000 2.20846 A48 2.11348 0.00001 0.00000 0.00001 0.00001 2.11349 A49 2.09043 0.00000 0.00001 -0.00001 -0.00001 2.09043 A50 2.07927 -0.00001 -0.00001 0.00001 -0.00001 2.07926 A51 2.10639 0.00001 0.00001 0.00000 0.00000 2.10639 A52 2.09996 0.00000 -0.00002 0.00005 0.00003 2.09999 A53 2.07669 0.00000 0.00001 -0.00004 -0.00003 2.07665 A54 2.08821 0.00000 0.00001 -0.00005 -0.00004 2.08817 A55 2.09970 0.00000 0.00001 -0.00004 -0.00003 2.09967 A56 2.09524 0.00000 -0.00002 0.00009 0.00006 2.09531 A57 2.09189 0.00000 0.00001 -0.00005 -0.00004 2.09185 A58 2.09339 0.00001 0.00002 -0.00005 -0.00003 2.09336 A59 2.09790 0.00000 -0.00003 0.00009 0.00007 2.09796 A60 2.08839 0.00000 0.00002 -0.00008 -0.00006 2.08834 A61 2.09505 0.00000 -0.00002 0.00009 0.00007 2.09511 A62 2.09974 0.00000 0.00000 -0.00002 -0.00001 2.09973 A63 2.10616 0.00001 0.00000 0.00003 0.00003 2.10619 A64 2.08499 -0.00001 -0.00001 0.00001 0.00000 2.08499 A65 2.09201 0.00000 0.00001 -0.00004 -0.00003 2.09199 A66 2.09889 0.00001 -0.00001 0.00004 0.00004 2.09892 A67 2.13991 -0.00001 0.00000 -0.00001 -0.00001 2.13990 A68 2.04395 0.00000 0.00001 -0.00003 -0.00002 2.04393 A69 2.09310 0.00000 -0.00001 0.00003 0.00002 2.09312 A70 2.08848 0.00000 0.00001 0.00002 0.00003 2.08851 A71 2.10159 -0.00001 0.00000 -0.00005 -0.00004 2.10154 A72 2.06945 0.00000 0.00000 -0.00001 -0.00001 2.06943 A73 2.07591 0.00000 -0.00001 0.00005 0.00004 2.07595 A74 2.13782 0.00000 0.00001 -0.00004 -0.00002 2.13780 A75 2.06238 0.00000 -0.00001 0.00003 0.00002 2.06240 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0.00052 0.00040 -3.12558 D47 -1.06291 0.00000 -0.00011 0.00039 0.00028 -1.06263 D48 -0.03003 0.00000 -0.00009 -0.00008 -0.00017 -0.03021 D49 -3.13905 0.00000 -0.00006 -0.00013 -0.00018 -3.13924 D50 2.04254 0.00000 -0.00009 -0.00014 -0.00023 2.04231 D51 -1.06649 0.00000 -0.00005 -0.00018 -0.00023 -1.06672 D52 -2.13175 -0.00001 -0.00008 -0.00024 -0.00031 -2.13207 D53 1.04241 0.00000 -0.00004 -0.00028 -0.00032 1.04209 D54 1.00523 0.00001 -0.00003 0.00042 0.00039 1.00562 D55 3.10203 0.00001 -0.00004 0.00048 0.00044 3.10247 D56 -1.08983 0.00000 -0.00003 0.00031 0.00028 -1.08954 D57 -1.13334 0.00000 -0.00006 0.00047 0.00041 -1.13294 D58 0.96346 0.00000 -0.00007 0.00052 0.00045 0.96392 D59 3.05478 -0.00001 -0.00006 0.00036 0.00030 3.05508 D60 3.08320 0.00000 -0.00007 0.00048 0.00041 3.08361 D61 -1.10318 0.00000 -0.00007 0.00053 0.00046 -1.10272 D62 0.98814 0.00000 -0.00006 0.00037 0.00031 0.98845 D63 2.37070 -0.00001 0.00032 -0.00150 -0.00119 2.36951 D64 -0.78609 -0.00001 0.00034 -0.00170 -0.00135 -0.78744 D65 -1.76399 0.00000 0.00034 -0.00147 -0.00113 -1.76511 D66 1.36241 0.00000 0.00037 -0.00166 -0.00129 1.36112 D67 0.31059 0.00000 0.00035 -0.00148 -0.00113 0.30946 D68 -2.84619 -0.00001 0.00037 -0.00167 -0.00130 -2.84749 D69 -0.01461 0.00000 -0.00019 0.00046 0.00027 -0.01434 D70 3.13798 0.00000 -0.00010 0.00023 0.00014 3.13812 D71 3.10398 0.00000 -0.00001 0.00003 0.00001 3.10399 D72 -0.02662 0.00000 0.00007 -0.00020 -0.00012 -0.02674 D73 2.83111 0.00000 -0.00009 0.00054 0.00045 2.83157 D74 -0.30855 0.00000 -0.00010 0.00058 0.00047 -0.30808 D75 -0.32198 0.00000 -0.00018 0.00078 0.00059 -0.32138 D76 2.82155 0.00000 -0.00020 0.00081 0.00061 2.82216 D77 3.13181 0.00000 -0.00001 0.00009 0.00008 3.13189 D78 -0.02881 0.00000 -0.00003 0.00017 0.00014 -0.02866 D79 -0.01170 0.00000 0.00001 0.00006 0.00006 -0.01164 D80 3.11087 0.00000 -0.00001 0.00014 0.00012 3.11099 D81 -3.13546 0.00000 0.00001 -0.00009 -0.00008 -3.13554 D82 0.00003 0.00000 0.00002 -0.00011 -0.00010 -0.00006 D83 0.00802 0.00000 0.00000 -0.00006 -0.00006 0.00796 D84 -3.13967 0.00000 0.00000 -0.00008 -0.00008 -3.13974 D85 0.00733 0.00000 -0.00001 -0.00003 -0.00005 0.00729 D86 3.13911 0.00000 -0.00001 0.00004 0.00002 3.13913 D87 -3.11549 0.00000 0.00001 -0.00012 -0.00011 -3.11560 D88 0.01628 0.00000 0.00001 -0.00005 -0.00004 0.01625 D89 3.13851 0.00000 0.00002 0.00007 0.00009 3.13860 D90 0.00081 0.00000 0.00001 0.00002 0.00003 0.00084 D91 0.00671 0.00000 0.00002 0.00000 0.00002 0.00673 D92 -3.13099 0.00000 0.00001 -0.00006 -0.00004 -3.13103 D93 3.14105 0.00000 -0.00001 -0.00008 -0.00009 3.14097 D94 0.00236 0.00000 -0.00001 -0.00003 -0.00004 0.00232 D95 -0.00443 0.00000 -0.00001 -0.00002 -0.00002 -0.00446 D96 3.14006 0.00000 -0.00001 0.00003 0.00002 3.14008 D97 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00001 D98 -3.13552 0.00000 0.00000 0.00006 0.00006 -3.13546 D99 3.13864 0.00000 0.00000 -0.00001 -0.00001 3.13863 D100 0.00316 0.00000 0.00000 0.00001 0.00001 0.00317 D101 -3.10922 0.00000 0.00002 -0.00002 0.00000 -3.10922 D102 0.02632 0.00000 0.00000 0.00012 0.00012 0.02644 D103 0.00155 0.00000 -0.00001 0.00002 0.00001 0.00156 D104 3.13709 0.00000 -0.00004 0.00016 0.00013 3.13722 D105 -0.02281 0.00000 -0.00004 -0.00007 -0.00011 -0.02292 D106 3.10799 0.00000 -0.00002 0.00007 0.00005 3.10803 D107 -3.13280 0.00000 0.00000 -0.00012 -0.00012 -3.13292 D108 -0.00200 0.00000 0.00002 0.00002 0.00004 -0.00196 D109 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D110 -0.00008 0.00000 0.00000 -0.00008 -0.00008 -0.00016 D111 0.00406 0.00000 0.00003 -0.00015 -0.00012 0.00394 D112 -3.13558 0.00000 0.00003 -0.00022 -0.00020 -3.13577 D113 -3.14067 0.00000 0.00000 0.00001 0.00002 -3.14066 D114 0.00018 0.00000 0.00000 -0.00003 -0.00003 0.00016 D115 -0.00104 0.00000 0.00000 0.00009 0.00009 -0.00095 D116 3.13982 0.00000 0.00000 0.00005 0.00005 3.13986 D117 0.00062 0.00000 0.00001 -0.00004 -0.00004 0.00058 D118 3.14124 0.00000 0.00000 -0.00004 -0.00003 3.14121 D119 -3.14023 0.00000 0.00001 0.00000 0.00001 -3.14022 D120 0.00039 0.00000 0.00000 0.00001 0.00001 0.00041 D121 3.13191 0.00000 0.00000 0.00013 0.00013 3.13204 D122 0.00092 0.00000 -0.00002 -0.00001 -0.00003 0.00089 D123 -0.00873 0.00000 0.00001 0.00012 0.00012 -0.00861 D124 -3.13972 0.00000 -0.00001 -0.00002 -0.00003 -3.13975 Item Value Threshold Converged? Maximum Force 0.000086 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.007134 0.000006 NO RMS Displacement 0.001497 0.000004 NO Predicted change in Energy=-1.854431D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992732 7.925478 6.674345 2 9 0 -2.012474 10.810066 2.836461 3 9 0 2.406101 9.478087 -0.005128 4 8 0 1.073316 8.394000 4.464785 5 7 0 1.118612 11.165357 5.086679 6 7 0 2.146226 10.902327 5.925282 7 7 0 2.709528 12.538705 4.469288 8 7 0 -0.510407 7.358148 6.485382 9 7 0 3.788829 4.285748 11.982242 10 6 0 3.071289 11.750345 5.516061 11 6 0 1.474915 12.136203 4.227283 12 6 0 -0.105012 10.394997 5.143390 13 6 0 -0.064875 9.168547 4.190520 14 6 0 -1.364588 8.317299 4.369977 15 6 0 -1.371128 7.101764 3.431742 16 6 0 -1.498061 7.857688 5.798358 17 6 0 -2.208903 7.235498 8.038923 18 6 0 -0.890299 7.007778 7.764528 19 6 0 2.997262 4.746987 11.271145 20 6 0 0.110378 6.430972 8.681484 21 6 0 -0.107875 6.401681 10.064192 22 6 0 0.833006 5.847347 10.917015 23 6 0 2.017679 5.319094 10.391333 24 6 0 2.251624 5.351207 9.012396 25 6 0 1.301390 5.904336 8.168297 26 6 0 0.059381 9.653591 2.748717 27 6 0 1.184809 9.329524 1.993248 28 6 0 1.308338 9.805468 0.698046 29 6 0 0.345975 10.605383 0.104488 30 6 0 -0.782469 10.935034 0.846871 31 6 0 -0.904205 10.458169 2.140664 32 1 0 4.039256 11.806543 5.993445 33 1 0 0.812406 12.513628 3.461712 34 1 0 0.913007 7.953791 5.318512 35 1 0 -2.220201 8.953699 4.133649 36 1 0 -2.757274 7.021596 8.944126 37 1 0 -1.010962 6.829849 10.485083 38 1 0 0.658648 5.830028 11.986647 39 1 0 3.170704 4.942576 8.608237 40 1 0 1.476562 5.925822 7.099199 41 1 0 1.959874 8.711229 2.425592 42 1 0 0.477581 10.960402 -0.910347 43 1 0 -1.567310 11.557593 0.434289 44 1 0 -0.945040 11.045277 4.897267 45 1 0 -0.212865 10.059576 6.175257 46 1 0 -0.490044 6.482580 3.612631 47 1 0 -2.266079 6.497967 3.598535 48 1 0 -1.363254 7.424023 2.388108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900113 0.000000 3 F 8.727735 5.419650 0.000000 4 O 4.651281 4.243927 4.788704 0.000000 5 N 5.469977 3.872133 5.516431 2.840638 0.000000 6 N 5.985952 5.181130 6.104569 3.094494 1.352195 7 N 7.658976 5.286929 5.429535 4.455984 2.190495 8 N 2.553333 5.242763 7.424748 2.768389 4.370916 9 N 9.349384 12.643859 13.136566 8.986874 10.099895 10 C 7.262478 5.823146 6.007426 4.045013 2.083154 11 C 6.608947 3.981822 5.083896 3.771176 1.344639 12 C 4.096496 3.022022 5.801177 2.419287 1.447040 13 C 4.035710 2.884650 4.879037 1.403789 2.488170 14 C 2.848594 2.997551 5.891270 2.440952 3.845956 15 C 3.717873 3.810143 5.632623 2.951671 5.044840 16 C 1.733779 4.213548 7.179737 2.945849 4.277164 17 C 1.718294 6.315198 9.541186 4.988943 5.935646 18 C 2.539862 6.324754 8.794102 4.082364 5.337795 19 C 8.192278 11.532662 12.242840 7.957940 9.108920 20 C 3.986408 7.605738 9.487491 4.749871 6.029391 21 C 4.704830 8.677640 10.824766 6.059530 6.998036 22 C 6.079075 9.900539 11.616802 6.940782 7.896557 23 C 6.761174 10.171972 11.204218 6.743207 7.945217 24 C 6.292585 9.280293 9.918202 5.597121 7.106286 25 C 4.975580 7.967205 8.988713 4.468383 6.099846 26 C 5.264249 2.374388 3.622370 2.357864 2.978837 27 C 6.429297 3.622932 2.346728 2.645020 3.597774 28 C 7.599323 4.075516 1.344141 4.029368 4.598412 29 C 7.841675 3.614949 2.350942 4.942816 5.072747 30 C 6.921137 2.342434 3.607710 4.794799 4.652217 31 C 5.597386 1.355075 4.064862 3.684145 3.642926 32 H 8.060716 6.898039 6.638658 4.772740 3.124661 33 H 6.771352 3.357531 4.875793 4.248008 2.133569 34 H 4.134475 4.783025 5.735325 0.973824 3.226481 35 H 2.847662 2.274191 6.229537 3.357107 4.116718 36 H 2.454455 7.225704 10.619978 6.051562 6.860987 37 H 4.432781 8.680240 11.346101 6.560089 7.243927 38 H 6.778204 10.754607 12.655615 7.957657 8.734235 39 H 7.115167 9.726571 9.764504 5.786153 7.438781 40 H 4.914643 7.362075 7.997130 3.632444 5.624152 41 H 6.572489 4.511483 2.587584 2.246092 3.716430 42 H 8.875888 4.501283 2.595355 5.986098 6.034671 43 H 7.359509 2.554877 4.506154 5.764210 5.386349 44 H 4.133303 2.332736 6.141637 3.360070 2.075802 45 H 3.539933 3.866444 6.737527 2.711847 2.044648 46 H 4.209453 4.652674 5.518052 2.612239 5.166139 47 H 3.467913 4.386260 6.610353 3.936609 5.954430 48 H 4.612860 3.476751 4.914753 3.345193 5.238274 6 7 8 9 10 6 N 0.000000 7 N 2.261627 0.000000 8 N 4.464596 6.424234 0.000000 9 N 9.119432 11.212523 7.624864 0.000000 10 C 1.319976 1.359455 5.749741 9.901847 0.000000 11 C 2.203703 1.320925 5.645380 11.274894 2.087641 12 C 2.436557 3.601601 3.344808 9.962672 3.473433 13 C 3.302175 4.374127 2.956760 9.970140 4.272969 14 C 4.628949 5.867585 2.474780 10.037814 5.725061 15 C 5.747504 6.876669 3.182969 10.376231 6.759346 16 C 4.750449 6.432896 1.302691 8.885404 6.009279 17 C 6.072913 8.065809 2.305086 7.760386 7.391151 18 C 5.269803 7.376212 1.379598 6.862420 6.575844 19 C 8.196996 10.346929 6.482703 1.159732 9.064960 20 C 5.633325 7.861462 2.463309 5.387764 6.861678 21 C 6.516699 8.769480 3.726223 4.831190 7.707190 22 C 7.224594 9.479914 4.871000 3.508588 8.308164 23 C 7.150849 9.363336 5.079903 2.595336 8.138757 24 C 6.352662 8.515259 4.247638 3.509728 7.337927 25 C 5.542994 7.725308 2.868515 4.832532 6.659033 26 C 4.000603 4.278729 4.422260 11.312847 4.596320 27 C 4.342686 4.330633 5.190313 11.489152 4.672193 28 C 5.406399 4.863762 6.541442 12.804422 5.486694 29 C 6.100059 5.326875 7.210668 13.887839 6.166312 30 C 5.862472 5.280881 6.682884 13.751591 6.108807 31 C 4.881162 4.776001 5.351802 12.529167 5.372856 32 H 2.099003 2.151114 6.381979 9.617213 1.080746 33 H 3.231802 2.148234 6.121388 12.212967 3.147301 34 H 3.253132 4.997010 1.934549 8.132047 4.371617 35 H 5.106152 6.104682 3.316599 10.931543 6.142651 36 H 6.943905 8.963738 3.347701 7.717933 8.251354 37 H 6.880749 9.089712 4.065374 5.634885 8.097359 38 H 8.042466 10.282176 5.828015 3.490395 9.096124 39 H 6.615621 8.662838 4.887953 3.492479 7.477778 40 H 5.156756 7.222663 2.525149 5.646285 6.242960 41 H 4.133216 4.403209 4.941155 10.689225 4.474648 42 H 7.036589 6.034327 8.285479 14.890743 6.974960 43 H 6.661135 5.961135 7.440975 14.660258 6.883180 44 H 3.260855 3.971065 4.038061 10.876471 4.124431 45 H 2.517544 4.194853 2.735401 9.114369 3.752187 46 H 5.642025 6.902737 3.003288 9.653249 6.637431 47 H 6.654366 7.874351 3.486572 10.575556 7.729935 48 H 6.076730 6.861401 4.185611 11.333143 6.940196 11 12 13 14 15 11 C 0.000000 12 C 2.523335 0.000000 13 C 3.343544 1.553626 0.000000 14 C 4.761005 2.549810 1.563995 0.000000 15 C 5.837673 3.921501 2.560006 1.535529 0.000000 16 C 5.441741 2.967744 2.521411 1.506429 2.487650 17 C 7.219143 4.774192 4.810794 3.917184 4.684641 18 C 6.663863 4.354342 4.257203 3.669165 4.360397 19 C 10.321533 8.892329 8.891689 8.910611 9.278149 20 C 7.365563 5.317706 5.262488 4.931820 5.495872 21 C 8.334235 6.337261 6.492874 6.137834 6.787880 22 C 9.204035 7.409166 7.555282 7.334425 7.903232 23 C 9.206687 7.603389 7.589822 7.528991 7.943415 24 C 8.338869 6.779583 6.571813 6.589897 6.879860 25 C 7.375491 5.594110 5.323951 5.230398 5.568764 26 C 3.217647 2.512203 1.526271 2.538079 3.004114 27 C 3.598961 3.566828 2.532909 3.629444 3.683069 28 C 4.232681 4.701721 3.806410 4.779357 4.686432 29 C 4.540414 5.063416 4.350742 5.133785 5.127807 30 C 4.238605 4.382997 3.849079 4.427603 4.660690 31 C 3.581898 3.107904 2.563106 3.124918 3.626342 32 H 3.131109 4.459821 5.201293 6.634154 7.613772 33 H 1.080494 2.856273 3.534170 4.813879 5.835837 34 H 4.358795 2.650758 1.924643 2.493852 3.082713 35 H 4.877600 2.751535 2.166754 1.092213 2.154823 36 H 8.143662 5.732358 5.869853 4.953914 5.684558 37 H 8.573041 6.485731 6.781306 6.303339 7.067763 38 H 10.032041 8.261494 8.511685 8.263998 8.883901 39 H 8.591666 7.243230 6.916938 7.065443 7.217094 40 H 6.842275 5.128361 4.620790 4.608682 4.789825 41 H 3.900221 3.805950 2.724650 3.871416 3.833835 42 H 5.363994 6.107932 5.433586 6.185580 6.095945 43 H 4.896603 5.066120 4.698311 5.101984 5.373790 44 H 2.737733 1.090453 2.190045 2.809968 4.228546 45 H 3.309922 1.090362 2.180600 2.760622 4.197273 46 H 6.016836 4.218825 2.780134 2.169008 1.091980 47 H 6.795592 4.716316 3.511089 2.172045 1.092396 48 H 5.800207 4.242810 2.824507 2.173878 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431574 0.000000 18 C 2.226555 1.365967 0.000000 19 C 7.735361 6.613933 5.702690 0.000000 20 C 3.596528 2.537560 1.474743 4.228032 0.000000 21 C 4.716982 3.035010 2.503596 3.719762 1.400133 22 C 5.972939 4.411756 3.775520 2.453610 2.420828 23 C 6.316670 5.202926 4.267095 1.435604 2.792429 24 C 5.538287 4.939079 3.764715 2.454182 2.420812 25 C 4.155614 3.756446 2.486788 3.720633 1.399720 26 C 3.866678 6.243282 5.749832 10.263415 6.751710 27 C 4.882924 7.242404 6.557762 10.505428 7.368073 28 C 6.138640 8.536053 7.911778 11.841923 8.749720 29 C 6.585624 8.991039 8.552622 12.885820 9.541806 30 C 5.873614 8.212606 7.955434 12.698180 9.081019 31 C 4.527018 6.846701 6.597972 11.454464 7.747904 32 H 6.803925 8.007367 7.103900 8.875653 7.180418 33 H 5.698767 7.611691 7.192205 11.228605 8.045966 34 H 2.460231 4.202725 3.182741 7.075419 3.777931 35 H 2.119901 4.266557 4.328802 9.790925 5.698996 36 H 3.490061 1.079749 2.208447 6.610866 2.939600 37 H 4.822771 2.753782 2.729037 4.584983 2.160897 38 H 6.859863 5.077669 4.648938 2.674703 3.403798 39 H 6.179861 5.875524 4.633428 2.675709 3.403863 40 H 3.777920 4.022560 2.686135 4.594270 2.150642 41 H 4.905241 7.146046 6.287246 9.748600 6.910600 42 H 7.650929 10.058904 9.630565 13.904822 10.613849 43 H 6.516695 8.770553 8.653990 13.588860 9.854597 44 H 3.358350 5.097232 4.952331 9.789614 6.060199 45 H 2.577225 3.928465 3.506874 8.030977 4.421812 46 H 2.772079 4.807642 4.204080 8.592231 5.104551 47 H 2.697761 4.501585 4.416806 9.467716 5.611453 48 H 3.440354 5.716850 5.413209 10.251291 6.539443 21 22 23 24 25 21 C 0.000000 22 C 1.385587 0.000000 23 C 2.407695 1.399586 0.000000 24 C 2.788728 2.426150 1.399010 0.000000 25 C 2.414083 2.788921 2.407794 1.386145 0.000000 26 C 8.007438 9.044726 9.001799 7.908862 6.706068 27 C 8.682363 9.585558 9.343718 8.138399 7.062346 28 C 10.065590 10.969046 10.704697 9.479380 8.427546 29 C 10.820018 11.823148 11.685830 10.516115 9.382839 30 C 10.293948 11.397460 11.422625 10.347011 9.124345 31 C 8.937088 10.064885 10.149929 9.124747 7.869842 32 H 7.936133 8.368608 8.094146 7.347180 6.860171 33 H 9.044090 10.001063 10.061494 9.175059 8.128579 34 H 5.096343 5.982201 5.821979 4.712760 3.531626 35 H 6.793089 8.061361 8.386215 7.535074 6.162678 36 H 2.942475 4.261604 5.271916 5.280522 4.280530 37 H 1.084455 2.133563 3.385829 3.872938 3.401624 38 H 2.147133 1.083888 2.157092 3.407787 3.872781 39 H 3.872709 3.407917 2.156540 1.083989 2.147759 40 H 3.395300 3.872472 3.391028 2.142714 1.083567 41 H 8.243652 9.031938 8.658115 7.400057 6.425800 42 H 11.898117 12.890157 12.724946 11.535646 10.424214 43 H 11.020363 12.176040 12.284695 11.255549 10.000181 44 H 6.997210 8.149680 8.470634 7.718509 6.494256 45 H 5.339947 6.428139 6.724790 6.024267 4.850896 46 H 6.463376 7.450369 7.320736 6.160699 4.929269 47 H 6.817025 7.974195 8.116800 7.143850 5.827689 48 H 7.844961 8.947162 8.939410 7.825924 6.543726 26 27 28 29 30 26 C 0.000000 27 C 1.393679 0.000000 28 C 2.405871 1.385399 0.000000 29 C 2.824888 2.428759 1.385033 0.000000 30 C 2.442913 2.786041 2.381080 1.390392 0.000000 31 C 1.394838 2.378981 2.720755 2.393874 1.384239 32 H 5.568021 5.503186 6.285178 7.054283 7.106038 33 H 3.042239 3.526129 3.901017 3.889719 3.445719 34 H 3.197162 3.608864 4.993366 5.876948 5.635426 35 H 2.757604 4.039388 4.997946 5.054449 4.098252 36 H 7.296851 8.317527 9.606091 10.030597 9.207627 37 H 8.304849 9.120364 10.489021 11.128912 10.478544 38 H 10.015892 10.601478 11.985772 12.809663 12.338254 39 H 8.136828 8.182125 9.470336 10.600011 10.572414 40 H 5.901810 6.143374 7.486970 8.491319 8.323883 41 H 2.145770 1.081636 2.146223 3.402941 3.867572 42 H 3.907864 3.404526 2.147314 1.083166 2.162449 43 H 3.409974 3.868953 3.377700 2.162437 1.083411 44 H 2.749893 3.989159 4.924255 4.983067 4.055155 45 H 3.461230 4.469414 5.690208 6.120821 5.429786 46 H 3.332196 3.678672 4.771852 5.477545 5.249694 47 H 4.010975 4.743764 5.668233 5.991833 5.427736 48 H 2.669251 3.206162 3.957903 4.272872 3.878133 31 32 33 34 35 31 C 0.000000 32 H 6.410916 0.000000 33 H 2.986107 4.161994 0.000000 34 H 4.435413 5.007262 4.924424 0.000000 35 H 2.822635 7.125893 4.724542 3.495813 0.000000 36 H 7.844170 8.820151 8.541774 5.242616 5.211733 37 H 9.099750 8.393271 9.217253 5.626576 6.805418 38 H 10.991159 9.114039 10.833682 7.002791 8.928307 39 H 9.426355 7.396322 9.453525 4.998690 8.072974 40 H 7.127222 6.509453 7.554575 2.757009 5.623930 41 H 3.366887 5.160850 4.104689 3.168380 4.522088 42 H 3.386774 7.814335 4.651830 6.930224 6.061912 43 H 2.135452 7.899352 3.967662 6.557057 4.570754 44 H 2.818727 5.159878 2.702867 3.631401 2.565900 45 H 4.112757 4.600596 3.799590 2.536913 3.069287 46 H 4.259522 7.384268 6.171929 2.653873 3.061264 47 H 4.434331 8.583346 6.758992 3.896708 2.513777 48 H 3.078635 7.835307 5.638280 3.748237 2.474102 36 37 38 39 40 36 H 0.000000 37 H 2.336862 0.000000 38 H 4.727081 2.458034 0.000000 39 H 6.290952 4.956882 4.302517 0.000000 40 H 4.746561 4.297586 4.956340 2.472668 0.000000 41 H 8.221778 8.793228 10.070168 7.341251 5.462114 42 H 11.094554 12.212005 13.881137 11.578886 9.513033 43 H 9.716409 11.121130 13.084986 11.533458 9.241376 44 H 5.987593 6.999848 8.945946 8.243398 6.076305 45 H 4.834250 5.444510 7.240225 6.599365 4.560236 46 H 5.818566 6.900910 8.477586 6.381910 4.041494 47 H 5.393589 7.007854 8.908456 7.554798 5.156488 48 H 6.714656 8.126386 9.937849 8.087296 5.701188 41 42 43 44 45 41 H 0.000000 42 H 4.287710 0.000000 43 H 4.950565 2.519179 0.000000 44 H 4.471631 5.979919 4.535179 0.000000 45 H 4.538592 7.175932 6.085827 1.772272 0.000000 46 H 3.518243 6.437742 6.084251 4.761882 4.408943 47 H 4.912535 6.911658 6.008373 4.910181 4.851829 48 H 3.563914 5.174404 4.576619 4.425410 4.755211 46 47 48 46 H 0.000000 47 H 1.776158 0.000000 48 H 1.774336 1.771386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320929 0.0729822 0.0655283 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5092466933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4667919889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000660 0.000375 -0.000206 Rot= 1.000000 -0.000006 -0.000004 0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 5.77D-15 for 3629. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1283 225. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3629. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1283 225. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458629 A.U. after 8 cycles NFock= 8 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 0.000007260 0.000034285 0.000011373 2 9 0.000000704 0.000013516 -0.000000120 3 9 -0.000004589 0.000002356 -0.000001546 4 8 -0.000026254 -0.000010996 0.000001053 5 7 -0.000063013 0.000013944 0.000006893 6 7 0.000028916 0.000015276 -0.000025809 7 7 -0.000004105 -0.000018532 0.000012545 8 7 -0.000023539 0.000013859 0.000003646 9 7 -0.000051087 -0.000052561 -0.000015406 10 6 0.000037018 0.000002035 0.000025511 11 6 0.000005169 -0.000017743 0.000008717 12 6 0.000010242 -0.000031235 -0.000019095 13 6 -0.000019176 0.000030926 -0.000006225 14 6 0.000011270 -0.000013520 0.000008055 15 6 0.000016737 0.000014265 0.000014401 16 6 0.000036307 -0.000040960 -0.000021366 17 6 -0.000010008 -0.000024658 -0.000012550 18 6 0.000012986 0.000011414 0.000013442 19 6 0.000100186 0.000093559 0.000024510 20 6 0.000010462 -0.000002371 0.000005311 21 6 0.000011898 -0.000001836 -0.000033200 22 6 0.000021579 -0.000016888 -0.000024794 23 6 -0.000047074 -0.000044858 0.000002486 24 6 -0.000015917 -0.000005807 0.000021181 25 6 -0.000028791 0.000019075 0.000011204 26 6 -0.000004998 -0.000022470 0.000000753 27 6 0.000003649 -0.000000079 -0.000003340 28 6 -0.000008505 -0.000001369 0.000013734 29 6 0.000012311 0.000000053 -0.000006579 30 6 0.000004744 -0.000001865 0.000001269 31 6 -0.000008842 -0.000005991 0.000018871 32 1 0.000007047 0.000003657 -0.000001817 33 1 -0.000000319 0.000002267 -0.000004254 34 1 -0.000000365 0.000019005 -0.000021018 35 1 0.000003452 0.000011770 -0.000007350 36 1 0.000001686 -0.000001443 0.000000341 37 1 -0.000003615 0.000004271 -0.000001979 38 1 0.000007456 -0.000005924 -0.000001676 39 1 -0.000004510 -0.000002806 0.000006287 40 1 -0.000006671 0.000004298 -0.000004866 41 1 -0.000000109 0.000002271 0.000000372 42 1 -0.000000329 0.000000426 0.000002682 43 1 -0.000001661 0.000001952 0.000001447 44 1 -0.000011222 0.000015251 -0.000014425 45 1 0.000012193 -0.000003550 0.000008777 46 1 -0.000006850 0.000002632 -0.000002598 47 1 -0.000011748 -0.000007301 0.000002420 48 1 0.000000024 0.000002401 0.000002733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100186 RMS 0.000020200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000119792 RMS 0.000012544 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= 6.68D-08 DEPred=-1.85D-07 R=-3.60D-01 Trust test=-3.60D-01 RLast= 5.97D-03 DXMaxT set to 6.31D-02 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00203 0.00295 0.00327 0.00732 0.00902 Eigenvalues --- 0.01083 0.01107 0.01302 0.01616 0.01642 Eigenvalues --- 0.01797 0.01849 0.01973 0.02095 0.02104 Eigenvalues --- 0.02155 0.02162 0.02185 0.02192 0.02196 Eigenvalues --- 0.02208 0.02215 0.02219 0.02221 0.02242 Eigenvalues --- 0.02250 0.02252 0.02261 0.02273 0.02278 Eigenvalues --- 0.02379 0.02455 0.02501 0.02537 0.02888 Eigenvalues --- 0.03438 0.04412 0.04706 0.05077 0.05349 Eigenvalues --- 0.05540 0.05615 0.05727 0.05896 0.06307 Eigenvalues --- 0.06897 0.08159 0.08352 0.09488 0.12652 Eigenvalues --- 0.15124 0.15656 0.15948 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16025 0.16143 0.16421 0.17430 Eigenvalues --- 0.18616 0.19113 0.20491 0.22013 0.22346 Eigenvalues --- 0.22501 0.22825 0.23256 0.23491 0.23688 Eigenvalues --- 0.24027 0.24467 0.24773 0.24948 0.24977 Eigenvalues --- 0.25006 0.25033 0.25281 0.25702 0.25891 Eigenvalues --- 0.26549 0.28101 0.28925 0.29553 0.30615 Eigenvalues --- 0.31077 0.32763 0.33950 0.34502 0.34586 Eigenvalues --- 0.34602 0.34682 0.34831 0.35012 0.35254 Eigenvalues --- 0.35383 0.35503 0.35541 0.35561 0.35566 Eigenvalues --- 0.35608 0.35793 0.35896 0.36048 0.36426 Eigenvalues --- 0.38030 0.39596 0.40153 0.41985 0.42594 Eigenvalues --- 0.43182 0.43480 0.44661 0.45857 0.46486 Eigenvalues --- 0.46802 0.46948 0.47045 0.47323 0.47570 Eigenvalues --- 0.47836 0.48220 0.49342 0.50348 0.52378 Eigenvalues --- 0.52769 0.53647 0.53980 0.56225 0.60060 Eigenvalues --- 0.64025 0.66341 1.27915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.04097938D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.40465 0.52782 0.07052 0.00513 -0.00812 Iteration 1 RMS(Cart)= 0.00049150 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27637 0.00000 0.00003 -0.00001 0.00002 3.27639 R2 3.24711 0.00000 0.00002 -0.00002 0.00000 3.24711 R3 2.56072 0.00000 0.00002 -0.00001 0.00001 2.56073 R4 2.54006 0.00000 -0.00003 0.00001 -0.00001 2.54005 R5 2.65278 -0.00003 -0.00005 0.00002 -0.00003 2.65274 R6 1.84026 -0.00003 -0.00004 0.00000 -0.00004 1.84022 R7 2.55528 0.00004 0.00003 0.00002 0.00004 2.55532 R8 2.54100 -0.00001 0.00001 -0.00002 -0.00001 2.54099 R9 2.73451 0.00000 -0.00006 0.00005 -0.00001 2.73450 R10 2.49439 0.00000 0.00000 -0.00001 0.00000 2.49439 R11 2.56900 -0.00001 -0.00003 0.00003 -0.00001 2.56899 R12 2.49619 0.00002 -0.00002 0.00003 0.00001 2.49620 R13 2.46173 -0.00002 -0.00004 0.00002 -0.00002 2.46171 R14 2.60706 0.00000 0.00000 0.00000 0.00000 2.60706 R15 2.19158 -0.00002 -0.00002 0.00001 -0.00001 2.19157 R16 2.04231 0.00000 0.00000 0.00000 0.00001 2.04232 R17 2.04184 0.00001 0.00001 0.00000 0.00001 2.04185 R18 2.93593 -0.00001 -0.00003 0.00000 -0.00003 2.93590 R19 2.06066 0.00002 0.00004 -0.00001 0.00003 2.06069 R20 2.06049 0.00001 0.00002 0.00000 0.00001 2.06050 R21 2.95552 -0.00003 -0.00013 0.00007 -0.00006 2.95546 R22 2.88423 -0.00003 0.00000 -0.00005 -0.00005 2.88418 R23 2.90173 -0.00002 0.00001 -0.00004 -0.00003 2.90170 R24 2.84674 -0.00001 0.00002 -0.00003 -0.00002 2.84672 R25 2.06398 0.00000 0.00003 -0.00002 0.00002 2.06400 R26 2.06354 -0.00001 0.00000 -0.00001 -0.00001 2.06353 R27 2.06433 0.00001 0.00002 0.00001 0.00002 2.06435 R28 2.06412 0.00000 0.00001 -0.00001 -0.00001 2.06411 R29 2.58130 0.00000 -0.00001 0.00000 0.00000 2.58130 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78686 -0.00001 -0.00003 0.00002 -0.00001 2.78686 R32 2.71290 0.00002 0.00004 -0.00001 0.00003 2.71293 R33 2.64587 -0.00003 -0.00003 -0.00001 -0.00004 2.64583 R34 2.64509 -0.00004 -0.00003 -0.00002 -0.00005 2.64504 R35 2.61838 0.00001 -0.00001 0.00003 0.00002 2.61840 R36 2.04932 0.00000 0.00002 -0.00001 0.00001 2.04933 R37 2.64484 -0.00003 -0.00002 -0.00002 -0.00005 2.64479 R38 2.04825 0.00000 0.00001 -0.00001 0.00000 2.04825 R39 2.64375 -0.00002 -0.00001 -0.00001 -0.00003 2.64372 R40 2.61944 0.00002 -0.00001 0.00003 0.00002 2.61946 R41 2.04844 -0.00001 0.00001 -0.00002 -0.00001 2.04843 R42 2.04764 0.00000 0.00001 -0.00001 0.00000 2.04765 R43 2.63367 0.00000 -0.00001 0.00001 0.00000 2.63367 R44 2.63586 0.00000 0.00002 -0.00003 -0.00001 2.63585 R45 2.61802 -0.00001 0.00000 -0.00002 -0.00002 2.61801 R46 2.04399 0.00000 -0.00001 0.00001 0.00000 2.04399 R47 2.61733 -0.00001 -0.00002 0.00001 -0.00001 2.61733 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 2.61583 0.00000 -0.00001 0.00002 0.00001 2.61584 R51 2.04735 0.00000 0.00001 -0.00001 0.00000 2.04735 A1 1.56308 0.00000 0.00001 -0.00002 0.00000 1.56308 A2 1.86212 -0.00001 -0.00011 0.00011 0.00000 1.86212 A3 1.91287 -0.00003 -0.00004 -0.00003 -0.00007 1.91280 A4 2.11153 0.00001 0.00001 0.00000 0.00001 2.11154 A5 2.25686 0.00001 0.00001 0.00003 0.00005 2.25691 A6 1.78785 0.00003 0.00003 0.00006 0.00009 1.78795 A7 1.78553 0.00002 0.00004 0.00002 0.00006 1.78559 A8 1.95800 0.00001 0.00002 0.00000 0.00002 1.95802 A9 2.00952 -0.00003 -0.00004 -0.00005 -0.00009 2.00943 A10 2.12251 0.00002 0.00003 0.00004 0.00007 2.12259 A11 2.15113 0.00001 0.00001 0.00001 0.00002 2.15115 A12 1.92899 0.00000 0.00000 0.00001 0.00001 1.92899 A13 2.14430 0.00000 0.00005 -0.00006 -0.00001 2.14429 A14 2.20988 0.00000 -0.00005 0.00005 0.00000 2.20988 A15 1.95452 0.00003 0.00003 0.00002 0.00005 1.95457 A16 1.90190 -0.00001 0.00006 -0.00005 0.00001 1.90191 A17 1.85928 -0.00002 -0.00009 0.00000 -0.00008 1.85920 A18 1.93075 -0.00001 -0.00003 0.00000 -0.00002 1.93072 A19 1.91785 -0.00001 -0.00002 0.00002 0.00000 1.91785 A20 1.89742 0.00001 0.00004 0.00001 0.00005 1.89747 A21 1.91419 0.00001 0.00003 -0.00001 0.00002 1.91420 A22 1.92951 -0.00001 -0.00005 -0.00001 -0.00006 1.92945 A23 1.86910 -0.00001 -0.00006 0.00003 -0.00003 1.86907 A24 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A25 1.90774 0.00001 0.00008 -0.00003 0.00005 1.90780 A26 1.92732 0.00001 0.00001 0.00001 0.00002 1.92734 A27 1.94366 0.00000 -0.00001 0.00002 0.00001 1.94367 A28 1.92675 0.00000 0.00009 -0.00008 0.00001 1.92676 A29 1.88498 -0.00001 -0.00004 -0.00003 -0.00007 1.88491 A30 1.91502 -0.00001 -0.00012 0.00009 -0.00003 1.91499 A31 1.90255 0.00000 0.00004 -0.00001 0.00003 1.90258 A32 1.88970 0.00001 0.00005 0.00000 0.00005 1.88975 A33 1.92219 0.00000 -0.00012 0.00013 0.00001 1.92221 A34 1.92595 0.00000 0.00007 -0.00006 0.00001 1.92597 A35 1.92860 0.00000 0.00006 -0.00008 -0.00002 1.92859 A36 1.89898 0.00000 0.00000 -0.00001 0.00000 1.89898 A37 1.89626 0.00000 -0.00003 0.00002 -0.00001 1.89625 A38 1.89111 0.00000 0.00002 -0.00001 0.00000 1.89111 A39 1.98465 -0.00001 -0.00002 0.00001 -0.00001 1.98464 A40 2.14543 -0.00002 -0.00003 -0.00004 -0.00007 2.14536 A41 2.15302 0.00002 0.00006 0.00002 0.00008 2.15310 A42 1.92598 0.00000 -0.00003 0.00003 0.00001 1.92599 A43 2.11022 0.00000 0.00005 -0.00003 0.00002 2.11024 A44 2.24675 0.00000 -0.00002 0.00000 -0.00002 2.24673 A45 1.99296 0.00000 0.00001 -0.00002 -0.00002 1.99294 A46 2.08172 0.00000 -0.00001 0.00002 0.00001 2.08173 A47 2.20846 0.00000 0.00000 0.00001 0.00001 2.20846 A48 2.11349 0.00001 0.00000 0.00003 0.00003 2.11352 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07926 -0.00001 0.00000 -0.00003 -0.00003 2.07923 A51 2.10639 0.00001 0.00000 0.00002 0.00002 2.10641 A52 2.09999 -0.00001 -0.00002 -0.00001 -0.00003 2.09995 A53 2.07665 0.00000 0.00002 -0.00001 0.00001 2.07667 A54 2.08817 0.00001 0.00003 0.00000 0.00003 2.08820 A55 2.09967 0.00000 0.00002 0.00000 0.00002 2.09969 A56 2.09531 -0.00001 -0.00005 0.00000 -0.00005 2.09526 A57 2.09185 0.00001 0.00003 0.00000 0.00003 2.09188 A58 2.09336 0.00001 0.00003 0.00000 0.00003 2.09339 A59 2.09796 -0.00002 -0.00005 0.00000 -0.00005 2.09791 A60 2.08834 0.00001 0.00004 -0.00001 0.00004 2.08837 A61 2.09511 -0.00001 -0.00005 0.00001 -0.00005 2.09507 A62 2.09973 0.00000 0.00001 0.00000 0.00001 2.09974 A63 2.10619 0.00000 -0.00002 0.00002 0.00000 2.10619 A64 2.08499 -0.00001 0.00000 -0.00003 -0.00004 2.08496 A65 2.09199 0.00001 0.00002 0.00001 0.00003 2.09202 A66 2.09892 -0.00002 -0.00002 0.00000 -0.00002 2.09890 A67 2.13990 0.00001 0.00000 -0.00001 0.00000 2.13990 A68 2.04393 0.00001 0.00002 0.00000 0.00002 2.04395 A69 2.09312 0.00000 -0.00001 0.00001 0.00000 2.09312 A70 2.08851 0.00000 -0.00002 0.00002 0.00000 2.08851 A71 2.10154 0.00000 0.00003 -0.00003 0.00000 2.10154 A72 2.06943 0.00000 0.00001 0.00000 0.00001 2.06944 A73 2.07595 -0.00001 -0.00003 0.00002 -0.00001 2.07594 A74 2.13780 0.00000 0.00001 -0.00001 0.00000 2.13780 A75 2.06240 0.00000 -0.00001 0.00001 0.00000 2.06239 A76 2.10179 0.00000 -0.00001 0.00000 -0.00001 2.10178 A77 2.11900 0.00000 0.00002 -0.00001 0.00001 2.11901 A78 2.08145 0.00000 0.00002 0.00000 0.00001 2.08146 A79 2.11864 0.00000 0.00002 -0.00002 0.00000 2.11864 A80 2.08310 0.00000 -0.00003 0.00002 -0.00001 2.08308 A81 2.08398 0.00002 0.00003 0.00000 0.00003 2.08401 A82 2.05148 0.00000 -0.00001 0.00000 0.00000 2.05148 A83 2.14767 -0.00001 -0.00002 0.00000 -0.00003 2.14765 A84 3.14130 -0.00002 -0.00023 0.00001 -0.00023 3.14107 A85 3.14056 0.00012 0.00170 0.00022 0.00192 3.14248 D1 0.00043 -0.00002 -0.00027 -0.00017 -0.00043 -0.00001 D2 3.12801 -0.00001 -0.00014 -0.00009 -0.00022 3.12779 D3 0.00780 0.00002 0.00028 0.00016 0.00044 0.00823 D4 -3.11264 0.00001 0.00008 0.00009 0.00017 -3.11248 D5 1.25305 -0.00001 -0.00043 0.00003 -0.00040 1.25265 D6 -0.86133 0.00000 -0.00041 0.00004 -0.00037 -0.86170 D7 -2.96179 0.00000 -0.00035 0.00001 -0.00034 -2.96214 D8 0.00527 0.00001 0.00013 -0.00006 0.00007 0.00535 D9 3.08613 0.00000 -0.00006 -0.00003 -0.00008 3.08604 D10 -0.00649 0.00000 -0.00012 0.00006 -0.00006 -0.00655 D11 -3.14147 0.00000 -0.00014 0.00007 -0.00007 -3.14154 D12 -3.08078 0.00000 0.00009 0.00002 0.00012 -3.08066 D13 0.06743 0.00000 0.00007 0.00004 0.00011 0.06754 D14 -1.58899 0.00000 -0.00021 0.00014 -0.00007 -1.58906 D15 2.55242 0.00000 -0.00024 0.00016 -0.00008 2.55234 D16 0.50822 0.00000 -0.00028 0.00018 -0.00010 0.50812 D17 1.47863 0.00000 -0.00045 0.00018 -0.00026 1.47836 D18 -0.66315 0.00000 -0.00047 0.00020 -0.00027 -0.66342 D19 -2.70735 0.00000 -0.00051 0.00022 -0.00029 -2.70764 D20 -0.00255 0.00000 -0.00011 0.00005 -0.00006 -0.00261 D21 3.13211 0.00000 -0.00007 0.00003 -0.00004 3.13207 D22 -0.00116 0.00000 0.00004 -0.00001 0.00003 -0.00113 D23 -3.13569 0.00000 0.00000 0.00000 0.00001 -3.13568 D24 0.00453 0.00000 0.00005 -0.00003 0.00002 0.00455 D25 3.13920 0.00000 0.00007 -0.00004 0.00003 3.13923 D26 -0.00855 0.00001 0.00018 0.00012 0.00030 -0.00825 D27 -3.13606 0.00000 0.00005 0.00005 0.00009 -3.13597 D28 0.01496 0.00000 0.00004 0.00000 0.00005 0.01501 D29 -3.13664 0.00000 -0.00007 -0.00005 -0.00012 -3.13676 D30 0.94665 0.00000 -0.00078 0.00022 -0.00056 0.94609 D31 3.06952 -0.00001 -0.00083 0.00021 -0.00062 3.06890 D32 -1.09761 0.00000 -0.00076 0.00020 -0.00056 -1.09817 D33 3.07197 0.00000 -0.00070 0.00017 -0.00053 3.07144 D34 -1.08835 -0.00001 -0.00075 0.00015 -0.00059 -1.08894 D35 1.02771 0.00000 -0.00068 0.00015 -0.00054 1.02717 D36 -1.11604 0.00000 -0.00067 0.00019 -0.00048 -1.11652 D37 1.00683 -0.00001 -0.00072 0.00018 -0.00055 1.00628 D38 3.12289 0.00000 -0.00066 0.00017 -0.00049 3.12240 D39 -1.03947 0.00001 -0.00005 0.00014 0.00009 -1.03938 D40 1.09232 0.00000 -0.00016 0.00022 0.00006 1.09238 D41 -3.12791 0.00000 -0.00007 0.00016 0.00009 -3.12782 D42 3.13005 0.00001 -0.00005 0.00016 0.00011 3.13016 D43 -1.02134 0.00000 -0.00015 0.00023 0.00008 -1.02126 D44 1.04161 0.00000 -0.00007 0.00018 0.00011 1.04171 D45 1.02581 0.00000 -0.00016 0.00019 0.00003 1.02584 D46 -3.12558 -0.00001 -0.00026 0.00026 0.00000 -3.12558 D47 -1.06263 -0.00001 -0.00018 0.00021 0.00003 -1.06260 D48 -0.03021 -0.00001 0.00009 -0.00003 0.00005 -0.03016 D49 -3.13924 0.00000 0.00010 0.00010 0.00020 -3.13904 D50 2.04231 0.00000 0.00013 -0.00004 0.00009 2.04240 D51 -1.06672 0.00001 0.00014 0.00009 0.00023 -1.06649 D52 -2.13207 0.00001 0.00018 -0.00005 0.00013 -2.13194 D53 1.04209 0.00001 0.00020 0.00008 0.00028 1.04237 D54 1.00562 0.00000 -0.00026 0.00028 0.00002 1.00564 D55 3.10247 0.00000 -0.00029 0.00032 0.00003 3.10251 D56 -1.08954 0.00000 -0.00018 0.00022 0.00003 -1.08951 D57 -1.13294 0.00000 -0.00028 0.00030 0.00002 -1.13291 D58 0.96392 0.00000 -0.00031 0.00034 0.00004 0.96395 D59 3.05508 0.00000 -0.00020 0.00024 0.00004 3.05512 D60 3.08361 0.00000 -0.00029 0.00025 -0.00004 3.08357 D61 -1.10272 0.00000 -0.00032 0.00029 -0.00003 -1.10275 D62 0.98845 0.00000 -0.00021 0.00019 -0.00003 0.98842 D63 2.36951 -0.00001 0.00070 -0.00093 -0.00023 2.36928 D64 -0.78744 0.00000 0.00085 -0.00085 0.00000 -0.78744 D65 -1.76511 -0.00001 0.00066 -0.00090 -0.00024 -1.76535 D66 1.36112 0.00000 0.00081 -0.00081 -0.00001 1.36112 D67 0.30946 0.00000 0.00067 -0.00086 -0.00018 0.30928 D68 -2.84749 0.00000 0.00082 -0.00077 0.00005 -2.84745 D69 -0.01434 -0.00002 -0.00024 -0.00013 -0.00037 -0.01471 D70 3.13812 -0.00001 -0.00012 -0.00007 -0.00019 3.13793 D71 3.10399 0.00000 -0.00003 -0.00005 -0.00007 3.10392 D72 -0.02674 0.00000 0.00009 0.00001 0.00011 -0.02663 D73 2.83157 0.00001 -0.00027 0.00041 0.00013 2.83170 D74 -0.30808 0.00000 -0.00029 0.00039 0.00010 -0.30798 D75 -0.32138 0.00000 -0.00040 0.00034 -0.00006 -0.32144 D76 2.82216 0.00000 -0.00042 0.00033 -0.00009 2.82207 D77 3.13189 0.00000 -0.00006 0.00003 -0.00002 3.13186 D78 -0.02866 0.00000 -0.00010 0.00005 -0.00005 -0.02871 D79 -0.01164 0.00000 -0.00004 0.00005 0.00001 -0.01163 D80 3.11099 0.00000 -0.00009 0.00007 -0.00002 3.11097 D81 -3.13554 0.00000 0.00005 -0.00002 0.00004 -3.13550 D82 -0.00006 0.00000 0.00007 -0.00003 0.00004 -0.00002 D83 0.00796 0.00000 0.00004 -0.00003 0.00000 0.00797 D84 -3.13974 0.00000 0.00005 -0.00004 0.00001 -3.13973 D85 0.00729 0.00000 0.00003 -0.00002 0.00000 0.00729 D86 3.13913 0.00000 -0.00002 -0.00002 -0.00003 3.13910 D87 -3.11560 0.00000 0.00007 -0.00004 0.00003 -3.11557 D88 0.01625 0.00000 0.00003 -0.00004 -0.00001 0.01624 D89 3.13860 -0.00001 -0.00004 -0.00004 -0.00008 3.13852 D90 0.00084 0.00000 -0.00001 -0.00002 -0.00003 0.00081 D91 0.00673 0.00000 0.00000 -0.00004 -0.00005 0.00669 D92 -3.13103 0.00000 0.00003 -0.00003 0.00001 -3.13102 D93 3.14097 0.00001 0.00004 0.00005 0.00009 3.14106 D94 0.00232 0.00000 0.00001 0.00004 0.00005 0.00237 D95 -0.00446 0.00000 0.00001 0.00004 0.00004 -0.00442 D96 3.14008 0.00000 -0.00002 0.00002 0.00000 3.14008 D97 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00004 D98 -3.13546 0.00000 -0.00004 0.00000 -0.00003 -3.13550 D99 3.13863 0.00000 0.00001 0.00001 0.00002 3.13865 D100 0.00317 0.00000 -0.00001 0.00002 0.00001 0.00319 D101 -3.10922 0.00000 0.00000 0.00009 0.00009 -3.10913 D102 0.02644 0.00000 -0.00008 0.00013 0.00005 0.02649 D103 0.00156 0.00000 -0.00001 -0.00004 -0.00005 0.00151 D104 3.13722 0.00000 -0.00010 0.00000 -0.00009 3.13713 D105 -0.02292 0.00000 0.00007 -0.00011 -0.00004 -0.02296 D106 3.10803 0.00000 -0.00004 -0.00005 -0.00009 3.10795 D107 -3.13292 0.00001 0.00008 0.00002 0.00010 -3.13282 D108 -0.00196 0.00000 -0.00002 0.00008 0.00006 -0.00190 D109 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D110 -0.00016 0.00000 0.00005 -0.00004 0.00002 -0.00014 D111 0.00394 0.00000 0.00009 -0.00004 0.00005 0.00399 D112 -3.13577 0.00000 0.00014 -0.00008 0.00006 -3.13571 D113 -3.14066 0.00000 -0.00001 0.00004 0.00003 -3.14063 D114 0.00016 0.00000 0.00002 -0.00002 0.00000 0.00016 D115 -0.00095 0.00000 -0.00006 0.00007 0.00001 -0.00094 D116 3.13986 0.00000 -0.00003 0.00002 -0.00001 3.13985 D117 0.00058 0.00000 0.00003 -0.00003 -0.00001 0.00058 D118 3.14121 0.00000 0.00002 -0.00005 -0.00003 3.14118 D119 -3.14022 0.00000 0.00000 0.00002 0.00002 -3.14020 D120 0.00041 0.00000 -0.00001 0.00000 0.00000 0.00040 D121 3.13204 -0.00001 -0.00009 0.00001 -0.00007 3.13196 D122 0.00089 0.00000 0.00002 -0.00004 -0.00003 0.00086 D123 -0.00861 0.00000 -0.00008 0.00003 -0.00005 -0.00866 D124 -3.13975 0.00000 0.00002 -0.00002 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000120 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.003005 0.000006 NO RMS Displacement 0.000492 0.000004 NO Predicted change in Energy=-1.757862D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992565 7.925728 6.674341 2 9 0 -2.012648 10.810294 2.836353 3 9 0 2.405680 9.478000 -0.005489 4 8 0 1.073218 8.394210 4.464475 5 7 0 1.118539 11.165206 5.086924 6 7 0 2.145738 10.902014 5.926019 7 7 0 2.710182 12.537990 4.470127 8 7 0 -0.510251 7.358381 6.485379 9 7 0 3.788219 4.284723 11.982367 10 6 0 3.071264 11.749715 5.517195 11 6 0 1.475570 12.135806 4.227561 12 6 0 -0.105260 10.395096 5.143104 13 6 0 -0.065041 9.168643 4.190267 14 6 0 -1.364592 8.317236 4.369861 15 6 0 -1.370992 7.101607 3.431772 16 6 0 -1.497936 7.857728 5.798278 17 6 0 -2.208815 7.235428 8.038804 18 6 0 -0.890142 7.007980 7.764517 19 6 0 2.997550 4.747406 11.271218 20 6 0 0.110547 6.431234 8.681492 21 6 0 -0.107767 6.401764 10.064166 22 6 0 0.833134 5.847454 10.916999 23 6 0 2.017897 5.319402 10.391382 24 6 0 2.251874 5.351675 9.012468 25 6 0 1.301632 5.904791 8.168352 26 6 0 0.059091 9.653589 2.748449 27 6 0 1.184478 9.329478 1.992938 28 6 0 1.307970 9.805415 0.697738 29 6 0 0.345624 10.605376 0.104227 30 6 0 -0.782763 10.935097 0.846672 31 6 0 -0.904472 10.458247 2.140476 32 1 0 4.039019 11.805738 5.995035 33 1 0 0.813561 12.513298 3.461583 34 1 0 0.913149 7.954291 5.318375 35 1 0 -2.220270 8.953543 4.133479 36 1 0 -2.757206 7.021387 8.943961 37 1 0 -1.010930 6.829806 10.485034 38 1 0 0.658745 5.830020 11.986622 39 1 0 3.171034 4.943200 8.608346 40 1 0 1.476848 5.926428 7.099263 41 1 0 1.959555 8.711189 2.425266 42 1 0 0.477213 10.960397 -0.910608 43 1 0 -1.567579 11.557721 0.434140 44 1 0 -0.945070 11.045556 4.896638 45 1 0 -0.213527 10.059697 6.174943 46 1 0 -0.489828 6.482555 3.612700 47 1 0 -2.265870 6.497699 3.598639 48 1 0 -1.363172 7.423768 2.388111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900114 0.000000 3 F 8.727585 5.419658 0.000000 4 O 4.651191 4.243915 4.788594 0.000000 5 N 5.469487 3.872385 5.516889 2.840407 0.000000 6 N 5.985017 5.181372 6.105585 3.094428 1.352216 7 N 7.658515 5.287653 5.430231 4.455400 2.190502 8 N 2.553326 5.242928 7.424744 2.768461 4.370418 9 N 9.349389 12.644473 13.137360 8.987648 10.100266 10 C 7.261673 5.823709 6.008638 4.044727 2.083247 11 C 6.608761 3.982475 5.084068 3.770617 1.344634 12 C 4.096217 3.021857 5.801198 2.419275 1.447035 13 C 4.035574 2.884662 4.878989 1.403770 2.488195 14 C 2.848544 2.997826 5.891181 2.440860 3.845913 15 C 3.717920 3.810592 5.632518 2.951519 5.044812 16 C 1.733789 4.213737 7.179639 2.945790 4.276842 17 C 1.718295 6.315351 9.541140 4.989023 5.935321 18 C 2.539867 6.324905 8.794114 4.082487 5.337306 19 C 8.192343 11.532894 12.243078 7.958265 9.108476 20 C 3.986411 7.605905 9.487575 4.750079 6.028886 21 C 4.704831 8.677845 10.824907 6.059794 6.997653 22 C 6.079091 9.900763 11.616993 6.941086 7.896184 23 C 6.761218 10.172201 11.204430 6.743522 7.944781 24 C 6.292593 9.280467 9.918355 5.597365 7.105736 25 C 4.975579 7.967348 8.988795 4.468567 6.099237 26 C 5.264099 2.374404 3.622359 2.357803 2.979241 27 C 6.429132 3.622951 2.346722 2.644920 3.598192 28 C 7.599185 4.075531 1.344134 4.029257 4.598898 29 C 7.841583 3.614961 2.350924 4.942713 5.073270 30 C 6.921073 2.342439 3.607697 4.794713 4.652702 31 C 5.597296 1.355078 4.064868 3.684085 3.643339 32 H 8.059721 6.898612 6.640215 4.772537 3.124764 33 H 6.771573 3.358361 4.875292 4.247364 2.133564 34 H 4.134497 4.783041 5.735230 0.973805 3.225791 35 H 2.847599 2.274460 6.229409 3.357004 4.116814 36 H 2.454466 7.225861 10.619934 6.051660 6.860712 37 H 4.432753 8.680440 11.346243 6.560347 7.243612 38 H 6.778229 10.754855 12.655840 7.957987 8.733926 39 H 7.115181 9.726729 9.764647 5.786361 7.438179 40 H 4.914612 7.362142 7.997118 3.632489 5.623406 41 H 6.572297 4.511499 2.587585 2.245984 3.716709 42 H 8.875811 4.501294 2.595328 5.985988 6.035199 43 H 7.359488 2.554870 4.506141 5.764132 5.386808 44 H 4.133496 2.332347 6.141303 3.360043 2.075815 45 H 3.539248 3.866060 6.737682 2.712058 2.044587 46 H 4.209523 4.653065 5.517966 2.612099 5.165985 47 H 3.468039 4.386761 6.610243 3.936488 5.954396 48 H 4.612879 3.477255 4.914614 3.345003 5.238400 6 7 8 9 10 6 N 0.000000 7 N 2.261556 0.000000 8 N 4.463687 6.423456 0.000000 9 N 9.119519 11.212151 7.625030 0.000000 10 C 1.319975 1.359451 5.748778 9.901444 0.000000 11 C 2.203662 1.320930 5.644912 11.274966 2.087692 12 C 2.436578 3.601612 3.344751 9.963501 3.473505 13 C 3.302264 4.374092 2.956823 9.970813 4.273064 14 C 4.628727 5.867589 2.474817 10.038071 5.724955 15 C 5.747325 6.876658 3.182974 10.376172 6.759255 16 C 4.749774 6.432503 1.302681 8.885536 6.008674 17 C 6.072054 8.065305 2.305074 7.760332 7.390300 18 C 5.268790 7.375388 1.379598 6.862466 6.574743 19 C 8.196092 10.345560 6.482754 1.159727 9.063473 20 C 5.632274 7.860418 2.463312 5.387815 6.860384 21 C 6.515735 8.768545 3.726234 4.831155 7.705957 22 C 7.223669 9.478857 4.871020 3.508512 8.306853 23 C 7.149921 9.362080 5.079944 2.595348 8.137335 24 C 6.351669 8.513873 4.247633 3.509849 7.336434 25 C 5.541914 7.724002 2.868491 4.832643 6.657580 26 C 4.001201 4.279279 4.422305 11.313547 4.597051 27 C 4.343502 4.331142 5.190314 11.489896 4.673103 28 C 5.407338 4.864575 6.541460 12.805175 5.487866 29 C 6.100956 5.327965 7.210729 13.888568 6.167564 30 C 5.863188 5.281985 6.682977 13.752274 6.109902 31 C 4.881705 4.776853 5.351894 12.529827 5.373694 32 H 2.099046 2.151126 6.380853 9.616481 1.080750 33 H 3.231776 2.148242 6.121192 12.213181 3.147351 34 H 3.252319 4.995913 1.934704 8.132683 4.370610 35 H 5.106052 6.104994 3.316646 10.931827 6.142766 36 H 6.943061 8.963282 3.347685 7.717760 8.250508 37 H 6.879828 9.088956 4.065379 5.634827 8.096248 38 H 8.041591 10.281194 5.828045 3.490210 9.094863 39 H 6.614648 8.661298 4.887939 3.492639 7.476217 40 H 5.155615 7.221234 2.525056 5.646444 6.241457 41 H 4.133962 4.403329 4.941109 10.689986 4.475328 42 H 7.037532 6.035501 8.285544 14.891480 6.976301 43 H 6.661787 5.962329 7.441096 14.660922 6.884270 44 H 3.260878 3.971163 4.038370 10.877520 4.124545 45 H 2.517458 4.194807 2.735238 9.115397 3.752152 46 H 5.641743 6.902430 3.003294 9.653159 6.637127 47 H 6.654094 7.874370 3.486580 10.575261 7.729782 48 H 6.076795 6.861652 4.185613 11.333145 6.940404 11 12 13 14 15 11 C 0.000000 12 C 2.523354 0.000000 13 C 3.343490 1.553609 0.000000 14 C 4.761118 2.549769 1.563963 0.000000 15 C 5.837753 3.921454 2.559973 1.535515 0.000000 16 C 5.441585 2.967665 2.521386 1.506421 2.487606 17 C 7.219001 4.774257 4.810855 3.917163 4.684506 18 C 6.663427 4.354355 4.257291 3.669189 4.360351 19 C 10.320755 8.892559 8.891944 8.910707 9.278110 20 C 7.364981 5.317797 5.262637 4.931856 5.495809 21 C 8.333796 6.337473 6.493084 6.137894 6.787795 22 C 9.203515 7.409419 7.555524 7.334497 7.903144 23 C 9.205986 7.603611 7.590067 7.529074 7.943362 24 C 8.338011 6.779687 6.571984 6.589930 6.879795 25 C 7.374662 5.594132 5.324067 5.230409 5.568705 26 C 3.218010 2.512213 1.526244 2.538048 3.004111 27 C 3.599132 3.566863 2.532868 3.629346 3.682944 28 C 4.233020 4.701725 3.806362 4.779304 4.686401 29 C 4.541021 5.063378 4.350697 5.133815 5.127936 30 C 4.239361 4.382914 3.849040 4.427706 4.660944 31 C 3.582559 3.107813 2.563077 3.125028 3.626586 32 H 3.131162 4.459904 5.201419 6.633992 7.613631 33 H 1.080499 2.856313 3.534068 4.814172 5.836057 34 H 4.357897 2.650549 1.924613 2.493895 3.082797 35 H 4.878000 2.751488 2.166681 1.092221 2.154840 36 H 8.143593 5.732473 5.869929 4.953886 5.684386 37 H 8.572764 6.485965 6.781515 6.303401 7.067674 38 H 10.031609 8.261801 8.511958 8.264090 8.883818 39 H 8.590661 7.243285 6.917079 7.065464 7.217038 40 H 6.841276 5.128218 4.620784 4.608620 4.789752 41 H 3.900065 3.806001 2.724607 3.871254 3.833582 42 H 5.364614 6.107886 5.433539 6.185620 6.096096 43 H 4.897447 5.066006 4.698277 5.102142 5.374142 44 H 2.737848 1.090470 2.190025 2.810199 4.228708 45 H 3.309921 1.090370 2.180588 2.760333 4.197024 46 H 6.016651 4.218768 2.780125 2.169000 1.091975 47 H 6.795746 4.716281 3.511070 2.172050 1.092408 48 H 5.800460 4.242773 2.824447 2.173850 1.092281 16 17 18 19 20 16 C 0.000000 17 C 2.431576 0.000000 18 C 2.226563 1.365966 0.000000 19 C 7.735410 6.613999 5.702744 0.000000 20 C 3.596530 2.537561 1.474740 4.228089 0.000000 21 C 4.717012 3.035043 2.503596 3.719794 1.400113 22 C 5.972972 4.411795 3.775532 2.453624 2.420831 23 C 6.316707 5.202968 4.267131 1.435621 2.792468 24 C 5.538267 4.939058 3.764704 2.454205 2.420801 25 C 4.155574 3.756410 2.486762 3.720679 1.399693 26 C 3.866640 6.243297 5.749890 10.263662 6.751831 27 C 4.882828 7.242374 6.557784 10.505669 7.368168 28 C 6.138575 8.536033 7.911808 11.842153 8.749814 29 C 6.585628 8.991063 8.552685 12.886047 9.541918 30 C 5.873676 8.212669 7.955524 12.698403 9.081145 31 C 4.527076 6.846762 6.598060 11.454690 7.748032 32 H 6.803188 8.006257 7.102548 8.873715 7.178805 33 H 5.698903 7.611939 7.192105 11.228057 8.045693 34 H 2.460278 4.202875 3.182920 7.075675 3.778152 35 H 2.119937 4.266569 4.328844 9.791044 5.699050 36 H 3.490064 1.079747 2.208437 6.610924 2.939588 37 H 4.822808 2.753815 2.729019 4.585017 2.160864 38 H 6.859918 5.077730 4.648958 2.674671 3.403801 39 H 6.179825 5.875497 4.633413 2.675691 3.403848 40 H 3.777807 4.022479 2.686069 4.594326 2.150595 41 H 4.905084 7.145977 6.287233 9.748840 6.910673 42 H 7.650943 10.058932 9.630631 13.905044 10.613960 43 H 6.516807 8.770651 8.654103 13.589078 9.854735 44 H 3.358700 5.097778 4.952754 9.790108 6.060645 45 H 2.576868 3.928314 3.506784 8.031405 4.421941 46 H 2.772027 4.807508 4.204035 8.592174 5.104483 47 H 2.697742 4.501396 4.416736 9.467607 5.611343 48 H 3.440309 5.716723 5.413167 10.251263 6.539390 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407702 1.399563 0.000000 24 C 2.788667 2.426079 1.398996 0.000000 25 C 2.414021 2.788877 2.407816 1.386156 0.000000 26 C 8.007616 9.044944 9.002029 7.909026 6.706172 27 C 8.682518 9.585760 9.343937 8.138554 7.062432 28 C 10.065740 10.969239 10.704907 9.479530 8.427632 29 C 10.820180 11.823347 11.686042 10.516270 9.382940 30 C 10.294121 11.397663 11.422838 10.347166 9.124455 31 C 8.937262 10.065091 10.150144 9.124904 7.869952 32 H 7.934520 8.366874 8.092303 7.345320 6.858409 33 H 9.043992 10.000854 10.061048 9.174416 8.127992 34 H 5.096581 5.982454 5.822243 4.712973 3.531818 35 H 6.793179 8.061464 8.386322 7.535122 6.162701 36 H 2.942501 4.261636 5.271944 5.280484 4.280481 37 H 1.084459 2.133584 3.385836 3.872882 3.401560 38 H 2.147154 1.083886 2.157039 3.407707 3.872736 39 H 3.872643 3.407834 2.156495 1.083984 2.147770 40 H 3.395232 3.872430 3.391057 2.142746 1.083569 41 H 8.243789 9.032128 8.658327 7.400204 6.425868 42 H 11.898277 12.890351 12.725153 11.535798 10.424315 43 H 11.020542 12.176244 12.284907 11.255708 10.000302 44 H 6.997802 8.150278 8.471141 7.718860 6.494556 45 H 5.340198 6.428498 6.725178 6.024552 4.851045 46 H 6.463274 7.450260 7.320666 6.160627 4.929210 47 H 6.816865 7.974023 8.116675 7.143734 5.827597 48 H 7.844893 8.947092 8.939370 7.825869 6.543673 26 27 28 29 30 26 C 0.000000 27 C 1.393678 0.000000 28 C 2.405860 1.385391 0.000000 29 C 2.824873 2.428749 1.385029 0.000000 30 C 2.442895 2.786032 2.381077 1.390395 0.000000 31 C 1.394833 2.378991 2.720768 2.393887 1.384242 32 H 5.568832 5.504275 6.286595 7.055753 7.107266 33 H 3.042322 3.525791 3.900758 3.889855 3.446263 34 H 3.197116 3.608779 4.993278 5.876876 5.635375 35 H 2.757510 4.039251 4.997848 5.054428 4.098303 36 H 7.296875 8.317504 9.606074 10.030624 9.207694 37 H 8.305025 9.120519 10.489170 11.129075 10.478716 38 H 10.016142 10.601713 11.985998 12.809894 12.338486 39 H 8.136974 8.182265 9.470473 10.600152 10.572555 40 H 5.901809 6.143353 7.486960 8.491334 8.323911 41 H 2.145770 1.081635 2.146216 3.402931 3.867562 42 H 3.907848 3.404512 2.147306 1.083165 2.162455 43 H 3.409957 3.868945 3.377699 2.162441 1.083412 44 H 2.749659 3.988905 4.923911 4.982655 4.054721 45 H 3.461229 4.469542 5.690289 6.120785 5.429625 46 H 3.332221 3.678573 4.771842 5.477683 5.249938 47 H 4.010973 4.743643 5.668204 5.991980 5.428022 48 H 2.669228 3.205996 3.957853 4.273025 3.878446 31 32 33 34 35 31 C 0.000000 32 H 6.411822 0.000000 33 H 2.986669 4.162042 0.000000 34 H 4.435379 5.006254 4.923631 0.000000 35 H 2.822680 7.125946 4.725191 3.495826 0.000000 36 H 7.844236 8.819005 8.542127 5.242775 5.211742 37 H 9.099921 8.391780 9.217358 5.626803 6.805513 38 H 10.991393 9.112331 10.833580 7.003054 8.928436 39 H 9.426497 7.394405 9.452684 4.998862 8.073007 40 H 7.127246 6.507713 7.553775 2.757090 5.623876 41 H 3.366893 5.161749 4.104057 3.168271 4.521910 42 H 3.386786 7.815943 4.651956 6.930148 6.061905 43 H 2.135448 7.900570 3.968422 6.557017 4.570871 44 H 2.818334 5.159990 2.703041 3.631358 2.566138 45 H 4.112563 4.600562 3.799656 2.536897 3.068903 46 H 4.259753 7.383918 6.171832 2.653993 3.061278 47 H 4.434589 8.583100 6.759372 3.896834 2.513822 48 H 3.078928 7.835511 5.638602 3.748271 2.474094 36 37 38 39 40 36 H 0.000000 37 H 2.336897 0.000000 38 H 4.727141 2.458079 0.000000 39 H 6.290908 4.956820 4.302418 0.000000 40 H 4.746479 4.297508 4.956296 2.472718 0.000000 41 H 8.221718 8.793363 10.070391 7.341383 5.462065 42 H 11.094584 12.212166 13.881364 11.579025 9.513052 43 H 9.716511 11.121308 13.085218 11.533603 9.241421 44 H 5.988205 7.000504 8.946615 8.243655 6.076407 45 H 4.834159 5.444715 7.240624 6.599640 4.560225 46 H 5.818392 6.900805 8.477476 6.381850 4.041437 47 H 5.393341 7.007682 8.908279 7.554705 5.156419 48 H 6.714492 8.126317 9.937786 8.087247 5.701113 41 42 43 44 45 41 H 0.000000 42 H 4.287695 0.000000 43 H 4.950556 2.519190 0.000000 44 H 4.471442 5.979485 4.534723 0.000000 45 H 4.538815 7.175891 6.085586 1.772325 0.000000 46 H 3.517995 6.437899 6.084579 4.762007 4.408784 47 H 4.912286 6.911836 6.008784 4.910429 4.851524 48 H 3.563614 5.174583 4.577047 4.425479 4.754987 46 47 48 46 H 0.000000 47 H 1.776162 0.000000 48 H 1.774324 1.771396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321029 0.0729811 0.0655284 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5095593362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4671058100 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000731 0.000057 -0.000019 Rot= 1.000000 -0.000001 -0.000010 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1110 588. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1110 588. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458647 A.U. after 7 cycles NFock= 7 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 -0.000001631 -0.000004532 0.000000517 2 9 0.000001788 0.000004219 -0.000001376 3 9 0.000001366 0.000000006 -0.000003562 4 8 -0.000006006 -0.000008070 0.000004646 5 7 -0.000009419 0.000016954 0.000004044 6 7 0.000013279 -0.000008176 0.000003270 7 7 -0.000000634 0.000001005 -0.000002634 8 7 -0.000012406 -0.000000498 -0.000006729 9 7 -0.000006723 0.000004204 -0.000008476 10 6 -0.000007936 -0.000005443 0.000001444 11 6 0.000008378 -0.000011077 0.000002895 12 6 0.000003888 -0.000016944 -0.000005391 13 6 -0.000009967 0.000020096 -0.000004755 14 6 0.000006186 -0.000002987 0.000007181 15 6 0.000006367 0.000009114 0.000008460 16 6 0.000021889 -0.000005188 -0.000001164 17 6 -0.000002218 0.000007914 0.000002569 18 6 0.000002271 -0.000003375 0.000001796 19 6 0.000011491 -0.000015823 0.000010553 20 6 0.000002423 -0.000001912 0.000001411 21 6 0.000003713 -0.000003632 -0.000011412 22 6 0.000007278 -0.000003351 -0.000009487 23 6 -0.000005957 0.000003846 -0.000001844 24 6 -0.000006066 0.000001234 0.000004506 25 6 -0.000007777 0.000002864 0.000003694 26 6 0.000001731 -0.000005950 0.000004273 27 6 0.000003972 -0.000001350 -0.000003424 28 6 -0.000010291 -0.000000703 0.000010112 29 6 0.000005553 0.000002547 -0.000004077 30 6 0.000003112 -0.000000322 0.000000128 31 6 -0.000006761 -0.000001283 0.000009114 32 1 0.000001946 0.000000142 -0.000001729 33 1 0.000001768 0.000002843 -0.000001632 34 1 -0.000001483 0.000007292 -0.000011761 35 1 -0.000001515 0.000004680 -0.000003146 36 1 0.000000969 0.000002453 0.000002252 37 1 -0.000001257 0.000000983 0.000000834 38 1 0.000002191 -0.000001910 -0.000000237 39 1 -0.000001385 -0.000002022 0.000000096 40 1 -0.000002234 0.000000328 -0.000002677 41 1 -0.000001146 0.000001131 -0.000000820 42 1 -0.000001413 0.000000841 0.000001597 43 1 -0.000000914 0.000001960 0.000000830 44 1 -0.000001955 0.000006769 -0.000003658 45 1 0.000006485 -0.000000377 0.000003638 46 1 -0.000004454 0.000001970 -0.000000711 47 1 -0.000005590 -0.000001916 0.000001178 48 1 -0.000000901 0.000001447 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021889 RMS 0.000006014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013296 RMS 0.000003236 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.77D-07 DEPred=-1.76D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.93D-03 DXMaxT set to 6.31D-02 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00247 0.00289 0.00316 0.00754 0.00900 Eigenvalues --- 0.01066 0.01103 0.01307 0.01599 0.01628 Eigenvalues --- 0.01797 0.01865 0.02005 0.02101 0.02106 Eigenvalues --- 0.02156 0.02163 0.02191 0.02192 0.02199 Eigenvalues --- 0.02208 0.02217 0.02220 0.02228 0.02242 Eigenvalues --- 0.02251 0.02261 0.02272 0.02278 0.02309 Eigenvalues --- 0.02381 0.02459 0.02506 0.02539 0.02899 Eigenvalues --- 0.03767 0.04401 0.04754 0.05095 0.05426 Eigenvalues --- 0.05550 0.05611 0.05734 0.05907 0.06566 Eigenvalues --- 0.06903 0.08133 0.08347 0.09479 0.12691 Eigenvalues --- 0.15480 0.15707 0.15949 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16012 0.16025 0.16079 0.16451 0.17558 Eigenvalues --- 0.18618 0.19197 0.20454 0.22022 0.22315 Eigenvalues --- 0.22487 0.22925 0.23246 0.23479 0.23739 Eigenvalues --- 0.24004 0.24493 0.24748 0.24975 0.24986 Eigenvalues --- 0.25002 0.25050 0.25300 0.25757 0.25903 Eigenvalues --- 0.26570 0.27920 0.28862 0.29530 0.30357 Eigenvalues --- 0.31015 0.32817 0.34317 0.34494 0.34580 Eigenvalues --- 0.34606 0.34659 0.34830 0.35011 0.35253 Eigenvalues --- 0.35405 0.35504 0.35527 0.35560 0.35567 Eigenvalues --- 0.35608 0.35798 0.35901 0.36051 0.36430 Eigenvalues --- 0.38662 0.39725 0.40185 0.41992 0.42596 Eigenvalues --- 0.43164 0.43542 0.44998 0.45859 0.46647 Eigenvalues --- 0.46779 0.46835 0.47036 0.47174 0.47553 Eigenvalues --- 0.47818 0.48221 0.48796 0.50352 0.52302 Eigenvalues --- 0.52964 0.53548 0.54031 0.56153 0.59835 Eigenvalues --- 0.64376 0.66475 1.28295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.99033785D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85041 0.04079 0.06835 0.03075 0.00970 Iteration 1 RMS(Cart)= 0.00027393 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 3.27639 0.00000 0.00000 0.00001 0.00001 3.27640 R2 3.24711 0.00000 0.00001 -0.00001 -0.00001 3.24710 R3 2.56073 0.00000 0.00000 -0.00001 0.00000 2.56072 R4 2.54005 0.00000 -0.00001 0.00001 0.00000 2.54005 R5 2.65274 -0.00001 -0.00001 0.00000 -0.00002 2.65273 R6 1.84022 -0.00001 -0.00001 -0.00002 -0.00003 1.84020 R7 2.55532 0.00001 0.00000 0.00002 0.00002 2.55534 R8 2.54099 0.00000 0.00000 -0.00001 -0.00001 2.54098 R9 2.73450 0.00000 -0.00002 0.00002 0.00000 2.73450 R10 2.49439 0.00000 0.00000 -0.00001 -0.00001 2.49438 R11 2.56899 0.00000 -0.00001 0.00001 0.00000 2.56899 R12 2.49620 -0.00001 -0.00001 0.00000 -0.00001 2.49619 R13 2.46171 -0.00001 -0.00001 -0.00001 -0.00002 2.46169 R14 2.60706 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19157 -0.00001 -0.00001 0.00000 -0.00001 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00001 2.04185 R18 2.93590 -0.00001 0.00000 -0.00002 -0.00003 2.93587 R19 2.06069 0.00001 0.00001 0.00001 0.00002 2.06071 R20 2.06050 0.00000 0.00000 0.00000 0.00001 2.06051 R21 2.95546 -0.00001 -0.00002 0.00000 -0.00002 2.95544 R22 2.88418 -0.00001 0.00000 -0.00004 -0.00004 2.88414 R23 2.90170 -0.00001 0.00001 -0.00004 -0.00003 2.90167 R24 2.84672 0.00000 0.00001 -0.00002 -0.00002 2.84671 R25 2.06400 0.00000 0.00001 0.00000 0.00001 2.06401 R26 2.06353 0.00000 0.00000 -0.00001 -0.00001 2.06352 R27 2.06435 0.00001 0.00000 0.00001 0.00001 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58130 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78686 0.00000 -0.00001 0.00000 -0.00001 2.78685 R32 2.71293 0.00001 0.00001 0.00001 0.00002 2.71295 R33 2.64583 -0.00001 0.00000 -0.00002 -0.00002 2.64581 R34 2.64504 -0.00001 0.00000 -0.00002 -0.00002 2.64501 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04933 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64479 -0.00001 0.00000 -0.00002 -0.00002 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64372 -0.00001 0.00000 -0.00001 -0.00001 2.64371 R40 2.61946 0.00000 0.00000 0.00001 0.00001 2.61946 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 2.63367 0.00000 0.00000 0.00001 0.00000 2.63367 R44 2.63585 0.00000 0.00000 -0.00001 0.00000 2.63585 R45 2.61801 -0.00001 0.00000 -0.00002 -0.00001 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61733 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00001 0.00001 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00001 1.56308 A2 1.86212 -0.00001 -0.00002 -0.00001 -0.00003 1.86209 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11154 0.00000 0.00000 -0.00002 -0.00002 2.11152 A5 2.25691 0.00000 0.00000 0.00001 0.00001 2.25692 A6 1.78795 -0.00001 0.00000 0.00000 0.00000 1.78794 A7 1.78559 0.00000 0.00001 -0.00001 0.00000 1.78558 A8 1.95802 0.00000 0.00001 0.00000 0.00000 1.95803 A9 2.00943 0.00000 0.00000 0.00001 0.00000 2.00943 A10 2.12259 0.00000 0.00000 0.00001 0.00001 2.12260 A11 2.15115 0.00000 0.00000 -0.00002 -0.00002 2.15113 A12 1.92899 0.00000 0.00000 0.00001 0.00001 1.92900 A13 2.14429 0.00000 0.00001 -0.00001 0.00000 2.14429 A14 2.20988 0.00000 -0.00001 0.00000 -0.00001 2.20987 A15 1.95457 0.00001 0.00000 0.00002 0.00002 1.95459 A16 1.90191 0.00000 0.00001 -0.00002 -0.00001 1.90191 A17 1.85920 -0.00001 -0.00001 -0.00004 -0.00005 1.85915 A18 1.93072 0.00000 -0.00001 0.00001 0.00000 1.93072 A19 1.91785 0.00000 0.00000 0.00001 0.00000 1.91785 A20 1.89747 0.00000 0.00001 0.00003 0.00003 1.89751 A21 1.91420 0.00000 0.00001 0.00000 0.00001 1.91421 A22 1.92945 0.00000 0.00000 -0.00007 -0.00008 1.92937 A23 1.86907 0.00000 -0.00001 -0.00002 -0.00003 1.86904 A24 1.91539 0.00000 0.00000 0.00001 0.00001 1.91540 A25 1.90780 0.00000 0.00001 0.00004 0.00005 1.90785 A26 1.92734 0.00000 0.00000 0.00004 0.00004 1.92738 A27 1.94367 0.00000 0.00000 -0.00001 -0.00001 1.94365 A28 1.92676 0.00000 0.00002 -0.00004 -0.00002 1.92674 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91499 0.00000 -0.00003 0.00002 -0.00001 1.91498 A31 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A32 1.88975 0.00000 0.00001 0.00004 0.00004 1.88979 A33 1.92221 0.00000 -0.00003 0.00005 0.00002 1.92222 A34 1.92597 0.00000 0.00002 -0.00002 0.00000 1.92597 A35 1.92859 0.00000 0.00002 -0.00002 -0.00001 1.92858 A36 1.89898 0.00000 0.00000 -0.00001 -0.00001 1.89897 A37 1.89625 0.00000 -0.00001 0.00001 0.00000 1.89625 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98464 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14536 -0.00001 0.00000 -0.00002 -0.00003 2.14533 A41 2.15310 0.00001 0.00001 0.00002 0.00003 2.15314 A42 1.92599 0.00000 -0.00001 0.00000 -0.00001 1.92598 A43 2.11024 0.00000 0.00001 0.00000 0.00001 2.11025 A44 2.24673 0.00000 0.00000 0.00000 0.00000 2.24673 A45 1.99294 0.00000 0.00000 0.00000 0.00001 1.99295 A46 2.08173 0.00000 0.00000 -0.00001 -0.00001 2.08172 A47 2.20846 0.00000 0.00000 0.00000 0.00000 2.20847 A48 2.11352 0.00000 0.00000 0.00002 0.00001 2.11353 A49 2.09043 0.00000 0.00000 -0.00001 0.00000 2.09042 A50 2.07923 0.00000 0.00000 -0.00001 -0.00001 2.07922 A51 2.10641 0.00000 0.00000 0.00001 0.00001 2.10642 A52 2.09995 0.00000 0.00000 0.00000 0.00000 2.09995 A53 2.07667 0.00000 0.00000 -0.00001 0.00000 2.07667 A54 2.08820 0.00000 0.00000 0.00001 0.00001 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09526 0.00000 -0.00001 -0.00001 -0.00001 2.09524 A57 2.09188 0.00000 0.00000 0.00001 0.00001 2.09189 A58 2.09339 0.00000 0.00000 0.00001 0.00001 2.09340 A59 2.09791 -0.00001 -0.00001 -0.00001 -0.00002 2.09789 A60 2.08837 0.00000 0.00001 0.00000 0.00001 2.08838 A61 2.09507 0.00000 -0.00001 0.00000 -0.00001 2.09506 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10619 0.00000 0.00000 0.00001 0.00000 2.10620 A64 2.08496 0.00000 0.00000 -0.00002 -0.00002 2.08494 A65 2.09202 0.00000 0.00000 0.00001 0.00001 2.09203 A66 2.09890 0.00000 0.00000 -0.00001 -0.00002 2.09888 A67 2.13990 0.00000 0.00000 0.00001 0.00001 2.13991 A68 2.04395 0.00000 0.00000 0.00001 0.00001 2.04396 A69 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A70 2.08851 0.00000 -0.00001 0.00001 0.00001 2.08851 A71 2.10154 0.00000 0.00001 -0.00001 0.00000 2.10154 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06945 A73 2.07594 0.00000 -0.00001 0.00000 -0.00001 2.07593 A74 2.13780 0.00000 0.00000 0.00000 0.00001 2.13781 A75 2.06239 0.00000 0.00000 0.00000 -0.00001 2.06239 A76 2.10178 0.00000 0.00000 0.00001 0.00001 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08146 0.00000 0.00000 0.00001 0.00001 2.08147 A79 2.11864 0.00000 0.00000 -0.00001 -0.00001 2.11863 A80 2.08308 0.00000 -0.00001 0.00000 0.00000 2.08308 A81 2.08401 0.00001 0.00000 0.00002 0.00002 2.08403 A82 2.05148 0.00000 0.00000 -0.00001 -0.00001 2.05148 A83 2.14765 0.00000 0.00000 -0.00001 -0.00001 2.14763 A84 3.14107 0.00000 -0.00004 0.00004 -0.00001 3.14107 A85 3.14248 -0.00001 -0.00004 -0.00003 -0.00007 3.14241 D1 -0.00001 0.00000 0.00000 0.00013 0.00014 0.00013 D2 3.12779 0.00000 -0.00001 0.00019 0.00018 3.12797 D3 0.00823 0.00000 0.00000 -0.00014 -0.00014 0.00809 D4 -3.11248 0.00000 -0.00001 -0.00007 -0.00007 -3.11255 D5 1.25265 0.00000 -0.00009 0.00004 -0.00005 1.25260 D6 -0.86170 0.00000 -0.00009 0.00007 -0.00002 -0.86172 D7 -2.96214 0.00000 -0.00008 0.00007 0.00000 -2.96214 D8 0.00535 0.00000 0.00001 0.00011 0.00012 0.00547 D9 3.08604 0.00000 -0.00001 0.00000 -0.00002 3.08602 D10 -0.00655 0.00000 -0.00001 -0.00010 -0.00012 -0.00667 D11 -3.14154 0.00000 -0.00003 -0.00003 -0.00006 3.14159 D12 -3.08066 0.00000 0.00002 0.00002 0.00004 -3.08062 D13 0.06754 0.00000 0.00000 0.00010 0.00010 0.06764 D14 -1.58906 0.00000 -0.00006 0.00011 0.00006 -1.58900 D15 2.55234 0.00000 -0.00006 0.00010 0.00004 2.55238 D16 0.50812 0.00000 -0.00007 0.00010 0.00004 0.50816 D17 1.47836 0.00000 -0.00009 -0.00002 -0.00012 1.47825 D18 -0.66342 0.00000 -0.00009 -0.00004 -0.00013 -0.66355 D19 -2.70764 0.00000 -0.00010 -0.00004 -0.00014 -2.70778 D20 -0.00261 0.00000 -0.00001 -0.00009 -0.00010 -0.00271 D21 3.13207 0.00000 -0.00001 -0.00004 -0.00005 3.13201 D22 -0.00113 0.00000 0.00000 0.00003 0.00003 -0.00110 D23 -3.13568 0.00000 0.00000 -0.00002 -0.00001 -3.13570 D24 0.00455 0.00000 0.00001 0.00005 0.00006 0.00461 D25 3.13923 0.00000 0.00002 -0.00003 -0.00001 3.13922 D26 -0.00825 0.00000 -0.00001 -0.00009 -0.00009 -0.00834 D27 -3.13597 0.00000 0.00000 -0.00014 -0.00014 -3.13611 D28 0.01501 0.00000 0.00001 -0.00002 -0.00002 0.01499 D29 -3.13676 0.00000 0.00000 0.00002 0.00002 -3.13674 D30 0.94609 0.00000 -0.00010 -0.00014 -0.00024 0.94585 D31 3.06890 -0.00001 -0.00010 -0.00022 -0.00032 3.06857 D32 -1.09817 0.00000 -0.00010 -0.00014 -0.00024 -1.09841 D33 3.07144 0.00000 -0.00009 -0.00014 -0.00024 3.07121 D34 -1.08894 0.00000 -0.00009 -0.00023 -0.00032 -1.08926 D35 1.02717 0.00000 -0.00009 -0.00014 -0.00023 1.02694 D36 -1.11652 0.00000 -0.00009 -0.00010 -0.00019 -1.11671 D37 1.00628 0.00000 -0.00009 -0.00018 -0.00027 1.00601 D38 3.12240 0.00000 -0.00008 -0.00010 -0.00018 3.12221 D39 -1.03938 0.00000 -0.00002 0.00011 0.00009 -1.03929 D40 1.09238 0.00000 -0.00004 0.00010 0.00006 1.09244 D41 -3.12782 0.00000 -0.00002 0.00012 0.00010 -3.12773 D42 3.13016 0.00000 -0.00002 0.00015 0.00013 3.13028 D43 -1.02126 0.00000 -0.00004 0.00014 0.00009 -1.02117 D44 1.04171 0.00000 -0.00003 0.00015 0.00013 1.04184 D45 1.02584 0.00000 -0.00003 0.00006 0.00003 1.02587 D46 -3.12558 -0.00001 -0.00005 0.00005 0.00000 -3.12558 D47 -1.06260 0.00000 -0.00004 0.00007 0.00003 -1.06257 D48 -0.03016 0.00000 0.00000 -0.00005 -0.00005 -0.03020 D49 -3.13904 0.00000 -0.00001 0.00000 -0.00001 -3.13905 D50 2.04240 0.00000 0.00001 -0.00004 -0.00003 2.04237 D51 -1.06649 0.00000 0.00000 0.00001 0.00001 -1.06648 D52 -2.13194 0.00000 0.00001 0.00003 0.00004 -2.13189 D53 1.04237 0.00000 0.00001 0.00008 0.00008 1.04245 D54 1.00564 0.00000 -0.00006 0.00013 0.00007 1.00571 D55 3.10251 0.00000 -0.00007 0.00014 0.00007 3.10257 D56 -1.08951 0.00000 -0.00005 0.00011 0.00006 -1.08945 D57 -1.13291 0.00000 -0.00007 0.00018 0.00010 -1.13281 D58 0.96395 0.00000 -0.00008 0.00019 0.00011 0.96406 D59 3.05512 0.00000 -0.00006 0.00016 0.00010 3.05522 D60 3.08357 0.00000 -0.00007 0.00012 0.00005 3.08363 D61 -1.10275 0.00000 -0.00008 0.00013 0.00006 -1.10269 D62 0.98842 0.00000 -0.00005 0.00010 0.00005 0.98847 D63 2.36928 0.00000 0.00018 -0.00040 -0.00022 2.36907 D64 -0.78744 0.00000 0.00017 -0.00034 -0.00016 -0.78760 D65 -1.76535 0.00000 0.00018 -0.00043 -0.00025 -1.76560 D66 1.36112 0.00000 0.00017 -0.00037 -0.00020 1.36092 D67 0.30928 0.00000 0.00017 -0.00040 -0.00022 0.30906 D68 -2.84745 0.00000 0.00016 -0.00033 -0.00017 -2.84761 D69 -0.01471 0.00000 0.00000 0.00012 0.00012 -0.01459 D70 3.13793 0.00000 0.00000 0.00008 0.00008 3.13801 D71 3.10392 0.00000 0.00000 0.00004 0.00005 3.10397 D72 -0.02663 0.00000 0.00001 0.00000 0.00001 -0.02662 D73 2.83170 0.00000 -0.00009 0.00025 0.00016 2.83186 D74 -0.30798 0.00000 -0.00009 0.00025 0.00016 -0.30781 D75 -0.32144 0.00000 -0.00009 0.00029 0.00020 -0.32124 D76 2.82207 0.00000 -0.00009 0.00030 0.00020 2.82227 D77 3.13186 0.00000 -0.00001 0.00002 0.00001 3.13187 D78 -0.02871 0.00000 -0.00002 0.00002 0.00000 -0.02871 D79 -0.01163 0.00000 -0.00001 0.00001 0.00001 -0.01163 D80 3.11097 0.00000 -0.00002 0.00002 0.00000 3.11098 D81 -3.13550 0.00000 0.00001 -0.00001 0.00000 -3.13551 D82 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 D83 0.00797 0.00000 0.00001 -0.00001 0.00000 0.00796 D84 -3.13973 0.00000 0.00001 -0.00001 0.00000 -3.13973 D85 0.00729 0.00000 0.00000 -0.00001 -0.00001 0.00728 D86 3.13910 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11557 0.00000 0.00001 -0.00001 0.00000 -3.11557 D88 0.01624 0.00000 0.00001 -0.00001 0.00000 0.01624 D89 3.13852 0.00000 0.00001 -0.00001 0.00000 3.13852 D90 0.00081 0.00000 0.00001 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00001 -0.00001 0.00000 0.00669 D92 -3.13102 0.00000 0.00001 -0.00001 0.00000 -3.13102 D93 3.14106 0.00000 -0.00001 0.00001 0.00000 3.14106 D94 0.00237 0.00000 -0.00001 0.00001 0.00000 0.00237 D95 -0.00442 0.00000 -0.00001 0.00001 0.00000 -0.00442 D96 3.14008 0.00000 -0.00001 0.00001 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13550 0.00000 0.00000 0.00000 -0.00001 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00319 0.00000 0.00000 0.00000 -0.00001 0.00318 D101 -3.10913 0.00000 -0.00001 0.00005 0.00004 -3.10909 D102 0.02649 0.00000 -0.00003 0.00004 0.00002 0.02651 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13713 0.00000 -0.00002 0.00000 -0.00002 3.13711 D105 -0.02296 0.00000 0.00001 0.00000 0.00001 -0.02295 D106 3.10795 0.00000 0.00000 -0.00004 -0.00004 3.10790 D107 -3.13282 0.00000 0.00000 0.00005 0.00005 -3.13277 D108 -0.00190 0.00000 -0.00001 0.00000 -0.00001 -0.00191 D109 3.13956 0.00000 0.00000 -0.00002 -0.00001 3.13954 D110 -0.00014 0.00000 0.00001 0.00000 0.00001 -0.00013 D111 0.00399 0.00000 0.00002 -0.00001 0.00001 0.00399 D112 -3.13571 0.00000 0.00003 0.00000 0.00003 -3.13568 D113 -3.14063 0.00000 -0.00001 0.00001 0.00000 -3.14062 D114 0.00016 0.00000 0.00000 0.00001 0.00001 0.00017 D115 -0.00094 0.00000 -0.00001 -0.00001 -0.00002 -0.00096 D116 3.13985 0.00000 -0.00001 -0.00001 -0.00001 3.13984 D117 0.00058 0.00000 0.00001 0.00001 0.00002 0.00059 D118 3.14118 0.00000 0.00001 -0.00001 0.00000 3.14118 D119 -3.14020 0.00000 0.00000 0.00001 0.00001 -3.14019 D120 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00039 D121 3.13196 0.00000 -0.00001 -0.00005 -0.00006 3.13190 D122 0.00086 0.00000 0.00000 -0.00001 0.00000 0.00086 D123 -0.00866 0.00000 -0.00001 -0.00003 -0.00004 -0.00870 D124 -3.13976 0.00000 0.00000 0.00001 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001642 0.000006 NO RMS Displacement 0.000274 0.000004 NO Predicted change in Energy=-1.046646D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992516 7.925860 6.674323 2 9 0 -2.012806 10.810310 2.836187 3 9 0 2.405662 9.478118 -0.005493 4 8 0 1.073072 8.394240 4.464313 5 7 0 1.118442 11.165033 5.087151 6 7 0 2.145453 10.901615 5.926420 7 7 0 2.710428 12.537583 4.470724 8 7 0 -0.510268 7.358278 6.485256 9 7 0 3.788395 4.284932 11.982262 10 6 0 3.071165 11.749232 5.517856 11 6 0 1.475826 12.135561 4.227859 12 6 0 -0.105455 10.395054 5.143027 13 6 0 -0.065196 9.168659 4.190140 14 6 0 -1.364656 8.317139 4.369752 15 6 0 -1.370900 7.101479 3.431731 16 6 0 -1.497936 7.857670 5.798178 17 6 0 -2.208707 7.235792 8.038865 18 6 0 -0.890096 7.008101 7.764476 19 6 0 2.997684 4.747545 11.271119 20 6 0 0.110604 6.431361 8.681437 21 6 0 -0.107653 6.401927 10.064109 22 6 0 0.833274 5.847624 10.916924 23 6 0 2.018003 5.319536 10.391296 24 6 0 2.251916 5.351775 9.012377 25 6 0 1.301652 5.904885 8.168277 26 6 0 0.058943 9.653594 2.748340 27 6 0 1.184371 9.329519 1.992872 28 6 0 1.307908 9.805480 0.697693 29 6 0 0.345582 10.605443 0.104155 30 6 0 -0.782848 10.935116 0.846554 31 6 0 -0.904615 10.458241 2.140348 32 1 0 4.038825 11.805124 5.995904 33 1 0 0.814044 12.513170 3.461738 34 1 0 0.913004 7.954329 5.318201 35 1 0 -2.220389 8.953358 4.133315 36 1 0 -2.757033 7.021988 8.944118 37 1 0 -1.010793 6.829997 10.485002 38 1 0 0.658929 5.830223 11.986555 39 1 0 3.171052 4.943273 8.608235 40 1 0 1.476820 5.926501 7.099177 41 1 0 1.959453 8.711255 2.425225 42 1 0 0.477212 10.960494 -0.910664 43 1 0 -1.567654 11.557739 0.433998 44 1 0 -0.945145 11.045635 4.896432 45 1 0 -0.213916 10.059614 6.174836 46 1 0 -0.489718 6.482488 3.612746 47 1 0 -2.265758 6.497518 3.598557 48 1 0 -1.363022 7.423600 2.388058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900119 0.000000 3 F 8.727529 5.419662 0.000000 4 O 4.651078 4.243916 4.788502 0.000000 5 N 5.469125 3.872645 5.517033 2.840295 0.000000 6 N 5.984413 5.181602 6.105870 3.094299 1.352225 7 N 7.658159 5.288111 5.430445 4.455139 2.190501 8 N 2.553321 5.243077 7.424702 2.768465 4.370215 9 N 9.349402 12.644571 13.137253 8.987712 10.099851 10 C 7.261116 5.824061 6.009013 4.044539 2.083248 11 C 6.608543 3.982912 5.084081 3.770358 1.344631 12 C 4.095962 3.021909 5.801184 2.419263 1.447036 13 C 4.035457 2.884682 4.878959 1.403762 2.488200 14 C 2.848521 2.997969 5.891175 2.440779 3.845898 15 C 3.718016 3.810793 5.632525 2.951348 5.044770 16 C 1.733796 4.213854 7.179591 2.945706 4.276639 17 C 1.718291 6.315332 9.541076 4.988938 5.934768 18 C 2.539859 6.324974 8.794056 4.082461 5.336888 19 C 8.192357 11.533005 12.242990 7.958337 9.108082 20 C 3.986400 7.605985 9.487506 4.750092 6.028455 21 C 4.704833 8.677921 10.824814 6.059797 6.997185 22 C 6.079095 9.900846 11.616889 6.941106 7.895721 23 C 6.761221 10.172301 11.204344 6.743577 7.944369 24 C 6.292573 9.280559 9.918282 5.597424 7.105359 25 C 4.975551 7.967434 8.988734 4.468611 6.098857 26 C 5.264011 2.374416 3.622358 2.357751 2.979433 27 C 6.429045 3.622963 2.346721 2.644835 3.598336 28 C 7.599126 4.075534 1.344136 4.029165 4.599090 29 C 7.841567 3.614963 2.350918 4.942635 5.073530 30 C 6.921065 2.342437 3.607690 4.794650 4.653002 31 C 5.597251 1.355076 4.064875 3.684041 3.643620 32 H 8.059075 6.898964 6.640704 4.772378 3.124770 33 H 6.771559 3.358888 4.875088 4.247097 2.133565 34 H 4.134364 4.783031 5.735127 0.973791 3.225555 35 H 2.847570 2.274622 6.229402 3.356942 4.116929 36 H 2.454467 7.225793 10.619865 6.051564 6.860052 37 H 4.432766 8.680512 11.346154 6.560339 7.243132 38 H 6.778241 10.754937 12.655727 7.958004 8.733448 39 H 7.115154 9.726821 9.764577 5.786432 7.437845 40 H 4.914560 7.362212 7.997066 3.632528 5.623068 41 H 6.572189 4.511514 2.587581 2.245896 3.716743 42 H 8.875811 4.501292 2.595321 5.985907 6.035462 43 H 7.359513 2.554862 4.506131 5.764078 5.387130 44 H 4.133475 2.332357 6.141164 3.360033 2.075818 45 H 3.538786 3.866022 6.737714 2.712139 2.044550 46 H 4.209581 4.653266 5.518032 2.611949 5.165877 47 H 3.468238 4.386955 6.610243 3.936353 5.954362 48 H 4.612980 3.477477 4.914581 3.344777 5.238425 6 7 8 9 10 6 N 0.000000 7 N 2.261557 0.000000 8 N 4.463227 6.423116 0.000000 9 N 9.118825 11.211220 7.625027 0.000000 10 C 1.319971 1.359453 5.748305 9.900442 0.000000 11 C 2.203664 1.320927 5.644719 11.274357 2.087690 12 C 2.436574 3.601613 3.344767 9.963473 3.473501 13 C 3.302238 4.374067 2.956878 9.970864 4.273049 14 C 4.628563 5.867593 2.474824 10.038075 5.724850 15 C 5.747107 6.876624 3.182867 10.376070 6.759102 16 C 4.749351 6.432266 1.302673 8.885530 6.008288 17 C 6.071194 8.064645 2.305081 7.760360 7.389430 18 C 5.268060 7.374804 1.379600 6.862481 6.573980 19 C 8.195406 10.344688 6.482757 1.159723 9.062509 20 C 5.631509 7.859715 2.463304 5.387834 6.859513 21 C 6.514918 8.767771 3.726245 4.831166 7.704997 22 C 7.222864 9.478014 4.871023 3.508517 8.305846 23 C 7.149194 9.361241 5.079939 2.595354 8.136373 24 C 6.350999 8.513088 4.247594 3.509864 7.335551 25 C 5.541230 7.723291 2.868442 4.832663 6.656748 26 C 4.001409 4.279529 4.422332 11.313561 4.597325 27 C 4.343727 4.331313 5.190290 11.489853 4.673383 28 C 5.407641 4.864896 6.541441 12.805107 5.488280 29 C 6.101314 5.328469 7.210757 13.888530 6.168080 30 C 5.863541 5.282564 6.683041 13.752280 6.110423 31 C 4.881992 4.777327 5.351963 12.529859 5.374109 32 H 2.099050 2.151118 6.380294 9.615222 1.080750 33 H 3.231783 2.148237 6.121142 12.212698 3.147351 34 H 3.251977 4.995514 1.934683 8.132777 4.370219 35 H 5.106027 6.105200 3.316688 10.931864 6.142834 36 H 6.942073 8.962486 3.347692 7.717799 8.249485 37 H 6.878999 9.088210 4.065412 5.634834 8.095295 38 H 8.040771 10.280323 5.828058 3.490201 9.093823 39 H 6.614063 8.660526 4.887884 3.492647 7.475393 40 H 5.155015 7.220592 2.524956 5.646472 6.240730 41 H 4.134082 4.403273 4.941044 10.689917 4.475441 42 H 7.037912 6.036042 8.285572 14.891427 6.976859 43 H 6.662159 5.962989 7.441187 14.660948 6.884833 44 H 3.260892 3.971190 4.038574 10.877614 4.124556 45 H 2.517400 4.194772 2.735215 9.115462 3.752092 46 H 5.641445 6.902263 3.003123 9.652995 6.636862 47 H 6.653856 7.874356 3.486500 10.575198 7.729616 48 H 6.076676 6.861728 4.185510 11.333009 6.940371 11 12 13 14 15 11 C 0.000000 12 C 2.523359 0.000000 13 C 3.343453 1.553596 0.000000 14 C 4.761178 2.549759 1.563951 0.000000 15 C 5.837777 3.921418 2.559937 1.535497 0.000000 16 C 5.441463 2.967583 2.521354 1.506412 2.487576 17 C 7.218537 4.773938 4.810748 3.917157 4.684617 18 C 6.663039 4.354206 4.257270 3.669188 4.360340 19 C 10.320191 8.892545 8.892005 8.910718 9.278013 20 C 7.364515 5.317696 5.262647 4.931853 5.495754 21 C 8.333294 6.337359 6.493083 6.137899 6.787754 22 C 9.202968 7.409334 7.555538 7.334499 7.903078 23 C 9.205439 7.603571 7.590113 7.529078 7.943269 24 C 8.337486 6.779656 6.572030 6.589912 6.879670 25 C 7.374181 5.594077 5.324102 5.230388 5.568593 26 C 3.218181 2.512233 1.526224 2.538055 3.004125 27 C 3.599164 3.566860 2.532840 3.629326 3.682918 28 C 4.233148 4.701721 3.806329 4.779307 4.686427 29 C 4.541327 5.063391 4.350674 5.133865 5.128044 30 C 4.239800 4.382945 3.849021 4.427779 4.661086 31 C 3.582960 3.107850 2.563064 3.125092 3.626699 32 H 3.131156 4.459905 5.201415 6.633854 7.613434 33 H 1.080502 2.856330 3.534033 4.814343 5.836204 34 H 4.357558 2.650488 1.924576 2.493777 3.082586 35 H 4.878254 2.751537 2.166666 1.092225 2.154833 36 H 8.143022 5.732079 5.869794 4.953883 5.684548 37 H 8.572288 6.485828 6.781503 6.303419 7.067673 38 H 10.031050 8.261710 8.511968 8.264099 8.883766 39 H 8.590140 7.243279 6.917135 7.065435 7.216881 40 H 6.840825 5.128166 4.620811 4.608568 4.789597 41 H 3.899905 3.805978 2.724582 3.871203 3.833495 42 H 5.364926 6.107896 5.433514 6.185676 6.096220 43 H 4.897962 5.066045 4.698264 5.102240 5.374325 44 H 2.737888 1.090479 2.190023 2.810350 4.228827 45 H 3.309910 1.090373 2.180582 2.760208 4.196879 46 H 6.016558 4.218720 2.780129 2.168991 1.091970 47 H 6.795808 4.716258 3.511045 2.172038 1.092416 48 H 5.800561 4.242744 2.824373 2.173828 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431585 0.000000 18 C 2.226559 1.365968 0.000000 19 C 7.735410 6.614027 5.702762 0.000000 20 C 3.596517 2.537560 1.474736 4.228112 0.000000 21 C 4.717016 3.035025 2.503593 3.719808 1.400102 22 C 5.972971 4.411790 3.775532 2.453630 2.420828 23 C 6.316699 5.202985 4.267139 1.435631 2.792481 24 C 5.538228 4.939069 3.764693 2.454217 2.420794 25 C 4.155529 3.756419 2.486745 3.720698 1.399681 26 C 3.866617 6.243209 5.749863 10.263688 6.751821 27 C 4.882772 7.242285 6.557729 10.505639 7.368120 28 C 6.138540 8.535964 7.911761 11.842102 8.749764 29 C 6.585645 8.991027 8.552677 12.886028 9.541904 30 C 5.873722 8.212637 7.955538 12.698426 9.081159 31 C 4.527110 6.846703 6.598068 11.454736 7.748050 32 H 6.802736 8.005257 7.101657 8.872502 7.177767 33 H 5.698937 7.611690 7.191900 11.227629 8.045401 34 H 2.460153 4.202783 3.182888 7.075775 3.778178 35 H 2.119962 4.266554 4.328861 9.791088 5.699071 36 H 3.490075 1.079748 2.208438 6.610960 2.939588 37 H 4.822835 2.753771 2.729020 4.585028 2.160854 38 H 6.859928 5.077718 4.648960 2.674662 3.403797 39 H 6.179772 5.875512 4.633398 2.675690 3.403838 40 H 3.777722 4.022483 2.686033 4.594352 2.150576 41 H 4.904993 7.145873 6.287150 9.748782 6.910596 42 H 7.650966 10.058907 9.630627 13.905011 10.613945 43 H 6.516886 8.770643 8.654143 13.589123 9.854773 44 H 3.358846 5.097683 4.952816 9.790224 6.060725 45 H 2.576652 3.927819 3.506552 8.031473 4.421830 46 H 2.771957 4.807590 4.203979 8.592013 5.104373 47 H 2.697758 4.501626 4.416789 9.467547 5.611340 48 H 3.440282 5.716824 5.413148 10.251137 6.539322 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788642 2.426049 1.398991 0.000000 25 C 2.413995 2.788857 2.407823 1.386159 0.000000 26 C 8.007595 9.044930 9.002042 7.909041 6.706180 27 C 8.682453 9.585696 9.343898 8.138522 7.062400 28 C 10.065671 10.969165 10.704853 9.479483 8.427591 29 C 10.820151 11.823311 11.686021 10.516252 9.382930 30 C 10.294126 11.397666 11.422855 10.347181 9.124472 31 C 8.937272 10.065106 10.150180 9.124937 7.869980 32 H 7.933354 8.365633 8.091109 7.344240 6.857415 33 H 9.043679 10.000484 10.060649 9.174020 8.127650 34 H 5.096601 5.982497 5.822324 4.713057 3.531883 35 H 6.793216 8.061501 8.386356 7.535128 6.162700 36 H 2.942460 4.261619 5.271967 5.280515 4.280510 37 H 1.084462 2.133588 3.385835 3.872859 3.401537 38 H 2.147158 1.083886 2.157020 3.407676 3.872714 39 H 3.872616 3.407801 2.156480 1.083982 2.147771 40 H 3.395204 3.872411 3.391067 2.142759 1.083571 41 H 8.243693 9.032033 8.658261 7.400149 6.425811 42 H 11.898245 12.890309 12.725122 11.535772 10.424300 43 H 11.020574 12.176273 12.284947 11.255740 10.000337 44 H 6.997879 8.150363 8.471245 7.718953 6.494642 45 H 5.340077 6.428443 6.725202 6.024593 4.851033 46 H 6.463169 7.450127 7.320510 6.160445 4.929046 47 H 6.816885 7.974012 8.116623 7.143637 5.827518 48 H 7.844842 8.947010 8.939253 7.825716 6.543540 26 27 28 29 30 26 C 0.000000 27 C 1.393680 0.000000 28 C 2.405854 1.385384 0.000000 29 C 2.824871 2.428745 1.385027 0.000000 30 C 2.442888 2.786026 2.381071 1.390394 0.000000 31 C 1.394832 2.378997 2.720773 2.393897 1.384247 32 H 5.569130 5.504615 6.287091 7.056344 7.107830 33 H 3.042414 3.525669 3.900696 3.890018 3.446666 34 H 3.197047 3.608684 4.993175 5.876789 5.635302 35 H 2.757506 4.039231 4.997848 5.054476 4.098376 36 H 7.296762 8.317402 9.605992 10.030569 9.207634 37 H 8.304997 9.120451 10.489103 11.129049 10.478723 38 H 10.016125 10.601644 11.985918 12.809853 12.338488 39 H 8.136997 8.182242 9.470430 10.600134 10.572569 40 H 5.901812 6.143322 7.486922 8.491321 8.323919 41 H 2.145774 1.081634 2.146208 3.402925 3.867555 42 H 3.907844 3.404508 2.147306 1.083164 2.162454 43 H 3.409951 3.868940 3.377692 2.162438 1.083412 44 H 2.749595 3.988804 4.923783 4.982536 4.054635 45 H 3.461239 4.469571 5.690309 6.120795 5.429620 46 H 3.332288 3.678608 4.771925 5.477837 5.250109 47 H 4.010976 4.743611 5.668220 5.992077 5.428151 48 H 2.669207 3.205918 3.957847 4.273133 3.878606 31 32 33 34 35 31 C 0.000000 32 H 6.412254 0.000000 33 H 2.987071 4.162035 0.000000 34 H 4.435321 5.005862 4.923340 0.000000 35 H 2.822739 7.125978 4.725575 3.495735 0.000000 36 H 7.844143 8.817825 8.541789 5.242681 5.211718 37 H 9.099928 8.390622 9.217089 5.626807 6.805565 38 H 10.991407 9.111040 10.833206 7.003094 8.928484 39 H 9.426532 7.393396 9.452262 4.998957 8.073000 40 H 7.127264 6.506864 7.553439 2.757145 5.623838 41 H 3.366898 5.161934 4.103764 3.168170 4.521865 42 H 3.386794 7.816595 4.652113 6.930057 6.061960 43 H 2.135450 7.901177 3.968947 6.556956 4.570975 44 H 2.818275 5.160002 2.703101 3.631361 2.566363 45 H 4.112549 4.600503 3.799676 2.536927 3.068801 46 H 4.259896 7.383604 6.171850 2.653775 3.061276 47 H 4.434683 8.582874 6.759584 3.896666 2.513797 48 H 3.079050 7.835449 5.638806 3.748027 2.474098 36 37 38 39 40 36 H 0.000000 37 H 2.336779 0.000000 38 H 4.727105 2.458085 0.000000 39 H 6.290951 4.956795 4.302382 0.000000 40 H 4.746515 4.297480 4.956277 2.472735 0.000000 41 H 8.221607 8.793264 10.070290 7.341340 5.462015 42 H 11.094543 12.212140 13.881316 11.578996 9.513035 43 H 9.716471 11.121345 13.085247 11.533632 9.241444 44 H 5.988024 7.000573 8.946699 8.243749 6.076474 45 H 4.833584 5.444536 7.240559 6.599727 4.560221 46 H 5.818531 6.900738 8.477353 6.381641 4.041237 47 H 5.393649 7.007754 8.908288 7.554566 5.156287 48 H 6.714647 8.126312 9.937720 8.087055 5.700935 41 42 43 44 45 41 H 0.000000 42 H 4.287688 0.000000 43 H 4.950550 2.519185 0.000000 44 H 4.471341 5.979357 4.534654 0.000000 45 H 4.538853 7.175900 6.085573 1.772357 0.000000 46 H 3.517961 6.438068 6.084781 4.762098 4.408651 47 H 4.912204 6.911954 6.008962 4.910588 4.851371 48 H 3.563464 5.174711 4.577263 4.425574 4.754861 46 47 48 46 H 0.000000 47 H 1.776160 0.000000 48 H 1.774320 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321050 0.0729834 0.0655303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5256365293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4831832214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000037 0.000042 -0.000048 Rot= 1.000000 -0.000002 -0.000002 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 8.88D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3633 725. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3140 1519. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 6 cycles NFock= 6 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 -0.000000008 0.000007746 0.000003690 2 9 0.000002172 -0.000001625 0.000001193 3 9 0.000001239 -0.000000846 -0.000002715 4 8 0.000004545 -0.000003745 0.000004822 5 7 0.000000830 0.000001438 -0.000005933 6 7 0.000001477 0.000003261 0.000010402 7 7 0.000003117 0.000000045 -0.000001943 8 7 -0.000006371 0.000003183 -0.000002960 9 7 -0.000002911 -0.000001072 -0.000004537 10 6 -0.000002342 -0.000007788 -0.000005794 11 6 -0.000000443 -0.000001789 0.000004055 12 6 0.000003125 -0.000006281 -0.000002330 13 6 -0.000003852 0.000007159 -0.000003086 14 6 0.000002046 0.000001222 0.000001879 15 6 -0.000002519 0.000002700 0.000000345 16 6 0.000001211 -0.000006740 0.000001345 17 6 -0.000001644 -0.000002521 -0.000002803 18 6 0.000001849 0.000001561 0.000003413 19 6 0.000003700 -0.000005488 0.000002275 20 6 -0.000000155 0.000000471 -0.000000225 21 6 0.000001103 -0.000002321 -0.000000504 22 6 -0.000000951 -0.000000055 -0.000003123 23 6 -0.000000595 -0.000001039 -0.000001584 24 6 -0.000003175 -0.000000315 -0.000002072 25 6 0.000001878 -0.000001327 -0.000000253 26 6 -0.000000417 0.000002605 0.000001577 27 6 0.000003036 -0.000001456 -0.000002555 28 6 -0.000006179 0.000001278 0.000004667 29 6 0.000000791 0.000001318 -0.000002522 30 6 0.000001646 0.000000560 0.000000538 31 6 -0.000002171 0.000004674 0.000003309 32 1 0.000001761 -0.000001677 -0.000000979 33 1 0.000001839 0.000001595 0.000000230 34 1 0.000003898 -0.000001596 0.000000471 35 1 -0.000002788 0.000002860 0.000000764 36 1 0.000000343 0.000000588 0.000000412 37 1 0.000000650 -0.000000381 0.000001483 38 1 0.000000269 -0.000001271 0.000000174 39 1 -0.000000207 -0.000002339 -0.000001929 40 1 -0.000000243 -0.000000945 -0.000000836 41 1 -0.000001718 0.000000814 -0.000000947 42 1 -0.000001174 0.000000981 0.000000946 43 1 -0.000000731 0.000002032 0.000001132 44 1 0.000001166 0.000001627 0.000000696 45 1 0.000002085 0.000000598 0.000001016 46 1 -0.000002102 0.000001259 -0.000000265 47 1 -0.000001844 0.000000941 0.000000051 48 1 -0.000001234 0.000000106 -0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010402 RMS 0.000002760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011249 RMS 0.000001815 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= -7.01D-09 DEPred=-1.05D-08 R= 6.70D-01 Trust test= 6.70D-01 RLast= 1.18D-03 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00295 0.00336 0.00700 0.00891 Eigenvalues --- 0.00991 0.01109 0.01304 0.01548 0.01633 Eigenvalues --- 0.01797 0.01871 0.02037 0.02103 0.02109 Eigenvalues --- 0.02155 0.02163 0.02191 0.02192 0.02197 Eigenvalues --- 0.02204 0.02217 0.02221 0.02226 0.02243 Eigenvalues --- 0.02252 0.02263 0.02275 0.02277 0.02384 Eigenvalues --- 0.02422 0.02459 0.02538 0.02621 0.03012 Eigenvalues --- 0.04164 0.04543 0.04784 0.05095 0.05409 Eigenvalues --- 0.05557 0.05618 0.05910 0.06138 0.06523 Eigenvalues --- 0.06907 0.08328 0.08441 0.09445 0.12665 Eigenvalues --- 0.15615 0.15679 0.15900 0.15967 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16006 0.16026 0.16170 0.16848 0.17708 Eigenvalues --- 0.18682 0.19222 0.20557 0.22018 0.22265 Eigenvalues --- 0.22492 0.22894 0.23318 0.23409 0.23749 Eigenvalues --- 0.24040 0.24583 0.24659 0.24967 0.24984 Eigenvalues --- 0.25006 0.25138 0.25352 0.25664 0.25923 Eigenvalues --- 0.27259 0.28027 0.28897 0.29726 0.30132 Eigenvalues --- 0.31048 0.32798 0.34212 0.34513 0.34585 Eigenvalues --- 0.34606 0.34643 0.34832 0.35066 0.35292 Eigenvalues --- 0.35398 0.35503 0.35552 0.35564 0.35575 Eigenvalues --- 0.35608 0.35815 0.35892 0.36055 0.36458 Eigenvalues --- 0.38655 0.39501 0.40134 0.42009 0.42589 Eigenvalues --- 0.43105 0.43606 0.45548 0.45842 0.46646 Eigenvalues --- 0.46803 0.46911 0.47015 0.47140 0.47646 Eigenvalues --- 0.47815 0.48226 0.49418 0.50396 0.52239 Eigenvalues --- 0.52990 0.53464 0.54056 0.56091 0.59692 Eigenvalues --- 0.64196 0.66893 1.28079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.02148648D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.79628 0.30924 -0.04320 -0.06851 0.00618 Iteration 1 RMS(Cart)= 0.00017414 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 3.27640 0.00000 0.00000 0.00001 0.00001 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56072 0.00000 0.00000 -0.00001 -0.00001 2.56072 R4 2.54005 0.00000 0.00000 0.00001 0.00001 2.54006 R5 2.65273 0.00001 0.00000 0.00001 0.00001 2.65274 R6 1.84020 0.00000 0.00000 -0.00001 -0.00001 1.84019 R7 2.55534 0.00000 0.00000 0.00001 0.00001 2.55534 R8 2.54098 0.00000 0.00000 0.00000 -0.00001 2.54098 R9 2.73450 0.00000 0.00000 -0.00001 0.00000 2.73450 R10 2.49438 0.00000 0.00000 -0.00001 -0.00001 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 -0.00001 0.00000 2.49619 R13 2.46169 -0.00001 0.00000 -0.00002 -0.00001 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 -0.00001 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04186 R18 2.93587 0.00000 0.00000 -0.00002 -0.00002 2.93585 R19 2.06071 0.00000 0.00000 0.00001 0.00001 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00001 0.00000 0.00001 2.95545 R22 2.88414 0.00000 0.00000 -0.00002 -0.00001 2.88413 R23 2.90167 0.00000 0.00000 -0.00001 -0.00001 2.90166 R24 2.84671 0.00000 0.00000 -0.00001 -0.00001 2.84670 R25 2.06401 0.00000 0.00000 0.00001 0.00001 2.06401 R26 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06352 R27 2.06437 0.00000 0.00000 0.00001 0.00001 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58130 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 -0.00001 0.00000 2.78684 R32 2.71295 0.00000 0.00000 0.00001 0.00001 2.71296 R33 2.64581 0.00000 0.00000 -0.00001 -0.00001 2.64580 R34 2.64501 0.00000 0.00000 0.00000 0.00000 2.64501 R35 2.61841 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 -0.00001 -0.00001 2.64476 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63367 0.00000 0.00000 0.00001 0.00001 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 -0.00001 -0.00001 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86209 0.00001 0.00002 0.00001 0.00003 1.86212 A3 1.91280 0.00000 -0.00001 0.00001 0.00001 1.91281 A4 2.11152 0.00000 0.00001 -0.00002 -0.00001 2.11151 A5 2.25692 0.00000 0.00000 0.00000 0.00000 2.25692 A6 1.78794 0.00000 0.00001 -0.00002 -0.00001 1.78793 A7 1.78558 0.00000 0.00001 -0.00001 -0.00001 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00943 0.00000 -0.00001 0.00002 0.00001 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15113 0.00000 0.00001 -0.00002 -0.00002 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14429 0.00000 -0.00001 0.00001 0.00001 2.14430 A14 2.20987 0.00000 0.00001 -0.00001 -0.00001 2.20986 A15 1.95459 0.00000 0.00000 -0.00001 -0.00001 1.95458 A16 1.90191 0.00000 0.00000 -0.00001 -0.00002 1.90189 A17 1.85915 0.00000 0.00001 -0.00002 -0.00001 1.85914 A18 1.93072 0.00000 0.00000 0.00000 -0.00001 1.93072 A19 1.91785 0.00000 0.00000 0.00002 0.00002 1.91788 A20 1.89751 0.00000 0.00000 0.00002 0.00002 1.89752 A21 1.91421 0.00000 0.00000 0.00001 0.00001 1.91422 A22 1.92937 0.00000 0.00001 -0.00001 0.00000 1.92937 A23 1.86904 0.00000 0.00001 -0.00001 0.00000 1.86904 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 -0.00001 0.00000 -0.00001 1.90784 A26 1.92738 0.00000 -0.00001 0.00001 0.00000 1.92737 A27 1.94365 0.00000 0.00000 0.00000 0.00000 1.94365 A28 1.92674 0.00000 0.00000 0.00001 0.00001 1.92676 A29 1.88490 0.00000 0.00000 0.00000 -0.00001 1.88489 A30 1.91498 0.00000 0.00001 -0.00001 0.00000 1.91498 A31 1.90259 0.00000 0.00000 -0.00001 -0.00001 1.90258 A32 1.88979 0.00000 -0.00001 0.00001 0.00000 1.88979 A33 1.92222 0.00000 0.00001 0.00000 0.00000 1.92223 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92858 0.00000 -0.00001 0.00001 0.00001 1.92859 A36 1.89897 0.00000 0.00000 -0.00001 -0.00001 1.89897 A37 1.89625 0.00000 0.00000 -0.00001 0.00000 1.89625 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14533 0.00000 0.00000 -0.00001 -0.00001 2.14532 A41 2.15314 0.00000 0.00000 0.00001 0.00001 2.15315 A42 1.92598 0.00000 0.00000 -0.00001 0.00000 1.92598 A43 2.11025 0.00000 0.00000 0.00001 0.00000 2.11025 A44 2.24673 0.00000 0.00000 0.00000 0.00000 2.24673 A45 1.99295 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08172 0.00000 0.00000 -0.00001 -0.00001 2.08171 A47 2.20847 0.00000 0.00000 0.00001 0.00001 2.20848 A48 2.11353 0.00000 0.00000 0.00001 0.00001 2.11354 A49 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09995 0.00000 0.00000 0.00001 0.00001 2.09996 A53 2.07667 0.00000 0.00000 -0.00001 -0.00001 2.07666 A54 2.08821 0.00000 0.00000 0.00001 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09189 0.00000 0.00000 0.00001 0.00000 2.09190 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09789 0.00000 0.00000 -0.00001 -0.00001 2.09788 A60 2.08838 0.00000 0.00000 0.00001 0.00000 2.08839 A61 2.09506 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.09888 0.00001 0.00000 0.00001 0.00001 2.09889 A67 2.13991 -0.00001 0.00000 -0.00001 -0.00002 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09312 0.00000 0.00000 -0.00001 -0.00001 2.09311 A70 2.08851 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.06945 0.00000 0.00000 0.00000 0.00000 2.06945 A73 2.07593 0.00000 0.00000 -0.00001 -0.00001 2.07592 A74 2.13781 0.00000 0.00000 0.00001 0.00001 2.13781 A75 2.06239 0.00000 0.00000 -0.00001 -0.00001 2.06238 A76 2.10179 0.00000 0.00000 0.00001 0.00001 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 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0.00086 D123 -0.00870 0.00000 0.00001 -0.00001 0.00001 -0.00870 D124 -3.13975 0.00000 0.00000 -0.00001 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000948 0.000006 NO RMS Displacement 0.000174 0.000004 NO Predicted change in Energy=-3.902889D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992427 7.926127 6.674422 2 9 0 -2.012813 10.810188 2.836242 3 9 0 2.405718 9.478243 -0.005453 4 8 0 1.073159 8.394270 4.464365 5 7 0 1.118401 11.165158 5.087030 6 7 0 2.145487 10.901888 5.926261 7 7 0 2.710290 12.537668 4.470274 8 7 0 -0.510260 7.358220 6.485308 9 7 0 3.788253 4.284624 11.982278 10 6 0 3.071148 11.749442 5.517459 11 6 0 1.475669 12.135600 4.227595 12 6 0 -0.105418 10.395070 5.143045 13 6 0 -0.065130 9.168669 4.190184 14 6 0 -1.364580 8.317129 4.369800 15 6 0 -1.370801 7.101464 3.431795 16 6 0 -1.497883 7.857678 5.798227 17 6 0 -2.208692 7.235938 8.038941 18 6 0 -0.890101 7.008126 7.764548 19 6 0 2.997572 4.747299 11.271146 20 6 0 0.110562 6.431314 8.681500 21 6 0 -0.107745 6.401749 10.064159 22 6 0 0.833158 5.847384 10.916959 23 6 0 2.017913 5.319359 10.391335 24 6 0 2.251874 5.351727 9.012428 25 6 0 1.301636 5.904901 8.168341 26 6 0 0.059000 9.653599 2.748390 27 6 0 1.184446 9.329580 1.992919 28 6 0 1.307949 9.805548 0.697743 29 6 0 0.345585 10.605466 0.104204 30 6 0 -0.782861 10.935076 0.846607 31 6 0 -0.904602 10.458195 2.140403 32 1 0 4.038854 11.805428 5.995402 33 1 0 0.813808 12.513097 3.461485 34 1 0 0.913135 7.954376 5.318264 35 1 0 -2.220319 8.953336 4.133337 36 1 0 -2.757025 7.022215 8.944209 37 1 0 -1.010907 6.829765 10.485064 38 1 0 0.658770 5.829884 11.986581 39 1 0 3.171032 4.943274 8.608284 40 1 0 1.476848 5.926621 7.099250 41 1 0 1.959564 8.711361 2.425268 42 1 0 0.477190 10.960521 -0.910615 43 1 0 -1.567705 11.557651 0.434050 44 1 0 -0.945182 11.045577 4.896492 45 1 0 -0.213747 10.059663 6.174879 46 1 0 -0.489644 6.482456 3.612857 47 1 0 -2.265680 6.497518 3.598583 48 1 0 -1.362866 7.423566 2.388114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899905 0.000000 3 F 8.727529 5.419661 0.000000 4 O 4.651075 4.243897 4.788527 0.000000 5 N 5.469007 3.872538 5.516906 2.840348 0.000000 6 N 5.984401 5.181514 6.105712 3.094378 1.352230 7 N 7.658039 5.287906 5.430008 4.455107 2.190498 8 N 2.553319 5.243037 7.424784 2.768542 4.370411 9 N 9.349412 12.644577 13.137382 8.987767 10.100214 10 C 7.261077 5.823898 6.008636 4.044521 2.083238 11 C 6.608365 3.982723 5.083821 3.770361 1.344628 12 C 4.095804 3.021890 5.801156 2.419266 1.447034 13 C 4.035395 2.884651 4.878965 1.403770 2.488181 14 C 2.848517 2.997891 5.891195 2.440792 3.845892 15 C 3.718114 3.810708 5.632570 2.951354 5.044754 16 C 1.733801 4.213766 7.179626 2.945738 4.276701 17 C 1.718289 6.315197 9.541121 4.988975 5.934821 18 C 2.539857 6.324899 8.794135 4.082522 5.337049 19 C 8.192369 11.533004 12.243113 7.958394 9.108430 20 C 3.986399 7.605939 9.487607 4.750160 6.028701 21 C 4.704831 8.677926 10.824944 6.059898 6.997522 22 C 6.079095 9.900857 11.617021 6.941196 7.896085 23 C 6.761227 10.172285 11.204460 6.743635 7.944693 24 C 6.292575 9.280497 9.918366 5.597438 7.105596 25 C 4.975553 7.967352 8.988809 4.468624 6.099046 26 C 5.263942 2.374410 3.622360 2.357753 2.979325 27 C 6.429029 3.622962 2.346721 2.644850 3.598225 28 C 7.599088 4.075529 1.344139 4.029178 4.598946 29 C 7.841488 3.614966 2.350915 4.942646 5.073366 30 C 6.920938 2.342440 3.607687 4.794651 4.652840 31 C 5.597116 1.355073 4.064877 3.684036 3.643480 32 H 8.059092 6.898802 6.640270 4.772360 3.124762 33 H 6.771313 3.358663 4.874852 4.247089 2.133567 34 H 4.134413 4.783019 5.735150 0.973786 3.225636 35 H 2.847528 2.274514 6.229393 3.356953 4.116884 36 H 2.454467 7.225639 10.619908 6.051599 6.860083 37 H 4.432768 8.680557 11.346309 6.560475 7.243505 38 H 6.778238 10.754975 12.655878 7.958111 8.733855 39 H 7.115157 9.726736 9.764636 5.786407 7.438035 40 H 4.914562 7.362078 7.997101 3.632475 5.623147 41 H 6.572223 4.511513 2.587580 2.245925 3.716672 42 H 8.875729 4.501294 2.595320 5.985919 6.035293 43 H 7.359350 2.554867 4.506128 5.764077 5.386969 44 H 4.133184 2.332354 6.141184 3.360039 2.075808 45 H 3.538725 3.866061 6.737667 2.712106 2.044543 46 H 4.209666 4.653218 5.518155 2.611983 5.165917 47 H 3.468410 4.386825 6.610277 3.936381 5.954355 48 H 4.613076 3.477421 4.914579 3.344742 5.238353 6 7 8 9 10 6 N 0.000000 7 N 2.261565 0.000000 8 N 4.463531 6.423316 0.000000 9 N 9.119332 11.211822 7.625017 0.000000 10 C 1.319967 1.359455 5.748569 9.901092 0.000000 11 C 2.203671 1.320925 5.644868 11.274794 2.087684 12 C 2.436569 3.601605 3.344850 9.963601 3.473483 13 C 3.302248 4.373964 2.956934 9.970917 4.272972 14 C 4.628620 5.867505 2.474822 10.038058 5.724822 15 C 5.747162 6.876486 3.182829 10.375991 6.759039 16 C 4.749501 6.432300 1.302665 8.885518 6.008386 17 C 6.071366 8.064745 2.305081 7.760380 7.389607 18 C 5.268347 7.375018 1.379601 6.862486 6.574266 19 C 8.195902 10.345252 6.482749 1.159721 9.063130 20 C 5.631900 7.860062 2.463297 5.387840 6.859935 21 C 6.515406 8.768260 3.726262 4.831169 7.705560 22 C 7.223385 9.478570 4.871029 3.508520 8.306473 23 C 7.149671 9.361749 5.079927 2.595357 8.136949 24 C 6.351381 8.513464 4.247556 3.509869 7.335991 25 C 5.541561 7.723575 2.868398 4.832667 6.657102 26 C 4.001315 4.279262 4.422372 11.313616 4.597102 27 C 4.343608 4.330971 5.190361 11.489939 4.673088 28 C 5.407480 4.864466 6.541499 12.805204 5.487920 29 C 6.101136 5.328020 7.210795 13.888616 6.167715 30 C 5.863379 5.282175 6.683050 13.752337 6.110110 31 C 4.881867 4.777023 5.351967 12.529899 5.373864 32 H 2.099048 2.151110 6.380604 9.616027 1.080749 33 H 3.231792 2.148232 6.121227 12.213067 3.147345 34 H 3.252105 4.995541 1.934799 8.132802 4.370266 35 H 5.106045 6.105069 3.316695 10.931866 6.142770 36 H 6.942226 8.962581 3.347693 7.717832 8.249660 37 H 6.879513 9.088739 4.065460 5.634831 8.095894 38 H 8.041334 10.280953 5.828074 3.490202 9.094519 39 H 6.614384 8.660845 4.887832 3.492652 7.475767 40 H 5.155217 7.220723 2.524875 5.646478 6.240921 41 H 4.133997 4.402984 4.941148 10.690021 4.475177 42 H 7.037721 6.035569 8.285608 14.891522 6.976471 43 H 6.661997 5.962615 7.441178 14.660995 6.884533 44 H 3.260876 3.971206 4.038576 10.877696 4.124553 45 H 2.517368 4.194781 2.735339 9.115534 3.752079 46 H 5.641555 6.902199 3.003060 9.652880 6.636859 47 H 6.653943 7.874233 3.486473 10.575129 7.729588 48 H 6.076656 6.861489 4.185476 11.332915 6.940208 11 12 13 14 15 11 C 0.000000 12 C 2.523356 0.000000 13 C 3.343372 1.553585 0.000000 14 C 4.761087 2.549752 1.563955 0.000000 15 C 5.837654 3.921404 2.559935 1.535491 0.000000 16 C 5.441462 2.967588 2.521365 1.506409 2.487571 17 C 7.218556 4.773897 4.810742 3.917154 4.684650 18 C 6.663173 4.354238 4.257299 3.669187 4.360336 19 C 10.320600 8.892665 8.892057 8.910704 9.277942 20 C 7.364758 5.317770 5.262689 4.931846 5.495721 21 C 8.333650 6.337506 6.493169 6.137918 6.787722 22 C 9.203372 7.409484 7.555617 7.334506 7.903027 23 C 9.205805 7.603679 7.590160 7.529062 7.943204 24 C 8.337748 6.779695 6.572031 6.589867 6.879595 25 C 7.374373 5.594090 5.324093 5.230342 5.568533 26 C 3.217970 2.512207 1.526216 2.538051 3.004124 27 C 3.598935 3.566834 2.532845 3.629347 3.682954 28 C 4.232863 4.701686 3.806325 4.779310 4.686450 29 C 4.541008 5.063357 4.350667 5.133854 5.128047 30 C 4.239492 4.382912 3.849005 4.427746 4.661057 31 C 3.582701 3.107819 2.563044 3.125053 3.626662 32 H 3.131146 4.459890 5.201346 6.633846 7.613391 33 H 1.080503 2.856336 3.533940 4.814204 5.836023 34 H 4.357595 2.650498 1.924597 2.493825 3.082627 35 H 4.878115 2.751529 2.166666 1.092228 2.154826 36 H 8.143024 5.732017 5.869780 4.953880 5.684594 37 H 8.572681 6.486022 6.781628 6.303475 7.067670 38 H 10.031513 8.261894 8.512070 8.264121 8.883718 39 H 8.590357 7.243279 6.917103 7.065368 7.216791 40 H 6.840893 5.128093 4.620739 4.608485 4.789529 41 H 3.899737 3.805961 2.724600 3.871248 3.833561 42 H 5.364603 6.107860 5.433506 6.185662 6.096221 43 H 4.897666 5.066015 4.698246 5.102192 5.374276 44 H 2.737899 1.090483 2.190011 2.810290 4.228772 45 H 3.309918 1.090374 2.180590 2.760281 4.196931 46 H 6.016510 4.218727 2.780155 2.168987 1.091967 47 H 6.795683 4.716249 3.511049 2.172036 1.092419 48 H 5.800364 4.242718 2.824351 2.173830 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431586 0.000000 18 C 2.226556 1.365969 0.000000 19 C 7.735400 6.614050 5.702769 0.000000 20 C 3.596509 2.537566 1.474734 4.228120 0.000000 21 C 4.717032 3.035021 2.503595 3.719814 1.400099 22 C 5.972976 4.411793 3.775532 2.453635 2.420825 23 C 6.316686 5.203001 4.267141 1.435636 2.792484 24 C 5.538190 4.939086 3.764687 2.454222 2.420793 25 C 4.155489 3.756435 2.486738 3.720704 1.399678 26 C 3.866616 6.243192 5.749883 10.263740 6.751857 27 C 4.882802 7.242314 6.557788 10.505723 7.368194 28 C 6.138553 8.535974 7.911809 11.842194 8.749833 29 C 6.585636 8.991001 8.552697 12.886106 9.541949 30 C 5.873685 8.212569 7.955522 12.698475 9.081169 31 C 4.527068 6.846630 6.598044 11.454770 7.748050 32 H 6.802872 8.005506 7.102012 8.873270 7.178280 33 H 5.698877 7.611637 7.191965 11.227967 8.045570 34 H 2.460228 4.202861 3.182978 7.075805 3.778253 35 H 2.119962 4.266537 4.328858 9.791090 5.699069 36 H 3.490077 1.079748 2.208440 6.610996 2.939599 37 H 4.822882 2.753758 2.729032 4.585029 2.160856 38 H 6.859944 5.077714 4.648959 2.674665 3.403794 39 H 6.179719 5.875533 4.633390 2.675692 3.403835 40 H 3.777653 4.022503 2.686023 4.594357 2.150573 41 H 4.905055 7.145947 6.287249 9.748888 6.910706 42 H 7.650954 10.058878 9.630646 13.905098 10.613991 43 H 6.516830 8.770544 8.654104 13.589161 9.854763 44 H 3.358765 5.097528 4.952755 9.790293 6.060719 45 H 2.576744 3.927843 3.506619 8.031545 4.421905 46 H 2.771935 4.807607 4.203955 8.591906 5.104313 47 H 2.697774 4.501699 4.416809 9.467487 5.611324 48 H 3.440284 5.716859 5.413145 10.251053 6.539286 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407703 1.399549 0.000000 24 C 2.788635 2.426040 1.398989 0.000000 25 C 2.413988 2.788849 2.407823 1.386158 0.000000 26 C 8.007672 9.045005 9.002088 7.909043 6.706173 27 C 8.682561 9.585801 9.343978 8.138564 7.062436 28 C 10.065773 10.969269 10.704937 9.479531 8.427629 29 C 10.820233 11.823398 11.686088 10.516280 9.382945 30 C 10.294178 11.397724 11.422891 10.347175 9.124450 31 C 8.937317 10.065154 10.150202 9.124915 7.869944 32 H 7.934029 8.366391 8.091818 7.344794 6.857860 33 H 9.043956 10.000810 10.060942 9.174215 8.127775 34 H 5.096701 5.982574 5.822362 4.713051 3.531886 35 H 6.793248 8.061525 8.386354 7.535093 6.162661 36 H 2.942440 4.261618 5.271995 5.280555 4.280549 37 H 1.084463 2.133584 3.385832 3.872853 3.401534 38 H 2.147157 1.083886 2.157016 3.407668 3.872707 39 H 3.872609 3.407793 2.156477 1.083982 2.147770 40 H 3.395197 3.872404 3.391068 2.142760 1.083571 41 H 8.243830 9.032163 8.658366 7.400220 6.425884 42 H 11.898328 12.890399 12.725196 11.535807 10.424320 43 H 11.020608 12.176316 12.284969 11.255720 10.000298 44 H 6.997944 8.150443 8.471293 7.718940 6.494594 45 H 5.340231 6.428579 6.725272 6.024586 4.851013 46 H 6.463100 7.450036 7.320410 6.160344 4.928965 47 H 6.816856 7.973963 8.116570 7.143588 5.827489 48 H 7.844814 8.946958 8.939178 7.825624 6.543466 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405850 1.385381 0.000000 29 C 2.824872 2.428748 1.385027 0.000000 30 C 2.442886 2.786027 2.381067 1.390394 0.000000 31 C 1.394830 2.379001 2.720771 2.393901 1.384249 32 H 5.568905 5.504301 6.286697 7.055945 7.107499 33 H 3.042199 3.525455 3.900419 3.889682 3.446316 34 H 3.197055 3.608700 4.993189 5.876803 5.635308 35 H 2.757488 4.039230 4.997824 5.054435 4.098314 36 H 7.296736 8.317425 9.605996 10.030531 9.207549 37 H 8.305111 9.120591 10.489235 11.129162 10.478809 38 H 10.016222 10.601768 11.986043 12.809963 12.338570 39 H 8.136969 8.182252 9.470451 10.600138 10.572539 40 H 5.901749 6.143309 7.486915 8.491290 8.323848 41 H 2.145778 1.081632 2.146204 3.402925 3.867554 42 H 3.907844 3.404510 2.147309 1.083163 2.162453 43 H 3.409949 3.868942 3.377689 2.162437 1.083413 44 H 2.749605 3.988821 4.923796 4.982550 4.054643 45 H 3.461230 4.469536 5.690269 6.120772 5.429616 46 H 3.332336 3.678708 4.772020 5.477907 5.250137 47 H 4.010961 4.743639 5.668224 5.992047 5.428080 48 H 2.669184 3.205911 3.957833 4.273117 3.878576 31 32 33 34 35 31 C 0.000000 32 H 6.412005 0.000000 33 H 2.986773 4.162025 0.000000 34 H 4.435321 5.005921 4.923356 0.000000 35 H 2.822676 7.125936 4.725379 3.495784 0.000000 36 H 7.844055 8.818082 8.541715 5.242755 5.211696 37 H 9.100010 8.391328 9.217403 5.626945 6.805635 38 H 10.991479 9.111879 10.833588 7.003187 8.928525 39 H 9.426485 7.393878 9.452421 4.998906 8.072943 40 H 7.127175 6.507129 7.553451 2.757077 5.623761 41 H 3.366901 5.161643 4.103620 3.168196 4.521888 42 H 3.386796 7.816162 4.651780 6.930071 6.061914 43 H 2.135451 7.900857 3.968608 6.556959 4.570895 44 H 2.818278 5.160000 2.703129 3.631358 2.566291 45 H 4.112555 4.600492 3.799700 2.536905 3.068906 46 H 4.259907 7.383621 6.171753 2.653818 3.061272 47 H 4.434612 8.582879 6.759381 3.896742 2.513775 48 H 3.079016 7.835293 5.638560 3.748028 2.474111 36 37 38 39 40 36 H 0.000000 37 H 2.336708 0.000000 38 H 4.727086 2.458075 0.000000 39 H 6.291002 4.956790 4.302375 0.000000 40 H 4.746565 4.297479 4.956270 2.472734 0.000000 41 H 8.221680 8.793430 10.070437 7.341377 5.462042 42 H 11.094501 12.212251 13.881429 11.579010 9.513012 43 H 9.716351 11.121413 13.085316 11.533591 9.241357 44 H 5.987840 7.000681 8.946814 8.243708 6.076354 45 H 4.833584 5.444759 7.240732 6.599669 4.560110 46 H 5.818563 6.900694 8.477262 6.381530 4.041161 47 H 5.393741 7.007744 8.908235 7.554509 5.156269 48 H 6.714696 8.126320 9.937676 8.086939 5.700844 41 42 43 44 45 41 H 0.000000 42 H 4.287688 0.000000 43 H 4.950550 2.519183 0.000000 44 H 4.471361 5.979370 4.534660 0.000000 45 H 4.538809 7.175874 6.085581 1.772371 0.000000 46 H 3.518097 6.438139 6.084787 4.762070 4.408684 47 H 4.912276 6.911917 6.008859 4.910512 4.851454 48 H 3.563472 5.174695 4.577224 4.425537 4.754900 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774317 1.771405 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321132 0.0729816 0.0655294 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5300549919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4876009566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000250 0.000035 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2800 2681. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 5 cycles NFock= 5 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 -0.000002501 0.000000335 0.000000005 2 9 0.000000767 0.000001253 0.000000617 3 9 -0.000000338 -0.000000624 -0.000001043 4 8 0.000003730 0.000000362 0.000001883 5 7 -0.000001701 0.000001918 0.000002373 6 7 0.000003312 -0.000002504 -0.000002693 7 7 0.000003622 -0.000002417 0.000000202 8 7 -0.000000265 0.000000698 -0.000002213 9 7 0.000000918 -0.000002723 -0.000001410 10 6 0.000002425 0.000002604 0.000001457 11 6 0.000000791 -0.000003436 -0.000001394 12 6 0.000001305 0.000002089 -0.000000375 13 6 -0.000003129 -0.000000722 0.000001453 14 6 0.000000642 0.000003296 -0.000000305 15 6 -0.000004894 -0.000000434 -0.000001471 16 6 -0.000001827 0.000004705 0.000003368 17 6 0.000001717 0.000003615 0.000000176 18 6 -0.000000365 -0.000002389 0.000000852 19 6 -0.000003086 -0.000002654 -0.000003074 20 6 -0.000001130 0.000000540 -0.000001593 21 6 -0.000000299 -0.000001316 0.000002411 22 6 -0.000002145 0.000000159 0.000000266 23 6 0.000002454 -0.000002256 -0.000000534 24 6 -0.000000915 -0.000001285 -0.000003047 25 6 0.000003580 -0.000002145 -0.000001717 26 6 0.000000348 0.000000516 -0.000002046 27 6 -0.000000495 -0.000000639 0.000000035 28 6 -0.000001960 0.000001661 0.000000394 29 6 -0.000000925 0.000000721 -0.000000308 30 6 -0.000000298 0.000001502 0.000001428 31 6 -0.000000795 0.000002874 -0.000001228 32 1 0.000002188 -0.000002305 -0.000000370 33 1 0.000002111 0.000001028 0.000001303 34 1 -0.000000310 -0.000002309 0.000001376 35 1 -0.000000530 0.000000632 0.000002282 36 1 0.000000095 0.000001102 0.000000236 37 1 0.000001326 -0.000000723 0.000000735 38 1 0.000000147 -0.000001140 -0.000000216 39 1 -0.000000251 -0.000002242 -0.000002087 40 1 -0.000000242 -0.000001569 0.000000075 41 1 -0.000001128 -0.000000121 -0.000000185 42 1 -0.000000719 0.000001056 0.000000547 43 1 -0.000000249 0.000002027 0.000001383 44 1 0.000001069 -0.000001011 0.000002649 45 1 0.000000118 -0.000000594 -0.000000268 46 1 -0.000000346 0.000000300 0.000000018 47 1 -0.000000358 0.000002161 0.000000027 48 1 -0.000001464 0.000000402 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004894 RMS 0.000001734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004906 RMS 0.000001024 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= -3.38D-09 DEPred=-3.90D-09 R= 8.67D-01 Trust test= 8.67D-01 RLast= 7.40D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00226 0.00295 0.00327 0.00650 0.00865 Eigenvalues --- 0.00925 0.01107 0.01339 0.01519 0.01632 Eigenvalues --- 0.01797 0.01870 0.02024 0.02104 0.02110 Eigenvalues --- 0.02156 0.02163 0.02191 0.02192 0.02200 Eigenvalues --- 0.02213 0.02218 0.02221 0.02232 0.02243 Eigenvalues --- 0.02253 0.02268 0.02276 0.02284 0.02393 Eigenvalues --- 0.02431 0.02462 0.02543 0.02742 0.03068 Eigenvalues --- 0.04392 0.04703 0.04916 0.05142 0.05530 Eigenvalues --- 0.05577 0.05638 0.05906 0.06210 0.06551 Eigenvalues --- 0.06945 0.08332 0.08438 0.09526 0.12677 Eigenvalues --- 0.15535 0.15692 0.15885 0.15961 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16015 0.16031 0.16210 0.16825 0.17765 Eigenvalues --- 0.18795 0.19379 0.20556 0.22021 0.22224 Eigenvalues --- 0.22550 0.22936 0.23241 0.23426 0.23875 Eigenvalues --- 0.24063 0.24454 0.24696 0.24984 0.25006 Eigenvalues --- 0.25025 0.25190 0.25445 0.25901 0.26116 Eigenvalues --- 0.27462 0.28058 0.29153 0.29798 0.30562 Eigenvalues --- 0.31088 0.32843 0.34488 0.34523 0.34592 Eigenvalues --- 0.34635 0.34694 0.34831 0.35065 0.35344 Eigenvalues --- 0.35434 0.35504 0.35559 0.35580 0.35603 Eigenvalues --- 0.35610 0.35814 0.35924 0.36065 0.36470 Eigenvalues --- 0.39235 0.39969 0.40269 0.42063 0.42580 Eigenvalues --- 0.43074 0.43658 0.44994 0.45849 0.46602 Eigenvalues --- 0.46807 0.46994 0.47099 0.47617 0.47779 Eigenvalues --- 0.47815 0.48236 0.50084 0.50831 0.52224 Eigenvalues --- 0.53000 0.53454 0.54104 0.56019 0.59736 Eigenvalues --- 0.63947 0.67159 1.28233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.27323903D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.83946 0.14192 0.03592 0.00103 -0.01833 Iteration 1 RMS(Cart)= 0.00005079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00001 0.00000 2.54006 R5 2.65274 0.00000 0.00000 0.00001 0.00001 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55534 0.00000 0.00000 0.00001 0.00001 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00001 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 -0.00001 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04186 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 -0.00001 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88413 0.00000 0.00000 0.00000 0.00001 2.88414 R23 2.90166 0.00000 0.00000 0.00001 0.00001 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78684 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71296 0.00000 0.00000 0.00000 0.00000 2.71296 R33 2.64580 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64501 0.00000 0.00000 0.00001 0.00001 2.64501 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64476 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 -0.00001 -0.00001 1.56308 A2 1.86212 0.00000 0.00000 0.00001 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D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-7.449990D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992417 7.926207 6.674447 2 9 0 -2.012817 10.810175 2.836215 3 9 0 2.405707 9.478202 -0.005473 4 8 0 1.073175 8.394311 4.464399 5 7 0 1.118387 11.165192 5.087039 6 7 0 2.145456 10.901929 5.926298 7 7 0 2.710318 12.537658 4.470283 8 7 0 -0.510262 7.358245 6.485313 9 7 0 3.788249 4.284556 11.982237 10 6 0 3.071130 11.749478 5.517517 11 6 0 1.475698 12.135593 4.227579 12 6 0 -0.105435 10.395101 5.143029 13 6 0 -0.065128 9.168690 4.190185 14 6 0 -1.364576 8.317144 4.369807 15 6 0 -1.370789 7.101452 3.431831 16 6 0 -1.497879 7.857730 5.798245 17 6 0 -2.208676 7.236015 8.038963 18 6 0 -0.890095 7.008157 7.764556 19 6 0 2.997563 4.747238 11.271116 20 6 0 0.110567 6.431320 8.681497 21 6 0 -0.107765 6.401682 10.064153 22 6 0 0.833134 5.847298 10.916943 23 6 0 2.017911 5.319323 10.391315 24 6 0 2.251897 5.351760 9.012413 25 6 0 1.301665 5.904954 8.168336 26 6 0 0.059001 9.653598 2.748379 27 6 0 1.184447 9.329572 1.992910 28 6 0 1.307940 9.805519 0.697725 29 6 0 0.345571 10.605421 0.104174 30 6 0 -0.782872 10.935041 0.846577 31 6 0 -0.904605 10.458181 2.140381 32 1 0 4.038824 11.805468 5.995486 33 1 0 0.813868 12.513083 3.461440 34 1 0 0.913145 7.954407 5.318294 35 1 0 -2.220322 8.953337 4.133335 36 1 0 -2.757007 7.022311 8.944236 37 1 0 -1.010943 6.829653 10.485068 38 1 0 0.658723 5.829743 11.986562 39 1 0 3.171070 4.943343 8.608266 40 1 0 1.476898 5.926723 7.099250 41 1 0 1.959568 8.711363 2.425266 42 1 0 0.477168 10.960458 -0.910652 43 1 0 -1.567723 11.557604 0.434013 44 1 0 -0.945200 11.045600 4.896459 45 1 0 -0.213787 10.059699 6.174862 46 1 0 -0.489624 6.482458 3.612906 47 1 0 -2.265659 6.497499 3.598639 48 1 0 -1.362862 7.423518 2.388139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899889 0.000000 3 F 8.727529 5.419658 0.000000 4 O 4.651072 4.243905 4.788551 0.000000 5 N 5.468967 3.872555 5.516956 2.840336 0.000000 6 N 5.984345 5.181531 6.105787 3.094363 1.352233 7 N 7.658003 5.287946 5.430050 4.455065 2.190501 8 N 2.553321 5.243034 7.424782 2.768536 4.370413 9 N 9.349422 12.644595 13.137373 8.987748 10.100251 10 C 7.261025 5.823932 6.008735 4.044506 2.083244 11 C 6.608340 3.982758 5.083834 3.770319 1.344627 12 C 4.095772 3.021884 5.801173 2.419260 1.447036 13 C 4.035387 2.884650 4.878971 1.403776 2.488187 14 C 2.848520 2.997887 5.891193 2.440805 3.845894 15 C 3.718126 3.810720 5.632576 2.951379 5.044769 16 C 1.733801 4.213753 7.179627 2.945739 4.276677 17 C 1.718290 6.315185 9.541115 4.988957 5.934782 18 C 2.539865 6.324902 8.794133 4.082509 5.337044 19 C 8.192379 11.533025 12.243111 7.958380 9.108471 20 C 3.986408 7.605949 9.487603 4.750144 6.028713 21 C 4.704838 8.677967 10.824965 6.059903 6.997581 22 C 6.079101 9.900896 11.617040 6.941197 7.896147 23 C 6.761238 10.172304 11.204457 6.743620 7.944727 24 C 6.292591 9.280491 9.918339 5.597405 7.105590 25 C 4.975571 7.967339 8.988780 4.468585 6.099023 26 C 5.263938 2.374409 3.622360 2.357769 2.979353 27 C 6.429029 3.622961 2.346721 2.644873 3.598264 28 C 7.599085 4.075524 1.344142 4.029200 4.598990 29 C 7.841482 3.614964 2.350916 4.942669 5.073414 30 C 6.920928 2.342438 3.607687 4.794670 4.652878 31 C 5.597107 1.355071 4.064876 3.684051 3.643508 32 H 8.059032 6.898837 6.640387 4.772347 3.124769 33 H 6.771311 3.358712 4.874826 4.247052 2.133568 34 H 4.134412 4.783030 5.735171 0.973787 3.225638 35 H 2.847522 2.274516 6.229394 3.356967 4.116895 36 H 2.454463 7.225625 10.619901 6.051579 6.860037 37 H 4.432776 8.680625 11.346354 6.560499 7.243594 38 H 6.778240 10.755030 12.655911 7.958122 8.733941 39 H 7.115175 9.726715 9.764590 5.786361 7.438007 40 H 4.914588 7.362044 7.997048 3.632413 5.623085 41 H 6.572227 4.511512 2.587580 2.245948 3.716706 42 H 8.875722 4.501292 2.595321 5.985943 6.035344 43 H 7.359335 2.554865 4.506130 5.764093 5.387005 44 H 4.133153 2.332345 6.141192 3.360036 2.075816 45 H 3.538666 3.866043 6.737687 2.712097 2.044544 46 H 4.209682 4.653225 5.518160 2.612004 5.165924 47 H 3.468426 4.386844 6.610285 3.936400 5.954365 48 H 4.613089 3.477450 4.914591 3.344782 5.238395 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463521 6.423301 0.000000 9 N 9.119363 11.211828 7.625021 0.000000 10 C 1.319967 1.359454 5.748558 9.901107 0.000000 11 C 2.203668 1.320927 5.644861 11.274813 2.087685 12 C 2.436574 3.601611 3.344862 9.963649 3.473491 13 C 3.302255 4.373957 2.956935 9.970926 4.272984 14 C 4.628617 5.867503 2.474813 10.038051 5.724826 15 C 5.747170 6.876493 3.182798 10.375935 6.759059 16 C 4.749466 6.432273 1.302664 8.885521 6.008357 17 C 6.071304 8.064701 2.305077 7.760388 7.389545 18 C 5.268322 7.374998 1.379601 6.862488 6.574238 19 C 8.195937 10.345264 6.482755 1.159721 9.063149 20 C 5.631895 7.860051 2.463300 5.387840 6.859920 21 C 6.515448 8.768305 3.726273 4.831169 7.705594 22 C 7.223435 9.478616 4.871039 3.508522 8.306512 23 C 7.149695 9.361753 5.079933 2.595356 8.136957 24 C 6.351363 8.513415 4.247558 3.509865 7.335955 25 C 5.541522 7.723514 2.868397 4.832663 6.657049 26 C 4.001349 4.279280 4.422372 11.313621 4.597147 27 C 4.343661 4.330990 5.190361 11.489936 4.673155 28 C 5.407543 4.864508 6.541496 12.805201 5.488006 29 C 6.101200 5.328084 7.210792 13.888620 6.167806 30 C 5.863427 5.282235 6.683047 13.752347 6.110182 31 C 4.881900 4.777063 5.351966 12.529911 5.373915 32 H 2.099050 2.151110 6.380587 9.616033 1.080750 33 H 3.231791 2.148230 6.121231 12.213091 3.147345 34 H 3.252098 4.995513 1.934794 8.132784 4.370257 35 H 5.106049 6.105088 3.316688 10.931867 6.142786 36 H 6.942155 8.962531 3.347689 7.717844 8.249587 37 H 6.879583 9.088825 4.065481 5.634827 8.095959 38 H 8.041407 10.281032 5.828086 3.490209 9.094586 39 H 6.614346 8.660764 4.887831 3.492649 7.475706 40 H 5.155139 7.220614 2.524873 5.646469 6.240827 41 H 4.134049 4.402983 4.941150 10.690014 4.475235 42 H 7.037791 6.035642 8.285605 14.891525 6.976572 43 H 6.662042 5.962685 7.441173 14.661008 6.884605 44 H 3.260884 3.971231 4.038590 10.877753 4.124568 45 H 2.517372 4.194790 2.735348 9.115600 3.752084 46 H 5.641556 6.902187 3.003024 9.652807 6.636868 47 H 6.653941 7.874238 3.486429 10.575047 7.729598 48 H 6.076693 6.861526 4.185454 11.332862 6.940261 11 12 13 14 15 11 C 0.000000 12 C 2.523359 0.000000 13 C 3.343361 1.553584 0.000000 14 C 4.761086 2.549748 1.563956 0.000000 15 C 5.837661 3.921408 2.559946 1.535495 0.000000 16 C 5.441440 2.967568 2.521359 1.506408 2.487574 17 C 7.218527 4.773875 4.810730 3.917148 4.684638 18 C 6.663166 4.354249 4.257300 3.669182 4.360308 19 C 10.320624 8.892716 8.892069 8.910698 9.277889 20 C 7.364761 5.317798 5.262694 4.931840 5.495680 21 C 8.333708 6.337575 6.493200 6.137926 6.787680 22 C 9.203431 7.409555 7.555647 7.334511 7.902980 23 C 9.205824 7.603725 7.590171 7.529057 7.943154 24 C 8.337717 6.779708 6.572020 6.589854 6.879548 25 C 7.374328 5.594089 5.324075 5.230327 5.568492 26 C 3.217975 2.512213 1.526219 2.538052 3.004139 27 C 3.598935 3.566847 2.532851 3.629348 3.682966 28 C 4.232878 4.701697 3.806329 4.779308 4.686459 29 C 4.541044 5.063368 4.350673 5.133852 5.128059 30 C 4.239533 4.382916 3.849009 4.427744 4.661071 31 C 3.582729 3.107820 2.563046 3.125052 3.626679 32 H 3.131148 4.459898 5.201358 6.633849 7.613409 33 H 1.080503 2.856345 3.533931 4.814213 5.836039 34 H 4.357573 2.650511 1.924611 2.493835 3.082633 35 H 4.878134 2.751529 2.166672 1.092228 2.154830 36 H 8.142991 5.731992 5.869767 4.953873 5.684583 37 H 8.572780 6.486119 6.781682 6.303499 7.067639 38 H 10.031600 8.261983 8.512110 8.264130 8.883670 39 H 8.590295 7.243274 6.917078 7.065348 7.216744 40 H 6.840802 5.128059 4.620699 4.608465 4.789497 41 H 3.899720 3.805975 2.724606 3.871251 3.833570 42 H 5.364646 6.107872 5.433512 6.185659 6.096230 43 H 4.897716 5.066017 4.698247 5.102188 5.374289 44 H 2.737925 1.090482 2.190010 2.810286 4.228778 45 H 3.309926 1.090374 2.180583 2.760260 4.196916 46 H 6.016499 4.218727 2.780160 2.168989 1.091968 47 H 6.795692 4.716250 3.511057 2.172040 1.092418 48 H 5.800398 4.242740 2.824377 2.173840 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226557 1.365970 0.000000 19 C 7.735404 6.614056 5.702771 0.000000 20 C 3.596511 2.537572 1.474736 4.228120 0.000000 21 C 4.717039 3.035017 2.503597 3.719813 1.400101 22 C 5.972983 4.411792 3.775534 2.453635 2.420827 23 C 6.316691 5.203009 4.267144 1.435635 2.792485 24 C 5.538193 4.939102 3.764693 2.454221 2.420795 25 C 4.155491 3.756454 2.486746 3.720702 1.399682 26 C 3.866613 6.243183 5.749884 10.263749 6.751861 27 C 4.882803 7.242307 6.557788 10.505726 7.368194 28 C 6.138550 8.535965 7.911807 11.842197 8.749831 29 C 6.585632 8.990993 8.552697 12.886115 9.541951 30 C 5.873678 8.212559 7.955523 12.698489 9.081174 31 C 4.527062 6.846621 6.598046 11.454785 7.748057 32 H 6.802839 8.005432 7.101974 8.873280 7.178254 33 H 5.698872 7.611631 7.191975 11.227997 8.045587 34 H 2.460230 4.202843 3.182964 7.075791 3.778236 35 H 2.119954 4.266528 4.328856 9.791093 5.699070 36 H 3.490070 1.079748 2.208440 6.611005 2.939606 37 H 4.822899 2.753747 2.729039 4.585024 2.160861 38 H 6.859951 5.077707 4.648960 2.674668 3.403795 39 H 6.179721 5.875552 4.633397 2.675693 3.403838 40 H 3.777658 4.022532 2.686036 4.594352 2.150578 41 H 4.905060 7.145943 6.287250 9.748886 6.910704 42 H 7.650949 10.058869 9.630645 13.905106 10.613991 43 H 6.516819 8.770531 8.654103 13.589176 9.854767 44 H 3.358748 5.097513 4.952773 9.790352 6.060754 45 H 2.576703 3.927804 3.506626 8.031613 4.421941 46 H 2.771941 4.807595 4.203920 8.591836 5.104260 47 H 2.697773 4.501680 4.416765 9.467408 5.611263 48 H 3.440290 5.716850 5.413123 10.251003 6.539252 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407703 1.399550 0.000000 24 C 2.788637 2.426042 1.398990 0.000000 25 C 2.413991 2.788851 2.407823 1.386157 0.000000 26 C 8.007703 9.045033 9.002096 7.909028 6.706152 27 C 8.682586 9.585824 9.343980 8.138542 7.062410 28 C 10.065798 10.969292 10.704938 9.479508 8.427602 29 C 10.820264 11.823427 11.686096 10.516262 9.382921 30 C 10.294213 11.397758 11.422903 10.347161 9.124430 31 C 8.937354 10.065188 10.150216 9.124904 7.869926 32 H 7.934050 8.366419 8.091816 7.344747 6.857797 33 H 9.044028 10.000879 10.060968 9.174191 8.127741 34 H 5.096704 5.982573 5.822347 4.713019 3.531847 35 H 6.793264 8.061539 8.386358 7.535085 6.162651 36 H 2.942426 4.261611 5.272005 5.280578 4.280575 37 H 1.084463 2.133578 3.385829 3.872855 3.401539 38 H 2.147155 1.083887 2.157019 3.407672 3.872710 39 H 3.872611 3.407796 2.156479 1.083983 2.147769 40 H 3.395201 3.872405 3.391065 2.142755 1.083570 41 H 8.243851 9.032182 8.658365 7.400196 6.425856 42 H 11.898358 12.890427 12.725202 11.535787 10.424295 43 H 11.020644 12.176351 12.284982 11.255707 10.000279 44 H 6.998023 8.150524 8.471347 7.718959 6.494599 45 H 5.340310 6.428662 6.725334 6.024615 4.851024 46 H 6.463043 7.449972 7.320345 6.160284 4.928912 47 H 6.816784 7.973885 8.116496 7.143527 5.827438 48 H 7.844782 8.946920 8.939133 7.825579 6.543426 26 27 28 29 30 26 C 0.000000 27 C 1.393684 0.000000 28 C 2.405849 1.385381 0.000000 29 C 2.824874 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381065 1.390394 0.000000 31 C 1.394831 2.379001 2.720768 2.393901 1.384249 32 H 5.568952 5.504375 6.286795 7.056046 7.107578 33 H 3.042192 3.525429 3.900400 3.889693 3.446346 34 H 3.197072 3.608720 4.993209 5.876824 5.635326 35 H 2.757495 4.039235 4.997825 5.054435 4.098315 36 H 7.296726 8.317418 9.605987 10.030522 9.207538 37 H 8.305166 9.120640 10.489284 11.129219 10.478871 38 H 10.016264 10.601804 11.986080 12.810008 12.338619 39 H 8.136937 8.182213 9.470410 10.600101 10.572508 40 H 5.901703 6.143258 7.486864 8.491243 8.323805 41 H 2.145778 1.081631 2.146205 3.402927 3.867555 42 H 3.907846 3.404512 2.147310 1.083162 2.162452 43 H 3.409951 3.868944 3.377689 2.162438 1.083413 44 H 2.749607 3.988827 4.923799 4.982554 4.054642 45 H 3.461230 4.469549 5.690280 6.120780 5.429614 46 H 3.332345 3.678717 4.772028 5.477917 5.250149 47 H 4.010978 4.743651 5.668237 5.992064 5.428101 48 H 2.669217 3.205936 3.957854 4.273142 3.878607 31 32 33 34 35 31 C 0.000000 32 H 6.412059 0.000000 33 H 2.986798 4.162024 0.000000 34 H 4.435339 5.005909 4.923341 0.000000 35 H 2.822681 7.125949 4.725414 3.495798 0.000000 36 H 7.844045 8.817995 8.541708 5.242735 5.211686 37 H 9.100072 8.391378 9.217519 5.626965 6.805670 38 H 10.991529 9.111934 10.833688 7.003194 8.928545 39 H 9.426457 7.393807 9.452364 4.998865 8.072928 40 H 7.127135 6.507027 7.553371 2.757014 5.623743 41 H 3.366901 5.161711 4.103579 3.168216 4.521894 42 H 3.386796 7.816276 4.651795 6.930092 6.061913 43 H 2.135450 7.900935 3.968655 6.556976 4.570893 44 H 2.818275 5.160014 2.703166 3.631372 2.566293 45 H 4.112548 4.600498 3.799714 2.536915 3.068885 46 H 4.259920 7.383628 6.171748 2.653817 3.061275 47 H 4.434635 8.582884 6.759405 3.896740 2.513781 48 H 3.079052 7.835346 5.638598 3.748047 2.474125 36 37 38 39 40 36 H 0.000000 37 H 2.336668 0.000000 38 H 4.727068 2.458066 0.000000 39 H 6.291031 4.956792 4.302381 0.000000 40 H 4.746603 4.297487 4.956272 2.472728 0.000000 41 H 8.221676 8.793473 10.070467 7.341335 5.461989 42 H 11.094490 12.212307 13.881474 11.578971 9.512964 43 H 9.716336 11.121476 13.085367 11.533560 9.241316 44 H 5.987821 7.000791 8.946915 8.243709 6.076327 45 H 4.833542 5.444862 7.240832 6.599682 4.560088 46 H 5.818552 6.900647 8.477196 6.381472 4.041120 47 H 5.393724 7.007677 8.908150 7.554454 5.156238 48 H 6.714687 8.126302 9.937638 8.086890 5.700807 41 42 43 44 45 41 H 0.000000 42 H 4.287690 0.000000 43 H 4.950551 2.519184 0.000000 44 H 4.471368 5.979374 4.534656 0.000000 45 H 4.538827 7.175883 6.085574 1.772366 0.000000 46 H 3.518103 6.438148 6.084798 4.762072 4.408669 47 H 4.912285 6.911932 6.008880 4.910516 4.851430 48 H 3.563490 5.174714 4.577252 4.425561 4.754902 46 47 48 46 H 0.000000 47 H 1.776155 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321126 0.0729814 0.0655295 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5280383812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4855844153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000113 0.000012 0.000000 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1110 588. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1365 733. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000114 0.000001249 0.000001148 2 9 -0.000000101 0.000001874 0.000001152 3 9 -0.000001483 -0.000000064 -0.000000147 4 8 0.000000608 0.000001439 -0.000001865 5 7 0.000001550 -0.000001576 0.000000664 6 7 -0.000000194 0.000000304 0.000002237 7 7 0.000001031 -0.000000076 0.000001448 8 7 0.000000639 0.000000134 -0.000000652 9 7 0.000000610 -0.000003373 -0.000001221 10 6 0.000002456 -0.000002603 -0.000003246 11 6 0.000001801 -0.000000579 -0.000001545 12 6 0.000002171 0.000002485 0.000000510 13 6 -0.000000707 -0.000001767 0.000002051 14 6 0.000000595 0.000002713 -0.000000369 15 6 -0.000002982 0.000000385 -0.000000505 16 6 -0.000001983 0.000000969 0.000000872 17 6 0.000001082 0.000001266 0.000001124 18 6 -0.000000694 -0.000000308 0.000000787 19 6 -0.000001826 -0.000001708 -0.000002778 20 6 -0.000000624 0.000000125 -0.000001330 21 6 0.000000060 -0.000000847 0.000000957 22 6 -0.000001072 -0.000000643 0.000000044 23 6 0.000001458 -0.000002515 -0.000000588 24 6 -0.000000675 -0.000001551 -0.000002000 25 6 0.000000651 -0.000001084 -0.000001212 26 6 0.000001038 0.000000013 -0.000000636 27 6 -0.000001426 -0.000000077 0.000000606 28 6 -0.000000217 0.000000601 -0.000001481 29 6 -0.000000766 0.000000728 0.000000762 30 6 -0.000000546 0.000001485 0.000001258 31 6 0.000000003 0.000001647 -0.000000821 32 1 0.000001671 -0.000002353 -0.000000241 33 1 0.000001718 0.000000453 0.000000835 34 1 -0.000001781 -0.000000929 0.000000014 35 1 0.000000218 0.000001348 0.000001046 36 1 -0.000000083 0.000001071 0.000000542 37 1 0.000001007 -0.000000455 0.000000206 38 1 0.000000538 -0.000001313 -0.000000550 39 1 -0.000000678 -0.000002060 -0.000001662 40 1 -0.000000649 -0.000001152 -0.000000494 41 1 -0.000000777 -0.000000438 -0.000000022 42 1 -0.000000499 0.000001030 0.000000364 43 1 -0.000000030 0.000001900 0.000001402 44 1 0.000001528 0.000000138 0.000002209 45 1 0.000000660 -0.000000207 0.000000109 46 1 -0.000000767 0.000000684 0.000000175 47 1 -0.000000951 0.000002157 0.000000442 48 1 -0.000001470 0.000001478 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003373 RMS 0.000001275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001875 RMS 0.000000457 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= -7.37D-10 DEPred=-7.45D-10 R= 9.89D-01 Trust test= 9.89D-01 RLast= 2.50D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00216 0.00296 0.00311 0.00537 0.00803 Eigenvalues --- 0.00906 0.01106 0.01304 0.01563 0.01632 Eigenvalues --- 0.01797 0.01866 0.02063 0.02102 0.02115 Eigenvalues --- 0.02156 0.02163 0.02191 0.02192 0.02201 Eigenvalues --- 0.02212 0.02218 0.02221 0.02234 0.02243 Eigenvalues --- 0.02252 0.02268 0.02276 0.02287 0.02381 Eigenvalues --- 0.02435 0.02474 0.02578 0.02925 0.03498 Eigenvalues --- 0.04397 0.04753 0.04969 0.05283 0.05525 Eigenvalues --- 0.05557 0.05631 0.05954 0.06219 0.06571 Eigenvalues --- 0.07153 0.08342 0.08463 0.09530 0.12717 Eigenvalues --- 0.15327 0.15752 0.15910 0.15982 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16010 Eigenvalues --- 0.16015 0.16036 0.16134 0.17066 0.18011 Eigenvalues --- 0.18702 0.19470 0.20557 0.22024 0.22359 Eigenvalues --- 0.22548 0.22939 0.23354 0.23430 0.24003 Eigenvalues --- 0.24151 0.24582 0.24695 0.24979 0.24991 Eigenvalues --- 0.25016 0.25342 0.25407 0.25897 0.26156 Eigenvalues --- 0.27917 0.28185 0.29044 0.30212 0.30465 Eigenvalues --- 0.31167 0.32883 0.34499 0.34532 0.34590 Eigenvalues --- 0.34686 0.34714 0.34833 0.35064 0.35366 Eigenvalues --- 0.35412 0.35505 0.35541 0.35568 0.35582 Eigenvalues --- 0.35607 0.35843 0.35908 0.36071 0.36491 Eigenvalues --- 0.39761 0.40088 0.40208 0.42038 0.42600 Eigenvalues --- 0.43113 0.43601 0.45838 0.46478 0.46756 Eigenvalues --- 0.46804 0.47020 0.47055 0.47201 0.47765 Eigenvalues --- 0.48170 0.48329 0.49324 0.50790 0.52297 Eigenvalues --- 0.53070 0.53480 0.54060 0.56157 0.59803 Eigenvalues --- 0.64152 0.67428 1.28397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.36646196D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.05875 -0.00216 -0.04242 -0.02225 0.00808 Iteration 1 RMS(Cart)= 0.00005683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65276 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 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-0.02297 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13192 0.00000 0.00000 0.00001 0.00001 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.388442D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992417 7.926279 6.674482 2 9 0 -2.012823 10.810183 2.836171 3 9 0 2.405717 9.478131 -0.005456 4 8 0 1.073161 8.394344 4.464425 5 7 0 1.118366 11.165219 5.087058 6 7 0 2.145406 10.901974 5.926361 7 7 0 2.710341 12.537632 4.470294 8 7 0 -0.510276 7.358262 6.485312 9 7 0 3.788272 4.284513 11.982179 10 6 0 3.071117 11.749471 5.517555 11 6 0 1.475722 12.135577 4.227568 12 6 0 -0.105459 10.395133 5.143029 13 6 0 -0.065145 9.168715 4.190193 14 6 0 -1.364590 8.317166 4.369816 15 6 0 -1.370792 7.101460 3.431854 16 6 0 -1.497892 7.857767 5.798259 17 6 0 -2.208665 7.236082 8.038990 18 6 0 -0.890094 7.008185 7.764564 19 6 0 2.997578 4.747203 11.271071 20 6 0 0.110573 6.431330 8.681490 21 6 0 -0.107786 6.401602 10.064141 22 6 0 0.833116 5.847206 10.916919 23 6 0 2.017924 5.319304 10.391285 24 6 0 2.251937 5.351830 9.012389 25 6 0 1.301702 5.905037 8.168323 26 6 0 0.058995 9.653598 2.748378 27 6 0 1.184443 9.329550 1.992923 28 6 0 1.307946 9.805470 0.697730 29 6 0 0.345585 10.605362 0.104153 30 6 0 -0.782861 10.935005 0.846542 31 6 0 -0.904605 10.458174 2.140356 32 1 0 4.038799 11.805460 5.995548 33 1 0 0.813920 12.513061 3.461402 34 1 0 0.913105 7.954415 5.318303 35 1 0 -2.220340 8.953350 4.133336 36 1 0 -2.756989 7.022399 8.944272 37 1 0 -1.010988 6.829510 10.485067 38 1 0 0.658682 5.829582 11.986533 39 1 0 3.171134 4.943470 8.608235 40 1 0 1.476960 5.926868 7.099244 41 1 0 1.959558 8.711347 2.425300 42 1 0 0.477191 10.960376 -0.910679 43 1 0 -1.567708 11.557562 0.433962 44 1 0 -0.945222 11.045631 4.896454 45 1 0 -0.213827 10.059730 6.174861 46 1 0 -0.489613 6.482483 3.612932 47 1 0 -2.265648 6.497493 3.598679 48 1 0 -1.362876 7.423507 2.388156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899913 0.000000 3 F 8.727523 5.419658 0.000000 4 O 4.651061 4.243912 4.788542 0.000000 5 N 5.468930 3.872582 5.516995 2.840328 0.000000 6 N 5.984286 5.181561 6.105861 3.094378 1.352235 7 N 7.657969 5.287978 5.430071 4.455023 2.190502 8 N 2.553322 5.243056 7.424750 2.768524 4.370413 9 N 9.349430 12.644625 13.137294 8.987723 10.100257 10 C 7.260973 5.823961 6.008776 4.044476 2.083246 11 C 6.608317 3.982788 5.083837 3.770276 1.344627 12 C 4.095743 3.021903 5.801189 2.419257 1.447037 13 C 4.035377 2.884656 4.878971 1.403779 2.488192 14 C 2.848527 2.997901 5.891184 2.440807 3.845896 15 C 3.718150 3.810731 5.632555 2.951382 5.044774 16 C 1.733801 4.213772 7.179613 2.945733 4.276664 17 C 1.718290 6.315210 9.541090 4.988934 5.934741 18 C 2.539869 6.324932 8.794100 4.082490 5.337030 19 C 8.192386 11.533056 12.243040 7.958357 9.108478 20 C 3.986414 7.605979 9.487555 4.750119 6.028706 21 C 4.704841 8.678036 10.824948 6.059907 6.997632 22 C 6.079105 9.900959 11.617011 6.941196 7.896196 23 C 6.761247 10.172336 11.204393 6.743598 7.944730 24 C 6.292603 9.280489 9.918242 5.597355 7.105540 25 C 4.975585 7.967333 8.988688 4.468528 6.098961 26 C 5.263938 2.374411 3.622360 2.357768 2.979377 27 C 6.429022 3.622962 2.346722 2.644866 3.598294 28 C 7.599083 4.075523 1.344143 4.029193 4.599028 29 C 7.841491 3.614963 2.350917 4.942666 5.073458 30 C 6.920944 2.342437 3.607687 4.794669 4.652917 31 C 5.597121 1.355071 4.064876 3.684054 3.643540 32 H 8.058970 6.898867 6.640442 4.772322 3.124770 33 H 6.771312 3.358747 4.874804 4.247010 2.133571 34 H 4.134383 4.783038 5.735155 0.973788 3.225658 35 H 2.847526 2.274539 6.229397 3.356971 4.116905 36 H 2.454459 7.225648 10.619876 6.051555 6.859989 37 H 4.432779 8.680729 11.346371 6.560527 7.243689 38 H 6.778240 10.755113 12.655901 7.958134 8.734018 39 H 7.115189 9.726688 9.764460 5.786293 7.437924 40 H 4.914611 7.362006 7.996925 3.632322 5.622971 41 H 6.572210 4.511512 2.587583 2.245935 3.716725 42 H 8.875732 4.501290 2.595321 5.985938 6.035389 43 H 7.359355 2.554860 4.506132 5.764093 5.387043 44 H 4.133129 2.332375 6.141218 3.360036 2.075820 45 H 3.538616 3.866060 6.737698 2.712091 2.044544 46 H 4.209711 4.653226 5.518113 2.611994 5.165913 47 H 3.468457 4.386871 6.610267 3.936395 5.954368 48 H 4.613109 3.477459 4.914585 3.344801 5.238420 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463516 6.423282 0.000000 9 N 9.119360 11.211794 7.625025 0.000000 10 C 1.319967 1.359453 5.748534 9.901074 0.000000 11 C 2.203668 1.320927 5.644850 11.274799 2.087685 12 C 2.436574 3.601612 3.344874 9.963673 3.473491 13 C 3.302273 4.373944 2.956933 9.970923 4.272977 14 C 4.628622 5.867495 2.474807 10.038045 5.724816 15 C 5.747184 6.876480 3.182772 10.375894 6.759046 16 C 4.749445 6.432251 1.302663 8.885524 6.008327 17 C 6.071236 8.064654 2.305074 7.760396 7.389480 18 C 5.268287 7.374967 1.379602 6.862491 6.574195 19 C 8.195933 10.345234 6.482759 1.159721 9.063118 20 C 5.631868 7.860019 2.463302 5.387842 6.859878 21 C 6.515477 8.768342 3.726287 4.831170 7.705619 22 C 7.223465 9.478647 4.871051 3.508523 8.306534 23 C 7.149685 9.361721 5.079938 2.595355 8.136922 24 C 6.351301 8.513314 4.247554 3.509864 7.335853 25 C 5.541445 7.723407 2.868390 4.832662 6.656937 26 C 4.001391 4.279285 4.422365 11.313605 4.597162 27 C 4.343720 4.330995 5.190338 11.489889 4.673177 28 C 5.407610 4.864531 6.541473 12.805147 5.488044 29 C 6.101266 5.328126 7.210780 13.888583 6.167854 30 C 5.863481 5.282277 6.683047 13.752335 6.110226 31 C 4.881943 4.777090 5.351971 12.529911 5.373945 32 H 2.099049 2.151111 6.380558 9.615984 1.080750 33 H 3.231792 2.148227 6.121232 12.213084 3.147344 34 H 3.252139 4.995504 1.934767 8.132774 4.370259 35 H 5.106057 6.105099 3.316687 10.931870 6.142790 36 H 6.942073 8.962477 3.347687 7.717859 8.249511 37 H 6.879651 9.088919 4.065506 5.634824 8.096035 38 H 8.041467 10.281103 5.828101 3.490213 9.094647 39 H 6.614253 8.660612 4.887823 3.492646 7.475558 40 H 5.155013 7.220444 2.524858 5.646464 6.240656 41 H 4.134104 4.402968 4.941115 10.689948 4.475243 42 H 7.037860 6.035691 8.285590 14.891481 6.976627 43 H 6.662092 5.962736 7.441177 14.661005 6.884653 44 H 3.260878 3.971249 4.038605 10.877783 4.124577 45 H 2.517361 4.194795 2.735360 9.115639 3.752084 46 H 5.641558 6.902145 3.002995 9.652754 6.636832 47 H 6.653943 7.874228 3.486388 10.574985 7.729581 48 H 6.076732 6.861535 4.185435 11.332823 6.940273 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 C 3.343342 1.553584 0.000000 14 C 4.761078 2.549748 1.563955 0.000000 15 C 5.837648 3.921412 2.559948 1.535497 0.000000 16 C 5.441425 2.967561 2.521354 1.506408 2.487575 17 C 7.218497 4.773852 4.810716 3.917148 4.684641 18 C 6.663151 4.354252 4.257295 3.669181 4.360292 19 C 10.320613 8.892741 8.892068 8.910694 9.277850 20 C 7.364746 5.317810 5.262690 4.931837 5.495652 21 C 8.333760 6.337636 6.493227 6.137938 6.787652 22 C 9.203476 7.409613 7.555669 7.334519 7.902946 23 C 9.205811 7.603747 7.590170 7.529055 7.943120 24 C 8.337640 6.779688 6.571991 6.589839 6.879516 25 C 7.374244 5.594057 5.324039 5.230310 5.568464 26 C 3.217970 2.512225 1.526221 2.538052 3.004137 27 C 3.598925 3.566859 2.532850 3.629340 3.682952 28 C 4.232883 4.701713 3.806328 4.779301 4.686443 29 C 4.541070 5.063389 4.350675 5.133850 5.128048 30 C 4.239564 4.382937 3.849012 4.427747 4.661069 31 C 3.582749 3.107838 2.563051 3.125059 3.626683 32 H 3.131149 4.459898 5.201355 6.633838 7.613397 33 H 1.080503 2.856353 3.533914 4.814214 5.836032 34 H 4.357563 2.650528 1.924612 2.493815 3.082597 35 H 4.878147 2.751534 2.166675 1.092228 2.154834 36 H 8.142956 5.731962 5.869750 4.953872 5.684589 37 H 8.572886 6.486218 6.781736 6.303528 7.067619 38 H 10.031683 8.262064 8.512147 8.264144 8.883635 39 H 8.590173 7.243228 6.917030 7.065325 7.216712 40 H 6.840657 5.127983 4.620632 4.608438 4.789478 41 H 3.899694 3.805980 2.724602 3.871238 3.833552 42 H 5.364675 6.107894 5.433514 6.185657 6.096218 43 H 4.897756 5.066037 4.698250 5.102193 5.374289 44 H 2.737948 1.090481 2.190012 2.810292 4.228788 45 H 3.309934 1.090374 2.180579 2.760249 4.196906 46 H 6.016459 4.218720 2.780151 2.168990 1.091969 47 H 6.795685 4.716252 3.511058 2.172042 1.092417 48 H 5.800403 4.242756 2.824392 2.173845 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431577 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735408 6.614063 5.702774 0.000000 20 C 3.596513 2.537577 1.474737 4.228122 0.000000 21 C 4.717050 3.035010 2.503598 3.719812 1.400103 22 C 5.972992 4.411789 3.775536 2.453635 2.420829 23 C 6.316696 5.203017 4.267148 1.435634 2.792488 24 C 5.538192 4.939118 3.764697 2.454221 2.420797 25 C 4.155489 3.756473 2.486751 3.720701 1.399684 26 C 3.866611 6.243176 5.749878 10.263736 6.751851 27 C 4.882791 7.242286 6.557764 10.505683 7.368161 28 C 6.138540 8.535948 7.911784 11.842148 8.749797 29 C 6.585630 8.990989 8.552689 12.886084 9.541933 30 C 5.873684 8.212567 7.955529 12.698481 9.081174 31 C 4.527070 6.846630 6.598057 11.454789 7.748064 32 H 6.802804 8.005352 7.101919 8.873233 7.178197 33 H 5.698872 7.611626 7.191977 11.227994 8.045587 34 H 2.460205 4.202807 3.182934 7.075781 3.778210 35 H 2.119953 4.266530 4.328861 9.791098 5.699074 36 H 3.490067 1.079748 2.208441 6.611018 2.939614 37 H 4.822921 2.753729 2.729044 4.585019 2.160865 38 H 6.859962 5.077698 4.648961 2.674671 3.403797 39 H 6.179717 5.875572 4.633401 2.675694 3.403841 40 H 3.777655 4.022561 2.686046 4.594348 2.150581 41 H 4.905040 7.145909 6.287211 9.748825 6.910654 42 H 7.650947 10.058866 9.630635 13.905068 10.613971 43 H 6.516827 8.770546 8.654116 13.589178 9.854775 44 H 3.358745 5.097498 4.952783 9.790383 6.060773 45 H 2.576683 3.927766 3.506626 8.031651 4.421958 46 H 2.771946 4.807602 4.203902 8.591786 5.104225 47 H 2.697767 4.501681 4.416735 9.467347 5.611218 48 H 3.440292 5.716853 5.413111 10.250968 6.539229 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413992 2.788852 2.407823 1.386157 0.000000 26 C 8.007726 9.045051 9.002084 7.908985 6.706105 27 C 8.682585 9.585815 9.343941 8.138470 7.062337 28 C 10.065797 10.969282 10.704894 9.479430 8.427526 29 C 10.820282 11.823436 11.686069 10.516199 9.382860 30 C 10.294251 11.397788 11.422898 10.347120 9.124389 31 C 8.937397 10.065225 10.150221 9.124875 7.869895 32 H 7.934059 8.366426 8.091764 7.344627 6.857670 33 H 9.044094 10.000936 10.060966 9.174126 8.127671 34 H 5.096707 5.982577 5.822334 4.712981 3.531795 35 H 6.793287 8.061558 8.386363 7.535076 6.162639 36 H 2.942410 4.261604 5.272018 5.280605 4.280604 37 H 1.084462 2.133573 3.385827 3.872854 3.401542 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156481 1.083984 2.147768 40 H 3.395203 3.872406 3.391063 2.142751 1.083570 41 H 8.243830 9.032152 8.658307 7.400107 6.425767 42 H 11.898374 12.890433 12.725170 11.535719 10.424230 43 H 11.020692 12.176391 12.284986 11.255675 10.000245 44 H 6.998092 8.150589 8.471376 7.718945 6.494575 45 H 5.340379 6.428729 6.725368 6.024607 4.851000 46 H 6.463004 7.449927 7.320300 6.160244 4.928878 47 H 6.816727 7.973823 8.116441 7.143485 5.827405 48 H 7.844761 8.946893 8.939102 7.825547 6.543398 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405848 1.385381 0.000000 29 C 2.824874 2.428752 1.385027 0.000000 30 C 2.442889 2.786030 2.381064 1.390394 0.000000 31 C 1.394833 2.379002 2.720767 2.393901 1.384248 32 H 5.568973 5.504406 6.286843 7.056104 7.107627 33 H 3.042177 3.525402 3.900384 3.889700 3.446369 34 H 3.197068 3.608707 4.993196 5.876816 5.635323 35 H 2.757503 4.039238 4.997830 5.054447 4.098331 36 H 7.296717 8.317397 9.605970 10.030518 9.207546 37 H 8.305221 9.120670 10.489317 11.129274 10.478946 38 H 10.016298 10.601812 11.986088 12.810037 12.338670 39 H 8.136870 8.182114 9.470302 10.600008 10.572438 40 H 5.901625 6.143152 7.486755 8.491149 8.323731 41 H 2.145776 1.081632 2.146207 3.402929 3.867556 42 H 3.907846 3.404513 2.147310 1.083162 2.162453 43 H 3.409951 3.868945 3.377689 2.162440 1.083413 44 H 2.749625 3.988847 4.923825 4.982586 4.054675 45 H 3.461237 4.469555 5.690291 6.120797 5.429631 46 H 3.332326 3.678679 4.771988 5.477885 5.250129 47 H 4.010982 4.743641 5.668227 5.992065 5.428114 48 H 2.669229 3.205939 3.957851 4.273138 3.878609 31 32 33 34 35 31 C 0.000000 32 H 6.412092 0.000000 33 H 2.986813 4.162023 0.000000 34 H 4.435339 5.005914 4.923330 0.000000 35 H 2.822698 7.125951 4.725439 3.495783 0.000000 36 H 7.844052 8.817901 8.541700 5.242700 5.211686 37 H 9.100150 8.391437 9.217642 5.626989 6.805713 38 H 10.991585 9.111981 10.833783 7.003209 8.928572 39 H 9.426403 7.393638 9.452252 4.998814 8.072909 40 H 7.127072 6.506843 7.553241 2.756924 5.623720 41 H 3.366902 5.161729 4.103537 3.168198 4.521892 42 H 3.386795 7.816342 4.651807 6.930083 6.061924 43 H 2.135448 7.900988 3.968693 6.556973 4.570910 44 H 2.818304 5.160020 2.703203 3.631384 2.566304 45 H 4.112562 4.600494 3.799731 2.536932 3.068875 46 H 4.259908 7.383593 6.171712 2.653769 3.061277 47 H 4.434652 8.582863 6.759412 3.896691 2.513791 48 H 3.079061 7.835361 5.638604 3.748028 2.474129 36 37 38 39 40 36 H 0.000000 37 H 2.336617 0.000000 38 H 4.727047 2.458058 0.000000 39 H 6.291066 4.956792 4.302384 0.000000 40 H 4.746645 4.297493 4.956273 2.472722 0.000000 41 H 8.221640 8.793481 10.070453 7.341220 5.461866 42 H 11.094488 12.212362 13.881501 11.578870 9.512866 43 H 9.716351 11.121562 13.085429 11.533499 9.241250 44 H 5.987798 7.000900 8.947004 8.243669 6.076264 45 H 4.833497 5.444967 7.240922 6.599651 4.560021 46 H 5.818564 6.900616 8.477148 6.381433 4.041099 47 H 5.393729 7.007621 8.908081 7.554419 5.156227 48 H 6.714692 8.126293 9.937612 8.086855 5.700784 41 42 43 44 45 41 H 0.000000 42 H 4.287692 0.000000 43 H 4.950553 2.519187 0.000000 44 H 4.471379 5.979409 4.534689 0.000000 45 H 4.538827 7.175901 6.085591 1.772361 0.000000 46 H 3.518060 6.438113 6.084781 4.762071 4.408654 47 H 4.912264 6.911932 6.008898 4.910530 4.851415 48 H 3.563493 5.174708 4.577253 4.425582 4.754905 46 47 48 46 H 0.000000 47 H 1.776155 0.000000 48 H 1.774314 1.771402 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321113 0.0729815 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5281825493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4857285511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000100 0.000003 0.000012 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 1.10D-14 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3655 3652. Iteration 1 A^-1*A deviation from unit magnitude is 1.10D-14 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3655 3652. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001276 0.000001607 0.000001460 2 9 -0.000000041 0.000001777 0.000001998 3 9 -0.000002248 0.000000260 0.000000336 4 8 -0.000001186 0.000001465 -0.000001557 5 7 0.000001955 -0.000001702 0.000001452 6 7 0.000000703 -0.000003328 -0.000001617 7 7 0.000001980 -0.000003117 -0.000001628 8 7 0.000000816 -0.000000428 0.000000620 9 7 0.000000168 -0.000003501 -0.000001352 10 6 0.000000113 0.000001378 0.000001215 11 6 0.000001908 0.000001583 -0.000000200 12 6 0.000001549 0.000002334 0.000000856 13 6 0.000001844 -0.000001889 0.000000834 14 6 -0.000000024 0.000001825 0.000000037 15 6 -0.000001417 0.000000786 0.000000041 16 6 -0.000002245 -0.000000076 -0.000000241 17 6 0.000000526 -0.000000035 0.000001279 18 6 -0.000000624 0.000000967 0.000000367 19 6 -0.000000714 -0.000001511 -0.000002283 20 6 -0.000000048 -0.000000454 -0.000000760 21 6 0.000000454 -0.000000562 -0.000000088 22 6 -0.000000089 -0.000001175 -0.000000433 23 6 0.000000397 -0.000002339 -0.000000946 24 6 -0.000000420 -0.000001770 -0.000001062 25 6 -0.000001343 -0.000000517 -0.000000662 26 6 -0.000000175 0.000001014 0.000000171 27 6 -0.000001434 0.000000462 0.000000524 28 6 0.000000814 -0.000000011 -0.000002331 29 6 -0.000000709 0.000000853 0.000001294 30 6 -0.000000544 0.000001456 0.000000906 31 6 0.000000713 0.000000778 -0.000000057 32 1 0.000001666 -0.000002351 -0.000000423 33 1 0.000001332 -0.000000158 0.000000562 34 1 -0.000001020 -0.000000458 0.000000010 35 1 0.000000227 0.000001882 0.000000441 36 1 -0.000000062 0.000001041 0.000000658 37 1 0.000000666 -0.000000188 -0.000000075 38 1 0.000000718 -0.000001398 -0.000000747 39 1 -0.000000996 -0.000001969 -0.000001447 40 1 -0.000000868 -0.000000878 -0.000000969 41 1 -0.000000782 -0.000000384 -0.000000426 42 1 -0.000000491 0.000001052 0.000000205 43 1 0.000000134 0.000001855 0.000001216 44 1 0.000001032 0.000000920 0.000001239 45 1 0.000001173 -0.000000032 0.000000300 46 1 -0.000001568 0.000001033 0.000000082 47 1 -0.000001572 0.000001942 0.000000642 48 1 -0.000001543 0.000001962 0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003501 RMS 0.000001236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000458 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.46D-10 DEPred=-3.39D-10 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.84D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00187 0.00286 0.00318 0.00415 0.00788 Eigenvalues --- 0.00904 0.01108 0.01316 0.01591 0.01634 Eigenvalues --- 0.01798 0.01864 0.02049 0.02099 0.02110 Eigenvalues --- 0.02156 0.02163 0.02191 0.02192 0.02201 Eigenvalues --- 0.02216 0.02218 0.02224 0.02235 0.02243 Eigenvalues --- 0.02251 0.02269 0.02276 0.02290 0.02414 Eigenvalues --- 0.02444 0.02504 0.02600 0.02983 0.04320 Eigenvalues --- 0.04535 0.04926 0.05164 0.05456 0.05537 Eigenvalues --- 0.05572 0.05630 0.05974 0.06373 0.06593 Eigenvalues --- 0.07148 0.08346 0.08461 0.09518 0.12718 Eigenvalues --- 0.15291 0.15685 0.15891 0.15992 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16009 Eigenvalues --- 0.16017 0.16066 0.16234 0.17110 0.17999 Eigenvalues --- 0.18775 0.19470 0.20473 0.22015 0.22349 Eigenvalues --- 0.22650 0.22940 0.23402 0.23454 0.23901 Eigenvalues --- 0.24113 0.24687 0.24852 0.24949 0.24985 Eigenvalues --- 0.25039 0.25248 0.25591 0.25911 0.26584 Eigenvalues --- 0.27706 0.28485 0.29242 0.30101 0.30398 Eigenvalues --- 0.31088 0.32906 0.34460 0.34533 0.34587 Eigenvalues --- 0.34655 0.34711 0.34828 0.35074 0.35401 Eigenvalues --- 0.35452 0.35504 0.35543 0.35578 0.35606 Eigenvalues --- 0.35635 0.35862 0.35911 0.36080 0.36508 Eigenvalues --- 0.39705 0.40166 0.40536 0.42147 0.42610 Eigenvalues --- 0.43150 0.43941 0.45811 0.46045 0.46656 Eigenvalues --- 0.46769 0.47033 0.47147 0.47337 0.47764 Eigenvalues --- 0.48181 0.48334 0.49496 0.51784 0.52819 Eigenvalues --- 0.52992 0.53974 0.54222 0.56444 0.59814 Eigenvalues --- 0.64914 0.67858 1.28618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.07015270D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.72727 0.39026 -0.07541 -0.03758 -0.00454 Iteration 1 RMS(Cart)= 0.00002225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71296 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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0.00001 0.00000 2.04236 D51 -1.06649 0.00000 0.00000 0.00000 0.00000 -1.06649 D52 -2.13191 0.00000 0.00000 0.00001 0.00000 -2.13191 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04242 D54 1.00573 0.00000 0.00001 -0.00002 -0.00001 1.00572 D55 3.10259 0.00000 0.00001 -0.00002 -0.00001 3.10258 D56 -1.08942 0.00000 0.00001 -0.00001 -0.00001 -1.08943 D57 -1.13279 0.00000 0.00000 -0.00002 -0.00001 -1.13280 D58 0.96407 0.00000 0.00000 -0.00002 -0.00001 0.96406 D59 3.05524 0.00000 0.00000 -0.00001 -0.00001 3.05523 D60 3.08366 0.00000 0.00001 -0.00002 -0.00001 3.08365 D61 -1.10267 0.00000 0.00001 -0.00002 -0.00001 -1.10268 D62 0.98851 0.00000 0.00000 -0.00002 -0.00001 0.98850 D63 2.36883 0.00000 0.00000 0.00000 -0.00001 2.36882 D64 -0.78778 0.00000 0.00000 0.00001 0.00001 -0.78778 D65 -1.76583 0.00000 0.00000 0.00000 -0.00001 -1.76583 D66 1.36075 0.00000 0.00000 0.00000 0.00000 1.36075 D67 0.30882 0.00000 0.00000 0.00000 -0.00001 0.30881 D68 -2.84779 0.00000 0.00000 0.00001 0.00001 -2.84779 D69 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-3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14105 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00442 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10910 D102 0.02650 0.00000 0.00000 -0.00001 0.00000 0.02649 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13710 0.00000 0.00000 0.00000 0.00000 3.13710 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10792 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.642237D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992418 7.926286 6.674490 2 9 0 -2.012816 10.810189 2.836184 3 9 0 2.405709 9.478116 -0.005457 4 8 0 1.073165 8.394347 4.464432 5 7 0 1.118371 11.165226 5.087049 6 7 0 2.145408 10.902000 5.926361 7 7 0 2.710350 12.537615 4.470246 8 7 0 -0.510281 7.358258 6.485316 9 7 0 3.788269 4.284505 11.982179 10 6 0 3.071114 11.749496 5.517543 11 6 0 1.475730 12.135558 4.227530 12 6 0 -0.105451 10.395138 5.143036 13 6 0 -0.065140 9.168718 4.190201 14 6 0 -1.364587 8.317174 4.369822 15 6 0 -1.370792 7.101473 3.431854 16 6 0 -1.497895 7.857767 5.798263 17 6 0 -2.208669 7.236080 8.038996 18 6 0 -0.890099 7.008181 7.764568 19 6 0 2.997576 4.747198 11.271071 20 6 0 0.110568 6.431325 8.681493 21 6 0 -0.107803 6.401567 10.064141 22 6 0 0.833099 5.847170 10.916918 23 6 0 2.017922 5.319299 10.391286 24 6 0 2.251948 5.351856 9.012393 25 6 0 1.301712 5.905062 8.168328 26 6 0 0.058999 9.653600 2.748385 27 6 0 1.184443 9.329545 1.992927 28 6 0 1.307942 9.805460 0.697730 29 6 0 0.345581 10.605354 0.104156 30 6 0 -0.782861 10.935003 0.846549 31 6 0 -0.904601 10.458175 2.140363 32 1 0 4.038793 11.805498 5.995540 33 1 0 0.813933 12.513020 3.461350 34 1 0 0.913100 7.954410 5.318305 35 1 0 -2.220333 8.953364 4.133343 36 1 0 -2.756996 7.022398 8.944276 37 1 0 -1.011017 6.829450 10.485068 38 1 0 0.658654 5.829522 11.986530 39 1 0 3.171157 4.943520 8.608241 40 1 0 1.476980 5.926916 7.099251 41 1 0 1.959557 8.711341 2.425303 42 1 0 0.477186 10.960365 -0.910678 43 1 0 -1.567708 11.557561 0.433971 44 1 0 -0.945219 11.045633 4.896471 45 1 0 -0.213806 10.059736 6.174869 46 1 0 -0.489609 6.482500 3.612925 47 1 0 -2.265645 6.497503 3.598681 48 1 0 -1.362883 7.423527 2.388158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899910 0.000000 3 F 8.727523 5.419659 0.000000 4 O 4.651064 4.243908 4.788543 0.000000 5 N 5.468938 3.872567 5.516992 2.840328 0.000000 6 N 5.984299 5.181549 6.105872 3.094393 1.352234 7 N 7.657977 5.287954 5.430033 4.455006 2.190501 8 N 2.553321 5.243053 7.424751 2.768529 4.370430 9 N 9.349430 12.644618 13.137294 8.987720 10.100271 10 C 7.260984 5.823945 6.008783 4.044487 2.083244 11 C 6.608323 3.982763 5.083802 3.770257 1.344627 12 C 4.095749 3.021899 5.801193 2.419257 1.447035 13 C 4.035379 2.884653 4.878972 1.403778 2.488188 14 C 2.848530 2.997894 5.891179 2.440807 3.845893 15 C 3.718155 3.810720 5.632539 2.951384 5.044769 16 C 1.733801 4.213769 7.179612 2.945738 4.276676 17 C 1.718290 6.315209 9.541092 4.988939 5.934759 18 C 2.539868 6.324929 8.794102 4.082494 5.337048 19 C 8.192386 11.533049 12.243038 7.958353 9.108492 20 C 3.986413 7.605974 9.487555 4.750121 6.028723 21 C 4.704839 8.678041 10.824958 6.059918 6.997671 22 C 6.079103 9.900962 11.617020 6.941204 7.896231 23 C 6.761247 10.172329 11.204392 6.743596 7.944745 24 C 6.292603 9.280473 9.918230 5.597342 7.105533 25 C 4.975586 7.967316 8.988676 4.468514 6.098952 26 C 5.263940 2.374410 3.622360 2.357767 2.979368 27 C 6.429023 3.622961 2.346722 2.644866 3.598289 28 C 7.599083 4.075524 1.344143 4.029194 4.599024 29 C 7.841488 3.614964 2.350916 4.942665 5.073449 30 C 6.920941 2.342438 3.607688 4.794668 4.652906 31 C 5.597120 1.355071 4.064876 3.684052 3.643528 32 H 8.058982 6.898851 6.640455 4.772337 3.124768 33 H 6.771315 3.358716 4.874746 4.246980 2.133572 34 H 4.134380 4.783030 5.735155 0.973788 3.225671 35 H 2.847532 2.274529 6.229390 3.356970 4.116896 36 H 2.454458 7.225646 10.619878 6.051560 6.860007 37 H 4.432776 8.680744 11.346390 6.560546 7.243745 38 H 6.778238 10.755121 12.655915 7.958147 8.734066 39 H 7.115191 9.726665 9.764439 5.786271 7.437899 40 H 4.914613 7.361981 7.996902 3.632293 5.622939 41 H 6.572211 4.511511 2.587584 2.245935 3.716724 42 H 8.875729 4.501292 2.595320 5.985937 6.035380 43 H 7.359351 2.554861 4.506133 5.764092 5.387029 44 H 4.133122 2.332376 6.141232 3.360037 2.075820 45 H 3.538632 3.866062 6.737698 2.712086 2.044543 46 H 4.209721 4.653211 5.518086 2.611989 5.165904 47 H 3.468461 4.386865 6.610251 3.936394 5.954363 48 H 4.613111 3.477443 4.914572 3.344807 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463544 6.423294 0.000000 9 N 9.119384 11.211818 7.625024 0.000000 10 C 1.319967 1.359453 5.748561 9.901107 0.000000 11 C 2.203669 1.320927 5.644859 11.274814 2.087685 12 C 2.436570 3.601609 3.344884 9.963673 3.473487 13 C 3.302278 4.373927 2.956936 9.970919 4.272979 14 C 4.628629 5.867480 2.474808 10.038044 5.724819 15 C 5.747194 6.876454 3.182774 10.375899 6.759050 16 C 4.749466 6.432258 1.302664 8.885525 6.008345 17 C 6.071259 8.064676 2.305075 7.760396 7.389503 18 C 5.268315 7.374987 1.379602 6.862490 6.574223 19 C 8.195957 10.345256 6.482758 1.159721 9.063149 20 C 5.631897 7.860040 2.463301 5.387842 6.859909 21 C 6.515527 8.768394 3.726290 4.831169 7.705675 22 C 7.223512 9.478697 4.871053 3.508523 8.306589 23 C 7.149710 9.361744 5.079938 2.595355 8.136954 24 C 6.351303 8.513305 4.247550 3.509864 7.335858 25 C 5.541447 7.723395 2.868384 4.832662 6.656940 26 C 4.001392 4.279254 4.422366 11.313601 4.597158 27 C 4.343728 4.330960 5.190339 11.489886 4.673181 28 C 5.407617 4.864493 6.541474 12.805145 5.488046 29 C 6.101265 5.328086 7.210779 13.888580 6.167848 30 C 5.863475 5.282241 6.683045 13.752331 6.110214 31 C 4.881938 4.777059 5.351970 12.529907 5.373934 32 H 2.099048 2.151111 6.380588 9.616025 1.080750 33 H 3.231794 2.148226 6.121232 12.213094 3.147343 34 H 3.252169 4.995506 1.934768 8.132774 4.370287 35 H 5.106055 6.105079 3.316688 10.931870 6.142783 36 H 6.942096 8.962502 3.347688 7.717862 8.249535 37 H 6.879716 9.088993 4.065512 5.634823 8.096107 38 H 8.041525 10.281171 5.828104 3.490213 9.094715 39 H 6.614237 8.660578 4.887817 3.492647 7.475542 40 H 5.154991 7.220402 2.524849 5.646464 6.240633 41 H 4.134118 4.402936 4.941117 10.689945 4.475253 42 H 7.037859 6.035650 8.285589 14.891478 6.976619 43 H 6.662082 5.962701 7.441175 14.661001 6.884637 44 H 3.260871 3.971255 4.038605 10.877776 4.124572 45 H 2.517351 4.194796 2.735372 9.115632 3.752075 46 H 5.641568 6.902112 3.003000 9.652764 6.636835 47 H 6.653952 7.874205 3.486382 10.574983 7.729584 48 H 6.076739 6.861502 4.185438 11.332831 6.940274 11 12 13 14 15 11 C 0.000000 12 C 2.523360 0.000000 13 C 3.343323 1.553585 0.000000 14 C 4.761061 2.549749 1.563954 0.000000 15 C 5.837619 3.921411 2.559945 1.535497 0.000000 16 C 5.441429 2.967571 2.521358 1.506410 2.487575 17 C 7.218514 4.773862 4.810720 3.917151 4.684646 18 C 6.663166 4.354261 4.257297 3.669183 4.360296 19 C 10.320627 8.892740 8.892064 8.910693 9.277855 20 C 7.364762 5.317815 5.262689 4.931837 5.495656 21 C 8.333802 6.337657 6.493237 6.137942 6.787654 22 C 9.203516 7.409629 7.555676 7.334522 7.902949 23 C 9.205826 7.603748 7.590167 7.529054 7.943125 24 C 8.337628 6.779672 6.571977 6.589834 6.879523 25 C 7.374229 5.594040 5.324025 5.230305 5.568471 26 C 3.217936 2.512225 1.526222 2.538048 3.004128 27 C 3.598890 3.566862 2.532851 3.629336 3.682939 28 C 4.232847 4.701717 3.806330 4.779295 4.686427 29 C 4.541032 5.063391 4.350675 5.133843 5.128030 30 C 4.239529 4.382937 3.849012 4.427740 4.661053 31 C 3.582716 3.107838 2.563050 3.125053 3.626669 32 H 3.131149 4.459893 5.201358 6.633844 7.613406 33 H 1.080503 2.856354 3.533885 4.814186 5.835986 34 H 4.357561 2.650533 1.924609 2.493808 3.082590 35 H 4.878126 2.751530 2.166672 1.092228 2.154834 36 H 8.142977 5.731971 5.869754 4.953876 5.684595 37 H 8.572950 6.486254 6.781755 6.303536 7.067621 38 H 10.031738 8.262089 8.512159 8.264149 8.883637 39 H 8.590140 7.243200 6.917008 7.065318 7.216720 40 H 6.840615 5.127951 4.620605 4.608430 4.789488 41 H 3.899663 3.805983 2.724602 3.871235 3.833543 42 H 5.364639 6.107896 5.433514 6.185650 6.096200 43 H 4.897723 5.066036 4.698249 5.102185 5.374272 44 H 2.737958 1.090480 2.190014 2.810287 4.228783 45 H 3.309939 1.090374 2.180578 2.760256 4.196912 46 H 6.016424 4.218715 2.780142 2.168988 1.091970 47 H 6.795661 4.716252 3.511055 2.172042 1.092416 48 H 5.800366 4.242754 2.824391 2.173844 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735408 6.614063 5.702773 0.000000 20 C 3.596513 2.537576 1.474737 4.228122 0.000000 21 C 4.717053 3.035007 2.503598 3.719811 1.400103 22 C 5.972995 4.411787 3.775535 2.453635 2.420829 23 C 6.316696 5.203017 4.267148 1.435633 2.792489 24 C 5.538190 4.939120 3.764697 2.454221 2.420797 25 C 4.155486 3.756476 2.486751 3.720701 1.399684 26 C 3.866613 6.243179 5.749880 10.263732 6.751850 27 C 4.882791 7.242289 6.557766 10.505680 7.368161 28 C 6.138540 8.535950 7.911786 11.842146 8.749797 29 C 6.585628 8.990989 8.552688 12.886080 9.541931 30 C 5.873681 8.212566 7.955528 12.698476 9.081171 31 C 4.527069 6.846631 6.598057 11.454784 7.748062 32 H 6.802825 8.005378 7.101950 8.873272 7.178233 33 H 5.698868 7.611639 7.191986 11.228002 8.045596 34 H 2.460203 4.202808 3.182936 7.075781 3.778211 35 H 2.119955 4.266536 4.328864 9.791097 5.699075 36 H 3.490068 1.079748 2.208442 6.611021 2.939616 37 H 4.822927 2.753722 2.729044 4.585018 2.160865 38 H 6.859966 5.077694 4.648961 2.674671 3.403797 39 H 6.179713 5.875576 4.633401 2.675693 3.403841 40 H 3.777650 4.022566 2.686046 4.594347 2.150581 41 H 4.905041 7.145911 6.287213 9.748822 6.910654 42 H 7.650944 10.058865 9.630634 13.905064 10.613969 43 H 6.516823 8.770544 8.654113 13.589173 9.854772 44 H 3.358745 5.097495 4.952781 9.790375 6.060768 45 H 2.576701 3.927783 3.506638 8.031645 4.421962 46 H 2.771949 4.807614 4.203912 8.591795 5.104235 47 H 2.697762 4.501681 4.416733 9.467346 5.611216 48 H 3.440292 5.716857 5.413116 10.250975 6.539234 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413992 2.788852 2.407824 1.386157 0.000000 26 C 8.007736 9.045058 9.002082 7.908971 6.706091 27 C 8.682595 9.585823 9.343939 8.138457 7.062324 28 C 10.065808 10.969291 10.704893 9.479418 8.427513 29 C 10.820291 11.823443 11.686066 10.516186 9.382846 30 C 10.294259 11.397794 11.422895 10.347106 9.124374 31 C 8.937406 10.065231 10.150217 9.124861 7.869881 32 H 7.934119 8.366487 8.091803 7.344639 6.857679 33 H 9.044131 10.000971 10.060975 9.174107 8.127649 34 H 5.096718 5.982586 5.822335 4.712971 3.531782 35 H 6.793293 8.061562 8.386364 7.535071 6.162634 36 H 2.942405 4.261602 5.272023 5.280613 4.280613 37 H 1.084462 2.133572 3.385827 3.872854 3.401542 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083984 2.147768 40 H 3.395203 3.872406 3.391063 2.142751 1.083570 41 H 8.243839 9.032160 8.658304 7.400094 6.425753 42 H 11.898383 12.890441 12.725167 11.535705 10.424216 43 H 11.020698 12.176396 12.284982 11.255660 10.000230 44 H 6.998102 8.150596 8.471369 7.718924 6.494553 45 H 5.340401 6.428744 6.725365 6.024585 4.850979 46 H 6.463012 7.449935 7.320310 6.160256 4.928892 47 H 6.816719 7.973816 8.116440 7.143489 5.827409 48 H 7.844766 8.946898 8.939110 7.825556 6.543407 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405848 1.385382 0.000000 29 C 2.824874 2.428751 1.385027 0.000000 30 C 2.442888 2.786030 2.381065 1.390394 0.000000 31 C 1.394833 2.379002 2.720768 2.393900 1.384248 32 H 5.568972 5.504414 6.286850 7.056101 7.107618 33 H 3.042125 3.525345 3.900322 3.889638 3.446313 34 H 3.197064 3.608706 4.993195 5.876813 5.635319 35 H 2.757498 4.039231 4.997822 5.054437 4.098320 36 H 7.296720 8.317399 9.605971 10.030518 9.207545 37 H 8.305240 9.120689 10.489337 11.129292 10.478963 38 H 10.016311 10.601826 11.986103 12.810050 12.338682 39 H 8.136847 8.182092 9.470281 10.599986 10.572416 40 H 5.901599 6.143127 7.486731 8.491125 8.323707 41 H 2.145776 1.081632 2.146208 3.402929 3.867557 42 H 3.907845 3.404513 2.147309 1.083162 2.162454 43 H 3.409950 3.868945 3.377690 2.162441 1.083413 44 H 2.749633 3.988858 4.923838 4.982598 4.054685 45 H 3.461237 4.469555 5.690292 6.120798 5.429633 46 H 3.332307 3.678655 4.771961 5.477858 5.250106 47 H 4.010975 4.743629 5.668212 5.992049 5.428102 48 H 2.669220 3.205929 3.957835 4.273118 3.878588 31 32 33 34 35 31 C 0.000000 32 H 6.412084 0.000000 33 H 2.986762 4.162023 0.000000 34 H 4.435334 5.005945 4.923316 0.000000 35 H 2.822689 7.125946 4.725409 3.495776 0.000000 36 H 7.844053 8.817927 8.541718 5.242702 5.211691 37 H 9.100168 8.391513 9.217701 5.627006 6.805723 38 H 10.991596 9.112057 10.833833 7.003222 8.928578 39 H 9.426381 7.393628 9.452213 4.998796 8.072901 40 H 7.127048 6.506826 7.553193 2.756893 5.623711 41 H 3.366901 5.161746 4.103487 3.168197 4.521887 42 H 3.386795 7.816338 4.651748 6.930080 6.061914 43 H 2.135447 7.900974 3.968644 6.556968 4.570899 44 H 2.818312 5.160013 2.703223 3.631385 2.566294 45 H 4.112564 4.600483 3.799741 2.536931 3.068882 46 H 4.259888 7.383603 6.171658 2.653758 3.061276 47 H 4.434643 8.582872 6.759372 3.896678 2.513796 48 H 3.079044 7.835368 5.638546 3.748025 2.474124 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.727042 2.458057 0.000000 39 H 6.291076 4.956791 4.302383 0.000000 40 H 4.746657 4.297493 4.956273 2.472722 0.000000 41 H 8.221643 8.793499 10.070466 7.341197 5.461840 42 H 11.094487 12.212380 13.881514 11.578848 9.512842 43 H 9.716348 11.121578 13.085440 11.533476 9.241226 44 H 5.987795 7.000924 8.947020 8.243638 6.076228 45 H 4.833514 5.445008 7.240946 6.599617 4.559983 46 H 5.818577 6.900622 8.477155 6.381446 4.041116 47 H 5.393730 7.007610 8.908071 7.554427 5.156239 48 H 6.714696 8.126296 9.937616 8.086865 5.700795 41 42 43 44 45 41 H 0.000000 42 H 4.287692 0.000000 43 H 4.950553 2.519189 0.000000 44 H 4.471388 5.979421 4.534696 0.000000 45 H 4.538824 7.175902 6.085593 1.772360 0.000000 46 H 3.518039 6.438085 6.084759 4.762063 4.408656 47 H 4.912254 6.911916 6.008885 4.910526 4.851422 48 H 3.563490 5.174688 4.577230 4.425576 4.754909 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774315 1.771402 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321116 0.0729815 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5288394301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4863853268 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000032 -0.000005 0.000009 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3603 3436. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3021 2994. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000708 0.000001405 0.000000774 2 9 0.000000074 0.000001952 0.000001609 3 9 -0.000002066 0.000000180 0.000000156 4 8 -0.000001276 0.000000846 -0.000000446 5 7 0.000002003 -0.000001675 0.000000502 6 7 0.000000022 -0.000000450 0.000000003 7 7 0.000000939 -0.000000643 0.000000927 8 7 0.000000396 -0.000000143 0.000000609 9 7 -0.000000034 -0.000003254 -0.000001614 10 6 0.000002645 -0.000001849 -0.000001323 11 6 0.000002365 0.000000419 -0.000000218 12 6 0.000000789 0.000001168 0.000000601 13 6 0.000001204 -0.000000954 0.000000106 14 6 -0.000000782 0.000000930 0.000000595 15 6 -0.000000976 0.000000900 0.000000223 16 6 -0.000001145 0.000000996 0.000000188 17 6 0.000000381 0.000000539 0.000001038 18 6 0.000000043 0.000000611 -0.000000466 19 6 -0.000000240 -0.000002020 -0.000001710 20 6 0.000000094 -0.000000672 -0.000000437 21 6 0.000000536 -0.000000536 -0.000000324 22 6 0.000000291 -0.000001247 -0.000000561 23 6 -0.000000183 -0.000001910 -0.000001371 24 6 -0.000000327 -0.000001833 -0.000000919 25 6 -0.000001375 -0.000000662 -0.000000500 26 6 -0.000000557 0.000000808 0.000000269 27 6 -0.000001147 0.000000494 0.000000210 28 6 0.000000415 0.000000076 -0.000001433 29 6 -0.000000611 0.000000882 0.000001068 30 6 -0.000000454 0.000001530 0.000000677 31 6 0.000000509 0.000000742 0.000000396 32 1 0.000001779 -0.000002129 -0.000000489 33 1 0.000001309 -0.000000243 0.000000570 34 1 -0.000000450 -0.000000471 -0.000000062 35 1 0.000000080 0.000001650 0.000000720 36 1 0.000000005 0.000001038 0.000000749 37 1 0.000000576 -0.000000109 -0.000000016 38 1 0.000000696 -0.000001363 -0.000000703 39 1 -0.000001049 -0.000002023 -0.000001463 40 1 -0.000000905 -0.000000889 -0.000000963 41 1 -0.000000793 -0.000000377 -0.000000558 42 1 -0.000000643 0.000001090 0.000000266 43 1 0.000000146 0.000001877 0.000001076 44 1 0.000000967 0.000000963 0.000000904 45 1 0.000001228 -0.000000071 0.000000391 46 1 -0.000001870 0.000000925 -0.000000083 47 1 -0.000001720 0.000001759 0.000000558 48 1 -0.000001596 0.000001746 0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003254 RMS 0.000001057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001282 RMS 0.000000219 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= -8.64D-11 DEPred=-1.64D-10 R= 5.26D-01 Trust test= 5.26D-01 RLast= 1.25D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00199 0.00288 0.00322 0.00551 0.00825 Eigenvalues --- 0.00901 0.01097 0.01325 0.01547 0.01639 Eigenvalues --- 0.01798 0.01860 0.02021 0.02102 0.02108 Eigenvalues --- 0.02155 0.02164 0.02191 0.02193 0.02203 Eigenvalues --- 0.02217 0.02219 0.02225 0.02234 0.02243 Eigenvalues --- 0.02253 0.02269 0.02276 0.02289 0.02422 Eigenvalues --- 0.02433 0.02497 0.02612 0.03109 0.04333 Eigenvalues --- 0.04751 0.04961 0.05232 0.05456 0.05561 Eigenvalues --- 0.05633 0.05908 0.06281 0.06550 0.06858 Eigenvalues --- 0.07147 0.08341 0.08451 0.09490 0.12708 Eigenvalues --- 0.15385 0.15635 0.15877 0.15991 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16020 0.16068 0.16326 0.17100 0.18038 Eigenvalues --- 0.18786 0.19528 0.20632 0.22000 0.22216 Eigenvalues --- 0.22707 0.22944 0.23321 0.23455 0.23931 Eigenvalues --- 0.24220 0.24686 0.24811 0.24917 0.24990 Eigenvalues --- 0.25047 0.25154 0.25546 0.25920 0.26464 Eigenvalues --- 0.27480 0.28447 0.29218 0.30021 0.30352 Eigenvalues --- 0.31270 0.32925 0.34372 0.34543 0.34599 Eigenvalues --- 0.34635 0.34780 0.34883 0.35070 0.35386 Eigenvalues --- 0.35450 0.35504 0.35557 0.35587 0.35608 Eigenvalues --- 0.35653 0.35862 0.35907 0.36087 0.36487 Eigenvalues --- 0.39520 0.40166 0.40591 0.42115 0.42593 Eigenvalues --- 0.43084 0.43835 0.45542 0.45859 0.46754 Eigenvalues --- 0.46774 0.47038 0.47177 0.47478 0.47764 Eigenvalues --- 0.47985 0.48271 0.49871 0.51446 0.52585 Eigenvalues --- 0.53045 0.53649 0.54061 0.56127 0.59669 Eigenvalues --- 0.64543 0.67425 1.28511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.73005576D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.80476 0.09691 -0.02356 0.08993 0.03197 Iteration 1 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65276 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00000 0.00000 1.56307 A2 1.86212 0.00000 0.00000 0.00000 0.00000 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11151 A5 2.25692 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95459 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88978 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11024 0.00000 0.00000 0.00000 0.00000 2.11024 A44 2.24673 0.00000 0.00000 0.00000 0.00000 2.24674 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07664 0.00000 0.00000 0.00000 0.00000 2.07665 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08307 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D2 3.12797 0.00000 0.00000 0.00001 0.00001 3.12798 D3 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D4 -3.11254 0.00000 0.00000 0.00000 0.00000 -3.11254 D5 1.25266 0.00000 -0.00001 0.00001 0.00000 1.25266 D6 -0.86166 0.00000 -0.00001 0.00001 0.00000 -0.86166 D7 -2.96208 0.00000 -0.00001 0.00001 0.00000 -2.96208 D8 0.00543 0.00000 0.00000 0.00000 0.00000 0.00543 D9 3.08585 0.00000 0.00001 0.00000 0.00001 3.08587 D10 -0.00664 0.00000 0.00000 0.00000 0.00000 -0.00664 D11 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D12 -3.08044 0.00000 -0.00001 -0.00001 -0.00002 -3.08046 D13 0.06782 0.00000 -0.00001 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0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14105 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10910 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13710 0.00000 0.00000 0.00000 0.00000 3.13710 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10792 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 -0.00001 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.652026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992416 7.926272 6.674479 2 9 0 -2.012811 10.810190 2.836200 3 9 0 2.405701 9.478135 -0.005470 4 8 0 1.073168 8.394335 4.464423 5 7 0 1.118375 11.165208 5.087054 6 7 0 2.145410 10.901978 5.926365 7 7 0 2.710343 12.537622 4.470280 8 7 0 -0.510279 7.358244 6.485306 9 7 0 3.788267 4.284532 11.982193 10 6 0 3.071113 11.749486 5.517562 11 6 0 1.475728 12.135557 4.227552 12 6 0 -0.105448 10.395122 5.143035 13 6 0 -0.065136 9.168705 4.190195 14 6 0 -1.364584 8.317162 4.369811 15 6 0 -1.370790 7.101464 3.431838 16 6 0 -1.497895 7.857750 5.798251 17 6 0 -2.208667 7.236074 8.038988 18 6 0 -0.890097 7.008175 7.764560 19 6 0 2.997577 4.747221 11.271080 20 6 0 0.110569 6.431327 8.681489 21 6 0 -0.107788 6.401609 10.064141 22 6 0 0.833114 5.847220 10.916922 23 6 0 2.017923 5.319314 10.391290 24 6 0 2.251934 5.351829 9.012394 25 6 0 1.301698 5.905030 8.168325 26 6 0 0.059000 9.653597 2.748381 27 6 0 1.184440 9.329547 1.992917 28 6 0 1.307937 9.805474 0.697723 29 6 0 0.345575 10.605375 0.104161 30 6 0 -0.782865 10.935017 0.846559 31 6 0 -0.904602 10.458178 2.140370 32 1 0 4.038789 11.805486 5.995564 33 1 0 0.813929 12.513024 3.461375 34 1 0 0.913103 7.954394 5.318295 35 1 0 -2.220327 8.953355 4.133333 36 1 0 -2.756994 7.022396 8.944270 37 1 0 -1.010990 6.829521 10.485064 38 1 0 0.658682 5.829604 11.986536 39 1 0 3.171130 4.943467 8.608243 40 1 0 1.476954 5.926853 7.099245 41 1 0 1.959555 8.711339 2.425285 42 1 0 0.477178 10.960395 -0.910670 43 1 0 -1.567712 11.557582 0.433989 44 1 0 -0.945216 11.045617 4.896474 45 1 0 -0.213803 10.059713 6.174866 46 1 0 -0.489607 6.482491 3.612906 47 1 0 -2.265643 6.497494 3.598664 48 1 0 -1.362882 7.423526 2.388145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899898 0.000000 3 F 8.727523 5.419659 0.000000 4 O 4.651064 4.243906 4.788550 0.000000 5 N 5.468933 3.872558 5.516993 2.840326 0.000000 6 N 5.984292 5.181539 6.105877 3.094390 1.352233 7 N 7.657970 5.287951 5.430065 4.455021 2.190501 8 N 2.553320 5.243044 7.424759 2.768529 4.370423 9 N 9.349426 12.644601 13.137316 8.987720 10.100246 10 C 7.260978 5.823938 6.008800 4.044493 2.083243 11 C 6.608317 3.982759 5.083818 3.770267 1.344628 12 C 4.095745 3.021888 5.801192 2.419256 1.447034 13 C 4.035378 2.884652 4.878973 1.403776 2.488188 14 C 2.848530 2.997892 5.891179 2.440807 3.845892 15 C 3.718158 3.810725 5.632542 2.951385 5.044769 16 C 1.733801 4.213763 7.179616 2.945740 4.276675 17 C 1.718290 6.315194 9.541097 4.988940 5.934746 18 C 2.539867 6.324915 8.794109 4.082493 5.337033 19 C 8.192382 11.533031 12.243057 7.958352 9.108465 20 C 3.986411 7.605958 9.487567 4.750120 6.028703 21 C 4.704836 8.678009 10.824957 6.059905 6.997623 22 C 6.079101 9.900931 11.617023 6.941193 7.896184 23 C 6.761243 10.172312 11.204409 6.743594 7.944720 24 C 6.292599 9.280470 9.918261 5.597353 7.105534 25 C 4.975582 7.967317 8.988706 4.468529 6.098959 26 C 5.263937 2.374410 3.622359 2.357770 2.979368 27 C 6.429023 3.622961 2.346722 2.644872 3.598291 28 C 7.599082 4.075525 1.344141 4.029201 4.599025 29 C 7.841483 3.614965 2.350916 4.942669 5.073446 30 C 6.920933 2.342438 3.607688 4.794671 4.652902 31 C 5.597112 1.355072 4.064876 3.684053 3.643525 32 H 8.058975 6.898845 6.640477 4.772343 3.124767 33 H 6.771307 3.358712 4.874761 4.246989 2.133572 34 H 4.134381 4.783026 5.735164 0.973789 3.225667 35 H 2.847533 2.274523 6.229383 3.356968 4.116893 36 H 2.454458 7.225629 10.619883 6.051560 6.859992 37 H 4.432772 8.680697 11.346375 6.560523 7.243679 38 H 6.778236 10.755081 12.655910 7.958129 8.734005 39 H 7.115186 9.726674 9.764484 5.786292 7.437919 40 H 4.914608 7.361997 7.996946 3.632326 5.622975 41 H 6.572214 4.511510 2.587584 2.245943 3.716728 42 H 8.875724 4.501293 2.595319 5.985942 6.035377 43 H 7.359341 2.554863 4.506132 5.764094 5.387024 44 H 4.133115 2.332363 6.141229 3.360036 2.075820 45 H 3.538626 3.866050 6.737698 2.712082 2.044542 46 H 4.209725 4.653215 5.518091 2.611990 5.165903 47 H 3.468464 4.386870 6.610254 3.936395 5.954362 48 H 4.613111 3.477450 4.914573 3.344808 5.238409 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463535 6.423293 0.000000 9 N 9.119354 11.211791 7.625023 0.000000 10 C 1.319968 1.359453 5.748556 9.901076 0.000000 11 C 2.203669 1.320927 5.644857 11.274791 2.087685 12 C 2.436569 3.601609 3.344877 9.963654 3.473486 13 C 3.302277 4.373938 2.956934 9.970913 4.272984 14 C 4.628627 5.867488 2.474808 10.038044 5.724822 15 C 5.747193 6.876469 3.182779 10.375912 6.759056 16 C 4.749464 6.432261 1.302664 8.885524 6.008346 17 C 6.071245 8.064661 2.305076 7.760392 7.389489 18 C 5.268298 7.374974 1.379602 6.862489 6.574208 19 C 8.195926 10.345228 6.482756 1.159722 9.063117 20 C 5.631874 7.860022 2.463300 5.387842 6.859888 21 C 6.515474 8.768340 3.726286 4.831168 7.705619 22 C 7.223459 9.478642 4.871049 3.508522 8.306532 23 C 7.149682 9.361719 5.079936 2.595355 8.136925 24 C 6.351305 8.513316 4.247552 3.509865 7.335865 25 C 5.541455 7.723412 2.868387 4.832663 6.656954 26 C 4.001392 4.279271 4.422367 11.313601 4.597166 27 C 4.343733 4.330988 5.190344 11.489897 4.673196 28 C 5.407622 4.864521 6.541480 12.805159 5.488061 29 C 6.101265 5.328105 7.210781 13.888586 6.167856 30 C 5.863473 5.282254 6.683044 13.752329 6.110219 31 C 4.881935 4.777070 5.351967 12.529901 5.373938 32 H 2.099047 2.151112 6.380582 9.615989 1.080750 33 H 3.231793 2.148227 6.121229 12.213071 3.147343 34 H 3.252165 4.995516 1.934768 8.132773 4.370290 35 H 5.106051 6.105082 3.316688 10.931868 6.142782 36 H 6.942080 8.962482 3.347690 7.717858 8.249517 37 H 6.879644 9.088914 4.065504 5.634823 8.096029 38 H 8.041456 10.281095 5.828099 3.490211 9.094638 39 H 6.614259 8.660615 4.887820 3.492648 7.475574 40 H 5.155031 7.220455 2.524856 5.646465 6.240682 41 H 4.134126 4.402968 4.941125 10.689962 4.475273 42 H 7.037859 6.035669 8.285592 14.891487 6.976627 43 H 6.662078 5.962707 7.441172 14.660995 6.884637 44 H 3.260871 3.971251 4.038599 10.877755 4.124570 45 H 2.517349 4.194792 2.735362 9.115609 3.752073 46 H 5.641566 6.902129 3.003007 9.652782 6.636842 47 H 6.653950 7.874218 3.486387 10.574999 7.729589 48 H 6.076737 6.861518 4.185442 11.332845 6.940280 11 12 13 14 15 11 C 0.000000 12 C 2.523360 0.000000 13 C 3.343333 1.553586 0.000000 14 C 4.761067 2.549749 1.563954 0.000000 15 C 5.837630 3.921411 2.559945 1.535497 0.000000 16 C 5.441431 2.967570 2.521358 1.506410 2.487576 17 C 7.218501 4.773851 4.810717 3.917152 4.684654 18 C 6.663153 4.354248 4.257293 3.669183 4.360304 19 C 10.320602 8.892721 8.892057 8.910692 9.277866 20 C 7.364745 5.317799 5.262684 4.931837 5.495666 21 C 8.333754 6.337620 6.493218 6.137936 6.787666 22 C 9.203468 7.409594 7.555659 7.334517 7.902962 23 C 9.205804 7.603730 7.590160 7.529054 7.943136 24 C 8.337636 6.779674 6.571983 6.589838 6.879532 25 C 7.374243 5.594047 5.324034 5.230310 5.568479 26 C 3.217949 2.512224 1.526222 2.538048 3.004129 27 C 3.598908 3.566863 2.532852 3.629336 3.682941 28 C 4.232863 4.701717 3.806332 4.779296 4.686431 29 C 4.541041 5.063387 4.350675 5.133842 5.128034 30 C 4.239535 4.382932 3.849012 4.427739 4.661057 31 C 3.582723 3.107833 2.563050 3.125051 3.626672 32 H 3.131149 4.459891 5.201363 6.633847 7.613413 33 H 1.080503 2.856352 3.533894 4.814191 5.835996 34 H 4.357567 2.650530 1.924607 2.493808 3.082592 35 H 4.878127 2.751528 2.166670 1.092227 2.154833 36 H 8.142960 5.731960 5.869751 4.953877 5.684603 37 H 8.572879 6.486199 6.781725 6.303524 7.067630 38 H 10.031672 8.262043 8.512135 8.264142 8.883650 39 H 8.590169 7.243215 6.917023 7.065325 7.216728 40 H 6.840661 5.127980 4.620630 4.608440 4.789492 41 H 3.899683 3.805986 2.724604 3.871235 3.833542 42 H 5.364647 6.107891 5.433514 6.185649 6.096205 43 H 4.897724 5.066029 4.698249 5.102184 5.374278 44 H 2.737955 1.090481 2.190016 2.810287 4.228784 45 H 3.309937 1.090374 2.180577 2.760254 4.196910 46 H 6.016435 4.218715 2.780141 2.168987 1.091969 47 H 6.795669 4.716251 3.511055 2.172042 1.092416 48 H 5.800377 4.242752 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735406 6.614059 5.702772 0.000000 20 C 3.596512 2.537574 1.474736 4.228121 0.000000 21 C 4.717049 3.035007 2.503597 3.719811 1.400103 22 C 5.972991 4.411786 3.775534 2.453635 2.420829 23 C 6.316695 5.203014 4.267147 1.435633 2.792488 24 C 5.538191 4.939115 3.764695 2.454221 2.420796 25 C 4.155488 3.756470 2.486749 3.720701 1.399683 26 C 3.866613 6.243176 5.749878 10.263730 6.751848 27 C 4.882794 7.242291 6.557770 10.505689 7.368167 28 C 6.138543 8.535953 7.911790 11.842157 8.749804 29 C 6.585627 8.990985 8.552687 12.886084 9.541932 30 C 5.873678 8.212559 7.955522 12.698473 9.081166 31 C 4.527065 6.846622 6.598049 11.454777 7.748054 32 H 6.802824 8.005362 7.101934 8.873235 7.178210 33 H 5.698868 7.611625 7.191973 11.227979 8.045579 34 H 2.460205 4.202809 3.182935 7.075779 3.778210 35 H 2.119956 4.266536 4.328863 9.791094 5.699073 36 H 3.490069 1.079748 2.208443 6.611018 2.939615 37 H 4.822918 2.753725 2.729042 4.585019 2.160864 38 H 6.859961 5.077695 4.648960 2.674670 3.403797 39 H 6.179716 5.875570 4.633400 2.675693 3.403840 40 H 3.777654 4.022559 2.686044 4.594348 2.150581 41 H 4.905046 7.145918 6.287221 9.748837 6.910665 42 H 7.650944 10.058862 9.630634 13.905071 10.613971 43 H 6.516820 8.770534 8.654105 13.589165 9.854764 44 H 3.358743 5.097482 4.952767 9.790353 6.060751 45 H 2.576698 3.927769 3.506620 8.031620 4.421941 46 H 2.771951 4.807625 4.203923 8.591813 5.104250 47 H 2.697761 4.501691 4.416742 9.467360 5.611228 48 H 3.440291 5.716862 5.413121 10.250988 6.539243 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413992 2.788852 2.407824 1.386157 0.000000 26 C 8.007720 9.045044 9.002080 7.908983 6.706105 27 C 8.682588 9.585818 9.343947 8.138479 7.062347 28 C 10.065801 10.969287 10.704903 9.479442 8.427538 29 C 10.820276 11.823432 11.686069 10.516205 9.382865 30 C 10.294238 11.397775 11.422891 10.347118 9.124387 31 C 8.937383 10.065211 10.150210 9.124869 7.869890 32 H 7.934060 8.366424 8.091770 7.344645 6.857692 33 H 9.044085 10.000925 10.060954 9.174115 8.127662 34 H 5.096706 5.982576 5.822333 4.712980 3.531795 35 H 6.793284 8.061555 8.386361 7.535074 6.162638 36 H 2.942411 4.261605 5.272020 5.280606 4.280605 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243839 9.032162 8.658319 7.400121 6.425781 42 H 11.898369 12.890430 12.725172 11.535726 10.424237 43 H 11.020674 12.176374 12.284975 11.255669 10.000240 44 H 6.998062 8.150557 8.471348 7.718924 6.494557 45 H 5.340357 6.428703 6.725341 6.024582 4.850980 46 H 6.463030 7.449954 7.320327 6.160269 4.928903 47 H 6.816738 7.973836 8.116453 7.143495 5.827413 48 H 7.844774 8.946909 8.939121 7.825567 6.543417 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428751 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720768 2.393900 1.384248 32 H 5.568981 5.504431 6.286868 7.056113 7.107624 33 H 3.042138 3.525362 3.900339 3.889649 3.446320 34 H 3.197067 3.608713 4.993202 5.876817 5.635321 35 H 2.757492 4.039226 4.997816 5.054429 4.098312 36 H 7.296717 8.317401 9.605973 10.030513 9.207536 37 H 8.305211 9.120669 10.489316 11.129262 10.478927 38 H 10.016289 10.601814 11.986091 12.810030 12.338654 39 H 8.136870 8.182126 9.470318 10.600018 10.572440 40 H 5.901629 6.143166 7.486772 8.491160 8.323736 41 H 2.145775 1.081632 2.146208 3.402929 3.867556 42 H 3.907845 3.404512 2.147308 1.083162 2.162454 43 H 3.409950 3.868945 3.377690 2.162441 1.083413 44 H 2.749632 3.988857 4.923836 4.982592 4.054677 45 H 3.461235 4.469555 5.690292 6.120793 5.429627 46 H 3.332309 3.678658 4.771967 5.477864 5.250111 47 H 4.010976 4.743630 5.668215 5.992053 5.428105 48 H 2.669220 3.205928 3.957837 4.273122 3.878592 31 32 33 34 35 31 C 0.000000 32 H 6.412088 0.000000 33 H 2.986770 4.162024 0.000000 34 H 4.435335 5.005948 4.923321 0.000000 35 H 2.822681 7.125945 4.725409 3.495775 0.000000 36 H 7.844043 8.817907 8.541699 5.242703 5.211692 37 H 9.100131 8.391430 9.217632 5.626986 6.805708 38 H 10.991567 9.111972 10.833770 7.003207 8.928568 39 H 9.426400 7.393661 9.452240 4.998813 8.072908 40 H 7.127073 6.506876 7.553234 2.756925 5.623721 41 H 3.366901 5.161768 4.103505 3.168207 4.521882 42 H 3.386795 7.816350 4.651757 6.930085 6.061906 43 H 2.135448 7.900976 3.968646 6.556969 4.570891 44 H 2.818306 5.160010 2.703217 3.631383 2.566292 45 H 4.112559 4.600479 3.799737 2.536926 3.068881 46 H 4.259891 7.383611 6.171669 2.653761 3.061275 47 H 4.434645 8.582877 6.759380 3.896680 2.513797 48 H 3.079047 7.835375 5.638557 3.748027 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336617 0.000000 38 H 4.727048 2.458059 0.000000 39 H 6.291067 4.956791 4.302383 0.000000 40 H 4.746646 4.297492 4.956273 2.472722 0.000000 41 H 8.221650 8.793487 10.070461 7.341236 5.461883 42 H 11.094483 12.212351 13.881495 11.578882 9.512878 43 H 9.716336 11.121538 13.085408 11.533498 9.241252 44 H 5.987779 7.000866 8.946969 8.243651 6.076254 45 H 4.833499 5.444947 7.240895 6.599626 4.560007 46 H 5.818590 6.900639 8.477176 6.381457 4.041121 47 H 5.393742 7.007631 8.908095 7.554429 5.156233 48 H 6.714702 8.126301 9.937627 8.086877 5.700804 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950553 2.519189 0.000000 44 H 4.471390 5.979414 4.534687 0.000000 45 H 4.538827 7.175898 6.085586 1.772360 0.000000 46 H 3.518040 6.438093 6.084765 4.762064 4.408653 47 H 4.912253 6.911921 6.008890 4.910526 4.851419 48 H 3.563486 5.174693 4.577237 4.425574 4.754905 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321117 0.0729816 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5291907899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4867367218 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000035 0.000001 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1283 225. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2345 2291. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000315 0.000001448 0.000001038 2 9 0.000000240 0.000001752 0.000000970 3 9 -0.000001309 -0.000000077 -0.000000393 4 8 -0.000000693 0.000000151 -0.000000546 5 7 0.000001731 -0.000000644 0.000000119 6 7 0.000000803 -0.000000446 -0.000000176 7 7 0.000002147 -0.000001258 -0.000000390 8 7 0.000000262 0.000000055 0.000000228 9 7 -0.000000152 -0.000003022 -0.000001850 10 6 0.000001888 -0.000001635 0.000000038 11 6 0.000001137 -0.000000200 0.000000572 12 6 0.000000635 0.000000454 0.000000616 13 6 0.000000206 0.000000485 0.000000025 14 6 -0.000000604 0.000000784 0.000000381 15 6 -0.000001092 0.000001326 0.000000263 16 6 -0.000000728 0.000001351 0.000000233 17 6 0.000000102 0.000000815 0.000000543 18 6 -0.000000445 0.000000340 0.000000150 19 6 -0.000000332 -0.000002324 -0.000001631 20 6 0.000000072 -0.000000603 -0.000000270 21 6 0.000000333 -0.000000604 -0.000000134 22 6 0.000000432 -0.000001481 -0.000000737 23 6 -0.000000126 -0.000001798 -0.000001140 24 6 -0.000000311 -0.000001630 -0.000000774 25 6 -0.000000718 -0.000000897 -0.000000779 26 6 -0.000000287 0.000000500 0.000000429 27 6 -0.000001000 0.000000253 0.000000270 28 6 -0.000000461 0.000000267 -0.000000276 29 6 -0.000000708 0.000000962 0.000000439 30 6 -0.000000383 0.000001412 0.000001000 31 6 0.000000351 0.000001187 0.000000768 32 1 0.000001946 -0.000002005 -0.000000578 33 1 0.000001449 -0.000000019 0.000000499 34 1 -0.000000324 -0.000000335 -0.000000366 35 1 -0.000000178 0.000001517 0.000000910 36 1 0.000000346 0.000000997 0.000000527 37 1 0.000000596 -0.000000296 0.000000031 38 1 0.000000572 -0.000001476 -0.000000661 39 1 -0.000000910 -0.000001922 -0.000001530 40 1 -0.000000811 -0.000000740 -0.000000902 41 1 -0.000000758 -0.000000372 -0.000000474 42 1 -0.000000729 0.000001076 0.000000337 43 1 0.000000074 0.000001876 0.000001061 44 1 0.000001277 0.000000835 0.000000949 45 1 0.000001180 0.000000076 0.000000445 46 1 -0.000001734 0.000000745 -0.000000122 47 1 -0.000001738 0.000001649 0.000000484 48 1 -0.000001563 0.000001468 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003022 RMS 0.000000969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000955 RMS 0.000000227 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= -9.09D-12 DEPred=-4.65D-11 R= 1.96D-01 Trust test= 1.96D-01 RLast= 8.03D-05 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00107 0.00250 0.00336 0.00374 0.00768 Eigenvalues --- 0.00903 0.01200 0.01335 0.01608 0.01701 Eigenvalues --- 0.01800 0.01897 0.02019 0.02102 0.02105 Eigenvalues --- 0.02155 0.02168 0.02191 0.02202 0.02204 Eigenvalues --- 0.02216 0.02225 0.02226 0.02243 0.02251 Eigenvalues --- 0.02254 0.02273 0.02277 0.02287 0.02435 Eigenvalues --- 0.02495 0.02594 0.02983 0.03471 0.04295 Eigenvalues --- 0.04546 0.05162 0.05384 0.05559 0.05628 Eigenvalues --- 0.05890 0.06046 0.06550 0.06576 0.07373 Eigenvalues --- 0.08162 0.08384 0.08594 0.09426 0.12635 Eigenvalues --- 0.14152 0.15711 0.15805 0.15965 0.15998 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16011 Eigenvalues --- 0.16021 0.16070 0.16315 0.17079 0.18606 Eigenvalues --- 0.18932 0.19542 0.20508 0.21686 0.22062 Eigenvalues --- 0.22749 0.22954 0.23437 0.23757 0.23844 Eigenvalues --- 0.24285 0.24702 0.24764 0.24950 0.25001 Eigenvalues --- 0.25064 0.25136 0.25748 0.26007 0.26550 Eigenvalues --- 0.27950 0.28899 0.29391 0.30433 0.30808 Eigenvalues --- 0.31570 0.33028 0.34290 0.34581 0.34605 Eigenvalues --- 0.34660 0.34810 0.34996 0.35084 0.35357 Eigenvalues --- 0.35469 0.35507 0.35560 0.35588 0.35615 Eigenvalues --- 0.35735 0.35891 0.35969 0.36121 0.36408 Eigenvalues --- 0.39170 0.40243 0.40793 0.42111 0.42532 Eigenvalues --- 0.42955 0.43863 0.45151 0.45869 0.46782 Eigenvalues --- 0.46791 0.47080 0.47236 0.47617 0.47844 Eigenvalues --- 0.48059 0.48378 0.50103 0.52029 0.52973 Eigenvalues --- 0.53161 0.53285 0.54238 0.55792 0.59540 Eigenvalues --- 0.64407 0.67466 1.28311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.62719308D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.56540 0.78026 -0.17945 -0.24604 0.07982 Iteration 1 RMS(Cart)= 0.00003140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84020 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95544 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86212 0.00000 0.00000 0.00000 0.00000 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11151 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 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Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.133838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992421 7.926267 6.674481 2 9 0 -2.012810 10.810202 2.836204 3 9 0 2.405681 9.478112 -0.005482 4 8 0 1.073166 8.394345 4.464429 5 7 0 1.118383 11.165206 5.087057 6 7 0 2.145397 10.901986 5.926396 7 7 0 2.710383 12.537582 4.470278 8 7 0 -0.510281 7.358254 6.485309 9 7 0 3.788275 4.284543 11.982188 10 6 0 3.071120 11.749471 5.517589 11 6 0 1.475768 12.135527 4.227534 12 6 0 -0.105447 10.395134 5.143034 13 6 0 -0.065138 9.168713 4.190196 14 6 0 -1.364587 8.317172 4.369815 15 6 0 -1.370796 7.101476 3.431841 16 6 0 -1.497899 7.857758 5.798255 17 6 0 -2.208671 7.236067 8.038988 18 6 0 -0.890100 7.008177 7.764561 19 6 0 2.997583 4.747232 11.271076 20 6 0 0.110569 6.431331 8.681488 21 6 0 -0.107808 6.401568 10.064136 22 6 0 0.833095 5.847180 10.916916 23 6 0 2.017927 5.319323 10.391288 24 6 0 2.251959 5.351885 9.012396 25 6 0 1.301720 5.905083 8.168328 26 6 0 0.058995 9.653599 2.748380 27 6 0 1.184430 9.329540 1.992911 28 6 0 1.307923 9.805459 0.697714 29 6 0 0.345561 10.605361 0.104154 30 6 0 -0.782874 10.935013 0.846555 31 6 0 -0.904606 10.458181 2.140369 32 1 0 4.038786 11.805471 5.995611 33 1 0 0.813990 12.512981 3.461333 34 1 0 0.913094 7.954398 5.318296 35 1 0 -2.220328 8.953368 4.133337 36 1 0 -2.757001 7.022382 8.944266 37 1 0 -1.011029 6.829440 10.485057 38 1 0 0.658646 5.829527 11.986527 39 1 0 3.171174 4.943562 8.608248 40 1 0 1.476993 5.926940 7.099252 41 1 0 1.959544 8.711330 2.425280 42 1 0 0.477161 10.960376 -0.910680 43 1 0 -1.567720 11.557579 0.433986 44 1 0 -0.945210 11.045635 4.896471 45 1 0 -0.213806 10.059724 6.174864 46 1 0 -0.489609 6.482507 3.612902 47 1 0 -2.265646 6.497502 3.598674 48 1 0 -1.362898 7.423539 2.388149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899907 0.000000 3 F 8.727521 5.419659 0.000000 4 O 4.651067 4.243905 4.788553 0.000000 5 N 5.468944 3.872562 5.517008 2.840313 0.000000 6 N 5.984289 5.181544 6.105927 3.094397 1.352232 7 N 7.657983 5.287966 5.430067 4.454989 2.190501 8 N 2.553320 5.243044 7.424755 2.768528 4.370416 9 N 9.349425 12.644597 13.137312 8.987714 10.100232 10 C 7.260979 5.823950 6.008843 4.044482 2.083243 11 C 6.608338 3.982771 5.083800 3.770232 1.344629 12 C 4.095760 3.021883 5.801198 2.419253 1.447033 13 C 4.035384 2.884650 4.878974 1.403775 2.488186 14 C 2.848532 2.997892 5.891173 2.440808 3.845891 15 C 3.718152 3.810724 5.632528 2.951389 5.044766 16 C 1.733800 4.213764 7.179612 2.945741 4.276675 17 C 1.718290 6.315201 9.541095 4.988941 5.934755 18 C 2.539866 6.324917 8.794106 4.082493 5.337033 19 C 8.192381 11.533027 12.243052 7.958346 9.108451 20 C 3.986410 7.605958 9.487563 4.750117 6.028698 21 C 4.704834 8.678023 10.824969 6.059916 6.997650 22 C 6.079098 9.900943 11.617033 6.941202 7.896205 23 C 6.761243 10.172310 11.204405 6.743589 7.944708 24 C 6.292600 9.280454 9.918241 5.597332 7.105490 25 C 4.975582 7.967300 8.988684 4.468505 6.098913 26 C 5.263941 2.374409 3.622359 2.357771 2.979375 27 C 6.429024 3.622961 2.346722 2.644875 3.598301 28 C 7.599082 4.075526 1.344140 4.029204 4.599040 29 C 7.841484 3.614965 2.350916 4.942671 5.073461 30 C 6.920936 2.342439 3.607688 4.794672 4.652916 31 C 5.597118 1.355072 4.064875 3.684054 3.643535 32 H 8.058968 6.898857 6.640538 4.772337 3.124766 33 H 6.771338 3.358726 4.874702 4.246944 2.133572 34 H 4.134378 4.783023 5.735166 0.973789 3.225663 35 H 2.847538 2.274522 6.229377 3.356968 4.116893 36 H 2.454457 7.225637 10.619881 6.051562 6.860004 37 H 4.432769 8.680725 11.346399 6.560546 7.243733 38 H 6.778233 10.755102 12.655930 7.958146 8.734043 39 H 7.115187 9.726647 9.764449 5.786258 7.437849 40 H 4.914611 7.361967 7.996907 3.632280 5.622896 41 H 6.572213 4.511509 2.587584 2.245946 3.716735 42 H 8.875724 4.501294 2.595319 5.985944 6.035393 43 H 7.359346 2.554863 4.506132 5.764095 5.387038 44 H 4.133140 2.332359 6.141233 3.360036 2.075823 45 H 3.538638 3.866042 6.737704 2.712079 2.044540 46 H 4.209724 4.653209 5.518066 2.611990 5.165893 47 H 3.468452 4.386875 6.610239 3.936395 5.954359 48 H 4.613103 3.477445 4.914562 3.344818 5.238409 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463524 6.423275 0.000000 9 N 9.119332 11.211749 7.625022 0.000000 10 C 1.319968 1.359453 5.748539 9.901035 0.000000 11 C 2.203669 1.320926 5.644845 11.274764 2.087685 12 C 2.436566 3.601608 3.344881 9.963655 3.473485 13 C 3.302286 4.373928 2.956933 9.970910 4.272984 14 C 4.628628 5.867481 2.474808 10.038043 5.724819 15 C 5.747200 6.876455 3.182780 10.375913 6.759055 16 C 4.749458 6.432256 1.302665 8.885523 6.008338 17 C 6.071237 8.064666 2.305076 7.760392 7.389483 18 C 5.268286 7.374964 1.379602 6.862488 6.574192 19 C 8.195903 10.345187 6.482755 1.159722 9.063077 20 C 5.631857 7.860002 2.463300 5.387842 6.859864 21 C 6.515488 8.768359 3.726290 4.831168 7.705630 22 C 7.223468 9.478652 4.871052 3.508522 8.306535 23 C 7.149660 9.361684 5.079936 2.595354 8.136888 24 C 6.351250 8.513239 4.247547 3.509865 7.335789 25 C 5.541398 7.723339 2.868381 4.832663 6.656881 26 C 4.001417 4.279270 4.422366 11.313598 4.597183 27 C 4.343772 4.330983 5.190341 11.489894 4.673223 28 C 5.407666 4.864528 6.541477 12.805156 5.488100 29 C 6.101304 5.328124 7.210778 13.888583 6.167896 30 C 5.863502 5.282276 6.683042 13.752326 6.110251 31 C 4.881956 4.777084 5.351966 12.529898 5.373960 32 H 2.099047 2.151112 6.380561 9.615936 1.080750 33 H 3.231793 2.148227 6.121220 12.213048 3.147343 34 H 3.252173 4.995493 1.934762 8.132771 4.370282 35 H 5.106049 6.105083 3.316688 10.931867 6.142782 36 H 6.942073 8.962494 3.347691 7.717860 8.249514 37 H 6.879684 9.088969 4.065511 5.634822 8.096072 38 H 8.041483 10.281130 5.828104 3.490211 9.094664 39 H 6.614180 8.660501 4.887814 3.492648 7.475465 40 H 5.154943 7.220342 2.524845 5.646464 6.240574 41 H 4.134167 4.402952 4.941122 10.689958 4.475296 42 H 7.037900 6.035691 8.285588 14.891483 6.976671 43 H 6.662102 5.962736 7.441170 14.660992 6.884669 44 H 3.260864 3.971260 4.038607 10.877758 4.124570 45 H 2.517336 4.194791 2.735364 9.115613 3.752065 46 H 5.641570 6.902100 3.003012 9.652786 6.636831 47 H 6.653952 7.874206 3.486382 10.574992 7.729584 48 H 6.076753 6.861509 4.185444 11.332849 6.940287 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 C 3.343318 1.553586 0.000000 14 C 4.761060 2.549750 1.563954 0.000000 15 C 5.837613 3.921412 2.559945 1.535497 0.000000 16 C 5.441431 2.967577 2.521360 1.506411 2.487575 17 C 7.218516 4.773867 4.810722 3.917154 4.684650 18 C 6.663153 4.354258 4.257295 3.669183 4.360302 19 C 10.320577 8.892721 8.892054 8.910690 9.277867 20 C 7.364735 5.317806 5.262683 4.931836 5.495665 21 C 8.333782 6.337651 6.493233 6.137941 6.787661 22 C 9.203487 7.409620 7.555671 7.334521 7.902958 23 C 9.205783 7.603732 7.590158 7.529053 7.943136 24 C 8.337576 6.779652 6.571965 6.589832 6.879536 25 C 7.374184 5.594022 5.324014 5.230303 5.568484 26 C 3.217936 2.512226 1.526223 2.538045 3.004123 27 C 3.598886 3.566867 2.532853 3.629331 3.682929 28 C 4.232850 4.701722 3.806333 4.779292 4.686418 29 C 4.541040 5.063390 4.350676 5.133837 5.128021 30 C 4.239542 4.382933 3.849012 4.427735 4.661047 31 C 3.582727 3.107833 2.563050 3.125049 3.626666 32 H 3.131149 4.459889 5.201366 6.633844 7.613414 33 H 1.080502 2.856354 3.533870 4.814182 5.835970 34 H 4.357545 2.650534 1.924606 2.493803 3.082588 35 H 4.878129 2.751527 2.166668 1.092227 2.154833 36 H 8.142982 5.731977 5.869757 4.953877 5.684598 37 H 8.572941 6.486252 6.781754 6.303534 7.067623 38 H 10.031714 8.262082 8.512156 8.264148 8.883644 39 H 8.590077 7.243175 6.916994 7.065316 7.216736 40 H 6.840564 5.127929 4.620591 4.608428 4.789503 41 H 3.899652 3.805991 2.724604 3.871230 3.833531 42 H 5.364647 6.107895 5.433515 6.185644 6.096191 43 H 4.897739 5.066029 4.698249 5.102181 5.374270 44 H 2.737970 1.090481 2.190020 2.810294 4.228789 45 H 3.309941 1.090374 2.180575 2.760251 4.196908 46 H 6.016404 4.218712 2.780135 2.168987 1.091969 47 H 6.795658 4.716252 3.511054 2.172042 1.092416 48 H 5.800361 4.242752 2.824391 2.173841 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735406 6.614059 5.702771 0.000000 20 C 3.596512 2.537574 1.474736 4.228121 0.000000 21 C 4.717052 3.035002 2.503597 3.719810 1.400103 22 C 5.972993 4.411782 3.775534 2.453634 2.420829 23 C 6.316695 5.203014 4.267147 1.435633 2.792488 24 C 5.538189 4.939118 3.764695 2.454220 2.420796 25 C 4.155485 3.756474 2.486749 3.720700 1.399683 26 C 3.866613 6.243180 5.749879 10.263727 6.751847 27 C 4.882793 7.242292 6.557769 10.505685 7.368165 28 C 6.138541 8.535953 7.911789 11.842153 8.749802 29 C 6.585625 8.990987 8.552686 12.886080 9.541930 30 C 5.873677 8.212562 7.955523 12.698470 9.081166 31 C 4.527066 6.846628 6.598051 11.454774 7.748054 32 H 6.802813 8.005346 7.101910 8.873183 7.178176 33 H 5.698871 7.611650 7.191978 11.227957 8.045575 34 H 2.460201 4.202806 3.182932 7.075776 3.778206 35 H 2.119957 4.266541 4.328864 9.791093 5.699073 36 H 3.490069 1.079748 2.208445 6.611020 2.939618 37 H 4.822924 2.753715 2.729042 4.585018 2.160864 38 H 6.859965 5.077689 4.648959 2.674670 3.403797 39 H 6.179712 5.875574 4.633399 2.675693 3.403840 40 H 3.777649 4.022566 2.686045 4.594347 2.150581 41 H 4.905044 7.145917 6.287219 9.748832 6.910662 42 H 7.650941 10.058863 9.630633 13.905066 10.613969 43 H 6.516819 8.770538 8.654106 13.589162 9.854763 44 H 3.358755 5.097504 4.952781 9.790357 6.060761 45 H 2.576700 3.927784 3.506630 8.031624 4.421948 46 H 2.771954 4.807625 4.203926 8.591817 5.104253 47 H 2.697756 4.501679 4.416733 9.467353 5.611219 48 H 3.440290 5.716858 5.413121 10.250991 6.539244 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788636 2.426044 1.398990 0.000000 25 C 2.413992 2.788852 2.407824 1.386157 0.000000 26 C 8.007735 9.045056 9.002078 7.908965 6.706085 27 C 8.682601 9.585829 9.343944 8.138459 7.062325 28 C 10.065815 10.969299 10.704900 9.479423 8.427517 29 C 10.820290 11.823443 11.686066 10.516185 9.382845 30 C 10.294252 11.397788 11.422888 10.347100 9.124368 31 C 8.937398 10.065223 10.150208 9.124852 7.869872 32 H 7.934060 8.366417 8.091722 7.344557 6.857610 33 H 9.044119 10.000949 10.060937 9.174058 8.127607 34 H 5.096717 5.982585 5.822330 4.712962 3.531772 35 H 6.793291 8.061560 8.386361 7.535068 6.162632 36 H 2.942404 4.261601 5.272023 5.280614 4.280614 37 H 1.084462 2.133573 3.385827 3.872853 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391063 2.142751 1.083570 41 H 8.243851 9.032172 8.658314 7.400100 6.425758 42 H 11.898382 12.890442 12.725169 11.535706 10.424216 43 H 11.020689 12.176387 12.284973 11.255652 10.000223 44 H 6.998097 8.150586 8.471354 7.718906 6.494538 45 H 5.340392 6.428732 6.725346 6.024561 4.850956 46 H 6.463029 7.449953 7.320331 6.160279 4.928913 47 H 6.816719 7.973818 8.116446 7.143499 5.827418 48 H 7.844773 8.946908 8.939124 7.825573 6.543423 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385383 0.000000 29 C 2.824873 2.428750 1.385026 0.000000 30 C 2.442888 2.786030 2.381067 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393899 1.384247 32 H 5.569004 5.504470 6.286921 7.056164 7.107664 33 H 3.042103 3.525307 3.900287 3.889614 3.446306 34 H 3.197067 3.608714 4.993204 5.876817 5.635321 35 H 2.757489 4.039221 4.997811 5.054423 4.098307 36 H 7.296721 8.317403 9.605974 10.030515 9.207539 37 H 8.305239 9.120695 10.489343 11.129289 10.478955 38 H 10.016310 10.601834 11.986112 12.810051 12.338676 39 H 8.136840 8.182092 9.470285 10.599985 10.572410 40 H 5.901592 6.143125 7.486733 8.491123 8.323701 41 H 2.145775 1.081632 2.146208 3.402928 3.867557 42 H 3.907845 3.404511 2.147308 1.083163 2.162454 43 H 3.409950 3.868945 3.377691 2.162441 1.083413 44 H 2.749634 3.988861 4.923841 4.982594 4.054678 45 H 3.461235 4.469559 5.690297 6.120795 5.429626 46 H 3.332295 3.678637 4.771944 5.477842 5.250095 47 H 4.010972 4.743620 5.668204 5.992043 5.428100 48 H 2.669215 3.205921 3.957826 4.273109 3.878580 31 32 33 34 35 31 C 0.000000 32 H 6.412115 0.000000 33 H 2.986758 4.162024 0.000000 34 H 4.435334 5.005943 4.923292 0.000000 35 H 2.822677 7.125944 4.725412 3.495770 0.000000 36 H 7.844049 8.817893 8.541733 5.242701 5.211695 37 H 9.100160 8.391463 9.217702 5.627007 6.805720 38 H 10.991589 9.111988 10.833818 7.003222 8.928576 39 H 9.426371 7.393539 9.452151 4.998784 8.072898 40 H 7.127039 6.506760 7.553142 2.756877 5.623709 41 H 3.366900 5.161804 4.103444 3.168208 4.521877 42 H 3.386795 7.816407 4.651724 6.930085 6.061900 43 H 2.135448 7.901014 3.968647 6.556968 4.570887 44 H 2.818307 5.160008 2.703241 3.631388 2.566297 45 H 4.112557 4.600468 3.799747 2.536930 3.068874 46 H 4.259878 7.383604 6.171626 2.653754 3.061274 47 H 4.434643 8.582872 6.759364 3.896670 2.513801 48 H 3.079038 7.835387 5.638526 3.748028 2.474115 36 37 38 39 40 36 H 0.000000 37 H 2.336596 0.000000 38 H 4.727039 2.458059 0.000000 39 H 6.291078 4.956791 4.302383 0.000000 40 H 4.746660 4.297492 4.956273 2.472722 0.000000 41 H 8.221650 8.793511 10.070480 7.341200 5.461840 42 H 11.094484 12.212378 13.881516 11.578849 9.512841 43 H 9.716340 11.121566 13.085430 11.533468 9.241219 44 H 5.987804 7.000923 8.947012 8.243616 6.076211 45 H 4.833516 5.445004 7.240937 6.599589 4.559956 46 H 5.818589 6.900635 8.477173 6.381470 4.041140 47 H 5.393727 7.007604 8.908072 7.554440 5.156251 48 H 6.714695 8.126297 9.937624 8.086886 5.700814 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950553 2.519190 0.000000 44 H 4.471394 5.979416 4.534686 0.000000 45 H 4.538832 7.175900 6.085583 1.772359 0.000000 46 H 3.518018 6.438071 6.084751 4.762065 4.408651 47 H 4.912241 6.911910 6.008888 4.910533 4.851415 48 H 3.563482 5.174679 4.577225 4.425576 4.754902 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774316 1.771404 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321115 0.0729817 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5295959039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4871418015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000033 -0.000006 0.000011 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2599 2507. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000041 0.000001655 0.000000658 2 9 0.000000398 0.000001664 0.000000659 3 9 -0.000001016 -0.000000164 -0.000000634 4 8 -0.000000557 -0.000000603 -0.000000342 5 7 0.000001633 0.000000015 -0.000000433 6 7 0.000001572 -0.000000634 -0.000000242 7 7 0.000002092 -0.000001113 -0.000000260 8 7 -0.000000509 0.000000322 0.000000451 9 7 -0.000000435 -0.000002763 -0.000002095 10 6 0.000001779 -0.000001734 0.000000273 11 6 0.000001181 -0.000000313 0.000001012 12 6 -0.000000012 -0.000000475 0.000000718 13 6 -0.000000189 0.000001361 -0.000000197 14 6 -0.000000895 0.000000420 0.000000800 15 6 -0.000000865 0.000001629 0.000000447 16 6 0.000000036 0.000001312 0.000000217 17 6 -0.000000127 0.000000924 0.000000288 18 6 0.000000087 0.000000151 -0.000000158 19 6 0.000000270 -0.000002846 -0.000001069 20 6 0.000000135 -0.000000619 0.000000012 21 6 0.000000303 -0.000000593 -0.000000397 22 6 0.000000723 -0.000001383 -0.000000799 23 6 -0.000000539 -0.000001476 -0.000001326 24 6 -0.000000403 -0.000001747 -0.000000839 25 6 -0.000000668 -0.000001034 -0.000000778 26 6 -0.000000298 0.000000299 0.000000762 27 6 -0.000000577 0.000000123 -0.000000159 28 6 -0.000000982 0.000000304 0.000000609 29 6 -0.000000618 0.000001000 0.000000091 30 6 -0.000000144 0.000001425 0.000000834 31 6 -0.000000101 0.000001511 0.000001238 32 1 0.000001989 -0.000001894 -0.000000673 33 1 0.000001397 0.000000009 0.000000491 34 1 -0.000000080 -0.000000024 -0.000000610 35 1 -0.000000356 0.000001539 0.000000976 36 1 0.000000490 0.000001013 0.000000599 37 1 0.000000661 -0.000000166 0.000000114 38 1 0.000000643 -0.000001341 -0.000000558 39 1 -0.000000927 -0.000002083 -0.000001542 40 1 -0.000000891 -0.000000878 -0.000000834 41 1 -0.000000777 -0.000000388 -0.000000491 42 1 -0.000000830 0.000001109 0.000000445 43 1 0.000000060 0.000001913 0.000001033 44 1 0.000001383 0.000000866 0.000000676 45 1 0.000001193 0.000000237 0.000000571 46 1 -0.000001847 0.000000649 -0.000000218 47 1 -0.000001847 0.000001511 0.000000398 48 1 -0.000001574 0.000001306 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002846 RMS 0.000000993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000942 RMS 0.000000189 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= 2.46D-11 DEPred=-8.13D-11 R=-3.02D-01 Trust test=-3.02D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00219 0.00293 0.00336 0.00600 0.00865 Eigenvalues --- 0.00905 0.01189 0.01421 0.01598 0.01690 Eigenvalues --- 0.01799 0.01919 0.02034 0.02086 0.02111 Eigenvalues --- 0.02155 0.02171 0.02191 0.02200 0.02208 Eigenvalues --- 0.02214 0.02222 0.02235 0.02242 0.02248 Eigenvalues --- 0.02270 0.02273 0.02283 0.02308 0.02431 Eigenvalues --- 0.02488 0.02613 0.02973 0.03247 0.04353 Eigenvalues --- 0.04543 0.05109 0.05389 0.05538 0.05612 Eigenvalues --- 0.05689 0.06041 0.06497 0.06552 0.07155 Eigenvalues --- 0.07736 0.08361 0.08430 0.09604 0.12620 Eigenvalues --- 0.14370 0.15626 0.15776 0.15901 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16013 Eigenvalues --- 0.16018 0.16049 0.16166 0.17186 0.18105 Eigenvalues --- 0.18677 0.19454 0.21500 0.22051 0.22164 Eigenvalues --- 0.22775 0.22950 0.23329 0.23573 0.23995 Eigenvalues --- 0.24225 0.24602 0.24796 0.24916 0.24977 Eigenvalues --- 0.24999 0.25224 0.25864 0.26522 0.26528 Eigenvalues --- 0.28108 0.29222 0.29454 0.30275 0.31075 Eigenvalues --- 0.32402 0.32981 0.34396 0.34520 0.34640 Eigenvalues --- 0.34747 0.34785 0.34825 0.35084 0.35381 Eigenvalues --- 0.35425 0.35506 0.35565 0.35579 0.35598 Eigenvalues --- 0.35697 0.35915 0.35989 0.36394 0.36851 Eigenvalues --- 0.39617 0.40245 0.41301 0.41930 0.42527 Eigenvalues --- 0.43036 0.43574 0.44696 0.45594 0.45880 Eigenvalues --- 0.46795 0.46915 0.47093 0.47323 0.47845 Eigenvalues --- 0.47989 0.48169 0.48867 0.50781 0.52170 Eigenvalues --- 0.53095 0.53528 0.54275 0.55831 0.59619 Eigenvalues --- 0.64146 0.67898 1.28251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.73344028D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.60329 0.13203 0.17590 0.04091 0.04788 Iteration 1 RMS(Cart)= 0.00001225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84020 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.773681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992419 7.926268 6.674481 2 9 0 -2.012816 10.810198 2.836192 3 9 0 2.405692 9.478116 -0.005471 4 8 0 1.073163 8.394347 4.464425 5 7 0 1.118378 11.165209 5.087057 6 7 0 2.145394 10.901990 5.926394 7 7 0 2.710373 12.537593 4.470281 8 7 0 -0.510279 7.358254 6.485309 9 7 0 3.788276 4.284537 11.982187 10 6 0 3.071113 11.749478 5.517589 11 6 0 1.475758 12.135537 4.227540 12 6 0 -0.105451 10.395134 5.143033 13 6 0 -0.065142 9.168714 4.190195 14 6 0 -1.364589 8.317170 4.369815 15 6 0 -1.370797 7.101473 3.431842 16 6 0 -1.497896 7.857758 5.798255 17 6 0 -2.208668 7.236068 8.038988 18 6 0 -0.890097 7.008177 7.764561 19 6 0 2.997584 4.747225 11.271075 20 6 0 0.110571 6.431329 8.681488 21 6 0 -0.107797 6.401584 10.064137 22 6 0 0.833107 5.847195 10.916917 23 6 0 2.017928 5.319317 10.391287 24 6 0 2.251950 5.351860 9.012393 25 6 0 1.301712 5.905060 8.168326 26 6 0 0.058993 9.653599 2.748380 27 6 0 1.184432 9.329542 1.992916 28 6 0 1.307930 9.805462 0.697720 29 6 0 0.345570 10.605362 0.104154 30 6 0 -0.782869 10.935012 0.846551 31 6 0 -0.904607 10.458180 2.140364 32 1 0 4.038781 11.805479 5.995609 33 1 0 0.813977 12.512991 3.461341 34 1 0 0.913098 7.954405 5.318296 35 1 0 -2.220332 8.953364 4.133338 36 1 0 -2.756998 7.022383 8.944267 37 1 0 -1.011010 6.829473 10.485060 38 1 0 0.658665 5.829557 11.986529 39 1 0 3.171157 4.943521 8.608243 40 1 0 1.476977 5.926904 7.099248 41 1 0 1.959545 8.711333 2.425287 42 1 0 0.477173 10.960376 -0.910679 43 1 0 -1.567714 11.557576 0.433977 44 1 0 -0.945214 11.045635 4.896468 45 1 0 -0.213811 10.059726 6.174863 46 1 0 -0.489613 6.482500 3.612906 47 1 0 -2.265649 6.497502 3.598673 48 1 0 -1.362895 7.423535 2.388150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899912 0.000000 3 F 8.727519 5.419659 0.000000 4 O 4.651065 4.243907 4.788545 0.000000 5 N 5.468940 3.872570 5.517001 2.840316 0.000000 6 N 5.984285 5.181552 6.105915 3.094399 1.352232 7 N 7.657979 5.287972 5.430063 4.454994 2.190501 8 N 2.553320 5.243051 7.424751 2.768529 4.370417 9 N 9.349426 12.644609 13.137304 8.987721 10.100239 10 C 7.260975 5.823957 6.008833 4.044486 2.083243 11 C 6.608333 3.982777 5.083802 3.770239 1.344628 12 C 4.095755 3.021892 5.801194 2.419254 1.447034 13 C 4.035381 2.884654 4.878972 1.403775 2.488187 14 C 2.848529 2.997897 5.891175 2.440808 3.845892 15 C 3.718151 3.810726 5.632533 2.951388 5.044768 16 C 1.733800 4.213771 7.179610 2.945739 4.276673 17 C 1.718290 6.315208 9.541091 4.988941 5.934753 18 C 2.539867 6.324925 8.794102 4.082494 5.337033 19 C 8.192382 11.533039 12.243045 7.958353 9.108458 20 C 3.986410 7.605968 9.487558 4.750121 6.028701 21 C 4.704835 8.678028 10.824957 6.059914 6.997640 22 C 6.079100 9.900949 11.617021 6.941201 7.896197 23 C 6.761243 10.172321 11.204398 6.743595 7.944715 24 C 6.292600 9.280471 9.918241 5.597346 7.105510 25 C 4.975582 7.967316 8.988685 4.468519 6.098934 26 C 5.263939 2.374410 3.622359 2.357768 2.979375 27 C 6.429021 3.622961 2.346722 2.644868 3.598297 28 C 7.599082 4.075526 1.344141 4.029197 4.599035 29 C 7.841486 3.614965 2.350916 4.942665 5.073458 30 C 6.920940 2.342438 3.607688 4.794668 4.652915 31 C 5.597120 1.355072 4.064876 3.684052 3.643536 32 H 8.058965 6.898864 6.640525 4.772341 3.124767 33 H 6.771332 3.358730 4.874711 4.246950 2.133571 34 H 4.134380 4.783029 5.735157 0.973789 3.225659 35 H 2.847534 2.274529 6.229383 3.356967 4.116895 36 H 2.454457 7.225644 10.619878 6.051562 6.860001 37 H 4.432771 8.680724 11.346383 6.560538 7.243711 38 H 6.778235 10.755104 12.655914 7.958141 8.734028 39 H 7.115187 9.726667 9.764454 5.786277 7.437880 40 H 4.914609 7.361987 7.996915 3.632304 5.622931 41 H 6.572208 4.511511 2.587584 2.245938 3.716731 42 H 8.875727 4.501293 2.595319 5.985938 6.035390 43 H 7.359352 2.554863 4.506132 5.764092 5.387039 44 H 4.133138 2.332368 6.141229 3.360036 2.075822 45 H 3.538633 3.866051 6.737700 2.712082 2.044540 46 H 4.209720 4.653214 5.518076 2.611993 5.165899 47 H 3.468453 4.386873 6.610245 3.936396 5.954362 48 H 4.613104 3.477445 4.914567 3.344813 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463524 6.423277 0.000000 9 N 9.119340 11.211758 7.625023 0.000000 10 C 1.319968 1.359453 5.748539 9.901045 0.000000 11 C 2.203669 1.320927 5.644847 11.274772 2.087685 12 C 2.436567 3.601609 3.344882 9.963661 3.473486 13 C 3.302287 4.373931 2.956934 9.970915 4.272987 14 C 4.628629 5.867484 2.474809 10.038045 5.724821 15 C 5.747201 6.876460 3.182779 10.375912 6.759058 16 C 4.749456 6.432255 1.302665 8.885524 6.008337 17 C 6.071235 8.064664 2.305076 7.760392 7.389480 18 C 5.268287 7.374965 1.379602 6.862489 6.574193 19 C 8.195912 10.345197 6.482756 1.159722 9.063087 20 C 5.631861 7.860006 2.463300 5.387842 6.859868 21 C 6.515477 8.768347 3.726288 4.831168 7.705618 22 C 7.223460 9.478643 4.871051 3.508522 8.306526 23 C 7.149667 9.361692 5.079937 2.595355 8.136897 24 C 6.351274 8.513265 4.247550 3.509865 7.335816 25 C 5.541423 7.723364 2.868385 4.832663 6.656907 26 C 4.001415 4.279273 4.422366 11.313601 4.597184 27 C 4.343764 4.330984 5.190339 11.489892 4.673219 28 C 5.407657 4.864525 6.541475 12.805152 5.488092 29 C 6.101297 5.328121 7.210778 13.888582 6.167890 30 C 5.863499 5.282275 6.683045 13.752330 6.110249 31 C 4.881956 4.777086 5.351970 12.529904 5.373960 32 H 2.099047 2.151112 6.380562 9.615947 1.080750 33 H 3.231792 2.148228 6.121221 12.213055 3.147344 34 H 3.252167 4.995491 1.934766 8.132775 4.370278 35 H 5.106051 6.105086 3.316689 10.931868 6.142785 36 H 6.942071 8.962490 3.347690 7.717860 8.249511 37 H 6.879659 9.088943 4.065507 5.634823 8.096045 38 H 8.041466 10.281111 5.828102 3.490210 9.094645 39 H 6.614216 8.660541 4.887817 3.492649 7.475507 40 H 5.154983 7.220383 2.524850 5.646465 6.240616 41 H 4.134158 4.402954 4.941117 10.689954 4.475292 42 H 7.037893 6.035688 8.285589 14.891481 6.976664 43 H 6.662102 5.962735 7.441175 14.660998 6.884668 44 H 3.260865 3.971258 4.038610 10.877766 4.124570 45 H 2.517338 4.194791 2.735365 9.115619 3.752066 46 H 5.641575 6.902111 3.003010 9.652784 6.636840 47 H 6.653954 7.874211 3.486386 10.574996 7.729588 48 H 6.076752 6.861513 4.185443 11.332847 6.940289 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 C 3.343322 1.553586 0.000000 14 C 4.761064 2.549750 1.563954 0.000000 15 C 5.837620 3.921413 2.559945 1.535497 0.000000 16 C 5.441430 2.967575 2.521359 1.506410 2.487575 17 C 7.218513 4.773864 4.810721 3.917152 4.684649 18 C 6.663153 4.354258 4.257296 3.669183 4.360301 19 C 10.320586 8.892728 8.892059 8.910693 9.277866 20 C 7.364739 5.317809 5.262687 4.931837 5.495664 21 C 8.333771 6.337643 6.493230 6.137940 6.787662 22 C 9.203479 7.409615 7.555669 7.334520 7.902958 23 C 9.205790 7.603738 7.590163 7.529054 7.943135 24 C 8.337599 6.779668 6.571977 6.589836 6.879534 25 C 7.374207 5.594039 5.324026 5.230308 5.568481 26 C 3.217942 2.512226 1.526222 2.538047 3.004126 27 C 3.598891 3.566864 2.532851 3.629332 3.682934 28 C 4.232853 4.701719 3.806331 4.779294 4.686423 29 C 4.541042 5.063389 4.350674 5.133841 5.128027 30 C 4.239545 4.382935 3.849012 4.427740 4.661053 31 C 3.582731 3.107835 2.563051 3.125053 3.626670 32 H 3.131149 4.459890 5.201369 6.633846 7.613417 33 H 1.080503 2.856353 3.533874 4.814186 5.835978 34 H 4.357545 2.650532 1.924607 2.493807 3.082593 35 H 4.878133 2.751528 2.166669 1.092227 2.154833 36 H 8.142977 5.731974 5.869755 4.953876 5.684596 37 H 8.572916 6.486234 6.781743 6.303529 7.067624 38 H 10.031697 8.262071 8.512150 8.264146 8.883645 39 H 8.590112 7.243199 6.917011 7.065322 7.216732 40 H 6.840602 5.127956 4.620611 4.608434 4.789498 41 H 3.899658 3.805987 2.724602 3.871230 3.833535 42 H 5.364649 6.107894 5.433514 6.185648 6.096197 43 H 4.897742 5.066032 4.698250 5.102187 5.374275 44 H 2.737966 1.090481 2.190019 2.810296 4.228790 45 H 3.309940 1.090374 2.180576 2.760252 4.196909 46 H 6.016417 4.218716 2.780140 2.168988 1.091969 47 H 6.795663 4.716253 3.511055 2.172041 1.092416 48 H 5.800367 4.242752 2.824390 2.173841 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735407 6.614060 5.702772 0.000000 20 C 3.596512 2.537574 1.474736 4.228121 0.000000 21 C 4.717051 3.035005 2.503598 3.719810 1.400103 22 C 5.972993 4.411784 3.775534 2.453634 2.420829 23 C 6.316695 5.203014 4.267147 1.435633 2.792488 24 C 5.538191 4.939117 3.764695 2.454220 2.420796 25 C 4.155487 3.756472 2.486749 3.720701 1.399683 26 C 3.866612 6.243179 5.749879 10.263730 6.751849 27 C 4.882790 7.242289 6.557766 10.505683 7.368162 28 C 6.138540 8.535951 7.911787 11.842150 8.749800 29 C 6.585627 8.990988 8.552686 12.886080 9.541930 30 C 5.873681 8.212566 7.955526 12.698473 9.081169 31 C 4.527069 6.846630 6.598054 11.454779 7.748059 32 H 6.802812 8.005345 7.101911 8.873195 7.178181 33 H 5.698870 7.611646 7.191978 11.227965 8.045578 34 H 2.460203 4.202809 3.182935 7.075780 3.778211 35 H 2.119956 4.266538 4.328863 9.791095 5.699074 36 H 3.490068 1.079748 2.208444 6.611020 2.939617 37 H 4.822921 2.753720 2.729042 4.585018 2.160864 38 H 6.859963 5.077692 4.648960 2.674669 3.403797 39 H 6.179714 5.875572 4.633399 2.675693 3.403840 40 H 3.777651 4.022562 2.686044 4.594348 2.150580 41 H 4.905039 7.145911 6.287213 9.748828 6.910657 42 H 7.650943 10.058864 9.630633 13.905065 10.613969 43 H 6.516825 8.770544 8.654112 13.589169 9.854770 44 H 3.358756 5.097505 4.952784 9.790365 6.060766 45 H 2.576699 3.927781 3.506630 8.031631 4.421952 46 H 2.771952 4.807620 4.203922 8.591814 5.104250 47 H 2.697759 4.501680 4.416736 9.467357 5.611222 48 H 3.440290 5.716857 5.413119 10.250989 6.539242 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788636 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407824 1.386157 0.000000 26 C 8.007730 9.045052 9.002080 7.908975 6.706095 27 C 8.682592 9.585821 9.343942 8.138464 7.062331 28 C 10.065806 10.969290 10.704897 9.479426 8.427522 29 C 10.820284 11.823438 11.686066 10.516191 9.382852 30 C 10.294250 11.397786 11.422892 10.347110 9.124378 31 C 8.937397 10.065223 10.150214 9.124863 7.869883 32 H 7.934048 8.366408 8.091732 7.344586 6.857638 33 H 9.044108 10.000941 10.060943 9.174080 8.127628 34 H 5.096714 5.982583 5.822334 4.712973 3.531785 35 H 6.793289 8.061558 8.386362 7.535072 6.162636 36 H 2.942408 4.261604 5.272022 5.280610 4.280610 37 H 1.084462 2.133573 3.385827 3.872853 3.401540 38 H 2.147154 1.083887 2.157021 3.407673 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243839 9.032161 8.658310 7.400103 6.425761 42 H 11.898377 12.890436 12.725168 11.535712 10.424222 43 H 11.020689 12.176388 12.284979 11.255663 10.000234 44 H 6.998092 8.150584 8.471361 7.718923 6.494555 45 H 5.340384 6.428727 6.725352 6.024579 4.850974 46 H 6.463027 7.449952 7.320328 6.160274 4.928908 47 H 6.816727 7.973825 8.116450 7.143498 5.827417 48 H 7.844772 8.946907 8.939122 7.825570 6.543419 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393899 1.384247 32 H 5.569004 5.504464 6.286911 7.056155 7.107660 33 H 3.042110 3.525316 3.900296 3.889621 3.446312 34 H 3.197065 3.608708 4.993198 5.876813 5.635319 35 H 2.757492 4.039225 4.997817 5.054431 4.098316 36 H 7.296720 8.317399 9.605972 10.030516 9.207543 37 H 8.305229 9.120681 10.489329 11.129279 10.478948 38 H 10.016303 10.601822 11.986100 12.810042 12.338671 39 H 8.136854 8.182103 9.470293 10.599996 10.572424 40 H 5.901609 6.143139 7.486744 8.491136 8.323717 41 H 2.145775 1.081632 2.146208 3.402928 3.867556 42 H 3.907845 3.404512 2.147308 1.083163 2.162454 43 H 3.409950 3.868944 3.377691 2.162440 1.083413 44 H 2.749633 3.988857 4.923838 4.982593 4.054679 45 H 3.461235 4.469556 5.690294 6.120795 5.429628 46 H 3.332303 3.678647 4.771954 5.477851 5.250102 47 H 4.010974 4.743624 5.668209 5.992048 5.428103 48 H 2.669216 3.205924 3.957832 4.273114 3.878585 31 32 33 34 35 31 C 0.000000 32 H 6.412114 0.000000 33 H 2.986763 4.162025 0.000000 34 H 4.435334 5.005938 4.923292 0.000000 35 H 2.822685 7.125947 4.725416 3.495773 0.000000 36 H 7.844051 8.817891 8.541727 5.242703 5.211692 37 H 9.100153 8.391436 9.217678 5.626999 6.805714 38 H 10.991585 9.111968 10.833801 7.003218 8.928573 39 H 9.426387 7.393585 9.452183 4.998800 8.072903 40 H 7.127056 6.506805 7.553177 2.756902 5.623715 41 H 3.366901 5.161798 4.103454 3.168200 4.521879 42 H 3.386795 7.816397 4.651732 6.930081 6.061909 43 H 2.135448 7.901012 3.968652 6.556968 4.570897 44 H 2.818308 5.160008 2.703234 3.631387 2.566300 45 H 4.112559 4.600470 3.799744 2.536929 3.068875 46 H 4.259886 7.383612 6.171639 2.653763 3.061275 47 H 4.434645 8.582877 6.759369 3.896679 2.513798 48 H 3.079041 7.835388 5.638534 3.748029 2.474118 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.727044 2.458059 0.000000 39 H 6.291073 4.956791 4.302382 0.000000 40 H 4.746653 4.297492 4.956272 2.472722 0.000000 41 H 8.221644 8.793494 10.070466 7.341209 5.461852 42 H 11.094485 12.212367 13.881507 11.578859 9.512853 43 H 9.716347 11.121562 13.085428 11.533483 9.241236 44 H 5.987804 7.000908 8.947004 8.243639 6.076237 45 H 4.833513 5.444985 7.240926 6.599614 4.559986 46 H 5.818584 6.900634 8.477172 6.381464 4.041131 47 H 5.393728 7.007614 8.908081 7.554437 5.156244 48 H 6.714694 8.126297 9.937624 8.086882 5.700809 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471390 5.979415 4.534690 0.000000 45 H 4.538828 7.175900 6.085588 1.772361 0.000000 46 H 3.518027 6.438080 6.084758 4.762069 4.408655 47 H 4.912245 6.911915 6.008890 4.910534 4.851416 48 H 3.563483 5.174685 4.577230 4.425577 4.754902 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321114 0.0729816 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5291423817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4866883028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3042 2541. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2594 484. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000044 0.000001501 0.000000950 2 9 0.000000516 0.000001627 0.000001063 3 9 -0.000001080 -0.000000142 -0.000000586 4 8 -0.000000346 -0.000000415 -0.000000029 5 7 0.000001504 -0.000000199 0.000000203 6 7 0.000001371 -0.000000862 -0.000000185 7 7 0.000001945 -0.000000819 0.000000080 8 7 -0.000000247 0.000000234 0.000000152 9 7 -0.000000358 -0.000002884 -0.000001996 10 6 0.000001674 -0.000001717 -0.000000212 11 6 0.000001368 -0.000000692 0.000000288 12 6 0.000000508 0.000000119 0.000000602 13 6 -0.000000029 0.000000811 0.000000055 14 6 -0.000000461 0.000000969 0.000000516 15 6 -0.000001299 0.000001478 0.000000312 16 6 -0.000000242 0.000001057 0.000000463 17 6 -0.000000010 0.000000887 0.000000518 18 6 -0.000000166 0.000000272 -0.000000018 19 6 0.000000215 -0.000002679 -0.000001185 20 6 -0.000000042 -0.000000506 -0.000000184 21 6 0.000000252 -0.000000595 -0.000000171 22 6 0.000000164 -0.000001249 -0.000000649 23 6 -0.000000282 -0.000001668 -0.000001238 24 6 -0.000000465 -0.000001585 -0.000001246 25 6 -0.000000442 -0.000001045 -0.000000892 26 6 -0.000000340 0.000000643 0.000000353 27 6 -0.000000610 0.000000135 -0.000000134 28 6 -0.000000917 0.000000324 0.000000183 29 6 -0.000000618 0.000001020 0.000000180 30 6 -0.000000159 0.000001405 0.000000923 31 6 -0.000000091 0.000001307 0.000000820 32 1 0.000001915 -0.000001972 -0.000000601 33 1 0.000001473 0.000000093 0.000000466 34 1 -0.000000294 -0.000000260 -0.000000414 35 1 -0.000000300 0.000001565 0.000000885 36 1 0.000000411 0.000000989 0.000000636 37 1 0.000000678 -0.000000276 0.000000114 38 1 0.000000588 -0.000001410 -0.000000536 39 1 -0.000000816 -0.000002020 -0.000001560 40 1 -0.000000809 -0.000000831 -0.000000802 41 1 -0.000000857 -0.000000286 -0.000000517 42 1 -0.000000755 0.000001090 0.000000407 43 1 0.000000028 0.000001922 0.000001112 44 1 0.000001193 0.000000742 0.000000827 45 1 0.000001054 0.000000190 0.000000453 46 1 -0.000001650 0.000000715 -0.000000126 47 1 -0.000001675 0.000001653 0.000000425 48 1 -0.000001541 0.000001364 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002884 RMS 0.000000959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000102 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= -6.59D-11 DEPred=-1.77D-11 R= 3.72D+00 Trust test= 3.72D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00192 0.00288 0.00333 0.00503 0.00796 Eigenvalues --- 0.00930 0.01190 0.01398 0.01580 0.01767 Eigenvalues --- 0.01798 0.01919 0.01997 0.02075 0.02105 Eigenvalues --- 0.02154 0.02171 0.02191 0.02193 0.02208 Eigenvalues --- 0.02215 0.02220 0.02234 0.02242 0.02252 Eigenvalues --- 0.02273 0.02275 0.02280 0.02313 0.02396 Eigenvalues --- 0.02487 0.02779 0.02860 0.03625 0.04342 Eigenvalues --- 0.04396 0.05120 0.05271 0.05505 0.05547 Eigenvalues --- 0.05639 0.06011 0.06396 0.06545 0.06882 Eigenvalues --- 0.07675 0.08322 0.08571 0.09507 0.12668 Eigenvalues --- 0.14779 0.15334 0.15886 0.15912 0.15992 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16021 0.16056 0.16191 0.17385 0.18258 Eigenvalues --- 0.18960 0.19539 0.21529 0.21955 0.22119 Eigenvalues --- 0.22904 0.22954 0.23282 0.23676 0.24099 Eigenvalues --- 0.24159 0.24634 0.24707 0.24895 0.24975 Eigenvalues --- 0.25006 0.25130 0.25860 0.26581 0.26843 Eigenvalues --- 0.27614 0.29221 0.29454 0.30208 0.30926 Eigenvalues --- 0.31949 0.32968 0.34383 0.34546 0.34633 Eigenvalues --- 0.34760 0.34833 0.34970 0.35141 0.35362 Eigenvalues --- 0.35452 0.35494 0.35519 0.35571 0.35608 Eigenvalues --- 0.35703 0.35876 0.36049 0.36147 0.36703 Eigenvalues --- 0.39740 0.40202 0.40697 0.42124 0.42571 Eigenvalues --- 0.42994 0.43678 0.44920 0.45864 0.46363 Eigenvalues --- 0.46860 0.47137 0.47291 0.47322 0.47812 Eigenvalues --- 0.48104 0.48270 0.49149 0.51866 0.52404 Eigenvalues --- 0.53164 0.53244 0.54160 0.55635 0.59498 Eigenvalues --- 0.64163 0.67228 1.28683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-8.62897124D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.82580 0.28481 -0.25750 0.07972 0.06717 Iteration 1 RMS(Cart)= 0.00001450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 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0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.556070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992425 7.926254 6.674475 2 9 0 -2.012812 10.810211 2.836198 3 9 0 2.405679 9.478102 -0.005480 4 8 0 1.073159 8.394342 4.464420 5 7 0 1.118385 11.165200 5.087062 6 7 0 2.145392 10.901980 5.926409 7 7 0 2.710391 12.537574 4.470292 8 7 0 -0.510281 7.358256 6.485307 9 7 0 3.788287 4.284568 11.982192 10 6 0 3.071119 11.749463 5.517607 11 6 0 1.475776 12.135520 4.227542 12 6 0 -0.105449 10.395131 5.143034 13 6 0 -0.065144 9.168713 4.190193 14 6 0 -1.364593 8.317172 4.369814 15 6 0 -1.370806 7.101477 3.431838 16 6 0 -1.497900 7.857756 5.798252 17 6 0 -2.208673 7.236053 8.038981 18 6 0 -0.890100 7.008172 7.764557 19 6 0 2.997593 4.747249 11.271078 20 6 0 0.110571 6.431329 8.681486 21 6 0 -0.107803 6.401575 10.064134 22 6 0 0.833103 5.847193 10.916915 23 6 0 2.017934 5.319333 10.391287 24 6 0 2.251962 5.351885 9.012395 25 6 0 1.301720 5.905077 8.168326 26 6 0 0.058990 9.653599 2.748379 27 6 0 1.184424 9.329535 1.992911 28 6 0 1.307922 9.805456 0.697716 29 6 0 0.345566 10.605365 0.104155 30 6 0 -0.782869 10.935022 0.846555 31 6 0 -0.904606 10.458189 2.140368 32 1 0 4.038783 11.805463 5.995635 33 1 0 0.814003 12.512973 3.461335 34 1 0 0.913095 7.954401 5.318291 35 1 0 -2.220336 8.953368 4.133339 36 1 0 -2.757003 7.022363 8.944258 37 1 0 -1.011023 6.829450 10.485054 38 1 0 0.658657 5.829547 11.986526 39 1 0 3.171176 4.943560 8.608247 40 1 0 1.476990 5.926929 7.099249 41 1 0 1.959533 8.711319 2.425278 42 1 0 0.477168 10.960380 -0.910678 43 1 0 -1.567709 11.557593 0.433984 44 1 0 -0.945208 11.045638 4.896470 45 1 0 -0.213811 10.059722 6.174864 46 1 0 -0.489624 6.482501 3.612900 47 1 0 -2.265660 6.497508 3.598667 48 1 0 -1.362903 7.423542 2.388146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899920 0.000000 3 F 8.727516 5.419659 0.000000 4 O 4.651066 4.243906 4.788543 0.000000 5 N 5.468949 3.872569 5.517010 2.840313 0.000000 6 N 5.984289 5.181552 6.105938 3.094405 1.352232 7 N 7.657988 5.287975 5.430078 4.454989 2.190501 8 N 2.553320 5.243051 7.424748 2.768527 4.370408 9 N 9.349427 12.644602 13.137301 8.987717 10.100213 10 C 7.260980 5.823959 6.008858 4.044488 2.083244 11 C 6.608345 3.982779 5.083804 3.770229 1.344628 12 C 4.095765 3.021889 5.801198 2.419254 1.447035 13 C 4.035384 2.884654 4.878971 1.403775 2.488187 14 C 2.848528 2.997901 5.891171 2.440808 3.845892 15 C 3.718145 3.810731 5.632525 2.951388 5.044768 16 C 1.733800 4.213774 7.179607 2.945739 4.276672 17 C 1.718290 6.315213 9.541089 4.988942 5.934757 18 C 2.539867 6.324927 8.794099 4.082494 5.337029 19 C 8.192383 11.533033 12.243042 7.958350 9.108434 20 C 3.986411 7.605967 9.487556 4.750120 6.028690 21 C 4.704835 8.678029 10.824959 6.059917 6.997636 22 C 6.079100 9.900948 11.617022 6.941203 7.896188 23 C 6.761244 10.172316 11.204395 6.743592 7.944694 24 C 6.292602 9.280464 9.918233 5.597338 7.105481 25 C 4.975583 7.967311 8.988678 4.468512 6.098909 26 C 5.263941 2.374410 3.622359 2.357767 2.979378 27 C 6.429020 3.622961 2.346722 2.644867 3.598304 28 C 7.599081 4.075526 1.344141 4.029195 4.599042 29 C 7.841487 3.614965 2.350916 4.942664 5.073463 30 C 6.920944 2.342438 3.607688 4.794668 4.652918 31 C 5.597125 1.355072 4.064876 3.684051 3.643537 32 H 8.058968 6.898867 6.640558 4.772346 3.124767 33 H 6.771347 3.358731 4.874698 4.246935 2.133571 34 H 4.134382 4.783029 5.735155 0.973789 3.225654 35 H 2.847535 2.274534 6.229380 3.356968 4.116897 36 H 2.454457 7.225649 10.619875 6.051563 6.860007 37 H 4.432770 8.680728 11.346388 6.560544 7.243717 38 H 6.778235 10.755104 12.655918 7.958145 8.734023 39 H 7.115189 9.726658 9.764443 5.786266 7.437843 40 H 4.914611 7.361981 7.996903 3.632290 5.622898 41 H 6.572205 4.511511 2.587583 2.245937 3.716740 42 H 8.875728 4.501293 2.595320 5.985937 6.035395 43 H 7.359358 2.554863 4.506132 5.764091 5.387040 44 H 4.133153 2.332364 6.141231 3.360036 2.075822 45 H 3.538642 3.866047 6.737704 2.712084 2.044539 46 H 4.209712 4.653219 5.518068 2.611995 5.165900 47 H 3.468443 4.386878 6.610236 3.936397 5.954362 48 H 4.613099 3.477451 4.914557 3.344812 5.238411 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463514 6.423266 0.000000 9 N 9.119307 11.211717 7.625024 0.000000 10 C 1.319968 1.359453 5.748528 9.901002 0.000000 11 C 2.203669 1.320927 5.644837 11.274740 2.087685 12 C 2.436567 3.601610 3.344876 9.963647 3.473486 13 C 3.302292 4.373931 2.956932 9.970910 4.272990 14 C 4.628631 5.867485 2.474809 10.038046 5.724823 15 C 5.747205 6.876460 3.182784 10.375923 6.759061 16 C 4.749453 6.432253 1.302665 8.885525 6.008334 17 C 6.071233 8.064667 2.305075 7.760394 7.389479 18 C 5.268277 7.374957 1.379602 6.862490 6.574183 19 C 8.195881 10.345160 6.482757 1.159722 9.063048 20 C 5.631844 7.859989 2.463301 5.387842 6.859848 21 C 6.515467 8.768339 3.726289 4.831168 7.705606 22 C 7.223444 9.478626 4.871052 3.508522 8.306506 23 C 7.149639 9.361660 5.079937 2.595355 8.136862 24 C 6.351238 8.513223 4.247550 3.509866 7.335772 25 C 5.541391 7.723329 2.868384 4.832664 6.656871 26 C 4.001425 4.279278 4.422364 11.313596 4.597194 27 C 4.343782 4.330993 5.190336 11.489888 4.673238 28 C 5.407675 4.864537 6.541472 12.805148 5.488113 29 C 6.101311 5.328132 7.210777 13.888577 6.167906 30 C 5.863507 5.282282 6.683044 13.752324 6.110259 31 C 4.881961 4.777090 5.351969 12.529898 5.373967 32 H 2.099048 2.151112 6.380550 9.615897 1.080750 33 H 3.231792 2.148228 6.121212 12.213026 3.147344 34 H 3.252167 4.995483 1.934765 8.132772 4.370274 35 H 5.106052 6.105090 3.316689 10.931868 6.142787 36 H 6.942070 8.962495 3.347690 7.717862 8.249510 37 H 6.879659 9.088947 4.065508 5.634823 8.096045 38 H 8.041455 10.281099 5.828103 3.490210 9.094630 39 H 6.614172 8.660487 4.887817 3.492650 7.475452 40 H 5.154945 7.220340 2.524850 5.646466 6.240572 41 H 4.134181 4.402964 4.941113 10.689951 4.475314 42 H 7.037907 6.035699 8.285587 14.891477 6.976682 43 H 6.662107 5.962741 7.441175 14.660992 6.884676 44 H 3.260862 3.971259 4.038608 10.877753 4.124569 45 H 2.517334 4.194790 2.735359 9.115605 3.752063 46 H 5.641581 6.902110 3.003015 9.652797 6.636844 47 H 6.653957 7.874211 3.486393 10.575012 7.729591 48 H 6.076757 6.861514 4.185446 11.332857 6.940294 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343318 1.553586 0.000000 14 C 4.761063 2.549750 1.563954 0.000000 15 C 5.837617 3.921413 2.559945 1.535497 0.000000 16 C 5.441429 2.967575 2.521359 1.506410 2.487575 17 C 7.218519 4.773870 4.810723 3.917152 4.684645 18 C 6.663149 4.354257 4.257295 3.669183 4.360303 19 C 10.320557 8.892714 8.892054 8.910694 9.277876 20 C 7.364727 5.317803 5.262685 4.931838 5.495669 21 C 8.333767 6.337644 6.493231 6.137941 6.787664 22 C 9.203468 7.409611 7.555669 7.334521 7.902963 23 C 9.205765 7.603726 7.590159 7.529055 7.943144 24 C 8.337565 6.779651 6.571969 6.589837 6.879545 25 C 7.374178 5.594024 5.324019 5.230308 5.568491 26 C 3.217940 2.512226 1.526222 2.538046 3.004124 27 C 3.598891 3.566867 2.532851 3.629329 3.682927 28 C 4.232853 4.701722 3.806330 4.779292 4.686417 29 C 4.541043 5.063390 4.350674 5.133841 5.128025 30 C 4.239545 4.382934 3.849012 4.427741 4.661054 31 C 3.582730 3.107834 2.563050 3.125055 3.626672 32 H 3.131149 4.459891 5.201374 6.633848 7.613422 33 H 1.080503 2.856354 3.533866 4.814183 5.835970 34 H 4.357535 2.650531 1.924607 2.493807 3.082594 35 H 4.878136 2.751528 2.166669 1.092228 2.154833 36 H 8.142986 5.731981 5.869758 4.953875 5.684591 37 H 8.572924 6.486242 6.781749 6.303530 7.067624 38 H 10.031691 8.262071 8.512152 8.264147 8.883649 39 H 8.590068 7.243177 6.917000 7.065322 7.216745 40 H 6.840564 5.127936 4.620600 4.608435 4.789510 41 H 3.899658 3.805991 2.724602 3.871226 3.833525 42 H 5.364651 6.107895 5.433513 6.185647 6.096195 43 H 4.897742 5.066031 4.698250 5.102189 5.374278 44 H 2.737969 1.090480 2.190019 2.810298 4.228792 45 H 3.309941 1.090374 2.180577 2.760251 4.196908 46 H 6.016412 4.218718 2.780142 2.168988 1.091969 47 H 6.795661 4.716253 3.511055 2.172042 1.092416 48 H 5.800364 4.242752 2.824390 2.173841 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735408 6.614061 5.702773 0.000000 20 C 3.596513 2.537574 1.474736 4.228122 0.000000 21 C 4.717052 3.035005 2.503598 3.719811 1.400103 22 C 5.972993 4.411784 3.775535 2.453635 2.420829 23 C 6.316696 5.203015 4.267148 1.435634 2.792489 24 C 5.538191 4.939118 3.764696 2.454221 2.420797 25 C 4.155488 3.756473 2.486749 3.720701 1.399683 26 C 3.866612 6.243180 5.749878 10.263726 6.751847 27 C 4.882787 7.242288 6.557764 10.505680 7.368160 28 C 6.138538 8.535950 7.911785 11.842147 8.749798 29 C 6.585626 8.990988 8.552686 12.886076 9.541929 30 C 5.873682 8.212568 7.955526 12.698468 9.081168 31 C 4.527070 6.846633 6.598055 11.454774 7.748058 32 H 6.802809 8.005341 7.101899 8.873148 7.178159 33 H 5.698870 7.611655 7.191976 11.227939 8.045569 34 H 2.460203 4.202810 3.182936 7.075778 3.778210 35 H 2.119956 4.266538 4.328863 9.791095 5.699074 36 H 3.490068 1.079748 2.208444 6.611022 2.939617 37 H 4.822922 2.753719 2.729042 4.585019 2.160864 38 H 6.859964 5.077692 4.648960 2.674669 3.403797 39 H 6.179715 5.875573 4.633400 2.675694 3.403840 40 H 3.777652 4.022563 2.686044 4.594348 2.150580 41 H 4.905035 7.145909 6.287210 9.748825 6.910654 42 H 7.650943 10.058865 9.630632 13.905061 10.613968 43 H 6.516827 8.770548 8.654113 13.589163 9.854769 44 H 3.358760 5.097515 4.952786 9.790353 6.060764 45 H 2.576698 3.927787 3.506629 8.031618 4.421946 46 H 2.771951 4.807615 4.203923 8.591826 5.104255 47 H 2.697759 4.501676 4.416739 9.467372 5.611230 48 H 3.440290 5.716854 5.413120 10.250998 6.539246 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407824 1.386157 0.000000 26 C 8.007731 9.045052 9.002076 7.908968 6.706089 27 C 8.682594 9.585822 9.343938 8.138457 7.062324 28 C 10.065807 10.969291 10.704894 9.479419 8.427515 29 C 10.820286 11.823438 11.686062 10.516185 9.382846 30 C 10.294251 11.397786 11.422888 10.347103 9.124373 31 C 8.937398 10.065222 10.150209 9.124857 7.869878 32 H 7.934033 8.366383 8.091692 7.344538 6.857598 33 H 9.044107 10.000933 10.060921 9.174048 8.127602 34 H 5.096717 5.982585 5.822332 4.712967 3.531778 35 H 6.793288 8.061558 8.386361 7.535072 6.162635 36 H 2.942407 4.261603 5.272023 5.280612 4.280611 37 H 1.084462 2.133573 3.385827 3.872854 3.401540 38 H 2.147154 1.083887 2.157021 3.407673 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872405 3.391063 2.142752 1.083570 41 H 8.243841 9.032162 8.658307 7.400095 6.425753 42 H 11.898378 12.890436 12.725164 11.535705 10.424217 43 H 11.020691 12.176387 12.284975 11.255657 10.000230 44 H 6.998094 8.150582 8.471352 7.718909 6.494543 45 H 5.340384 6.428723 6.725340 6.024562 4.850958 46 H 6.463030 7.449957 7.320338 6.160287 4.928919 47 H 6.816730 7.973832 8.116463 7.143515 5.827432 48 H 7.844774 8.946912 8.939129 7.825579 6.543427 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381067 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393899 1.384247 32 H 5.569016 5.504487 6.286937 7.056177 7.107673 33 H 3.042099 3.525302 3.900282 3.889610 3.446303 34 H 3.197064 3.608706 4.993196 5.876812 5.635319 35 H 2.757492 4.039223 4.997816 5.054431 4.098318 36 H 7.296721 8.317398 9.605971 10.030517 9.207546 37 H 8.305233 9.120686 10.489333 11.129283 10.478952 38 H 10.016304 10.601825 11.986102 12.810044 12.338672 39 H 8.136844 8.182092 9.470283 10.599986 10.572414 40 H 5.901599 6.143127 7.486734 8.491126 8.323709 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147308 1.083163 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749632 3.988858 4.923838 4.982592 4.054676 45 H 3.461236 4.469559 5.690296 6.120795 5.429627 46 H 3.332303 3.678641 4.771949 5.477850 5.250105 47 H 4.010972 4.743617 5.668202 5.992045 5.428104 48 H 2.669214 3.205916 3.957824 4.273112 3.878587 31 32 33 34 35 31 C 0.000000 32 H 6.412123 0.000000 33 H 2.986756 4.162025 0.000000 34 H 4.435334 5.005937 4.923280 0.000000 35 H 2.822687 7.125950 4.725419 3.495774 0.000000 36 H 7.844055 8.817887 8.541740 5.242705 5.211692 37 H 9.100157 8.391432 9.217688 5.627006 6.805715 38 H 10.991586 9.111949 10.833799 7.003221 8.928573 39 H 9.426377 7.393524 9.452141 4.998790 8.072903 40 H 7.127048 6.506759 7.553141 2.756888 5.623715 41 H 3.366901 5.161826 4.103441 3.168198 4.521876 42 H 3.386795 7.816420 4.651721 6.930080 6.061909 43 H 2.135448 7.901022 3.968647 6.556968 4.570901 44 H 2.818305 5.160006 2.703240 3.631387 2.566303 45 H 4.112558 4.600466 3.799747 2.536930 3.068873 46 H 4.259889 7.383619 6.171629 2.653765 3.061275 47 H 4.434647 8.582881 6.759364 3.896681 2.513797 48 H 3.079044 7.835396 5.638525 3.748030 2.474118 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.727044 2.458060 0.000000 39 H 6.291075 4.956791 4.302383 0.000000 40 H 4.746655 4.297491 4.956272 2.472722 0.000000 41 H 8.221641 8.793499 10.070469 7.341198 5.461838 42 H 11.094486 12.212372 13.881509 11.578849 9.512844 43 H 9.716352 11.121566 13.085429 11.533474 9.241229 44 H 5.987816 7.000918 8.947005 8.243620 6.076221 45 H 4.833521 5.444993 7.240926 6.599591 4.559964 46 H 5.818577 6.900634 8.477177 6.381480 4.041146 47 H 5.393722 7.007613 8.908086 7.554458 5.156264 48 H 6.714691 8.126297 9.937627 8.086893 5.700819 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471393 5.979414 4.534686 0.000000 45 H 4.538833 7.175900 6.085586 1.772361 0.000000 46 H 3.518017 6.438078 6.084762 4.762072 4.408655 47 H 4.912235 6.911912 6.008894 4.910536 4.851416 48 H 3.563472 5.174682 4.577234 4.425578 4.754902 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321111 0.0729818 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5293219274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4868678474 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000002 -0.000006 0.000007 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1399 191. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3660 3658. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 3 cycles NFock= 3 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 0.000000115 0.000001485 0.000001030 2 9 0.000000457 0.000001647 0.000001132 3 9 -0.000001061 -0.000000094 -0.000000552 4 8 -0.000000247 -0.000000387 -0.000000050 5 7 0.000001415 -0.000000375 0.000000100 6 7 0.000001524 -0.000001085 -0.000000144 7 7 0.000001893 -0.000001054 -0.000000076 8 7 -0.000000286 0.000000214 -0.000000128 9 7 -0.000000158 -0.000003054 -0.000001845 10 6 0.000001606 -0.000001493 -0.000000219 11 6 0.000001269 -0.000000320 0.000000463 12 6 0.000000778 0.000000166 0.000000468 13 6 -0.000000089 0.000000661 0.000000264 14 6 -0.000000388 0.000001048 0.000000467 15 6 -0.000001497 0.000001368 0.000000297 16 6 -0.000000229 0.000000932 0.000000496 17 6 0.000000000 0.000001029 0.000000589 18 6 -0.000000197 0.000000211 0.000000163 19 6 -0.000000408 -0.000002285 -0.000001706 20 6 -0.000000101 -0.000000421 -0.000000289 21 6 0.000000312 -0.000000529 -0.000000128 22 6 0.000000405 -0.000001249 -0.000000677 23 6 -0.000000065 -0.000001847 -0.000001026 24 6 -0.000000640 -0.000001688 -0.000001098 25 6 -0.000000302 -0.000001120 -0.000000840 26 6 -0.000000257 0.000000727 0.000000231 27 6 -0.000000534 0.000000213 -0.000000200 28 6 -0.000001012 0.000000381 0.000000115 29 6 -0.000000582 0.000001006 0.000000259 30 6 -0.000000139 0.000001353 0.000000793 31 6 -0.000000116 0.000001194 0.000000725 32 1 0.000001901 -0.000002036 -0.000000599 33 1 0.000001514 0.000000149 0.000000555 34 1 -0.000000353 -0.000000239 -0.000000293 35 1 -0.000000227 0.000001544 0.000000894 36 1 0.000000352 0.000000975 0.000000722 37 1 0.000000712 -0.000000175 0.000000141 38 1 0.000000610 -0.000001308 -0.000000593 39 1 -0.000000917 -0.000002110 -0.000001576 40 1 -0.000000850 -0.000000936 -0.000000839 41 1 -0.000000864 -0.000000210 -0.000000474 42 1 -0.000000725 0.000001082 0.000000418 43 1 -0.000000022 0.000001886 0.000001137 44 1 0.000001123 0.000000706 0.000000849 45 1 0.000001003 0.000000205 0.000000420 46 1 -0.000001590 0.000000744 -0.000000106 47 1 -0.000001610 0.000001703 0.000000425 48 1 -0.000001523 0.000001384 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003054 RMS 0.000000959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000498 RMS 0.000000102 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= 2.91D-11 DEPred=-1.56D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00219 0.00293 0.00322 0.00555 0.00835 Eigenvalues --- 0.00975 0.01229 0.01434 0.01624 0.01792 Eigenvalues --- 0.01908 0.01965 0.02039 0.02099 0.02114 Eigenvalues --- 0.02158 0.02171 0.02197 0.02208 0.02214 Eigenvalues --- 0.02216 0.02218 0.02233 0.02244 0.02255 Eigenvalues --- 0.02274 0.02281 0.02282 0.02412 0.02488 Eigenvalues --- 0.02539 0.02888 0.03347 0.03806 0.04372 Eigenvalues --- 0.04543 0.05086 0.05251 0.05552 0.05634 Eigenvalues --- 0.05810 0.06313 0.06457 0.06704 0.07033 Eigenvalues --- 0.08287 0.08379 0.09343 0.09424 0.12713 Eigenvalues --- 0.14529 0.15309 0.15847 0.15899 0.15998 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16016 0.16061 0.16336 0.17389 0.18317 Eigenvalues --- 0.19014 0.19526 0.21573 0.21913 0.22144 Eigenvalues --- 0.22938 0.23086 0.23319 0.23761 0.24008 Eigenvalues --- 0.24458 0.24662 0.24873 0.24960 0.24986 Eigenvalues --- 0.25098 0.25162 0.25849 0.26306 0.26694 Eigenvalues --- 0.28124 0.29102 0.29325 0.30119 0.30853 Eigenvalues --- 0.31374 0.33087 0.34280 0.34557 0.34623 Eigenvalues --- 0.34673 0.34810 0.35014 0.35120 0.35283 Eigenvalues --- 0.35448 0.35502 0.35545 0.35579 0.35614 Eigenvalues --- 0.35717 0.35880 0.36043 0.36099 0.36625 Eigenvalues --- 0.39104 0.40002 0.40871 0.42346 0.42551 Eigenvalues --- 0.42922 0.43580 0.44801 0.45884 0.46389 Eigenvalues --- 0.46862 0.47113 0.47354 0.47475 0.47726 Eigenvalues --- 0.48067 0.48258 0.49222 0.51220 0.52265 Eigenvalues --- 0.53194 0.53232 0.54029 0.55803 0.59575 Eigenvalues --- 0.63743 0.67286 1.28627 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.67571820D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.29583 0.65784 0.07389 -0.13365 0.10609 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 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86212 0.00000 0.00000 0.00000 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D70 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D71 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02662 0.00000 0.00000 0.00000 0.00000 -0.02662 D73 2.83222 0.00000 0.00000 0.00000 0.00001 2.83223 D74 -0.30745 0.00000 0.00000 0.00000 0.00000 -0.30744 D75 -0.32087 0.00000 0.00000 0.00000 0.00000 -0.32087 D76 2.82264 0.00000 0.00000 0.00000 0.00000 2.82264 D77 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D78 -0.02870 0.00000 0.00000 0.00000 0.00000 -0.02870 D79 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D80 3.11099 0.00000 0.00000 0.00000 0.00000 3.11099 D81 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D82 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D83 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D84 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00442 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10910 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.464105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992418 7.926275 6.674484 2 9 0 -2.012816 10.810198 2.836191 3 9 0 2.405689 9.478111 -0.005473 4 8 0 1.073163 8.394349 4.464425 5 7 0 1.118379 11.165210 5.087056 6 7 0 2.145390 10.901995 5.926400 7 7 0 2.710378 12.537589 4.470281 8 7 0 -0.510279 7.358256 6.485310 9 7 0 3.788276 4.284533 11.982185 10 6 0 3.071113 11.749480 5.517595 11 6 0 1.475764 12.135531 4.227534 12 6 0 -0.105452 10.395136 5.143031 13 6 0 -0.065142 9.168716 4.190194 14 6 0 -1.364589 8.317172 4.369816 15 6 0 -1.370798 7.101473 3.431845 16 6 0 -1.497896 7.857762 5.798257 17 6 0 -2.208667 7.236072 8.038989 18 6 0 -0.890097 7.008179 7.764562 19 6 0 2.997584 4.747222 11.271074 20 6 0 0.110571 6.431329 8.681489 21 6 0 -0.107801 6.401573 10.064137 22 6 0 0.833102 5.847183 10.916916 23 6 0 2.017929 5.319316 10.391286 24 6 0 2.251956 5.351870 9.012393 25 6 0 1.301717 5.905070 8.168327 26 6 0 0.058992 9.653599 2.748379 27 6 0 1.184430 9.329540 1.992915 28 6 0 1.307928 9.805459 0.697718 29 6 0 0.345568 10.605360 0.104153 30 6 0 -0.782870 10.935011 0.846550 31 6 0 -0.904607 10.458180 2.140364 32 1 0 4.038778 11.805485 5.995619 33 1 0 0.813988 12.512980 3.461329 34 1 0 0.913097 7.954406 5.318295 35 1 0 -2.220333 8.953365 4.133338 36 1 0 -2.756997 7.022389 8.944269 37 1 0 -1.011017 6.829454 10.485060 38 1 0 0.658657 5.829536 11.986528 39 1 0 3.171166 4.943538 8.608243 40 1 0 1.476985 5.926922 7.099249 41 1 0 1.959543 8.711331 2.425286 42 1 0 0.477171 10.960373 -0.910681 43 1 0 -1.567714 11.557575 0.433976 44 1 0 -0.945213 11.045639 4.896465 45 1 0 -0.213812 10.059730 6.174862 46 1 0 -0.489615 6.482499 3.612911 47 1 0 -2.265651 6.497503 3.598675 48 1 0 -1.362893 7.423533 2.388152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899911 0.000000 3 F 8.727518 5.419659 0.000000 4 O 4.651064 4.243906 4.788545 0.000000 5 N 5.468938 3.872571 5.517003 2.840314 0.000000 6 N 5.984280 5.181553 6.105925 3.094403 1.352232 7 N 7.657977 5.287976 5.430066 4.454992 2.190501 8 N 2.553320 5.243052 7.424751 2.768528 4.370416 9 N 9.349427 12.644611 13.137304 8.987722 10.100242 10 C 7.260970 5.823960 6.008842 4.044487 2.083244 11 C 6.608332 3.982780 5.083797 3.770232 1.344628 12 C 4.095753 3.021891 5.801195 2.419254 1.447035 13 C 4.035380 2.884653 4.878971 1.403775 2.488187 14 C 2.848529 2.997897 5.891175 2.440808 3.845892 15 C 3.718152 3.810726 5.632533 2.951388 5.044768 16 C 1.733800 4.213770 7.179610 2.945738 4.276671 17 C 1.718290 6.315208 9.541091 4.988940 5.934752 18 C 2.539867 6.324926 8.794101 4.082494 5.337033 19 C 8.192383 11.533041 12.243046 7.958354 9.108461 20 C 3.986411 7.605970 9.487558 4.750121 6.028702 21 C 4.704836 8.678033 10.824961 6.059918 6.997649 22 C 6.079100 9.900954 11.617025 6.941205 7.896206 23 C 6.761244 10.172323 11.204398 6.743596 7.944717 24 C 6.292601 9.280469 9.918237 5.597343 7.105505 25 C 4.975583 7.967313 8.988681 4.468516 6.098927 26 C 5.263938 2.374410 3.622359 2.357768 2.979375 27 C 6.429020 3.622961 2.346722 2.644868 3.598298 28 C 7.599081 4.075526 1.344141 4.029197 4.599036 29 C 7.841485 3.614965 2.350916 4.942665 5.073460 30 C 6.920939 2.342438 3.607688 4.794668 4.652916 31 C 5.597119 1.355072 4.064876 3.684052 3.643537 32 H 8.058960 6.898867 6.640539 4.772345 3.124767 33 H 6.771333 3.358732 4.874696 4.246940 2.133571 34 H 4.134378 4.783028 5.735157 0.973789 3.225659 35 H 2.847533 2.274530 6.229383 3.356968 4.116897 36 H 2.454457 7.225643 10.619877 6.051561 6.860000 37 H 4.432771 8.680733 11.346390 6.560545 7.243726 38 H 6.778235 10.755112 12.655920 7.958147 8.734041 39 H 7.115188 9.726662 9.764447 5.786272 7.437869 40 H 4.914611 7.361981 7.996907 3.632294 5.622916 41 H 6.572208 4.511511 2.587583 2.245938 3.716732 42 H 8.875726 4.501293 2.595320 5.985938 6.035392 43 H 7.359352 2.554863 4.506132 5.764092 5.387040 44 H 4.133137 2.332367 6.141229 3.360036 2.075822 45 H 3.538630 3.866050 6.737701 2.712083 2.044540 46 H 4.209719 4.653216 5.518078 2.611995 5.165900 47 H 3.468454 4.386872 6.610244 3.936397 5.954361 48 H 4.613105 3.477447 4.914565 3.344811 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463524 6.423275 0.000000 9 N 9.119343 11.211758 7.625024 0.000000 10 C 1.319968 1.359453 5.748538 9.901045 0.000000 11 C 2.203669 1.320927 5.644845 11.274773 2.087685 12 C 2.436568 3.601610 3.344882 9.963665 3.473486 13 C 3.302290 4.373931 2.956935 9.970918 4.272989 14 C 4.628630 5.867484 2.474809 10.038046 5.724822 15 C 5.747203 6.876460 3.182778 10.375910 6.759060 16 C 4.749454 6.432253 1.302665 8.885525 6.008335 17 C 6.071231 8.064662 2.305075 7.760394 7.389477 18 C 5.268285 7.374963 1.379602 6.862490 6.574190 19 C 8.195914 10.345197 6.482757 1.159722 9.063087 20 C 5.631861 7.860005 2.463301 5.387842 6.859866 21 C 6.515484 8.768355 3.726290 4.831168 7.705624 22 C 7.223467 9.478650 4.871052 3.508522 8.306532 23 C 7.149669 9.361691 5.079937 2.595355 8.136896 24 C 6.351268 8.513255 4.247549 3.509865 7.335806 25 C 5.541415 7.723353 2.868384 4.832663 6.656897 26 C 4.001421 4.279275 4.422366 11.313603 4.597189 27 C 4.343772 4.330985 5.190338 11.489893 4.673226 28 C 5.407665 4.864527 6.541475 12.805153 5.488100 29 C 6.101304 5.328124 7.210778 13.888584 6.167898 30 C 5.863504 5.282278 6.683045 13.752331 6.110254 31 C 4.881959 4.777088 5.351970 12.529906 5.373965 32 H 2.099048 2.151112 6.380561 9.615947 1.080750 33 H 3.231792 2.148228 6.121219 12.213056 3.147344 34 H 3.252171 4.995489 1.934766 8.132777 4.370279 35 H 5.106052 6.105089 3.316689 10.931870 6.142787 36 H 6.942066 8.962488 3.347690 7.717862 8.249506 37 H 6.879672 9.088958 4.065510 5.634823 8.096058 38 H 8.041478 10.281124 5.828104 3.490210 9.094656 39 H 6.614205 8.660524 4.887816 3.492649 7.475491 40 H 5.154967 7.220364 2.524848 5.646466 6.240597 41 H 4.134168 4.402954 4.941116 10.689955 4.475300 42 H 7.037900 6.035692 8.285589 14.891483 6.976672 43 H 6.662106 5.962739 7.441176 14.661000 6.884673 44 H 3.260863 3.971259 4.038612 10.877771 4.124569 45 H 2.517336 4.194791 2.735366 9.115624 3.752064 46 H 5.641580 6.902112 3.003007 9.652780 6.636843 47 H 6.653956 7.874211 3.486386 10.574995 7.729590 48 H 6.076755 6.861514 4.185441 11.332844 6.940291 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343319 1.553586 0.000000 14 C 4.761063 2.549750 1.563954 0.000000 15 C 5.837617 3.921412 2.559946 1.535497 0.000000 16 C 5.441428 2.967573 2.521358 1.506410 2.487575 17 C 7.218513 4.773864 4.810721 3.917151 4.684647 18 C 6.663153 4.354259 4.257296 3.669183 4.360300 19 C 10.320586 8.892732 8.892061 8.910693 9.277864 20 C 7.364739 5.317811 5.262688 4.931837 5.495662 21 C 8.333780 6.337652 6.493235 6.137941 6.787659 22 C 9.203487 7.409623 7.555674 7.334522 7.902955 23 C 9.205790 7.603741 7.590165 7.529055 7.943133 24 C 8.337590 6.779666 6.571975 6.589836 6.879532 25 C 7.374197 5.594035 5.324023 5.230306 5.568480 26 C 3.217939 2.512226 1.526222 2.538047 3.004126 27 C 3.598886 3.566864 2.532851 3.629332 3.682933 28 C 4.232848 4.701720 3.806331 4.779294 4.686423 29 C 4.541039 5.063389 4.350674 5.133841 5.128028 30 C 4.239544 4.382934 3.849012 4.427740 4.661054 31 C 3.582730 3.107835 2.563050 3.125054 3.626671 32 H 3.131149 4.459891 5.201372 6.633848 7.613420 33 H 1.080503 2.856353 3.533867 4.814183 5.835972 34 H 4.357541 2.650533 1.924607 2.493806 3.082591 35 H 4.878134 2.751528 2.166669 1.092228 2.154833 36 H 8.142977 5.731974 5.869755 4.953875 5.684594 37 H 8.572933 6.486248 6.781752 6.303533 7.067622 38 H 10.031711 8.262083 8.512157 8.264148 8.883642 39 H 8.590097 7.243193 6.917006 7.065320 7.216731 40 H 6.840583 5.127946 4.620604 4.608432 4.789498 41 H 3.899652 3.805988 2.724602 3.871230 3.833533 42 H 5.364647 6.107894 5.433513 6.185648 6.096198 43 H 4.897742 5.066032 4.698250 5.102187 5.374276 44 H 2.737968 1.090480 2.190019 2.810297 4.228791 45 H 3.309941 1.090374 2.180577 2.760251 4.196908 46 H 6.016414 4.218717 2.780142 2.168988 1.091969 47 H 6.795661 4.716252 3.511055 2.172041 1.092416 48 H 5.800364 4.242752 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735408 6.614061 5.702773 0.000000 20 C 3.596513 2.537575 1.474736 4.228122 0.000000 21 C 4.717053 3.035004 2.503598 3.719811 1.400103 22 C 5.972994 4.411784 3.775535 2.453635 2.420829 23 C 6.316696 5.203015 4.267148 1.435633 2.792488 24 C 5.538191 4.939118 3.764696 2.454221 2.420797 25 C 4.155487 3.756473 2.486749 3.720701 1.399683 26 C 3.866612 6.243178 5.749879 10.263732 6.751850 27 C 4.882789 7.242288 6.557766 10.505684 7.368163 28 C 6.138539 8.535951 7.911786 11.842151 8.749800 29 C 6.585626 8.990987 8.552687 12.886081 9.541931 30 C 5.873681 8.212566 7.955526 12.698475 9.081170 31 C 4.527069 6.846630 6.598055 11.454781 7.748060 32 H 6.802810 8.005340 7.101908 8.873194 7.178179 33 H 5.698868 7.611648 7.191979 11.227966 8.045579 34 H 2.460202 4.202808 3.182935 7.075782 3.778211 35 H 2.119956 4.266537 4.328864 9.791096 5.699075 36 H 3.490068 1.079748 2.208444 6.611022 2.939617 37 H 4.822924 2.753719 2.729043 4.585019 2.160864 38 H 6.859965 5.077692 4.648960 2.674669 3.403797 39 H 6.179714 5.875574 4.633400 2.675694 3.403840 40 H 3.777650 4.022564 2.686044 4.594348 2.150580 41 H 4.905038 7.145911 6.287213 9.748829 6.910657 42 H 7.650943 10.058864 9.630633 13.905067 10.613970 43 H 6.516825 8.770544 8.654113 13.589171 9.854771 44 H 3.358757 5.097507 4.952787 9.790370 6.060770 45 H 2.576697 3.927781 3.506632 8.031636 4.421956 46 H 2.771951 4.807617 4.203919 8.591810 5.104246 47 H 2.697760 4.501680 4.416736 9.467356 5.611221 48 H 3.440290 5.716856 5.413118 10.250986 6.539240 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407824 1.386157 0.000000 26 C 8.007734 9.045057 9.002081 7.908972 6.706092 27 C 8.682596 9.585825 9.343942 8.138461 7.062327 28 C 10.065810 10.969294 10.704897 9.479423 8.427518 29 C 10.820289 11.823442 11.686067 10.516188 9.382849 30 C 10.294255 11.397791 11.422893 10.347107 9.124375 31 C 8.937402 10.065228 10.150215 9.124861 7.869881 32 H 7.934054 8.366414 8.091730 7.344577 6.857627 33 H 9.044118 10.000950 10.060944 9.174071 8.127619 34 H 5.096718 5.982587 5.822335 4.712971 3.531782 35 H 6.793291 8.061561 8.386363 7.535072 6.162635 36 H 2.942406 4.261603 5.272023 5.280613 4.280612 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872405 3.391063 2.142752 1.083570 41 H 8.243843 9.032165 8.658310 7.400099 6.425757 42 H 11.898381 12.890440 12.725169 11.535709 10.424219 43 H 11.020695 12.176393 12.284980 11.255661 10.000232 44 H 6.998102 8.150594 8.471366 7.718922 6.494553 45 H 5.340394 6.428737 6.725356 6.024578 4.850971 46 H 6.463022 7.449946 7.320323 6.160271 4.928905 47 H 6.816723 7.973822 8.116449 7.143500 5.827418 48 H 7.844770 8.946905 8.939119 7.825567 6.543417 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384247 32 H 5.569010 5.504474 6.286923 7.056166 7.107667 33 H 3.042101 3.525302 3.900281 3.889610 3.446304 34 H 3.197065 3.608707 4.993197 5.876813 5.635319 35 H 2.757493 4.039225 4.997817 5.054431 4.098317 36 H 7.296719 8.317398 9.605971 10.030515 9.207542 37 H 8.305236 9.120688 10.489336 11.129287 10.478956 38 H 10.016309 10.601828 11.986106 12.810049 12.338678 39 H 8.136849 8.182096 9.470287 10.599990 10.572418 40 H 5.901601 6.143130 7.486736 8.491128 8.323710 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749632 3.988857 4.923837 4.982592 4.054677 45 H 3.461236 4.469557 5.690294 6.120795 5.429628 46 H 3.332305 3.678649 4.771956 5.477855 5.250106 47 H 4.010973 4.743623 5.668208 5.992047 5.428103 48 H 2.669216 3.205922 3.957830 4.273115 3.878587 31 32 33 34 35 31 C 0.000000 32 H 6.412120 0.000000 33 H 2.986758 4.162025 0.000000 34 H 4.435334 5.005942 4.923286 0.000000 35 H 2.822686 7.125949 4.725417 3.495773 0.000000 36 H 7.844051 8.817885 8.541730 5.242702 5.211691 37 H 9.100161 8.391448 9.217696 5.627006 6.805719 38 H 10.991592 9.111979 10.833816 7.003223 8.928576 39 H 9.426382 7.393569 9.452168 4.998796 8.072902 40 H 7.127049 6.506787 7.553158 2.756893 5.623713 41 H 3.366901 5.161810 4.103440 3.168200 4.521880 42 H 3.386795 7.816408 4.651721 6.930080 6.061909 43 H 2.135448 7.901018 3.968648 6.556968 4.570898 44 H 2.818307 5.160007 2.703238 3.631388 2.566302 45 H 4.112559 4.600468 3.799746 2.536931 3.068875 46 H 4.259889 7.383618 6.171633 2.653761 3.061275 47 H 4.434645 8.582880 6.759364 3.896678 2.513797 48 H 3.079043 7.835392 5.638527 3.748026 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.727042 2.458059 0.000000 39 H 6.291076 4.956791 4.302383 0.000000 40 H 4.746656 4.297492 4.956272 2.472722 0.000000 41 H 8.221643 8.793501 10.070471 7.341203 5.461843 42 H 11.094485 12.212375 13.881513 11.578853 9.512846 43 H 9.716347 11.121571 13.085435 11.533478 9.241229 44 H 5.987805 7.000924 8.947017 8.243634 6.076229 45 H 4.833512 5.445000 7.240939 6.599609 4.559976 46 H 5.818580 6.900628 8.477166 6.381462 4.041130 47 H 5.393728 7.007610 8.908077 7.554439 5.156249 48 H 6.714694 8.126295 9.937621 8.086879 5.700806 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471391 5.979414 4.534688 0.000000 45 H 4.538830 7.175900 6.085587 1.772361 0.000000 46 H 3.518028 6.438083 6.084762 4.762071 4.408655 47 H 4.912244 6.911915 6.008891 4.910535 4.851416 48 H 3.563480 5.174685 4.577233 4.425578 4.754902 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321114 0.0729816 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5291090898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4866550051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000014 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1110 588. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2252 2155. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000043 0.000001386 0.000000944 2 9 0.000000410 0.000001740 0.000001170 3 9 -0.000001207 -0.000000135 -0.000000507 4 8 -0.000000359 -0.000000287 -0.000000218 5 7 0.000001399 -0.000000445 0.000000148 6 7 0.000001381 -0.000001008 -0.000000081 7 7 0.000001846 -0.000001177 -0.000000171 8 7 -0.000000246 0.000000364 0.000000017 9 7 -0.000000157 -0.000002936 -0.000001829 10 6 0.000001656 -0.000001429 -0.000000193 11 6 0.000001351 -0.000000241 0.000000423 12 6 0.000000890 0.000000322 0.000000469 13 6 -0.000000082 0.000000466 0.000000311 14 6 -0.000000365 0.000001168 0.000000467 15 6 -0.000001484 0.000001289 0.000000300 16 6 -0.000000249 0.000000899 0.000000500 17 6 0.000000055 0.000000847 0.000000552 18 6 -0.000000122 0.000000220 0.000000128 19 6 -0.000000212 -0.000002462 -0.000001560 20 6 -0.000000132 -0.000000468 -0.000000298 21 6 0.000000302 -0.000000614 -0.000000204 22 6 0.000000254 -0.000001223 -0.000000634 23 6 -0.000000100 -0.000001777 -0.000001086 24 6 -0.000000599 -0.000001606 -0.000001225 25 6 -0.000000419 -0.000001053 -0.000000813 26 6 -0.000000214 0.000000685 0.000000244 27 6 -0.000000659 0.000000130 -0.000000158 28 6 -0.000000868 0.000000357 -0.000000044 29 6 -0.000000571 0.000001003 0.000000344 30 6 -0.000000131 0.000001440 0.000000812 31 6 -0.000000051 0.000001213 0.000000687 32 1 0.000001897 -0.000002041 -0.000000570 33 1 0.000001525 0.000000115 0.000000563 34 1 -0.000000332 -0.000000263 -0.000000288 35 1 -0.000000202 0.000001540 0.000000889 36 1 0.000000321 0.000000947 0.000000714 37 1 0.000000688 -0.000000216 0.000000121 38 1 0.000000625 -0.000001341 -0.000000579 39 1 -0.000000863 -0.000002044 -0.000001543 40 1 -0.000000842 -0.000000899 -0.000000825 41 1 -0.000000882 -0.000000306 -0.000000478 42 1 -0.000000708 0.000001079 0.000000410 43 1 0.000000015 0.000001935 0.000001166 44 1 0.000001132 0.000000728 0.000000871 45 1 0.000001007 0.000000188 0.000000416 46 1 -0.000001605 0.000000764 -0.000000104 47 1 -0.000001616 0.000001708 0.000000431 48 1 -0.000001522 0.000001435 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002936 RMS 0.000000955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000069 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= -6.64D-11 DEPred=-1.46D-11 R= 4.53D+00 Trust test= 4.53D+00 RLast= 3.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00172 0.00304 0.00443 0.00454 0.00836 Eigenvalues --- 0.01032 0.01230 0.01464 0.01632 0.01802 Eigenvalues --- 0.01937 0.02042 0.02071 0.02109 0.02139 Eigenvalues --- 0.02161 0.02171 0.02201 0.02209 0.02217 Eigenvalues --- 0.02219 0.02234 0.02239 0.02245 0.02255 Eigenvalues --- 0.02274 0.02285 0.02295 0.02405 0.02489 Eigenvalues --- 0.02889 0.03129 0.03756 0.04013 0.04334 Eigenvalues --- 0.04572 0.05035 0.05327 0.05562 0.05647 Eigenvalues --- 0.05803 0.06405 0.06461 0.06745 0.06965 Eigenvalues --- 0.08338 0.08406 0.09463 0.10390 0.12805 Eigenvalues --- 0.14421 0.15736 0.15850 0.15937 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16014 Eigenvalues --- 0.16023 0.16097 0.16549 0.17845 0.18339 Eigenvalues --- 0.19200 0.19984 0.21742 0.22071 0.22200 Eigenvalues --- 0.22949 0.23199 0.23338 0.23801 0.24050 Eigenvalues --- 0.24682 0.24816 0.24934 0.24983 0.25099 Eigenvalues --- 0.25160 0.25564 0.25896 0.26486 0.26967 Eigenvalues --- 0.28356 0.29075 0.29253 0.30286 0.30964 Eigenvalues --- 0.32359 0.33270 0.34208 0.34582 0.34641 Eigenvalues --- 0.34671 0.34829 0.34999 0.35152 0.35365 Eigenvalues --- 0.35463 0.35507 0.35553 0.35583 0.35628 Eigenvalues --- 0.35856 0.35870 0.36036 0.36188 0.36952 Eigenvalues --- 0.38986 0.40072 0.40921 0.42513 0.42610 Eigenvalues --- 0.43153 0.43650 0.45044 0.45887 0.46649 Eigenvalues --- 0.46829 0.47100 0.47321 0.47618 0.47899 Eigenvalues --- 0.48228 0.48503 0.49342 0.51292 0.52341 Eigenvalues --- 0.53204 0.53497 0.53962 0.55916 0.59581 Eigenvalues --- 0.63726 0.67193 1.28566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.39522040D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.32987 0.33476 0.29964 0.04741 -0.01168 Iteration 1 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86213 0.00000 0.00000 0.00000 0.00000 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 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0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D2 3.12797 0.00000 0.00000 0.00000 0.00000 3.12797 D3 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D4 -3.11254 0.00000 0.00000 0.00000 0.00000 -3.11254 D5 1.25267 0.00000 0.00000 0.00000 0.00000 1.25267 D6 -0.86165 0.00000 0.00000 0.00000 0.00000 -0.86165 D7 -2.96207 0.00000 0.00000 0.00000 0.00000 -2.96207 D8 0.00543 0.00000 0.00000 0.00000 0.00000 0.00543 D9 3.08587 0.00000 0.00000 0.00000 0.00000 3.08586 D10 -0.00664 0.00000 0.00000 0.00000 0.00000 -0.00664 D11 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D12 -3.08046 0.00000 0.00000 0.00000 0.00000 -3.08045 D13 0.06780 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13796 D71 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02662 0.00000 0.00000 0.00000 0.00000 -0.02662 D73 2.83223 0.00000 0.00000 0.00000 -0.00001 2.83222 D74 -0.30744 0.00000 0.00000 0.00000 0.00000 -0.30745 D75 -0.32087 0.00000 0.00000 0.00000 0.00000 -0.32087 D76 2.82264 0.00000 0.00000 0.00000 0.00000 2.82264 D77 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D78 -0.02870 0.00000 0.00000 0.00000 0.00000 -0.02870 D79 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D80 3.11099 0.00000 0.00000 0.00000 0.00000 3.11099 D81 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D82 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D83 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D84 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10910 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.033744D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992422 7.926263 6.674479 2 9 0 -2.012815 10.810201 2.836194 3 9 0 2.405687 9.478113 -0.005474 4 8 0 1.073161 8.394346 4.464424 5 7 0 1.118382 11.165205 5.087058 6 7 0 2.145393 10.901986 5.926400 7 7 0 2.710383 12.537581 4.470283 8 7 0 -0.510280 7.358257 6.485309 9 7 0 3.788280 4.284548 11.982188 10 6 0 3.071117 11.749470 5.517595 11 6 0 1.475768 12.135528 4.227538 12 6 0 -0.105451 10.395134 5.143032 13 6 0 -0.065143 9.168715 4.190194 14 6 0 -1.364591 8.317172 4.369815 15 6 0 -1.370800 7.101475 3.431842 16 6 0 -1.497898 7.857759 5.798255 17 6 0 -2.208671 7.236062 8.038985 18 6 0 -0.890099 7.008176 7.764560 19 6 0 2.997587 4.747234 11.271076 20 6 0 0.110571 6.431330 8.681488 21 6 0 -0.107802 6.401576 10.064136 22 6 0 0.833103 5.847189 10.916916 23 6 0 2.017930 5.319323 10.391287 24 6 0 2.251957 5.351875 9.012394 25 6 0 1.301717 5.905072 8.168327 26 6 0 0.058992 9.653600 2.748379 27 6 0 1.184429 9.329541 1.992914 28 6 0 1.307927 9.805461 0.697718 29 6 0 0.345567 10.605363 0.104154 30 6 0 -0.782871 10.935015 0.846552 31 6 0 -0.904608 10.458182 2.140365 32 1 0 4.038784 11.805470 5.995618 33 1 0 0.813991 12.512981 3.461335 34 1 0 0.913096 7.954404 5.318294 35 1 0 -2.220334 8.953366 4.133339 36 1 0 -2.757000 7.022374 8.944264 37 1 0 -1.011019 6.829456 10.485058 38 1 0 0.658658 5.829544 11.986528 39 1 0 3.171168 4.943544 8.608245 40 1 0 1.476985 5.926922 7.099249 41 1 0 1.959542 8.711331 2.425284 42 1 0 0.477170 10.960378 -0.910679 43 1 0 -1.567714 11.557581 0.433980 44 1 0 -0.945211 11.045638 4.896467 45 1 0 -0.213812 10.059727 6.174863 46 1 0 -0.489617 6.482500 3.612907 47 1 0 -2.265653 6.497505 3.598672 48 1 0 -1.362897 7.423536 2.388149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899914 0.000000 3 F 8.727520 5.419659 0.000000 4 O 4.651065 4.243906 4.788545 0.000000 5 N 5.468945 3.872572 5.517003 2.840314 0.000000 6 N 5.984287 5.181554 6.105923 3.094401 1.352232 7 N 7.657984 5.287977 5.430063 4.454990 2.190501 8 N 2.553320 5.243050 7.424751 2.768527 4.370413 9 N 9.349427 12.644606 13.137303 8.987719 10.100229 10 C 7.260978 5.823960 6.008840 4.044485 2.083243 11 C 6.608339 3.982781 5.083797 3.770232 1.344628 12 C 4.095761 3.021891 5.801195 2.419254 1.447035 13 C 4.035383 2.884653 4.878972 1.403775 2.488186 14 C 2.848529 2.997897 5.891175 2.440807 3.845892 15 C 3.718148 3.810726 5.632532 2.951387 5.044767 16 C 1.733800 4.213770 7.179610 2.945739 4.276672 17 C 1.718290 6.315209 9.541092 4.988941 5.934756 18 C 2.539867 6.324925 8.794102 4.082494 5.337032 19 C 8.192383 11.533037 12.243045 7.958351 9.108449 20 C 3.986411 7.605968 9.487558 4.750120 6.028697 21 C 4.704836 8.678030 10.824960 6.059916 6.997643 22 C 6.079100 9.900950 11.617024 6.941203 7.896197 23 C 6.761244 10.172319 11.204398 6.743594 7.944707 24 C 6.292601 9.280466 9.918237 5.597341 7.105496 25 C 4.975583 7.967312 8.988682 4.468514 6.098921 26 C 5.263941 2.374410 3.622359 2.357768 2.979375 27 C 6.429022 3.622961 2.346722 2.644868 3.598298 28 C 7.599082 4.075526 1.344141 4.029197 4.599036 29 C 7.841487 3.614965 2.350916 4.942666 5.073460 30 C 6.920942 2.342438 3.607688 4.794669 4.652917 31 C 5.597122 1.355072 4.064876 3.684052 3.643537 32 H 8.058967 6.898867 6.640535 4.772341 3.124767 33 H 6.771341 3.358734 4.874698 4.246942 2.133571 34 H 4.134380 4.783028 5.735158 0.973789 3.225656 35 H 2.847534 2.274530 6.229383 3.356968 4.116897 36 H 2.454457 7.225646 10.619878 6.051562 6.860005 37 H 4.432771 8.680729 11.346389 6.560543 7.243720 38 H 6.778235 10.755107 12.655919 7.958145 8.734032 39 H 7.115188 9.726660 9.764448 5.786270 7.437860 40 H 4.914610 7.361981 7.996908 3.632294 5.622910 41 H 6.572209 4.511510 2.587583 2.245939 3.716731 42 H 8.875728 4.501293 2.595320 5.985939 6.035392 43 H 7.359354 2.554863 4.506132 5.764092 5.387041 44 H 4.133146 2.332367 6.141228 3.360036 2.075822 45 H 3.538638 3.866049 6.737701 2.712083 2.044540 46 H 4.209716 4.653215 5.518077 2.611993 5.165899 47 H 3.468448 4.386872 6.610244 3.936396 5.954361 48 H 4.613102 3.477447 4.914565 3.344811 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463519 6.423271 0.000000 9 N 9.119327 11.211741 7.625023 0.000000 10 C 1.319968 1.359453 5.748533 9.901027 0.000000 11 C 2.203669 1.320927 5.644842 11.274759 2.087685 12 C 2.436568 3.601610 3.344879 9.963657 3.473486 13 C 3.302289 4.373930 2.956934 9.970914 4.272987 14 C 4.628629 5.867484 2.474809 10.038045 5.724821 15 C 5.747201 6.876458 3.182780 10.375914 6.759057 16 C 4.749454 6.432253 1.302665 8.885525 6.008335 17 C 6.071235 8.064666 2.305076 7.760393 7.389481 18 C 5.268283 7.374962 1.379602 6.862490 6.574188 19 C 8.195899 10.345182 6.482757 1.159722 9.063071 20 C 5.631854 7.859999 2.463301 5.387842 6.859859 21 C 6.515477 8.768348 3.726289 4.831168 7.705617 22 C 7.223457 9.478640 4.871052 3.508522 8.306521 23 C 7.149656 9.361679 5.079937 2.595355 8.136882 24 C 6.351256 8.513243 4.247550 3.509865 7.335793 25 C 5.541406 7.723345 2.868384 4.832663 6.656887 26 C 4.001419 4.279274 4.422365 11.313599 4.597187 27 C 4.343771 4.330983 5.190338 11.489890 4.673224 28 C 5.407664 4.864526 6.541475 12.805151 5.488098 29 C 6.101304 5.328124 7.210778 13.888581 6.167897 30 C 5.863503 5.282279 6.683045 13.752327 6.110254 31 C 4.881959 4.777089 5.351969 12.529902 5.373964 32 H 2.099048 2.151112 6.380555 9.615926 1.080750 33 H 3.231792 2.148228 6.121217 12.213044 3.147344 34 H 3.252166 4.995486 1.934765 8.132774 4.370274 35 H 5.106052 6.105089 3.316689 10.931868 6.142786 36 H 6.942071 8.962494 3.347690 7.717861 8.249512 37 H 6.879666 9.088952 4.065509 5.634823 8.096052 38 H 8.041467 10.281112 5.828103 3.490210 9.094645 39 H 6.614192 8.660511 4.887817 3.492649 7.475476 40 H 5.154959 7.220356 2.524849 5.646465 6.240588 41 H 4.134165 4.402951 4.941117 10.689953 4.475296 42 H 7.037899 6.035691 8.285589 14.891480 6.976671 43 H 6.662106 5.962740 7.441175 14.660996 6.884673 44 H 3.260864 3.971259 4.038609 10.877763 4.124570 45 H 2.517337 4.194791 2.735363 9.115616 3.752065 46 H 5.641576 6.902109 3.003010 9.652786 6.636839 47 H 6.653954 7.874209 3.486389 10.575001 7.729588 48 H 6.076753 6.861512 4.185443 11.332848 6.940289 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 C 3.343319 1.553586 0.000000 14 C 4.761063 2.549750 1.563954 0.000000 15 C 5.837617 3.921412 2.559945 1.535497 0.000000 16 C 5.441429 2.967575 2.521359 1.506410 2.487575 17 C 7.218517 4.773868 4.810723 3.917152 4.684646 18 C 6.663152 4.354258 4.257296 3.669183 4.360301 19 C 10.320574 8.892724 8.892058 8.910693 9.277868 20 C 7.364734 5.317808 5.262687 4.931838 5.495665 21 C 8.333773 6.337647 6.493233 6.137941 6.787661 22 C 9.203478 7.409617 7.555671 7.334521 7.902958 23 C 9.205780 7.603734 7.590162 7.529054 7.943137 24 C 8.337582 6.779660 6.571973 6.589836 6.879537 25 C 7.374191 5.594031 5.324022 5.230307 5.568484 26 C 3.217939 2.512226 1.526222 2.538047 3.004125 27 C 3.598886 3.566864 2.532851 3.629332 3.682933 28 C 4.232849 4.701720 3.806331 4.779294 4.686422 29 C 4.541041 5.063389 4.350674 5.133841 5.128027 30 C 4.239545 4.382934 3.849012 4.427740 4.661053 31 C 3.582731 3.107835 2.563050 3.125053 3.626670 32 H 3.131149 4.459891 5.201370 6.633846 7.613417 33 H 1.080503 2.856354 3.533869 4.814184 5.835973 34 H 4.357539 2.650531 1.924607 2.493806 3.082592 35 H 4.878135 2.751529 2.166670 1.092228 2.154833 36 H 8.142983 5.731979 5.869757 4.953875 5.684593 37 H 8.572927 6.486243 6.781749 6.303531 7.067623 38 H 10.031701 8.262076 8.512154 8.264147 8.883645 39 H 8.590088 7.243187 6.917004 7.065321 7.216736 40 H 6.840578 5.127943 4.620604 4.608433 4.789502 41 H 3.899652 3.805988 2.724602 3.871230 3.833533 42 H 5.364648 6.107894 5.433514 6.185648 6.096198 43 H 4.897744 5.066032 4.698250 5.102187 5.374276 44 H 2.737967 1.090480 2.190019 2.810297 4.228791 45 H 3.309940 1.090374 2.180577 2.760251 4.196908 46 H 6.016414 4.218717 2.780141 2.168988 1.091969 47 H 6.795661 4.716253 3.511055 2.172042 1.092416 48 H 5.800365 4.242752 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735407 6.614061 5.702772 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717052 3.035005 2.503598 3.719811 1.400103 22 C 5.972993 4.411784 3.775535 2.453635 2.420829 23 C 6.316696 5.203015 4.267148 1.435633 2.792488 24 C 5.538191 4.939118 3.764696 2.454221 2.420797 25 C 4.155487 3.756473 2.486749 3.720701 1.399683 26 C 3.866612 6.243180 5.749879 10.263729 6.751849 27 C 4.882790 7.242290 6.557766 10.505682 7.368162 28 C 6.138540 8.535952 7.911787 11.842149 8.749800 29 C 6.585627 8.990988 8.552687 12.886079 9.541931 30 C 5.873681 8.212567 7.955526 12.698472 9.081169 31 C 4.527069 6.846631 6.598055 11.454778 7.748059 32 H 6.802810 8.005344 7.101906 8.873175 7.178171 33 H 5.698870 7.611652 7.191978 11.227955 8.045575 34 H 2.460202 4.202809 3.182935 7.075779 3.778210 35 H 2.119956 4.266538 4.328864 9.791095 5.699074 36 H 3.490068 1.079748 2.208444 6.611021 2.939617 37 H 4.822923 2.753720 2.729043 4.585019 2.160864 38 H 6.859964 5.077692 4.648960 2.674669 3.403797 39 H 6.179714 5.875573 4.633400 2.675694 3.403840 40 H 3.777651 4.022563 2.686045 4.594348 2.150580 41 H 4.905039 7.145912 6.287214 9.748827 6.910657 42 H 7.650943 10.058865 9.630634 13.905065 10.613969 43 H 6.516825 8.770545 8.654112 13.589167 9.854770 44 H 3.358758 5.097511 4.952787 9.790362 6.060767 45 H 2.576698 3.927785 3.506631 8.031628 4.421952 46 H 2.771951 4.807616 4.203920 8.591816 5.104249 47 H 2.697759 4.501677 4.416737 9.467362 5.611224 48 H 3.440290 5.716855 5.413119 10.250990 6.539242 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413991 2.788852 2.407824 1.386157 0.000000 26 C 8.007732 9.045054 9.002079 7.908970 6.706091 27 C 8.682595 9.585824 9.343941 8.138460 7.062327 28 C 10.065809 10.969292 10.704896 9.479423 8.427518 29 C 10.820287 11.823440 11.686065 10.516188 9.382848 30 C 10.294253 11.397788 11.422891 10.347106 9.124375 31 C 8.937399 10.065224 10.150212 9.124859 7.869880 32 H 7.934046 8.366402 8.091715 7.344561 6.857616 33 H 9.044112 10.000942 10.060935 9.174064 8.127614 34 H 5.096717 5.982585 5.822333 4.712969 3.531780 35 H 6.793290 8.061559 8.386362 7.535072 6.162635 36 H 2.942407 4.261603 5.272023 5.280612 4.280611 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243842 9.032164 8.658309 7.400099 6.425758 42 H 11.898380 12.890438 12.725167 11.535708 10.424219 43 H 11.020692 12.176389 12.284977 11.255659 10.000231 44 H 6.998098 8.150588 8.471359 7.718917 6.494550 45 H 5.340389 6.428730 6.725349 6.024572 4.850967 46 H 6.463025 7.449950 7.320329 6.160276 4.928910 47 H 6.816726 7.973826 8.116454 7.143505 5.827423 48 H 7.844772 8.946907 8.939122 7.825571 6.543420 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384247 32 H 5.569008 5.504471 6.286919 7.056164 7.107666 33 H 3.042103 3.525305 3.900284 3.889613 3.446307 34 H 3.197065 3.608708 4.993198 5.876813 5.635319 35 H 2.757493 4.039225 4.997817 5.054431 4.098317 36 H 7.296721 8.317400 9.605973 10.030517 9.207544 37 H 8.305234 9.120687 10.489334 11.129285 10.478953 38 H 10.016306 10.601826 11.986104 12.810046 12.338674 39 H 8.136848 8.182096 9.470287 10.599990 10.572417 40 H 5.901601 6.143131 7.486737 8.491129 8.323710 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409950 3.868945 3.377690 2.162440 1.083413 44 H 2.749632 3.988856 4.923836 4.982591 4.054677 45 H 3.461236 4.469557 5.690295 6.120795 5.429627 46 H 3.332304 3.678648 4.771955 5.477854 5.250105 47 H 4.010973 4.743623 5.668208 5.992047 5.428103 48 H 2.669216 3.205922 3.957830 4.273114 3.878587 31 32 33 34 35 31 C 0.000000 32 H 6.412119 0.000000 33 H 2.986761 4.162025 0.000000 34 H 4.435334 5.005936 4.923286 0.000000 35 H 2.822686 7.125948 4.725419 3.495773 0.000000 36 H 7.844053 8.817891 8.541736 5.242703 5.211692 37 H 9.100158 8.391442 9.217690 5.627004 6.805717 38 H 10.991588 9.111967 10.833807 7.003221 8.928574 39 H 9.426380 7.393551 9.452160 4.998794 8.072902 40 H 7.127049 6.506776 7.553155 2.756892 5.623714 41 H 3.366901 5.161804 4.103441 3.168201 4.521880 42 H 3.386795 7.816407 4.651723 6.930081 6.061909 43 H 2.135448 7.901018 3.968651 6.556968 4.570898 44 H 2.818306 5.160008 2.703237 3.631387 2.566302 45 H 4.112559 4.600469 3.799746 2.536930 3.068874 46 H 4.259888 7.383612 6.171634 2.653762 3.061275 47 H 4.434644 8.582877 6.759366 3.896679 2.513797 48 H 3.079043 7.835389 5.638530 3.748028 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.727043 2.458059 0.000000 39 H 6.291075 4.956791 4.302383 0.000000 40 H 4.746655 4.297492 4.956272 2.472722 0.000000 41 H 8.221645 8.793500 10.070470 7.341203 5.461844 42 H 11.094486 12.212373 13.881511 11.578853 9.512847 43 H 9.716349 11.121567 13.085431 11.533477 9.241230 44 H 5.987812 7.000920 8.947010 8.243629 6.076227 45 H 4.833518 5.444995 7.240932 6.599603 4.559973 46 H 5.818578 6.900631 8.477170 6.381468 4.041135 47 H 5.393724 7.007612 8.908081 7.554445 5.156254 48 H 6.714692 8.126296 9.937624 8.086884 5.700811 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471390 5.979413 4.534687 0.000000 45 H 4.538830 7.175900 6.085586 1.772361 0.000000 46 H 3.518027 6.438082 6.084761 4.762071 4.408655 47 H 4.912244 6.911914 6.008890 4.910535 4.851416 48 H 3.563480 5.174685 4.577232 4.425578 4.754903 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321113 0.0729817 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5292611865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4868071022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000010 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3456 3380. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 3633 725. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 2 cycles NFock= 2 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 0.000000078 0.000001603 0.000000972 2 9 0.000000370 0.000001695 0.000001135 3 9 -0.000001206 -0.000000089 -0.000000465 4 8 -0.000000385 -0.000000208 -0.000000269 5 7 0.000001355 -0.000000374 0.000000232 6 7 0.000001303 -0.000000948 -0.000000160 7 7 0.000001795 -0.000000961 0.000000030 8 7 -0.000000294 0.000000144 0.000000107 9 7 -0.000000264 -0.000002998 -0.000001906 10 6 0.000001719 -0.000001471 -0.000000225 11 6 0.000001495 -0.000000521 0.000000237 12 6 0.000000877 0.000000313 0.000000498 13 6 -0.000000032 0.000000447 0.000000246 14 6 -0.000000463 0.000001046 0.000000455 15 6 -0.000001373 0.000001274 0.000000294 16 6 -0.000000265 0.000000872 0.000000452 17 6 0.000000140 0.000000911 0.000000559 18 6 -0.000000046 0.000000236 0.000000046 19 6 0.000000089 -0.000002557 -0.000001299 20 6 -0.000000078 -0.000000465 -0.000000294 21 6 0.000000325 -0.000000581 -0.000000296 22 6 0.000000160 -0.000001202 -0.000000604 23 6 -0.000000233 -0.000001736 -0.000001194 24 6 -0.000000547 -0.000001641 -0.000001316 25 6 -0.000000564 -0.000000965 -0.000000777 26 6 -0.000000251 0.000000651 0.000000300 27 6 -0.000000642 0.000000191 -0.000000129 28 6 -0.000000812 0.000000346 -0.000000058 29 6 -0.000000590 0.000000972 0.000000368 30 6 -0.000000175 0.000001403 0.000000772 31 6 -0.000000031 0.000001260 0.000000749 32 1 0.000001882 -0.000002000 -0.000000546 33 1 0.000001483 0.000000082 0.000000537 34 1 -0.000000329 -0.000000278 -0.000000273 35 1 -0.000000200 0.000001571 0.000000879 36 1 0.000000315 0.000001004 0.000000711 37 1 0.000000691 -0.000000206 0.000000116 38 1 0.000000634 -0.000001373 -0.000000563 39 1 -0.000000870 -0.000002073 -0.000001528 40 1 -0.000000841 -0.000000885 -0.000000812 41 1 -0.000000847 -0.000000294 -0.000000469 42 1 -0.000000718 0.000001071 0.000000397 43 1 0.000000013 0.000001894 0.000001138 44 1 0.000001134 0.000000764 0.000000850 45 1 0.000001030 0.000000169 0.000000447 46 1 -0.000001650 0.000000768 -0.000000110 47 1 -0.000001648 0.000001695 0.000000442 48 1 -0.000001532 0.000001443 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002998 RMS 0.000000955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000064 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= 7.41D-11 DEPred=-6.03D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00147 0.00295 0.00419 0.00681 0.00736 Eigenvalues --- 0.00963 0.01064 0.01503 0.01635 0.01805 Eigenvalues --- 0.01931 0.01954 0.02082 0.02106 0.02129 Eigenvalues --- 0.02156 0.02170 0.02172 0.02203 0.02212 Eigenvalues --- 0.02218 0.02237 0.02245 0.02247 0.02257 Eigenvalues --- 0.02269 0.02278 0.02299 0.02345 0.02494 Eigenvalues --- 0.02567 0.03063 0.03431 0.04366 0.04777 Eigenvalues --- 0.04823 0.05309 0.05545 0.05622 0.05696 Eigenvalues --- 0.06049 0.06507 0.06712 0.07092 0.08093 Eigenvalues --- 0.08414 0.08461 0.09532 0.10955 0.12944 Eigenvalues --- 0.14196 0.15530 0.15885 0.15943 0.15999 Eigenvalues --- 0.16002 0.16004 0.16005 0.16006 0.16018 Eigenvalues --- 0.16028 0.16095 0.16297 0.18521 0.19112 Eigenvalues --- 0.19477 0.20261 0.21241 0.22024 0.22145 Eigenvalues --- 0.22936 0.23053 0.23492 0.23828 0.24004 Eigenvalues --- 0.24560 0.24790 0.24883 0.24997 0.25115 Eigenvalues --- 0.25400 0.25812 0.26147 0.26611 0.27222 Eigenvalues --- 0.29124 0.29699 0.30235 0.30396 0.31538 Eigenvalues --- 0.32680 0.34135 0.34588 0.34603 0.34665 Eigenvalues --- 0.34713 0.34848 0.35077 0.35224 0.35441 Eigenvalues --- 0.35504 0.35565 0.35587 0.35593 0.35616 Eigenvalues --- 0.35866 0.35894 0.36008 0.36433 0.38161 Eigenvalues --- 0.39476 0.40060 0.41019 0.42343 0.42592 Eigenvalues --- 0.43201 0.43742 0.45311 0.45872 0.46702 Eigenvalues --- 0.47052 0.47191 0.47498 0.47707 0.48012 Eigenvalues --- 0.48350 0.48695 0.49489 0.50859 0.52222 Eigenvalues --- 0.53126 0.53335 0.53966 0.55831 0.59531 Eigenvalues --- 0.63806 0.67327 1.28308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.31496381D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.42276 0.45243 0.05457 0.13893 -0.06870 Iteration 1 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86212 0.00000 0.00000 0.00000 0.00000 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 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0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.738992D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992421 7.926265 6.674480 2 9 0 -2.012819 10.810195 2.836190 3 9 0 2.405689 9.478118 -0.005473 4 8 0 1.073160 8.394348 4.464425 5 7 0 1.118381 11.165205 5.087058 6 7 0 2.145386 10.901990 5.926410 7 7 0 2.710389 12.537576 4.470288 8 7 0 -0.510280 7.358259 6.485310 9 7 0 3.788281 4.284544 11.982184 10 6 0 3.071114 11.749470 5.517607 11 6 0 1.475774 12.135524 4.227536 12 6 0 -0.105454 10.395137 5.143030 13 6 0 -0.065144 9.168716 4.190193 14 6 0 -1.364591 8.317172 4.369816 15 6 0 -1.370799 7.101473 3.431845 16 6 0 -1.497898 7.857761 5.798256 17 6 0 -2.208670 7.236065 8.038987 18 6 0 -0.890098 7.008178 7.764561 19 6 0 2.997588 4.747231 11.271073 20 6 0 0.110571 6.431331 8.681488 21 6 0 -0.107798 6.401580 10.064137 22 6 0 0.833106 5.847192 10.916916 23 6 0 2.017931 5.319322 10.391284 24 6 0 2.251955 5.351870 9.012391 25 6 0 1.301716 5.905069 8.168325 26 6 0 0.058991 9.653599 2.748378 27 6 0 1.184430 9.329544 1.992914 28 6 0 1.307927 9.805463 0.697718 29 6 0 0.345566 10.605363 0.104152 30 6 0 -0.782873 10.935012 0.846550 31 6 0 -0.904610 10.458179 2.140363 32 1 0 4.038777 11.805471 5.995636 33 1 0 0.814004 12.512972 3.461325 34 1 0 0.913095 7.954408 5.318296 35 1 0 -2.220336 8.953364 4.133338 36 1 0 -2.756999 7.022377 8.944265 37 1 0 -1.011013 6.829463 10.485060 38 1 0 0.658664 5.829549 11.986527 39 1 0 3.171164 4.943536 8.608241 40 1 0 1.476982 5.926917 7.099247 41 1 0 1.959544 8.711336 2.425285 42 1 0 0.477168 10.960378 -0.910681 43 1 0 -1.567718 11.557575 0.433976 44 1 0 -0.945212 11.045642 4.896459 45 1 0 -0.213819 10.059732 6.174860 46 1 0 -0.489617 6.482499 3.612911 47 1 0 -2.265652 6.497504 3.598673 48 1 0 -1.362894 7.423532 2.388151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899913 0.000000 3 F 8.727521 5.419659 0.000000 4 O 4.651064 4.243906 4.788548 0.000000 5 N 5.468943 3.872577 5.517001 2.840311 0.000000 6 N 5.984280 5.181559 6.105932 3.094403 1.352232 7 N 7.657982 5.287988 5.430061 4.454984 2.190501 8 N 2.553320 5.243049 7.424752 2.768526 4.370410 9 N 9.349427 12.644607 13.137302 8.987717 10.100229 10 C 7.260972 5.823969 6.008847 4.044484 2.083243 11 C 6.608340 3.982791 5.083790 3.770226 1.344628 12 C 4.095760 3.021891 5.801194 2.419254 1.447035 13 C 4.035383 2.884652 4.878972 1.403776 2.488186 14 C 2.848529 2.997895 5.891177 2.440807 3.845892 15 C 3.718148 3.810723 5.632536 2.951387 5.044766 16 C 1.733800 4.213768 7.179612 2.945738 4.276670 17 C 1.718290 6.315208 9.541093 4.988940 5.934753 18 C 2.539866 6.324925 8.794103 4.082492 5.337029 19 C 8.192383 11.533038 12.243044 7.958350 9.108449 20 C 3.986411 7.605968 9.487559 4.750119 6.028696 21 C 4.704836 8.678030 10.824960 6.059914 6.997639 22 C 6.079101 9.900950 11.617023 6.941200 7.896194 23 C 6.761244 10.172320 11.204397 6.743592 7.944706 24 C 6.292601 9.280467 9.918238 5.597341 7.105497 25 C 4.975582 7.967313 8.988683 4.468514 6.098922 26 C 5.263941 2.374410 3.622359 2.357769 2.979377 27 C 6.429023 3.622961 2.346722 2.644870 3.598297 28 C 7.599083 4.075525 1.344141 4.029199 4.599036 29 C 7.841488 3.614964 2.350916 4.942667 5.073462 30 C 6.920942 2.342438 3.607688 4.794669 4.652920 31 C 5.597121 1.355072 4.064876 3.684052 3.643541 32 H 8.058959 6.898876 6.640547 4.772342 3.124767 33 H 6.771345 3.358746 4.874679 4.246932 2.133571 34 H 4.134378 4.783027 5.735160 0.973789 3.225652 35 H 2.847534 2.274528 6.229385 3.356968 4.116899 36 H 2.454457 7.225645 10.619879 6.051561 6.860003 37 H 4.432772 8.680729 11.346388 6.560540 7.243715 38 H 6.778236 10.755107 12.655917 7.958142 8.734028 39 H 7.115187 9.726661 9.764449 5.786271 7.437863 40 H 4.914609 7.361981 7.996911 3.632296 5.622914 41 H 6.572211 4.511510 2.587583 2.245941 3.716728 42 H 8.875729 4.501292 2.595320 5.985940 6.035394 43 H 7.359354 2.554863 4.506132 5.764093 5.387045 44 H 4.133151 2.332365 6.141222 3.360035 2.075823 45 H 3.538634 3.866047 6.737702 2.712085 2.044540 46 H 4.209714 4.653214 5.518083 2.611994 5.165898 47 H 3.468449 4.386869 6.610248 3.936396 5.954361 48 H 4.613103 3.477446 4.914568 3.344811 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463514 6.423266 0.000000 9 N 9.119325 11.211734 7.625023 0.000000 10 C 1.319968 1.359453 5.748527 9.901020 0.000000 11 C 2.203669 1.320927 5.644839 11.274756 2.087685 12 C 2.436568 3.601610 3.344881 9.963662 3.473487 13 C 3.302291 4.373929 2.956934 9.970915 4.272989 14 C 4.628629 5.867484 2.474809 10.038044 5.724821 15 C 5.747202 6.876458 3.182779 10.375910 6.759058 16 C 4.749449 6.432250 1.302665 8.885524 6.008330 17 C 6.071226 8.064662 2.305076 7.760394 7.389472 18 C 5.268276 7.374956 1.379602 6.862490 6.574180 19 C 8.195897 10.345175 6.482756 1.159722 9.063063 20 C 5.631848 7.859993 2.463300 5.387842 6.859851 21 C 6.515467 8.768339 3.726289 4.831168 7.705604 22 C 7.223448 9.478631 4.871051 3.508522 8.306509 23 C 7.149652 9.361671 5.079936 2.595355 8.136874 24 C 6.351257 8.513239 4.247550 3.509865 7.335790 25 C 5.541406 7.723341 2.868384 4.832663 6.656883 26 C 4.001426 4.279276 4.422366 11.313600 4.597194 27 C 4.343778 4.330981 5.190339 11.489890 4.673230 28 C 5.407673 4.864527 6.541476 12.805150 5.488107 29 C 6.101313 5.328130 7.210779 13.888581 6.167907 30 C 5.863512 5.282288 6.683044 13.752328 6.110265 31 C 4.881966 4.777097 5.351969 12.529902 5.373974 32 H 2.099048 2.151111 6.380548 9.615917 1.080750 33 H 3.231792 2.148228 6.121215 12.213041 3.147344 34 H 3.252166 4.995479 1.934763 8.132773 4.370271 35 H 5.106053 6.105093 3.316689 10.931868 6.142789 36 H 6.942061 8.962489 3.347690 7.717861 8.249502 37 H 6.879652 9.088942 4.065509 5.634823 8.096037 38 H 8.041456 10.281102 5.828102 3.490210 9.094631 39 H 6.614197 8.660509 4.887817 3.492649 7.475477 40 H 5.154965 7.220355 2.524850 5.646465 6.240590 41 H 4.134172 4.402944 4.941118 10.689953 4.475299 42 H 7.037909 6.035698 8.285589 14.891480 6.976683 43 H 6.662114 5.962752 7.441174 14.660997 6.884685 44 H 3.260863 3.971260 4.038614 10.877771 4.124569 45 H 2.517335 4.194791 2.735365 9.115625 3.752064 46 H 5.641578 6.902107 3.003008 9.652779 6.636840 47 H 6.653955 7.874209 3.486388 10.574997 7.729588 48 H 6.076756 6.861513 4.185442 11.332843 6.940292 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343317 1.553586 0.000000 14 C 4.761064 2.549750 1.563955 0.000000 15 C 5.837616 3.921412 2.559945 1.535497 0.000000 16 C 5.441428 2.967574 2.521359 1.506410 2.487575 17 C 7.218516 4.773869 4.810723 3.917152 4.684645 18 C 6.663149 4.354260 4.257297 3.669183 4.360299 19 C 10.320571 8.892729 8.892059 8.910692 9.277864 20 C 7.364732 5.317811 5.262687 4.931837 5.495662 21 C 8.333769 6.337649 6.493233 6.137941 6.787659 22 C 9.203474 7.409619 7.555671 7.334521 7.902956 23 C 9.205777 7.603739 7.590163 7.529054 7.943133 24 C 8.337580 6.779666 6.571975 6.589835 6.879532 25 C 7.374190 5.594037 5.324024 5.230307 5.568479 26 C 3.217939 2.512225 1.526222 2.538047 3.004126 27 C 3.598880 3.566863 2.532852 3.629334 3.682935 28 C 4.232844 4.701718 3.806331 4.779295 4.686425 29 C 4.541041 5.063388 4.350675 5.133843 5.128030 30 C 4.239550 4.382933 3.849011 4.427740 4.661054 31 C 3.582737 3.107834 2.563050 3.125053 3.626670 32 H 3.131149 4.459892 5.201372 6.633846 7.613418 33 H 1.080503 2.856354 3.533864 4.814184 5.835970 34 H 4.357533 2.650531 1.924607 2.493806 3.082591 35 H 4.878139 2.751529 2.166670 1.092228 2.154833 36 H 8.142982 5.731980 5.869757 4.953875 5.684592 37 H 8.572922 6.486243 6.781749 6.303531 7.067622 38 H 10.031696 8.262078 8.512154 8.264147 8.883643 39 H 8.590087 7.243194 6.917007 7.065320 7.216731 40 H 6.840579 5.127951 4.620607 4.608433 4.789496 41 H 3.899642 3.805987 2.724603 3.871233 3.833537 42 H 5.364649 6.107893 5.433514 6.185649 6.096200 43 H 4.897752 5.066031 4.698249 5.102187 5.374276 44 H 2.737969 1.090480 2.190018 2.810299 4.228793 45 H 3.309941 1.090374 2.180577 2.760250 4.196907 46 H 6.016412 4.218717 2.780143 2.168988 1.091969 47 H 6.795661 4.716253 3.511055 2.172042 1.092416 48 H 5.800365 4.242752 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735407 6.614061 5.702772 0.000000 20 C 3.596513 2.537575 1.474737 4.228121 0.000000 21 C 4.717052 3.035006 2.503598 3.719811 1.400103 22 C 5.972993 4.411785 3.775535 2.453635 2.420829 23 C 6.316695 5.203015 4.267147 1.435633 2.792488 24 C 5.538191 4.939118 3.764696 2.454221 2.420797 25 C 4.155487 3.756473 2.486750 3.720701 1.399683 26 C 3.866612 6.243180 5.749879 10.263729 6.751849 27 C 4.882791 7.242291 6.557767 10.505682 7.368163 28 C 6.138541 8.535953 7.911788 11.842149 8.749800 29 C 6.585627 8.990989 8.552687 12.886079 9.541931 30 C 5.873681 8.212567 7.955526 12.698472 9.081169 31 C 4.527068 6.846631 6.598054 11.454778 7.748059 32 H 6.802804 8.005333 7.101896 8.873166 7.178160 33 H 5.698870 7.611655 7.191978 11.227953 8.045575 34 H 2.460201 4.202807 3.182933 7.075778 3.778209 35 H 2.119956 4.266538 4.328864 9.791095 5.699074 36 H 3.490068 1.079748 2.208443 6.611021 2.939617 37 H 4.822923 2.753721 2.729043 4.585019 2.160864 38 H 6.859964 5.077693 4.648960 2.674669 3.403797 39 H 6.179714 5.875573 4.633400 2.675694 3.403840 40 H 3.777651 4.022563 2.686045 4.594348 2.150581 41 H 4.905041 7.145914 6.287215 9.748827 6.910658 42 H 7.650944 10.058866 9.630634 13.905065 10.613970 43 H 6.516824 8.770545 8.654112 13.589168 9.854770 44 H 3.358762 5.097517 4.952793 9.790370 6.060775 45 H 2.576696 3.927785 3.506634 8.031637 4.421957 46 H 2.771950 4.807614 4.203917 8.591809 5.104244 47 H 2.697760 4.501678 4.416736 9.467358 5.611223 48 H 3.440290 5.716855 5.413117 10.250985 6.539240 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413992 2.788852 2.407823 1.386157 0.000000 26 C 8.007732 9.045054 9.002079 7.908971 6.706092 27 C 8.682595 9.585823 9.343940 8.138461 7.062328 28 C 10.065808 10.969292 10.704896 9.479423 8.427519 29 C 10.820287 11.823440 11.686065 10.516189 9.382850 30 C 10.294253 11.397788 11.422891 10.347107 9.124375 31 C 8.937399 10.065224 10.150212 9.124860 7.869880 32 H 7.934029 8.366386 8.091704 7.344557 6.857612 33 H 9.044111 10.000940 10.060933 9.174062 8.127613 34 H 5.096714 5.982582 5.822332 4.712970 3.531781 35 H 6.793290 8.061559 8.386362 7.535072 6.162635 36 H 2.942408 4.261604 5.272022 5.280611 4.280610 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243842 9.032163 8.658309 7.400100 6.425759 42 H 11.898380 12.890438 12.725167 11.535709 10.424220 43 H 11.020692 12.176390 12.284978 11.255660 10.000232 44 H 6.998104 8.150595 8.471367 7.718926 6.494558 45 H 5.340392 6.428735 6.725357 6.024582 4.850977 46 H 6.463021 7.449945 7.320322 6.160269 4.928903 47 H 6.816726 7.973825 8.116450 7.143500 5.827419 48 H 7.844770 8.946904 8.939118 7.825566 6.543416 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428751 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394832 2.379001 2.720769 2.393900 1.384247 32 H 5.569016 5.504480 6.286931 7.056178 7.107679 33 H 3.042096 3.525289 3.900268 3.889603 3.446306 34 H 3.197065 3.608710 4.993200 5.876815 5.635319 35 H 2.757494 4.039227 4.997819 5.054433 4.098317 36 H 7.296722 8.317401 9.605974 10.030518 9.207545 37 H 8.305233 9.120686 10.489334 11.129284 10.478953 38 H 10.016305 10.601825 11.986102 12.810046 12.338674 39 H 8.136849 8.182097 9.470288 10.599991 10.572419 40 H 5.901603 6.143133 7.486740 8.491131 8.323712 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749629 3.988852 4.923830 4.982585 4.054671 45 H 3.461235 4.469558 5.690295 6.120794 5.429625 46 H 3.332306 3.678653 4.771960 5.477858 5.250107 47 H 4.010973 4.743625 5.668210 5.992049 5.428102 48 H 2.669217 3.205924 3.957833 4.273117 3.878588 31 32 33 34 35 31 C 0.000000 32 H 6.412129 0.000000 33 H 2.986762 4.162025 0.000000 34 H 4.435334 5.005933 4.923278 0.000000 35 H 2.822686 7.125950 4.725424 3.495773 0.000000 36 H 7.844053 8.817878 8.541740 5.242701 5.211693 37 H 9.100158 8.391422 9.217690 5.627001 6.805717 38 H 10.991588 9.111948 10.833805 7.003218 8.928575 39 H 9.426382 7.393552 9.452158 4.998796 8.072902 40 H 7.127051 6.506778 7.553154 2.756895 5.623714 41 H 3.366901 5.161811 4.103422 3.168204 4.521883 42 H 3.386795 7.816422 4.651714 6.930083 6.061910 43 H 2.135448 7.901032 3.968656 6.556968 4.570898 44 H 2.818302 5.160007 2.703240 3.631388 2.566305 45 H 4.112557 4.600468 3.799747 2.536932 3.068872 46 H 4.259889 7.383614 6.171629 2.653762 3.061275 47 H 4.434643 8.582877 6.759364 3.896679 2.513796 48 H 3.079043 7.835393 5.638526 3.748027 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.727045 2.458059 0.000000 39 H 6.291074 4.956792 4.302383 0.000000 40 H 4.746653 4.297492 4.956273 2.472722 0.000000 41 H 8.221646 8.793499 10.070469 7.341204 5.461847 42 H 11.094487 12.212373 13.881510 11.578854 9.512849 43 H 9.716349 11.121567 13.085431 11.533478 9.241231 44 H 5.987818 7.000925 8.947017 8.243638 6.076236 45 H 4.833517 5.444995 7.240936 6.599615 4.559984 46 H 5.818576 6.900628 8.477166 6.381460 4.041128 47 H 5.393725 7.007613 8.908080 7.554439 5.156248 48 H 6.714692 8.126295 9.937621 8.086877 5.700805 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519187 0.000000 44 H 4.471386 5.979407 4.534683 0.000000 45 H 4.538832 7.175899 6.085584 1.772361 0.000000 46 H 3.518034 6.438087 6.084762 4.762072 4.408655 47 H 4.912248 6.911916 6.008889 4.910537 4.851415 48 H 3.563483 5.174688 4.577233 4.425579 4.754902 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321113 0.0729817 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5292534204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4867993406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000000 0.000002 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3274 3011. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2367 81. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000027 0.000001653 0.000000921 2 9 0.000000249 0.000001756 0.000001177 3 9 -0.000001288 -0.000000075 -0.000000406 4 8 -0.000000360 0.000000005 -0.000000595 5 7 0.000000856 -0.000000111 0.000000461 6 7 0.000001472 -0.000001256 -0.000000164 7 7 0.000001558 -0.000000985 0.000000151 8 7 -0.000000385 0.000000306 0.000000021 9 7 -0.000000075 -0.000003064 -0.000001730 10 6 0.000001764 -0.000001322 -0.000000420 11 6 0.000001839 -0.000000587 -0.000000032 12 6 0.000001210 0.000000447 0.000000404 13 6 -0.000000196 0.000000160 0.000000389 14 6 -0.000000423 0.000001220 0.000000442 15 6 -0.000001430 0.000001084 0.000000265 16 6 -0.000000266 0.000000676 0.000000439 17 6 0.000000252 0.000000775 0.000000470 18 6 0.000000072 0.000000194 0.000000271 19 6 -0.000000338 -0.000002325 -0.000001714 20 6 -0.000000136 -0.000000436 -0.000000367 21 6 0.000000370 -0.000000626 -0.000000378 22 6 0.000000358 -0.000001299 -0.000000632 23 6 -0.000000053 -0.000001831 -0.000000975 24 6 -0.000000606 -0.000001620 -0.000001171 25 6 -0.000000609 -0.000000947 -0.000000701 26 6 -0.000000145 0.000000564 0.000000292 27 6 -0.000000718 0.000000175 -0.000000099 28 6 -0.000000756 0.000000385 -0.000000231 29 6 -0.000000545 0.000000905 0.000000500 30 6 -0.000000189 0.000001445 0.000000669 31 6 0.000000019 0.000001310 0.000000724 32 1 0.000001856 -0.000002067 -0.000000514 33 1 0.000001463 0.000000132 0.000000661 34 1 -0.000000345 -0.000000346 -0.000000162 35 1 -0.000000107 0.000001575 0.000000879 36 1 0.000000249 0.000000979 0.000000753 37 1 0.000000656 -0.000000178 0.000000098 38 1 0.000000645 -0.000001352 -0.000000621 39 1 -0.000000920 -0.000002040 -0.000001497 40 1 -0.000000869 -0.000000881 -0.000000828 41 1 -0.000000826 -0.000000354 -0.000000411 42 1 -0.000000677 0.000001058 0.000000390 43 1 0.000000008 0.000001894 0.000001182 44 1 0.000001113 0.000000803 0.000000914 45 1 0.000001012 0.000000147 0.000000479 46 1 -0.000001647 0.000000810 -0.000000110 47 1 -0.000001617 0.000001729 0.000000455 48 1 -0.000001524 0.000001513 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003064 RMS 0.000000960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000283 RMS 0.000000058 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= -1.13D-10 DEPred=-3.74D-12 R= 3.03D+01 Trust test= 3.03D+01 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00267 0.00374 0.00394 0.00704 0.00951 Eigenvalues --- 0.01047 0.01191 0.01500 0.01641 0.01756 Eigenvalues --- 0.01841 0.01939 0.02031 0.02103 0.02146 Eigenvalues --- 0.02165 0.02172 0.02191 0.02206 0.02214 Eigenvalues --- 0.02223 0.02237 0.02243 0.02246 0.02252 Eigenvalues --- 0.02276 0.02281 0.02299 0.02348 0.02496 Eigenvalues --- 0.02818 0.03462 0.03935 0.04410 0.04864 Eigenvalues --- 0.04929 0.05229 0.05477 0.05574 0.05625 Eigenvalues --- 0.05946 0.06534 0.06812 0.07162 0.07314 Eigenvalues --- 0.08288 0.08592 0.09344 0.10663 0.13093 Eigenvalues --- 0.14673 0.14747 0.15915 0.15933 0.15998 Eigenvalues --- 0.15999 0.16005 0.16006 0.16010 0.16017 Eigenvalues --- 0.16034 0.16080 0.16220 0.18450 0.18902 Eigenvalues --- 0.19541 0.19834 0.21449 0.21881 0.22130 Eigenvalues --- 0.22739 0.23157 0.23301 0.23704 0.24138 Eigenvalues --- 0.24584 0.24833 0.24929 0.24982 0.25108 Eigenvalues --- 0.25296 0.25832 0.26356 0.26848 0.27256 Eigenvalues --- 0.28421 0.29219 0.30200 0.30424 0.31371 Eigenvalues --- 0.32656 0.32771 0.34300 0.34544 0.34621 Eigenvalues --- 0.34649 0.34841 0.35148 0.35276 0.35446 Eigenvalues --- 0.35491 0.35518 0.35563 0.35578 0.35603 Eigenvalues --- 0.35855 0.35910 0.36030 0.36308 0.37311 Eigenvalues --- 0.39135 0.40471 0.41215 0.42514 0.42578 Eigenvalues --- 0.43426 0.44166 0.45723 0.45883 0.46769 Eigenvalues --- 0.47063 0.47233 0.47426 0.47729 0.48061 Eigenvalues --- 0.48554 0.49280 0.49761 0.51115 0.52782 Eigenvalues --- 0.53226 0.53479 0.54039 0.55954 0.59585 Eigenvalues --- 0.63796 0.67036 1.28387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.26903 0.14731 0.27505 0.20012 0.10849 Iteration 1 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.998940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992421 7.926265 6.674480 2 9 0 -2.012816 10.810201 2.836193 3 9 0 2.405687 9.478112 -0.005474 4 8 0 1.073161 8.394347 4.464424 5 7 0 1.118381 11.165206 5.087058 6 7 0 2.145390 10.901989 5.926403 7 7 0 2.710383 12.537582 4.470285 8 7 0 -0.510280 7.358257 6.485309 9 7 0 3.788280 4.284545 11.982186 10 6 0 3.071115 11.749472 5.517600 11 6 0 1.475769 12.135527 4.227536 12 6 0 -0.105452 10.395135 5.143032 13 6 0 -0.065143 9.168715 4.190194 14 6 0 -1.364591 8.317172 4.369816 15 6 0 -1.370800 7.101474 3.431843 16 6 0 -1.497898 7.857759 5.798255 17 6 0 -2.208670 7.236064 8.038986 18 6 0 -0.890098 7.008177 7.764561 19 6 0 2.997587 4.747232 11.271074 20 6 0 0.110571 6.431330 8.681488 21 6 0 -0.107800 6.401577 10.064136 22 6 0 0.833104 5.847189 10.916916 23 6 0 2.017930 5.319322 10.391286 24 6 0 2.251956 5.351873 9.012393 25 6 0 1.301716 5.905070 8.168326 26 6 0 0.058991 9.653599 2.748379 27 6 0 1.184429 9.329541 1.992914 28 6 0 1.307927 9.805460 0.697718 29 6 0 0.345567 10.605362 0.104154 30 6 0 -0.782871 10.935014 0.846551 31 6 0 -0.904608 10.458182 2.140365 32 1 0 4.038780 11.805475 5.995625 33 1 0 0.813995 12.512977 3.461330 34 1 0 0.913096 7.954405 5.318295 35 1 0 -2.220335 8.953365 4.133339 36 1 0 -2.756999 7.022377 8.944265 37 1 0 -1.011017 6.829458 10.485059 38 1 0 0.658660 5.829545 11.986527 39 1 0 3.171166 4.943541 8.608243 40 1 0 1.476984 5.926920 7.099248 41 1 0 1.959542 8.711330 2.425284 42 1 0 0.477170 10.960377 -0.910680 43 1 0 -1.567714 11.557579 0.433978 44 1 0 -0.945212 11.045639 4.896465 45 1 0 -0.213814 10.059728 6.174862 46 1 0 -0.489617 6.482500 3.612908 47 1 0 -2.265653 6.497504 3.598672 48 1 0 -1.362895 7.423535 2.388150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899914 0.000000 3 F 8.727519 5.419659 0.000000 4 O 4.651065 4.243906 4.788545 0.000000 5 N 5.468944 3.872572 5.517003 2.840313 0.000000 6 N 5.984284 5.181554 6.105928 3.094403 1.352232 7 N 7.657983 5.287978 5.430065 4.454989 2.190501 8 N 2.553320 5.243051 7.424751 2.768527 4.370413 9 N 9.349427 12.644607 13.137302 8.987718 10.100231 10 C 7.260975 5.823961 6.008845 4.044486 2.083243 11 C 6.608339 3.982782 5.083796 3.770230 1.344628 12 C 4.095759 3.021890 5.801195 2.419254 1.447035 13 C 4.035383 2.884653 4.878972 1.403775 2.488186 14 C 2.848529 2.997897 5.891175 2.440808 3.845892 15 C 3.718149 3.810726 5.632532 2.951387 5.044767 16 C 1.733800 4.213771 7.179610 2.945739 4.276672 17 C 1.718290 6.315210 9.541091 4.988941 5.934755 18 C 2.539867 6.324926 8.794102 4.082494 5.337031 19 C 8.192383 11.533038 12.243044 7.958351 9.108451 20 C 3.986411 7.605968 9.487558 4.750120 6.028698 21 C 4.704836 8.678030 10.824959 6.059915 6.997642 22 C 6.079100 9.900951 11.617023 6.941202 7.896197 23 C 6.761244 10.172320 11.204397 6.743593 7.944708 24 C 6.292601 9.280467 9.918236 5.597341 7.105497 25 C 4.975583 7.967312 8.988681 4.468514 6.098922 26 C 5.263941 2.374410 3.622359 2.357768 2.979376 27 C 6.429021 3.622961 2.346722 2.644868 3.598299 28 C 7.599082 4.075526 1.344141 4.029197 4.599037 29 C 7.841487 3.614964 2.350916 4.942666 5.073460 30 C 6.920942 2.342438 3.607688 4.794669 4.652917 31 C 5.597122 1.355072 4.064876 3.684052 3.643538 32 H 8.058964 6.898869 6.640542 4.772344 3.124767 33 H 6.771341 3.358735 4.874692 4.246938 2.133571 34 H 4.134380 4.783028 5.735157 0.973789 3.225656 35 H 2.847534 2.274531 6.229383 3.356968 4.116897 36 H 2.454457 7.225646 10.619878 6.051562 6.860004 37 H 4.432771 8.680729 11.346388 6.560542 7.243719 38 H 6.778236 10.755107 12.655918 7.958144 8.734031 39 H 7.115188 9.726661 9.764447 5.786270 7.437862 40 H 4.914610 7.361981 7.996908 3.632294 5.622912 41 H 6.572209 4.511510 2.587583 2.245939 3.716732 42 H 8.875728 4.501293 2.595320 5.985939 6.035392 43 H 7.359354 2.554863 4.506132 5.764092 5.387041 44 H 4.133146 2.332366 6.141227 3.360036 2.075822 45 H 3.538636 3.866049 6.737702 2.712084 2.044540 46 H 4.209716 4.653215 5.518076 2.611994 5.165898 47 H 3.468450 4.386873 6.610243 3.936396 5.954361 48 H 4.613103 3.477448 4.914564 3.344811 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463519 6.423271 0.000000 9 N 9.119329 11.211741 7.625023 0.000000 10 C 1.319968 1.359453 5.748533 9.901028 0.000000 11 C 2.203669 1.320927 5.644842 11.274760 2.087685 12 C 2.436568 3.601610 3.344880 9.963659 3.473486 13 C 3.302290 4.373930 2.956934 9.970914 4.272988 14 C 4.628630 5.867484 2.474809 10.038045 5.724822 15 C 5.747203 6.876459 3.182780 10.375912 6.759059 16 C 4.749453 6.432253 1.302665 8.885524 6.008334 17 C 6.071232 8.064665 2.305076 7.760393 7.389478 18 C 5.268281 7.374961 1.379602 6.862490 6.574187 19 C 8.195901 10.345182 6.482756 1.159722 9.063071 20 C 5.631854 7.859998 2.463300 5.387842 6.859858 21 C 6.515475 8.768346 3.726289 4.831168 7.705614 22 C 7.223455 9.478638 4.871051 3.508522 8.306519 23 C 7.149657 9.361678 5.079936 2.595355 8.136882 24 C 6.351258 8.513244 4.247549 3.509865 7.335795 25 C 5.541408 7.723345 2.868384 4.832663 6.656888 26 C 4.001422 4.279275 4.422365 11.313599 4.597190 27 C 4.343774 4.330985 5.190338 11.489890 4.673228 28 C 5.407668 4.864528 6.541475 12.805150 5.488103 29 C 6.101307 5.328126 7.210778 13.888580 6.167900 30 C 5.863506 5.282281 6.683045 13.752328 6.110257 31 C 4.881961 4.777090 5.351969 12.529902 5.373967 32 H 2.099048 2.151112 6.380555 9.615927 1.080750 33 H 3.231792 2.148228 6.121217 12.213044 3.147344 34 H 3.252168 4.995485 1.934765 8.132773 4.370275 35 H 5.106053 6.105090 3.316689 10.931868 6.142787 36 H 6.942068 8.962492 3.347690 7.717861 8.249508 37 H 6.879662 9.088949 4.065509 5.634823 8.096048 38 H 8.041465 10.281110 5.828103 3.490210 9.094642 39 H 6.614196 8.660513 4.887816 3.492649 7.475480 40 H 5.154963 7.220358 2.524849 5.646465 6.240591 41 H 4.134170 4.402952 4.941116 10.689952 4.475300 42 H 7.037903 6.035693 8.285589 14.891480 6.976675 43 H 6.662107 5.962742 7.441175 14.660996 6.884676 44 H 3.260863 3.971259 4.038611 10.877766 4.124569 45 H 2.517335 4.194791 2.735364 9.115619 3.752064 46 H 5.641578 6.902109 3.003009 9.652783 6.636841 47 H 6.653955 7.874210 3.486388 10.574998 7.729589 48 H 6.076755 6.861513 4.185443 11.332846 6.940291 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343318 1.553586 0.000000 14 C 4.761063 2.549750 1.563954 0.000000 15 C 5.837617 3.921412 2.559945 1.535497 0.000000 16 C 5.441429 2.967575 2.521359 1.506410 2.487575 17 C 7.218516 4.773868 4.810722 3.917152 4.684646 18 C 6.663151 4.354259 4.257296 3.669183 4.360300 19 C 10.320575 8.892726 8.892058 8.910693 9.277866 20 C 7.364734 5.317809 5.262687 4.931837 5.495664 21 C 8.333773 6.337648 6.493232 6.137941 6.787661 22 C 9.203478 7.409618 7.555671 7.334521 7.902957 23 C 9.205780 7.603736 7.590162 7.529054 7.943135 24 C 8.337582 6.779662 6.571973 6.589836 6.879535 25 C 7.374191 5.594033 5.324022 5.230307 5.568482 26 C 3.217939 2.512226 1.526222 2.538047 3.004125 27 C 3.598885 3.566864 2.532851 3.629332 3.682932 28 C 4.232847 4.701720 3.806331 4.779294 4.686422 29 C 4.541040 5.063389 4.350674 5.133842 5.128028 30 C 4.239545 4.382934 3.849012 4.427740 4.661054 31 C 3.582731 3.107834 2.563050 3.125054 3.626671 32 H 3.131149 4.459891 5.201372 6.633847 7.613419 33 H 1.080503 2.856354 3.533867 4.814184 5.835971 34 H 4.357537 2.650532 1.924607 2.493807 3.082592 35 H 4.878136 2.751529 2.166670 1.092228 2.154833 36 H 8.142982 5.731978 5.869757 4.953875 5.684593 37 H 8.572926 6.486243 6.781749 6.303531 7.067623 38 H 10.031700 8.262077 8.512154 8.264147 8.883644 39 H 8.590089 7.243190 6.917005 7.065320 7.216734 40 H 6.840579 5.127946 4.620604 4.608432 4.789500 41 H 3.899650 3.805988 2.724602 3.871230 3.833533 42 H 5.364647 6.107894 5.433514 6.185648 6.096198 43 H 4.897744 5.066031 4.698250 5.102187 5.374276 44 H 2.737968 1.090480 2.190019 2.810297 4.228792 45 H 3.309941 1.090374 2.180577 2.760251 4.196908 46 H 6.016412 4.218717 2.780141 2.168988 1.091969 47 H 6.795661 4.716253 3.511055 2.172042 1.092416 48 H 5.800364 4.242752 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735407 6.614061 5.702772 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717052 3.035005 2.503598 3.719811 1.400103 22 C 5.972993 4.411784 3.775535 2.453635 2.420829 23 C 6.316696 5.203015 4.267147 1.435633 2.792488 24 C 5.538190 4.939118 3.764696 2.454221 2.420797 25 C 4.155487 3.756473 2.486749 3.720701 1.399683 26 C 3.866612 6.243180 5.749879 10.263729 6.751849 27 C 4.882790 7.242289 6.557766 10.505682 7.368162 28 C 6.138540 8.535952 7.911787 11.842149 8.749799 29 C 6.585627 8.990989 8.552687 12.886079 9.541930 30 C 5.873681 8.212567 7.955526 12.698472 9.081169 31 C 4.527069 6.846632 6.598055 11.454778 7.748059 32 H 6.802809 8.005340 7.101904 8.873175 7.178169 33 H 5.698870 7.611652 7.191978 11.227955 8.045575 34 H 2.460202 4.202809 3.182935 7.075779 3.778210 35 H 2.119956 4.266538 4.328864 9.791095 5.699074 36 H 3.490068 1.079748 2.208444 6.611021 2.939617 37 H 4.822923 2.753720 2.729043 4.585019 2.160864 38 H 6.859964 5.077692 4.648960 2.674669 3.403797 39 H 6.179714 5.875573 4.633400 2.675694 3.403840 40 H 3.777651 4.022563 2.686044 4.594348 2.150580 41 H 4.905039 7.145912 6.287213 9.748826 6.910657 42 H 7.650944 10.058865 9.630633 13.905064 10.613969 43 H 6.516825 8.770546 8.654112 13.589167 9.854770 44 H 3.358759 5.097512 4.952788 9.790365 6.060769 45 H 2.576698 3.927785 3.506632 8.031631 4.421953 46 H 2.771951 4.807616 4.203919 8.591813 5.104247 47 H 2.697760 4.501678 4.416736 9.467360 5.611224 48 H 3.440290 5.716855 5.413118 10.250988 6.539241 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007732 9.045054 9.002079 7.908970 6.706091 27 C 8.682595 9.585823 9.343940 8.138460 7.062327 28 C 10.065808 10.969292 10.704895 9.479422 8.427518 29 C 10.820287 11.823440 11.686065 10.516187 9.382848 30 C 10.294253 11.397788 11.422891 10.347106 9.124375 31 C 8.937399 10.065225 10.150212 9.124859 7.869880 32 H 7.934042 8.366398 8.091714 7.344563 6.857617 33 H 9.044112 10.000942 10.060935 9.174064 8.127614 34 H 5.096716 5.982584 5.822332 4.712969 3.531781 35 H 6.793290 8.061559 8.386362 7.535071 6.162635 36 H 2.942407 4.261603 5.272022 5.280612 4.280611 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243841 9.032163 8.658308 7.400098 6.425757 42 H 11.898379 12.890438 12.725166 11.535708 10.424219 43 H 11.020692 12.176389 12.284977 11.255659 10.000231 44 H 6.998099 8.150590 8.471362 7.718919 6.494552 45 H 5.340390 6.428732 6.725352 6.024575 4.850970 46 H 6.463024 7.449949 7.320326 6.160274 4.928907 47 H 6.816726 7.973825 8.116452 7.143502 5.827421 48 H 7.844771 8.946906 8.939121 7.825569 6.543418 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384247 32 H 5.569012 5.504476 6.286926 7.056169 7.107670 33 H 3.042100 3.525299 3.900278 3.889608 3.446304 34 H 3.197065 3.608708 4.993198 5.876813 5.635319 35 H 2.757493 4.039225 4.997818 5.054432 4.098317 36 H 7.296721 8.317400 9.605973 10.030517 9.207544 37 H 8.305234 9.120686 10.489334 11.129284 10.478953 38 H 10.016306 10.601825 11.986103 12.810046 12.338674 39 H 8.136848 8.182096 9.470286 10.599989 10.572417 40 H 5.901601 6.143131 7.486737 8.491129 8.323710 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749631 3.988856 4.923835 4.982590 4.054675 45 H 3.461236 4.469558 5.690295 6.120795 5.429627 46 H 3.332304 3.678647 4.771955 5.477854 5.250105 47 H 4.010973 4.743622 5.668207 5.992047 5.428103 48 H 2.669216 3.205921 3.957830 4.273115 3.878587 31 32 33 34 35 31 C 0.000000 32 H 6.412122 0.000000 33 H 2.986759 4.162025 0.000000 34 H 4.435334 5.005937 4.923283 0.000000 35 H 2.822686 7.125949 4.725419 3.495774 0.000000 36 H 7.844053 8.817886 8.541737 5.242703 5.211692 37 H 9.100158 8.391436 9.217690 5.627003 6.805717 38 H 10.991588 9.111962 10.833807 7.003220 8.928574 39 H 9.426381 7.393556 9.452160 4.998794 8.072902 40 H 7.127049 6.506780 7.553154 2.756893 5.623713 41 H 3.366901 5.161811 4.103436 3.168201 4.521880 42 H 3.386795 7.816412 4.651719 6.930081 6.061910 43 H 2.135448 7.901022 3.968650 6.556968 4.570898 44 H 2.818305 5.160007 2.703239 3.631387 2.566303 45 H 4.112558 4.600468 3.799747 2.536931 3.068874 46 H 4.259888 7.383615 6.171631 2.653762 3.061275 47 H 4.434645 8.582878 6.759364 3.896679 2.513797 48 H 3.079043 7.835392 5.638527 3.748028 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.727043 2.458059 0.000000 39 H 6.291075 4.956791 4.302383 0.000000 40 H 4.746654 4.297492 4.956272 2.472722 0.000000 41 H 8.221644 8.793499 10.070469 7.341202 5.461844 42 H 11.094486 12.212373 13.881510 11.578852 9.512847 43 H 9.716349 11.121567 13.085431 11.533477 9.241230 44 H 5.987812 7.000921 8.947012 8.243632 6.076230 45 H 4.833517 5.444995 7.240933 6.599607 4.559977 46 H 5.818579 6.900630 8.477169 6.381465 4.041132 47 H 5.393725 7.007612 8.908080 7.554442 5.156251 48 H 6.714693 8.126296 9.937623 8.086881 5.700808 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471389 5.979412 4.534686 0.000000 45 H 4.538831 7.175899 6.085586 1.772361 0.000000 46 H 3.518027 6.438082 6.084761 4.762071 4.408655 47 H 4.912243 6.911915 6.008891 4.910536 4.851416 48 H 3.563479 5.174685 4.577233 4.425578 4.754902 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321113 0.0729817 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5292368741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4867827895 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000002 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2268 264. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3125 1506. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 2 cycles NFock= 2 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 0.000000079 0.000001507 0.000000901 2 9 0.000000350 0.000001677 0.000001144 3 9 -0.000001196 -0.000000076 -0.000000458 4 8 -0.000000359 -0.000000207 -0.000000268 5 7 0.000001224 -0.000000278 0.000000097 6 7 0.000001412 -0.000000995 0.000000093 7 7 0.000001712 -0.000001196 -0.000000091 8 7 -0.000000280 0.000000273 0.000000061 9 7 -0.000000135 -0.000003014 -0.000001822 10 6 0.000001718 -0.000001381 -0.000000301 11 6 0.000001633 -0.000000305 0.000000273 12 6 0.000000840 0.000000203 0.000000470 13 6 -0.000000106 0.000000394 0.000000242 14 6 -0.000000444 0.000001109 0.000000491 15 6 -0.000001367 0.000001262 0.000000279 16 6 -0.000000281 0.000000940 0.000000415 17 6 0.000000127 0.000000875 0.000000526 18 6 -0.000000031 0.000000187 0.000000184 19 6 -0.000000247 -0.000002410 -0.000001568 20 6 -0.000000085 -0.000000462 -0.000000300 21 6 0.000000324 -0.000000573 -0.000000303 22 6 0.000000352 -0.000001256 -0.000000629 23 6 -0.000000120 -0.000001783 -0.000001080 24 6 -0.000000555 -0.000001668 -0.000001161 25 6 -0.000000562 -0.000001003 -0.000000760 26 6 -0.000000298 0.000000638 0.000000327 27 6 -0.000000631 0.000000200 -0.000000138 28 6 -0.000000821 0.000000370 -0.000000094 29 6 -0.000000589 0.000000957 0.000000392 30 6 -0.000000172 0.000001406 0.000000754 31 6 -0.000000004 0.000001254 0.000000734 32 1 0.000001878 -0.000002039 -0.000000542 33 1 0.000001488 0.000000073 0.000000590 34 1 -0.000000349 -0.000000270 -0.000000279 35 1 -0.000000177 0.000001575 0.000000877 36 1 0.000000304 0.000000985 0.000000709 37 1 0.000000686 -0.000000189 0.000000115 38 1 0.000000630 -0.000001338 -0.000000588 39 1 -0.000000906 -0.000002069 -0.000001534 40 1 -0.000000855 -0.000000907 -0.000000830 41 1 -0.000000830 -0.000000300 -0.000000459 42 1 -0.000000713 0.000001076 0.000000403 43 1 0.000000015 0.000001889 0.000001143 44 1 0.000001150 0.000000797 0.000000855 45 1 0.000001026 0.000000166 0.000000462 46 1 -0.000001652 0.000000762 -0.000000114 47 1 -0.000001647 0.000001699 0.000000444 48 1 -0.000001533 0.000001444 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003014 RMS 0.000000953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000049 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 24 25 DE= -2.27D-12 DEPred=-3.00D-12 R= 7.58D-01 Trust test= 7.58D-01 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00035 0.00292 0.00442 0.00638 0.00948 Eigenvalues --- 0.01161 0.01259 0.01629 0.01753 0.01822 Eigenvalues --- 0.01970 0.02020 0.02039 0.02103 0.02137 Eigenvalues --- 0.02147 0.02171 0.02173 0.02210 0.02216 Eigenvalues --- 0.02218 0.02238 0.02243 0.02249 0.02257 Eigenvalues --- 0.02275 0.02287 0.02309 0.02421 0.02491 Eigenvalues --- 0.02771 0.03270 0.03922 0.04542 0.04814 Eigenvalues --- 0.04973 0.05400 0.05608 0.05671 0.05899 Eigenvalues --- 0.06106 0.06553 0.06646 0.06939 0.07418 Eigenvalues --- 0.08285 0.08544 0.09554 0.10239 0.13036 Eigenvalues --- 0.14158 0.15062 0.15856 0.15963 0.15985 Eigenvalues --- 0.15999 0.16003 0.16007 0.16010 0.16018 Eigenvalues --- 0.16027 0.16077 0.16362 0.18519 0.18785 Eigenvalues --- 0.20161 0.20338 0.21293 0.22054 0.22149 Eigenvalues --- 0.22884 0.23146 0.23508 0.23684 0.24103 Eigenvalues --- 0.24274 0.24735 0.24836 0.25000 0.25149 Eigenvalues --- 0.25353 0.25743 0.26131 0.27003 0.27538 Eigenvalues --- 0.28475 0.29464 0.30260 0.30461 0.30883 Eigenvalues --- 0.33145 0.33892 0.34312 0.34577 0.34646 Eigenvalues --- 0.34750 0.34845 0.35068 0.35317 0.35477 Eigenvalues --- 0.35505 0.35565 0.35572 0.35600 0.35616 Eigenvalues --- 0.35859 0.35949 0.36085 0.36532 0.37989 Eigenvalues --- 0.39640 0.40797 0.41015 0.42621 0.42915 Eigenvalues --- 0.43548 0.44088 0.45872 0.46113 0.46797 Eigenvalues --- 0.47075 0.47469 0.47644 0.47724 0.48087 Eigenvalues --- 0.48469 0.49565 0.50566 0.51922 0.52908 Eigenvalues --- 0.53468 0.53906 0.54408 0.56292 0.59670 Eigenvalues --- 0.63989 0.67628 1.28012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.41512315D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.01905 0.28165 0.27950 0.23640 0.22149 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 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-3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.320629D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992422 7.926263 6.674480 2 9 0 -2.012815 10.810202 2.836194 3 9 0 2.405686 9.478109 -0.005475 4 8 0 1.073161 8.394346 4.464424 5 7 0 1.118381 11.165206 5.087058 6 7 0 2.145390 10.901990 5.926405 7 7 0 2.710384 12.537582 4.470286 8 7 0 -0.510280 7.358257 6.485309 9 7 0 3.788281 4.284547 11.982185 10 6 0 3.071115 11.749473 5.517602 11 6 0 1.475770 12.135526 4.227537 12 6 0 -0.105451 10.395135 5.143032 13 6 0 -0.065143 9.168715 4.190195 14 6 0 -1.364591 8.317172 4.369816 15 6 0 -1.370800 7.101475 3.431843 16 6 0 -1.497898 7.857759 5.798255 17 6 0 -2.208671 7.236062 8.038986 18 6 0 -0.890099 7.008176 7.764560 19 6 0 2.997588 4.747233 11.271074 20 6 0 0.110571 6.431330 8.681487 21 6 0 -0.107800 6.401578 10.064136 22 6 0 0.833105 5.847190 10.916915 23 6 0 2.017931 5.319323 10.391285 24 6 0 2.251956 5.351873 9.012392 25 6 0 1.301716 5.905070 8.168325 26 6 0 0.058991 9.653599 2.748379 27 6 0 1.184428 9.329539 1.992914 28 6 0 1.307926 9.805458 0.697718 29 6 0 0.345567 10.605362 0.104154 30 6 0 -0.782870 10.935014 0.846552 31 6 0 -0.904607 10.458183 2.140365 32 1 0 4.038779 11.805477 5.995628 33 1 0 0.813996 12.512976 3.461329 34 1 0 0.913096 7.954405 5.318295 35 1 0 -2.220335 8.953366 4.133339 36 1 0 -2.757000 7.022375 8.944264 37 1 0 -1.011016 6.829459 10.485059 38 1 0 0.658661 5.829547 11.986527 39 1 0 3.171166 4.943541 8.608242 40 1 0 1.476983 5.926920 7.099247 41 1 0 1.959541 8.711328 2.425284 42 1 0 0.477170 10.960376 -0.910680 43 1 0 -1.567713 11.557581 0.433979 44 1 0 -0.945212 11.045639 4.896465 45 1 0 -0.213813 10.059728 6.174863 46 1 0 -0.489617 6.482501 3.612908 47 1 0 -2.265653 6.497505 3.598672 48 1 0 -1.362896 7.423536 2.388150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899916 0.000000 3 F 8.727519 5.419659 0.000000 4 O 4.651065 4.243906 4.788545 0.000000 5 N 5.468945 3.872571 5.517005 2.840313 0.000000 6 N 5.984286 5.181554 6.105931 3.094404 1.352232 7 N 7.657984 5.287977 5.430069 4.454990 2.190501 8 N 2.553320 5.243051 7.424750 2.768527 4.370413 9 N 9.349427 12.644606 13.137301 8.987717 10.100229 10 C 7.260976 5.823961 6.008849 4.044488 2.083243 11 C 6.608340 3.982781 5.083798 3.770230 1.344628 12 C 4.095761 3.021890 5.801196 2.419254 1.447035 13 C 4.035383 2.884653 4.878972 1.403775 2.488186 14 C 2.848529 2.997898 5.891174 2.440808 3.845892 15 C 3.718148 3.810727 5.632530 2.951388 5.044767 16 C 1.733800 4.213771 7.179609 2.945739 4.276672 17 C 1.718290 6.315210 9.541091 4.988941 5.934756 18 C 2.539867 6.324926 8.794101 4.082493 5.337032 19 C 8.192382 11.533037 12.243043 7.958350 9.108449 20 C 3.986411 7.605968 9.487557 4.750119 6.028697 21 C 4.704836 8.678030 10.824958 6.059915 6.997641 22 C 6.079100 9.900950 11.617022 6.941201 7.896196 23 C 6.761244 10.172319 11.204396 6.743592 7.944707 24 C 6.292601 9.280466 9.918235 5.597340 7.105496 25 C 4.975582 7.967312 8.988680 4.468514 6.098922 26 C 5.263941 2.374410 3.622359 2.357768 2.979376 27 C 6.429021 3.622961 2.346722 2.644868 3.598300 28 C 7.599082 4.075526 1.344141 4.029197 4.599038 29 C 7.841487 3.614964 2.350916 4.942666 5.073461 30 C 6.920942 2.342438 3.607688 4.794669 4.652917 31 C 5.597123 1.355072 4.064876 3.684052 3.643537 32 H 8.058965 6.898868 6.640548 4.772346 3.124767 33 H 6.771343 3.358734 4.874692 4.246937 2.133571 34 H 4.134380 4.783029 5.735157 0.973789 3.225655 35 H 2.847535 2.274531 6.229382 3.356968 4.116897 36 H 2.454457 7.225647 10.619877 6.051562 6.860005 37 H 4.432771 8.680729 11.346387 6.560541 7.243718 38 H 6.778236 10.755107 12.655917 7.958143 8.734030 39 H 7.115187 9.726660 9.764446 5.786269 7.437861 40 H 4.914609 7.361981 7.996907 3.632294 5.622912 41 H 6.572208 4.511510 2.587583 2.245939 3.716733 42 H 8.875728 4.501293 2.595320 5.985938 6.035393 43 H 7.359355 2.554863 4.506132 5.764092 5.387041 44 H 4.133147 2.332365 6.141228 3.360036 2.075822 45 H 3.538637 3.866048 6.737702 2.712084 2.044540 46 H 4.209716 4.653216 5.518074 2.611994 5.165899 47 H 3.468449 4.386873 6.610241 3.936396 5.954361 48 H 4.613103 3.477448 4.914562 3.344811 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463519 6.423270 0.000000 9 N 9.119327 11.211739 7.625023 0.000000 10 C 1.319968 1.359453 5.748533 9.901025 0.000000 11 C 2.203669 1.320927 5.644841 11.274758 2.087685 12 C 2.436568 3.601610 3.344880 9.963657 3.473486 13 C 3.302291 4.373930 2.956934 9.970913 4.272989 14 C 4.628631 5.867485 2.474809 10.038044 5.724822 15 C 5.747204 6.876459 3.182780 10.375913 6.759060 16 C 4.749454 6.432253 1.302665 8.885524 6.008335 17 C 6.071233 8.064665 2.305076 7.760393 7.389479 18 C 5.268282 7.374961 1.379602 6.862489 6.574187 19 C 8.195899 10.345179 6.482756 1.159722 9.063069 20 C 5.631853 7.859998 2.463300 5.387842 6.859858 21 C 6.515473 8.768345 3.726289 4.831168 7.705612 22 C 7.223454 9.478636 4.871051 3.508522 8.306517 23 C 7.149655 9.361677 5.079936 2.595355 8.136881 24 C 6.351258 8.513243 4.247549 3.509865 7.335794 25 C 5.541408 7.723345 2.868384 4.832663 6.656888 26 C 4.001423 4.279276 4.422365 11.313598 4.597191 27 C 4.343777 4.330987 5.190338 11.489889 4.673231 28 C 5.407670 4.864530 6.541474 12.805149 5.488106 29 C 6.101308 5.328127 7.210778 13.888579 6.167902 30 C 5.863506 5.282281 6.683045 13.752326 6.110258 31 C 4.881961 4.777090 5.351969 12.529901 5.373967 32 H 2.099048 2.151112 6.380555 9.615924 1.080750 33 H 3.231792 2.148228 6.121216 12.213042 3.147344 34 H 3.252168 4.995485 1.934765 8.132772 4.370275 35 H 5.106053 6.105090 3.316689 10.931868 6.142788 36 H 6.942069 8.962493 3.347690 7.717861 8.249509 37 H 6.879661 9.088948 4.065508 5.634823 8.096046 38 H 8.041463 10.281108 5.828102 3.490210 9.094639 39 H 6.614196 8.660512 4.887816 3.492649 7.475479 40 H 5.154964 7.220358 2.524849 5.646465 6.240592 41 H 4.134173 4.402955 4.941116 10.689951 4.475305 42 H 7.037904 6.035695 8.285588 14.891478 6.976677 43 H 6.662107 5.962742 7.441175 14.660995 6.884676 44 H 3.260863 3.971259 4.038611 10.877764 4.124569 45 H 2.517335 4.194791 2.735364 9.115618 3.752064 46 H 5.641579 6.902109 3.003010 9.652784 6.636842 47 H 6.653956 7.874210 3.486389 10.574999 7.729590 48 H 6.076756 6.861513 4.185443 11.332846 6.940292 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343318 1.553586 0.000000 14 C 4.761063 2.549750 1.563954 0.000000 15 C 5.837616 3.921412 2.559945 1.535497 0.000000 16 C 5.441429 2.967575 2.521359 1.506410 2.487575 17 C 7.218517 4.773869 4.810723 3.917152 4.684646 18 C 6.663151 4.354259 4.257296 3.669183 4.360300 19 C 10.320573 8.892724 8.892057 8.910692 9.277867 20 C 7.364734 5.317808 5.262686 4.931837 5.495664 21 C 8.333772 6.337647 6.493232 6.137940 6.787661 22 C 9.203476 7.409617 7.555670 7.334521 7.902958 23 C 9.205779 7.603735 7.590161 7.529054 7.943136 24 C 8.337581 6.779662 6.571973 6.589835 6.879535 25 C 7.374191 5.594033 5.324022 5.230306 5.568482 26 C 3.217939 2.512226 1.526222 2.538047 3.004125 27 C 3.598886 3.566865 2.532851 3.629332 3.682931 28 C 4.232849 4.701720 3.806331 4.779293 4.686421 29 C 4.541040 5.063389 4.350675 5.133841 5.128027 30 C 4.239545 4.382934 3.849012 4.427741 4.661053 31 C 3.582731 3.107834 2.563050 3.125054 3.626671 32 H 3.131149 4.459891 5.201373 6.633848 7.613421 33 H 1.080503 2.856354 3.533866 4.814183 5.835970 34 H 4.357537 2.650532 1.924607 2.493807 3.082593 35 H 4.878136 2.751529 2.166670 1.092228 2.154833 36 H 8.142983 5.731980 5.869757 4.953876 5.684593 37 H 8.572924 6.486242 6.781748 6.303531 7.067623 38 H 10.031699 8.262076 8.512153 8.264147 8.883645 39 H 8.590088 7.243189 6.917004 7.065320 7.216734 40 H 6.840579 5.127946 4.620604 4.608432 4.789500 41 H 3.899651 3.805989 2.724602 3.871229 3.833531 42 H 5.364648 6.107894 5.433514 6.185648 6.096197 43 H 4.897743 5.066031 4.698250 5.102188 5.374276 44 H 2.737968 1.090480 2.190019 2.810297 4.228791 45 H 3.309941 1.090374 2.180577 2.760251 4.196909 46 H 6.016412 4.218717 2.780141 2.168988 1.091969 47 H 6.795661 4.716253 3.511055 2.172042 1.092416 48 H 5.800364 4.242752 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735407 6.614060 5.702772 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717052 3.035005 2.503598 3.719811 1.400103 22 C 5.972993 4.411784 3.775535 2.453635 2.420829 23 C 6.316695 5.203015 4.267147 1.435633 2.792488 24 C 5.538190 4.939118 3.764696 2.454221 2.420797 25 C 4.155487 3.756473 2.486749 3.720701 1.399683 26 C 3.866612 6.243180 5.749879 10.263727 6.751848 27 C 4.882790 7.242289 6.557765 10.505680 7.368161 28 C 6.138539 8.535951 7.911786 11.842147 8.749799 29 C 6.585627 8.990989 8.552686 12.886078 9.541930 30 C 5.873681 8.212567 7.955526 12.698471 9.081169 31 C 4.527069 6.846632 6.598055 11.454777 7.748059 32 H 6.802810 8.005341 7.101904 8.873173 7.178169 33 H 5.698870 7.611654 7.191978 11.227953 8.045575 34 H 2.460203 4.202809 3.182935 7.075778 3.778209 35 H 2.119956 4.266538 4.328863 9.791094 5.699074 36 H 3.490068 1.079748 2.208444 6.611021 2.939617 37 H 4.822923 2.753720 2.729042 4.585019 2.160864 38 H 6.859964 5.077692 4.648960 2.674669 3.403797 39 H 6.179714 5.875573 4.633400 2.675694 3.403840 40 H 3.777651 4.022563 2.686044 4.594348 2.150580 41 H 4.905038 7.145911 6.287213 9.748825 6.910656 42 H 7.650943 10.058865 9.630633 13.905063 10.613968 43 H 6.516825 8.770546 8.654113 13.589166 9.854769 44 H 3.358760 5.097513 4.952788 9.790364 6.060769 45 H 2.576699 3.927786 3.506632 8.031630 4.421953 46 H 2.771951 4.807616 4.203920 8.591814 5.104248 47 H 2.697760 4.501678 4.416737 9.467361 5.611224 48 H 3.440290 5.716855 5.413119 10.250988 6.539242 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007731 9.045053 9.002078 7.908970 6.706091 27 C 8.682594 9.585822 9.343939 8.138459 7.062326 28 C 10.065807 10.969291 10.704894 9.479421 8.427517 29 C 10.820286 11.823439 11.686064 10.516187 9.382848 30 C 10.294252 11.397787 11.422890 10.347105 9.124374 31 C 8.937398 10.065224 10.150211 9.124859 7.869879 32 H 7.934040 8.366396 8.091713 7.344563 6.857618 33 H 9.044111 10.000941 10.060934 9.174062 8.127613 34 H 5.096715 5.982583 5.822331 4.712968 3.531780 35 H 6.793289 8.061559 8.386361 7.535071 6.162635 36 H 2.942407 4.261603 5.272022 5.280611 4.280611 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243841 9.032162 8.658307 7.400097 6.425756 42 H 11.898379 12.890437 12.725165 11.535707 10.424218 43 H 11.020691 12.176389 12.284977 11.255659 10.000231 44 H 6.998098 8.150589 8.471361 7.718919 6.494551 45 H 5.340389 6.428731 6.725351 6.024574 4.850970 46 H 6.463024 7.449949 7.320327 6.160274 4.928908 47 H 6.816727 7.973826 8.116453 7.143503 5.827421 48 H 7.844771 8.946906 8.939121 7.825569 6.543419 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384247 32 H 5.569013 5.504480 6.286930 7.056172 7.107671 33 H 3.042099 3.525299 3.900278 3.889607 3.446303 34 H 3.197065 3.608708 4.993198 5.876813 5.635319 35 H 2.757493 4.039225 4.997817 5.054432 4.098317 36 H 7.296721 8.317400 9.605972 10.030517 9.207545 37 H 8.305233 9.120685 10.489333 11.129283 10.478953 38 H 10.016305 10.601824 11.986102 12.810045 12.338673 39 H 8.136847 8.182095 9.470285 10.599988 10.572417 40 H 5.901601 6.143130 7.486736 8.491128 8.323710 41 H 2.145776 1.081632 2.146208 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749631 3.988856 4.923836 4.982590 4.054675 45 H 3.461236 4.469558 5.690295 6.120795 5.429627 46 H 3.332304 3.678646 4.771954 5.477853 5.250105 47 H 4.010973 4.743621 5.668206 5.992046 5.428103 48 H 2.669215 3.205920 3.957828 4.273114 3.878587 31 32 33 34 35 31 C 0.000000 32 H 6.412123 0.000000 33 H 2.986757 4.162025 0.000000 34 H 4.435334 5.005938 4.923282 0.000000 35 H 2.822686 7.125950 4.725419 3.495774 0.000000 36 H 7.844054 8.817887 8.541738 5.242703 5.211693 37 H 9.100158 8.391434 9.217690 5.627002 6.805716 38 H 10.991587 9.111959 10.833806 7.003219 8.928574 39 H 9.426380 7.393556 9.452159 4.998793 8.072902 40 H 7.127049 6.506781 7.553154 2.756893 5.623713 41 H 3.366901 5.161816 4.103436 3.168200 4.521879 42 H 3.386795 7.816415 4.651718 6.930081 6.061910 43 H 2.135448 7.901022 3.968648 6.556969 4.570899 44 H 2.818305 5.160007 2.703240 3.631387 2.566303 45 H 4.112558 4.600468 3.799747 2.536931 3.068874 46 H 4.259888 7.383617 6.171630 2.653763 3.061275 47 H 4.434645 8.582880 6.759363 3.896680 2.513797 48 H 3.079043 7.835394 5.638525 3.748029 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.727044 2.458059 0.000000 39 H 6.291074 4.956791 4.302383 0.000000 40 H 4.746654 4.297492 4.956272 2.472722 0.000000 41 H 8.221644 8.793498 10.070468 7.341201 5.461843 42 H 11.094487 12.212372 13.881509 11.578851 9.512846 43 H 9.716350 11.121567 13.085430 11.533477 9.241230 44 H 5.987813 7.000920 8.947011 8.243631 6.076229 45 H 4.833519 5.444994 7.240932 6.599606 4.559977 46 H 5.818578 6.900630 8.477169 6.381466 4.041133 47 H 5.393725 7.007613 8.908081 7.554443 5.156251 48 H 6.714693 8.126296 9.937623 8.086881 5.700809 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471390 5.979412 4.534686 0.000000 45 H 4.538832 7.175900 6.085586 1.772361 0.000000 46 H 3.518025 6.438081 6.084761 4.762071 4.408655 47 H 4.912242 6.911914 6.008891 4.910535 4.851417 48 H 3.563478 5.174684 4.577233 4.425578 4.754902 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321112 0.0729817 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5292018023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4867477192 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000001 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3583 3394. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 1 cycles NFock= 1 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 0.000000053 0.000001589 0.000000941 2 9 0.000000372 0.000001622 0.000001106 3 9 -0.000001098 -0.000000009 -0.000000476 4 8 -0.000000340 -0.000000190 -0.000000234 5 7 0.000001266 -0.000000311 0.000000327 6 7 0.000001352 -0.000000964 -0.000000241 7 7 0.000001977 -0.000001011 -0.000000072 8 7 -0.000000360 0.000000181 0.000000047 9 7 -0.000000216 -0.000003046 -0.000001849 10 6 0.000001726 -0.000001598 -0.000000284 11 6 0.000001302 -0.000000433 0.000000445 12 6 0.000000927 0.000000280 0.000000468 13 6 -0.000000100 0.000000507 0.000000227 14 6 -0.000000467 0.000001040 0.000000483 15 6 -0.000001335 0.000001237 0.000000266 16 6 -0.000000163 0.000000916 0.000000486 17 6 0.000000146 0.000000910 0.000000558 18 6 -0.000000082 0.000000237 0.000000054 19 6 -0.000000167 -0.000002403 -0.000001535 20 6 -0.000000086 -0.000000449 -0.000000296 21 6 0.000000323 -0.000000616 -0.000000214 22 6 0.000000364 -0.000001298 -0.000000649 23 6 -0.000000151 -0.000001765 -0.000001076 24 6 -0.000000526 -0.000001656 -0.000001122 25 6 -0.000000493 -0.000000990 -0.000000792 26 6 -0.000000271 0.000000554 0.000000252 27 6 -0.000000619 0.000000257 -0.000000105 28 6 -0.000000875 0.000000337 0.000000026 29 6 -0.000000589 0.000000944 0.000000344 30 6 -0.000000212 0.000001377 0.000000742 31 6 -0.000000057 0.000001262 0.000000823 32 1 0.000001905 -0.000002050 -0.000000598 33 1 0.000001438 0.000000156 0.000000554 34 1 -0.000000387 -0.000000269 -0.000000303 35 1 -0.000000199 0.000001609 0.000000857 36 1 0.000000316 0.000001014 0.000000680 37 1 0.000000676 -0.000000206 0.000000104 38 1 0.000000619 -0.000001361 -0.000000607 39 1 -0.000000908 -0.000002053 -0.000001530 40 1 -0.000000855 -0.000000885 -0.000000819 41 1 -0.000000832 -0.000000260 -0.000000472 42 1 -0.000000713 0.000001089 0.000000391 43 1 0.000000004 0.000001879 0.000001130 44 1 0.000001156 0.000000781 0.000000852 45 1 0.000001030 0.000000145 0.000000440 46 1 -0.000001660 0.000000767 -0.000000114 47 1 -0.000001651 0.000001696 0.000000454 48 1 -0.000001541 0.000001437 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003046 RMS 0.000000955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000495 RMS 0.000000081 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 Trust test= 0.00D+00 RLast= 5.45D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00176 0.00305 0.00383 0.00518 0.00981 Eigenvalues --- 0.01062 0.01165 0.01523 0.01680 0.01794 Eigenvalues --- 0.01918 0.01967 0.02053 0.02122 0.02139 Eigenvalues --- 0.02148 0.02171 0.02185 0.02207 0.02209 Eigenvalues --- 0.02218 0.02230 0.02242 0.02248 0.02255 Eigenvalues --- 0.02273 0.02278 0.02346 0.02453 0.02613 Eigenvalues --- 0.02978 0.03400 0.03689 0.04393 0.04735 Eigenvalues --- 0.04934 0.05386 0.05537 0.05603 0.05768 Eigenvalues --- 0.06216 0.06532 0.06845 0.07154 0.08098 Eigenvalues --- 0.08361 0.08728 0.09594 0.09933 0.12936 Eigenvalues --- 0.13995 0.14699 0.15768 0.15937 0.15986 Eigenvalues --- 0.15995 0.16000 0.16006 0.16010 0.16016 Eigenvalues --- 0.16075 0.16092 0.16239 0.18117 0.18675 Eigenvalues --- 0.19101 0.20826 0.21586 0.21849 0.21988 Eigenvalues --- 0.22828 0.23090 0.23559 0.23585 0.24034 Eigenvalues --- 0.24509 0.24710 0.24910 0.24993 0.25116 Eigenvalues --- 0.25445 0.25975 0.26241 0.27161 0.28868 Eigenvalues --- 0.29051 0.29713 0.30330 0.31066 0.32442 Eigenvalues --- 0.33213 0.34100 0.34545 0.34560 0.34654 Eigenvalues --- 0.34701 0.34945 0.35234 0.35452 0.35473 Eigenvalues --- 0.35505 0.35570 0.35582 0.35633 0.35766 Eigenvalues --- 0.35933 0.36044 0.36270 0.36557 0.39348 Eigenvalues --- 0.39886 0.40787 0.42364 0.42629 0.42835 Eigenvalues --- 0.43212 0.45488 0.45840 0.46368 0.46755 Eigenvalues --- 0.47081 0.47398 0.47655 0.47991 0.48071 Eigenvalues --- 0.48353 0.49380 0.50287 0.51260 0.53096 Eigenvalues --- 0.53251 0.53989 0.55717 0.59464 0.63543 Eigenvalues --- 0.66288 0.83689 1.27632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.17336399D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.23318 -0.13197 0.04223 0.36387 0.49269 Iteration 1 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10910 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.379077D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992421 7.926269 6.674482 2 9 0 -2.012817 10.810200 2.836192 3 9 0 2.405689 9.478114 -0.005472 4 8 0 1.073161 8.394347 4.464425 5 7 0 1.118381 11.165207 5.087056 6 7 0 2.145391 10.901990 5.926401 7 7 0 2.710383 12.537582 4.470281 8 7 0 -0.510281 7.358256 6.485310 9 7 0 3.788280 4.284543 11.982185 10 6 0 3.071115 11.749473 5.517596 11 6 0 1.475768 12.135526 4.227534 12 6 0 -0.105452 10.395135 5.143032 13 6 0 -0.065144 9.168715 4.190195 14 6 0 -1.364591 8.317171 4.369816 15 6 0 -1.370798 7.101473 3.431845 16 6 0 -1.497899 7.857760 5.798256 17 6 0 -2.208670 7.236067 8.038988 18 6 0 -0.890099 7.008177 7.764561 19 6 0 2.997587 4.747230 11.271073 20 6 0 0.110570 6.431330 8.681488 21 6 0 -0.107802 6.401575 10.064136 22 6 0 0.833103 5.847186 10.916916 23 6 0 2.017930 5.319321 10.391285 24 6 0 2.251956 5.351874 9.012392 25 6 0 1.301716 5.905072 8.168326 26 6 0 0.058991 9.653599 2.748379 27 6 0 1.184429 9.329541 1.992916 28 6 0 1.307928 9.805461 0.697720 29 6 0 0.345568 10.605363 0.104154 30 6 0 -0.782870 10.935014 0.846552 31 6 0 -0.904608 10.458181 2.140365 32 1 0 4.038781 11.805476 5.995620 33 1 0 0.813993 12.512976 3.461328 34 1 0 0.913097 7.954405 5.318295 35 1 0 -2.220335 8.953364 4.133338 36 1 0 -2.756999 7.022381 8.944267 37 1 0 -1.011019 6.829454 10.485059 38 1 0 0.658659 5.829540 11.986527 39 1 0 3.171167 4.943544 8.608242 40 1 0 1.476984 5.926924 7.099248 41 1 0 1.959542 8.711332 2.425286 42 1 0 0.477172 10.960378 -0.910679 43 1 0 -1.567714 11.557579 0.433978 44 1 0 -0.945213 11.045639 4.896466 45 1 0 -0.213812 10.059729 6.174863 46 1 0 -0.489615 6.482500 3.612911 47 1 0 -2.265651 6.497503 3.598673 48 1 0 -1.362893 7.423534 2.388151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899913 0.000000 3 F 8.727520 5.419659 0.000000 4 O 4.651065 4.243907 4.788544 0.000000 5 N 5.468942 3.872573 5.517000 2.840313 0.000000 6 N 5.984284 5.181555 6.105923 3.094402 1.352232 7 N 7.657982 5.287978 5.430059 4.454988 2.190501 8 N 2.553320 5.243051 7.424751 2.768529 4.370415 9 N 9.349427 12.644607 13.137300 8.987718 10.100232 10 C 7.260975 5.823961 6.008838 4.044485 2.083244 11 C 6.608337 3.982781 5.083791 3.770230 1.344628 12 C 4.095758 3.021892 5.801194 2.419254 1.447035 13 C 4.035382 2.884653 4.878972 1.403776 2.488186 14 C 2.848530 2.997897 5.891175 2.440808 3.845893 15 C 3.718151 3.810727 5.632533 2.951387 5.044767 16 C 1.733800 4.213771 7.179610 2.945740 4.276673 17 C 1.718290 6.315209 9.541092 4.988941 5.934755 18 C 2.539867 6.324926 8.794102 4.082494 5.337033 19 C 8.192383 11.533038 12.243042 7.958351 9.108452 20 C 3.986411 7.605969 9.487557 4.750120 6.028699 21 C 4.704836 8.678032 10.824960 6.059917 6.997646 22 C 6.079100 9.900952 11.617023 6.941203 7.896201 23 C 6.761244 10.172320 11.204396 6.743593 7.944710 24 C 6.292601 9.280466 9.918234 5.597340 7.105497 25 C 4.975583 7.967312 8.988679 4.468513 6.098922 26 C 5.263940 2.374410 3.622359 2.357768 2.979375 27 C 6.429021 3.622961 2.346722 2.644868 3.598297 28 C 7.599082 4.075526 1.344141 4.029196 4.599034 29 C 7.841487 3.614964 2.350916 4.942665 5.073458 30 C 6.920942 2.342438 3.607688 4.794668 4.652916 31 C 5.597121 1.355072 4.064876 3.684052 3.643537 32 H 8.058964 6.898869 6.640535 4.772343 3.124767 33 H 6.771339 3.358735 4.874688 4.246937 2.133572 34 H 4.134381 4.783029 5.735156 0.973789 3.225657 35 H 2.847535 2.274531 6.229383 3.356968 4.116899 36 H 2.454457 7.225646 10.619878 6.051562 6.860004 37 H 4.432771 8.680732 11.346389 6.560544 7.243723 38 H 6.778235 10.755109 12.655918 7.958145 8.734036 39 H 7.115188 9.726660 9.764444 5.786268 7.437861 40 H 4.914610 7.361979 7.996905 3.632292 5.622910 41 H 6.572209 4.511511 2.587584 2.245938 3.716729 42 H 8.875728 4.501293 2.595320 5.985938 6.035390 43 H 7.359354 2.554863 4.506132 5.764092 5.387040 44 H 4.133143 2.332368 6.141227 3.360036 2.075822 45 H 3.538635 3.866050 6.737700 2.712083 2.044540 46 H 4.209718 4.653216 5.518078 2.611993 5.165898 47 H 3.468453 4.386873 6.610244 3.936396 5.954361 48 H 4.613105 3.477449 4.914564 3.344809 5.238409 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463522 6.423273 0.000000 9 N 9.119332 11.211745 7.625023 0.000000 10 C 1.319968 1.359453 5.748535 9.901031 0.000000 11 C 2.203669 1.320927 5.644843 11.274762 2.087685 12 C 2.436568 3.601610 3.344882 9.963659 3.473486 13 C 3.302290 4.373929 2.956934 9.970914 4.272988 14 C 4.628630 5.867484 2.474808 10.038044 5.724822 15 C 5.747202 6.876457 3.182778 10.375910 6.759058 16 C 4.749455 6.432254 1.302665 8.885524 6.008335 17 C 6.071233 8.064665 2.305076 7.760394 7.389479 18 C 5.268284 7.374962 1.379602 6.862489 6.574189 19 C 8.195903 10.345185 6.482756 1.159722 9.063074 20 C 5.631856 7.860001 2.463300 5.387842 6.859861 21 C 6.515480 8.768351 3.726289 4.831168 7.705619 22 C 7.223460 9.478643 4.871052 3.508522 8.306524 23 C 7.149660 9.361681 5.079936 2.595355 8.136886 24 C 6.351259 8.513245 4.247549 3.509865 7.335796 25 C 5.541408 7.723345 2.868383 4.832663 6.656889 26 C 4.001420 4.279273 4.422366 11.313599 4.597188 27 C 4.343771 4.330981 5.190338 11.489889 4.673224 28 C 5.407664 4.864523 6.541475 12.805149 5.488098 29 C 6.101303 5.328121 7.210778 13.888579 6.167896 30 C 5.863504 5.282277 6.683045 13.752327 6.110254 31 C 4.881960 4.777088 5.351970 12.529902 5.373965 32 H 2.099048 2.151112 6.380558 9.615931 1.080750 33 H 3.231792 2.148228 6.121218 12.213046 3.147344 34 H 3.252169 4.995486 1.934766 8.132773 4.370275 35 H 5.106054 6.105090 3.316689 10.931868 6.142788 36 H 6.942068 8.962492 3.347690 7.717861 8.249509 37 H 6.879668 9.088956 4.065510 5.634822 8.096055 38 H 8.041471 10.281117 5.828103 3.490210 9.094648 39 H 6.614195 8.660512 4.887815 3.492649 7.475479 40 H 5.154961 7.220356 2.524848 5.646465 6.240589 41 H 4.134166 4.402948 4.941116 10.689951 4.475296 42 H 7.037899 6.035687 8.285589 14.891479 6.976670 43 H 6.662106 5.962739 7.441175 14.660996 6.884673 44 H 3.260864 3.971260 4.038611 10.877765 4.124570 45 H 2.517335 4.194791 2.735366 9.115619 3.752064 46 H 5.641577 6.902108 3.003007 9.652779 6.636839 47 H 6.653955 7.874209 3.486387 10.574996 7.729588 48 H 6.076753 6.861511 4.185441 11.332843 6.940289 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343318 1.553586 0.000000 14 C 4.761063 2.549751 1.563955 0.000000 15 C 5.837616 3.921412 2.559945 1.535497 0.000000 16 C 5.441429 2.967575 2.521359 1.506410 2.487575 17 C 7.218516 4.773867 4.810722 3.917152 4.684647 18 C 6.663152 4.354259 4.257296 3.669183 4.360299 19 C 10.320577 8.892726 8.892058 8.910692 9.277864 20 C 7.364736 5.317809 5.262687 4.931837 5.495662 21 C 8.333776 6.337650 6.493233 6.137941 6.787659 22 C 9.203481 7.409619 7.555672 7.334521 7.902955 23 C 9.205782 7.603736 7.590162 7.529053 7.943133 24 C 8.337582 6.779661 6.571972 6.589834 6.879532 25 C 7.374191 5.594032 5.324021 5.230305 5.568480 26 C 3.217937 2.512226 1.526222 2.538047 3.004126 27 C 3.598882 3.566864 2.532851 3.629332 3.682933 28 C 4.232843 4.701719 3.806331 4.779294 4.686423 29 C 4.541036 5.063388 4.350674 5.133842 5.128029 30 C 4.239542 4.382934 3.849012 4.427741 4.661055 31 C 3.582730 3.107835 2.563050 3.125054 3.626671 32 H 3.131149 4.459891 5.201371 6.633848 7.613418 33 H 1.080503 2.856354 3.533866 4.814183 5.835971 34 H 4.357538 2.650533 1.924607 2.493807 3.082591 35 H 4.878136 2.751530 2.166670 1.092227 2.154833 36 H 8.142981 5.731977 5.869756 4.953876 5.684594 37 H 8.572930 6.486246 6.781751 6.303532 7.067622 38 H 10.031705 8.262079 8.512155 8.264147 8.883642 39 H 8.590087 7.243188 6.917003 7.065318 7.216731 40 H 6.840577 5.127943 4.620602 4.608431 4.789497 41 H 3.899647 3.805987 2.724602 3.871230 3.833533 42 H 5.364643 6.107893 5.433514 6.185649 6.096199 43 H 4.897741 5.066031 4.698250 5.102188 5.374277 44 H 2.737969 1.090480 2.190019 2.810298 4.228792 45 H 3.309941 1.090374 2.180577 2.760253 4.196909 46 H 6.016411 4.218717 2.780141 2.168988 1.091969 47 H 6.795660 4.716253 3.511055 2.172042 1.092416 48 H 5.800362 4.242752 2.824389 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735407 6.614061 5.702772 0.000000 20 C 3.596512 2.537575 1.474736 4.228121 0.000000 21 C 4.717052 3.035005 2.503598 3.719811 1.400103 22 C 5.972993 4.411784 3.775535 2.453635 2.420829 23 C 6.316695 5.203015 4.267147 1.435633 2.792488 24 C 5.538190 4.939118 3.764696 2.454221 2.420797 25 C 4.155486 3.756473 2.486749 3.720701 1.399683 26 C 3.866613 6.243179 5.749879 10.263728 6.751849 27 C 4.882790 7.242289 6.557766 10.505681 7.368162 28 C 6.138540 8.535952 7.911787 11.842147 8.749799 29 C 6.585627 8.990989 8.552687 12.886078 9.541930 30 C 5.873681 8.212567 7.955526 12.698471 9.081169 31 C 4.527069 6.846631 6.598055 11.454778 7.748059 32 H 6.802811 8.005342 7.101907 8.873180 7.178173 33 H 5.698870 7.611652 7.191979 11.227957 8.045577 34 H 2.460204 4.202810 3.182936 7.075778 3.778210 35 H 2.119956 4.266538 4.328864 9.791095 5.699074 36 H 3.490068 1.079748 2.208444 6.611021 2.939617 37 H 4.822923 2.753719 2.729043 4.585018 2.160864 38 H 6.859964 5.077692 4.648960 2.674669 3.403797 39 H 6.179713 5.875574 4.633400 2.675694 3.403840 40 H 3.777650 4.022564 2.686044 4.594348 2.150580 41 H 4.905039 7.145911 6.287213 9.748825 6.910656 42 H 7.650944 10.058865 9.630634 13.905063 10.613969 43 H 6.516825 8.770545 8.654113 13.589167 9.854770 44 H 3.358759 5.097510 4.952787 9.790364 6.060768 45 H 2.576700 3.927784 3.506633 8.031631 4.421954 46 H 2.771950 4.807616 4.203918 8.591810 5.104245 47 H 2.697760 4.501680 4.416736 9.467357 5.611222 48 H 3.440290 5.716856 5.413118 10.250985 6.539239 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407824 1.386157 0.000000 26 C 8.007733 9.045054 9.002079 7.908969 6.706090 27 C 8.682595 9.585823 9.343939 8.138458 7.062325 28 C 10.065808 10.969292 10.704895 9.479420 8.427516 29 C 10.820288 11.823440 11.686064 10.516186 9.382847 30 C 10.294254 11.397789 11.422890 10.347105 9.124373 31 C 8.937400 10.065225 10.150212 9.124858 7.869879 32 H 7.934048 8.366405 8.091719 7.344565 6.857619 33 H 9.044115 10.000945 10.060937 9.174063 8.127613 34 H 5.096717 5.982585 5.822332 4.712968 3.531779 35 H 6.793290 8.061560 8.386362 7.535071 6.162634 36 H 2.942406 4.261603 5.272023 5.280612 4.280612 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243842 9.032163 8.658307 7.400097 6.425755 42 H 11.898380 12.890438 12.725166 11.535706 10.424218 43 H 11.020693 12.176390 12.284977 11.255658 10.000230 44 H 6.998100 8.150590 8.471361 7.718918 6.494550 45 H 5.340392 6.428733 6.725352 6.024574 4.850969 46 H 6.463021 7.449946 7.320323 6.160270 4.928904 47 H 6.816725 7.973824 8.116450 7.143501 5.827419 48 H 7.844769 8.946904 8.939118 7.825566 6.543416 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384247 32 H 5.569010 5.504473 6.286920 7.056164 7.107667 33 H 3.042098 3.525297 3.900274 3.889605 3.446302 34 H 3.197065 3.608707 4.993197 5.876813 5.635319 35 H 2.757493 4.039225 4.997818 5.054432 4.098318 36 H 7.296721 8.317399 9.605972 10.030517 9.207544 37 H 8.305235 9.120687 10.489335 11.129286 10.478955 38 H 10.016307 10.601826 11.986103 12.810046 12.338676 39 H 8.136846 8.182093 9.470284 10.599987 10.572415 40 H 5.901599 6.143128 7.486735 8.491127 8.323708 41 H 2.145776 1.081632 2.146208 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749632 3.988856 4.923835 4.982591 4.054677 45 H 3.461236 4.469557 5.690294 6.120794 5.429627 46 H 3.332305 3.678648 4.771957 5.477856 5.250107 47 H 4.010973 4.743622 5.668208 5.992048 5.428104 48 H 2.669216 3.205921 3.957830 4.273116 3.878588 31 32 33 34 35 31 C 0.000000 32 H 6.412121 0.000000 33 H 2.986757 4.162024 0.000000 34 H 4.435334 5.005938 4.923284 0.000000 35 H 2.822686 7.125951 4.725420 3.495774 0.000000 36 H 7.844053 8.817887 8.541735 5.242704 5.211693 37 H 9.100160 8.391444 9.217695 5.627005 6.805718 38 H 10.991589 9.111970 10.833811 7.003221 8.928575 39 H 9.426379 7.393555 9.452159 4.998792 8.072901 40 H 7.127047 6.506778 7.553152 2.756890 5.623712 41 H 3.366901 5.161806 4.103434 3.168199 4.521880 42 H 3.386795 7.816406 4.651715 6.930081 6.061910 43 H 2.135448 7.901019 3.968647 6.556968 4.570899 44 H 2.818306 5.160008 2.703240 3.631388 2.566304 45 H 4.112559 4.600468 3.799747 2.536932 3.068877 46 H 4.259889 7.383613 6.171630 2.653760 3.061275 47 H 4.434645 8.582878 6.759364 3.896678 2.513797 48 H 3.079044 7.835390 5.638526 3.748026 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.727043 2.458059 0.000000 39 H 6.291076 4.956791 4.302383 0.000000 40 H 4.746655 4.297492 4.956272 2.472722 0.000000 41 H 8.221644 8.793500 10.070469 7.341199 5.461841 42 H 11.094487 12.212374 13.881511 11.578850 9.512845 43 H 9.716349 11.121569 13.085433 11.533475 9.241228 44 H 5.987809 7.000922 8.947013 8.243629 6.076226 45 H 4.833516 5.444998 7.240935 6.599604 4.559974 46 H 5.818579 6.900628 8.477166 6.381461 4.041129 47 H 5.393728 7.007611 8.908078 7.554440 5.156249 48 H 6.714694 8.126295 9.937621 8.086877 5.700805 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471389 5.979413 4.534687 0.000000 45 H 4.538829 7.175899 6.085586 1.772361 0.000000 46 H 3.518027 6.438085 6.084763 4.762071 4.408655 47 H 4.912243 6.911916 6.008892 4.910536 4.851418 48 H 3.563478 5.174687 4.577234 4.425579 4.754903 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321113 0.0729817 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5293118790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4868577852 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000005 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3633 725. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1364 256. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 2 cycles NFock= 2 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 0.000000018 0.000001439 0.000000885 2 9 0.000000416 0.000001681 0.000001168 3 9 -0.000001223 -0.000000126 -0.000000499 4 8 -0.000000433 -0.000000277 -0.000000173 5 7 0.000001487 -0.000000474 0.000000266 6 7 0.000001140 -0.000000873 -0.000000284 7 7 0.000002015 -0.000000966 -0.000000126 8 7 -0.000000257 0.000000345 0.000000142 9 7 -0.000000202 -0.000002945 -0.000001878 10 6 0.000001665 -0.000001555 -0.000000089 11 6 0.000001259 -0.000000485 0.000000435 12 6 0.000000957 0.000000353 0.000000489 13 6 -0.000000010 0.000000391 0.000000210 14 6 -0.000000424 0.000001102 0.000000527 15 6 -0.000001318 0.000001212 0.000000208 16 6 -0.000000131 0.000000952 0.000000502 17 6 0.000000143 0.000000823 0.000000610 18 6 -0.000000128 0.000000263 -0.000000045 19 6 -0.000000165 -0.000002499 -0.000001486 20 6 -0.000000091 -0.000000479 -0.000000291 21 6 0.000000351 -0.000000585 -0.000000127 22 6 0.000000341 -0.000001219 -0.000000653 23 6 -0.000000147 -0.000001744 -0.000001121 24 6 -0.000000513 -0.000001683 -0.000001146 25 6 -0.000000511 -0.000001060 -0.000000790 26 6 -0.000000265 0.000000639 0.000000270 27 6 -0.000000684 0.000000197 -0.000000096 28 6 -0.000000793 0.000000337 -0.000000048 29 6 -0.000000589 0.000000938 0.000000370 30 6 -0.000000191 0.000001463 0.000000791 31 6 -0.000000003 0.000001245 0.000000804 32 1 0.000001904 -0.000002014 -0.000000562 33 1 0.000001435 0.000000140 0.000000524 34 1 -0.000000402 -0.000000207 -0.000000328 35 1 -0.000000209 0.000001657 0.000000857 36 1 0.000000305 0.000001001 0.000000639 37 1 0.000000681 -0.000000185 0.000000107 38 1 0.000000619 -0.000001330 -0.000000595 39 1 -0.000000908 -0.000002075 -0.000001547 40 1 -0.000000855 -0.000000920 -0.000000831 41 1 -0.000000870 -0.000000299 -0.000000514 42 1 -0.000000726 0.000001081 0.000000372 43 1 0.000000031 0.000001913 0.000001127 44 1 0.000001167 0.000000794 0.000000830 45 1 0.000001014 0.000000122 0.000000430 46 1 -0.000001682 0.000000775 -0.000000115 47 1 -0.000001667 0.000001695 0.000000458 48 1 -0.000001553 0.000001443 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002945 RMS 0.000000956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000329 RMS 0.000000060 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= -9.09D-12 DEPred=-1.38D-12 R= 6.59D+00 Trust test= 6.59D+00 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00199 0.00305 0.00386 0.00543 0.00903 Eigenvalues --- 0.01140 0.01377 0.01615 0.01703 0.01798 Eigenvalues --- 0.01851 0.01952 0.02015 0.02113 0.02125 Eigenvalues --- 0.02151 0.02172 0.02191 0.02206 0.02210 Eigenvalues --- 0.02217 0.02223 0.02241 0.02248 0.02261 Eigenvalues --- 0.02276 0.02287 0.02332 0.02465 0.02725 Eigenvalues --- 0.02876 0.03351 0.04011 0.04580 0.04663 Eigenvalues --- 0.04930 0.05388 0.05497 0.05616 0.05793 Eigenvalues --- 0.06273 0.06403 0.06703 0.07171 0.07827 Eigenvalues --- 0.08384 0.09116 0.09482 0.11593 0.11817 Eigenvalues --- 0.14147 0.14736 0.15299 0.15964 0.15981 Eigenvalues --- 0.15993 0.16002 0.16006 0.16013 0.16015 Eigenvalues --- 0.16037 0.16093 0.16203 0.18387 0.19073 Eigenvalues --- 0.19407 0.20814 0.21475 0.22089 0.22099 Eigenvalues --- 0.22864 0.23185 0.23562 0.24025 0.24271 Eigenvalues --- 0.24558 0.24702 0.24911 0.24995 0.25268 Eigenvalues --- 0.25759 0.26229 0.26667 0.26934 0.28578 Eigenvalues --- 0.28997 0.29958 0.30431 0.31015 0.32764 Eigenvalues --- 0.33742 0.34149 0.34470 0.34592 0.34655 Eigenvalues --- 0.34778 0.34990 0.35203 0.35320 0.35474 Eigenvalues --- 0.35504 0.35564 0.35572 0.35637 0.35769 Eigenvalues --- 0.35876 0.36030 0.36697 0.36829 0.38670 Eigenvalues --- 0.39149 0.40278 0.42422 0.42437 0.42821 Eigenvalues --- 0.43751 0.44531 0.45806 0.46011 0.46796 Eigenvalues --- 0.47070 0.47502 0.47714 0.48045 0.48453 Eigenvalues --- 0.48719 0.49209 0.50259 0.53040 0.53516 Eigenvalues --- 0.53684 0.54514 0.56774 0.58775 0.60127 Eigenvalues --- 0.64099 0.67448 1.26673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.90677554D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.33039 0.16667 -0.05633 0.27199 0.28728 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86213 0.00000 0.00000 0.00000 0.00000 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 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0.00000 0.00000 0.00000 0.00000 3.13796 D71 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02662 0.00000 0.00000 0.00000 0.00000 -0.02662 D73 2.83223 0.00000 0.00000 0.00000 0.00000 2.83222 D74 -0.30745 0.00000 0.00000 0.00000 0.00000 -0.30745 D75 -0.32087 0.00000 0.00000 0.00000 0.00000 -0.32087 D76 2.82264 0.00000 0.00000 0.00000 0.00000 2.82264 D77 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D78 -0.02870 0.00000 0.00000 0.00000 0.00000 -0.02870 D79 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D80 3.11099 0.00000 0.00000 0.00000 0.00000 3.11099 D81 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D82 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D83 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D84 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10910 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.917398D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992421 7.926266 6.674481 2 9 0 -2.012817 10.810198 2.836192 3 9 0 2.405689 9.478114 -0.005473 4 8 0 1.073161 8.394347 4.464425 5 7 0 1.118381 11.165207 5.087058 6 7 0 2.145390 10.901990 5.926404 7 7 0 2.710384 12.537581 4.470285 8 7 0 -0.510280 7.358257 6.485309 9 7 0 3.788280 4.284543 11.982185 10 6 0 3.071115 11.749472 5.517600 11 6 0 1.475770 12.135527 4.227536 12 6 0 -0.105452 10.395136 5.143031 13 6 0 -0.065144 9.168715 4.190194 14 6 0 -1.364591 8.317172 4.369816 15 6 0 -1.370800 7.101474 3.431844 16 6 0 -1.497898 7.857760 5.798256 17 6 0 -2.208670 7.236065 8.038987 18 6 0 -0.890098 7.008177 7.764561 19 6 0 2.997587 4.747230 11.271074 20 6 0 0.110571 6.431330 8.681488 21 6 0 -0.107800 6.401577 10.064136 22 6 0 0.833105 5.847189 10.916916 23 6 0 2.017931 5.319321 10.391285 24 6 0 2.251956 5.351872 9.012392 25 6 0 1.301716 5.905070 8.168326 26 6 0 0.058991 9.653599 2.748379 27 6 0 1.184430 9.329542 1.992915 28 6 0 1.307928 9.805461 0.697719 29 6 0 0.345567 10.605362 0.104153 30 6 0 -0.782871 10.935012 0.846551 31 6 0 -0.904608 10.458181 2.140364 32 1 0 4.038779 11.805474 5.995626 33 1 0 0.813996 12.512977 3.461330 34 1 0 0.913096 7.954406 5.318296 35 1 0 -2.220335 8.953365 4.133339 36 1 0 -2.756999 7.022378 8.944265 37 1 0 -1.011016 6.829459 10.485059 38 1 0 0.658661 5.829545 11.986527 39 1 0 3.171166 4.943539 8.608242 40 1 0 1.476984 5.926920 7.099248 41 1 0 1.959543 8.711333 2.425286 42 1 0 0.477170 10.960376 -0.910680 43 1 0 -1.567716 11.557576 0.433977 44 1 0 -0.945212 11.045640 4.896464 45 1 0 -0.213815 10.059730 6.174862 46 1 0 -0.489617 6.482500 3.612908 47 1 0 -2.265653 6.497505 3.598673 48 1 0 -1.362896 7.423535 2.388150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899913 0.000000 3 F 8.727520 5.419659 0.000000 4 O 4.651065 4.243906 4.788546 0.000000 5 N 5.468943 3.872574 5.517002 2.840313 0.000000 6 N 5.984283 5.181556 6.105927 3.094402 1.352232 7 N 7.657982 5.287981 5.430063 4.454988 2.190501 8 N 2.553320 5.243050 7.424751 2.768527 4.370413 9 N 9.349427 12.644608 13.137302 8.987719 10.100232 10 C 7.260974 5.823964 6.008843 4.044485 2.083243 11 C 6.608339 3.982785 5.083794 3.770230 1.344628 12 C 4.095759 3.021891 5.801194 2.419254 1.447035 13 C 4.035382 2.884653 4.878972 1.403775 2.488186 14 C 2.848529 2.997896 5.891176 2.440808 3.845892 15 C 3.718149 3.810724 5.632533 2.951388 5.044767 16 C 1.733800 4.213770 7.179610 2.945738 4.276672 17 C 1.718290 6.315209 9.541091 4.988940 5.934754 18 C 2.539867 6.324926 8.794102 4.082493 5.337031 19 C 8.192383 11.533038 12.243044 7.958351 9.108452 20 C 3.986411 7.605968 9.487558 4.750120 6.028698 21 C 4.704836 8.678031 10.824959 6.059915 6.997642 22 C 6.079100 9.900951 11.617023 6.941202 7.896198 23 C 6.761244 10.172320 11.204397 6.743593 7.944709 24 C 6.292601 9.280467 9.918236 5.597341 7.105499 25 C 4.975583 7.967313 8.988681 4.468515 6.098923 26 C 5.263941 2.374410 3.622359 2.357768 2.979376 27 C 6.429022 3.622961 2.346722 2.644869 3.598298 28 C 7.599082 4.075526 1.344141 4.029197 4.599036 29 C 7.841487 3.614965 2.350916 4.942666 5.073461 30 C 6.920942 2.342438 3.607688 4.794669 4.652918 31 C 5.597121 1.355072 4.064876 3.684052 3.643539 32 H 8.058963 6.898871 6.640541 4.772343 3.124767 33 H 6.771342 3.358739 4.874690 4.246937 2.133571 34 H 4.134379 4.783028 5.735158 0.973789 3.225655 35 H 2.847534 2.274529 6.229384 3.356968 4.116897 36 H 2.454457 7.225646 10.619878 6.051561 6.860004 37 H 4.432771 8.680730 11.346388 6.560542 7.243719 38 H 6.778236 10.755108 12.655917 7.958144 8.734032 39 H 7.115188 9.726661 9.764447 5.786271 7.437864 40 H 4.914610 7.361981 7.996908 3.632295 5.622914 41 H 6.572209 4.511510 2.587583 2.245939 3.716730 42 H 8.875728 4.501293 2.595320 5.985939 6.035393 43 H 7.359354 2.554863 4.506132 5.764092 5.387043 44 H 4.133147 2.332367 6.141226 3.360036 2.075822 45 H 3.538635 3.866049 6.737701 2.712084 2.044540 46 H 4.209716 4.653213 5.518078 2.611994 5.165899 47 H 3.468450 4.386870 6.610245 3.936397 5.954361 48 H 4.613103 3.477445 4.914566 3.344812 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463518 6.423270 0.000000 9 N 9.119330 11.211742 7.625023 0.000000 10 C 1.319968 1.359453 5.748532 9.901028 0.000000 11 C 2.203669 1.320927 5.644842 11.274761 2.087685 12 C 2.436568 3.601610 3.344881 9.963660 3.473486 13 C 3.302290 4.373930 2.956934 9.970915 4.272988 14 C 4.628630 5.867484 2.474809 10.038045 5.724821 15 C 5.747202 6.876459 3.182780 10.375912 6.759059 16 C 4.749453 6.432252 1.302665 8.885524 6.008333 17 C 6.071231 8.064664 2.305076 7.760393 7.389477 18 C 5.268281 7.374960 1.379602 6.862490 6.574186 19 C 8.195902 10.345182 6.482757 1.159722 9.063071 20 C 5.631853 7.859998 2.463301 5.387842 6.859857 21 C 6.515474 8.768346 3.726289 4.831168 7.705613 22 C 7.223455 9.478638 4.871051 3.508522 8.306518 23 C 7.149657 9.361678 5.079937 2.595355 8.136882 24 C 6.351259 8.513244 4.247550 3.509865 7.335795 25 C 5.541408 7.723345 2.868384 4.832663 6.656888 26 C 4.001422 4.279275 4.422365 11.313600 4.597190 27 C 4.343774 4.330983 5.190338 11.489890 4.673227 28 C 5.407667 4.864527 6.541474 12.805150 5.488102 29 C 6.101307 5.328127 7.210778 13.888581 6.167901 30 C 5.863507 5.282283 6.683044 13.752328 6.110259 31 C 4.881962 4.777092 5.351969 12.529902 5.373968 32 H 2.099048 2.151112 6.380554 9.615927 1.080750 33 H 3.231792 2.148228 6.121217 12.213045 3.147344 34 H 3.252167 4.995484 1.934764 8.132774 4.370274 35 H 5.106052 6.105090 3.316689 10.931869 6.142787 36 H 6.942067 8.962491 3.347690 7.717861 8.249507 37 H 6.879661 9.088949 4.065509 5.634823 8.096047 38 H 8.041465 10.281110 5.828103 3.490210 9.094641 39 H 6.614197 8.660513 4.887817 3.492649 7.475480 40 H 5.154964 7.220358 2.524849 5.646465 6.240592 41 H 4.134168 4.402949 4.941116 10.689952 4.475298 42 H 7.037903 6.035694 8.285589 14.891480 6.976676 43 H 6.662109 5.962745 7.441175 14.660997 6.884678 44 H 3.260863 3.971259 4.038612 10.877768 4.124569 45 H 2.517336 4.194791 2.735365 9.115621 3.752064 46 H 5.641578 6.902109 3.003009 9.652783 6.636841 47 H 6.653955 7.874210 3.486388 10.574998 7.729589 48 H 6.076755 6.861513 4.185443 11.332846 6.940291 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343318 1.553586 0.000000 14 C 4.761063 2.549750 1.563954 0.000000 15 C 5.837617 3.921412 2.559945 1.535497 0.000000 16 C 5.441429 2.967575 2.521359 1.506410 2.487575 17 C 7.218516 4.773868 4.810722 3.917152 4.684646 18 C 6.663151 4.354259 4.257296 3.669183 4.360300 19 C 10.320575 8.892727 8.892059 8.910693 9.277866 20 C 7.364734 5.317810 5.262687 4.931837 5.495664 21 C 8.333773 6.337649 6.493233 6.137941 6.787660 22 C 9.203478 7.409619 7.555671 7.334521 7.902957 23 C 9.205781 7.603737 7.590162 7.529054 7.943135 24 C 8.337583 6.779664 6.571974 6.589836 6.879535 25 C 7.374192 5.594035 5.324023 5.230307 5.568482 26 C 3.217939 2.512226 1.526222 2.538047 3.004125 27 C 3.598883 3.566864 2.532851 3.629333 3.682933 28 C 4.232846 4.701719 3.806331 4.779294 4.686423 29 C 4.541041 5.063389 4.350674 5.133842 5.128027 30 C 4.239547 4.382934 3.849012 4.427740 4.661053 31 C 3.582733 3.107835 2.563050 3.125053 3.626669 32 H 3.131149 4.459891 5.201371 6.633847 7.613419 33 H 1.080503 2.856354 3.533867 4.814184 5.835971 34 H 4.357537 2.650532 1.924607 2.493806 3.082592 35 H 4.878136 2.751529 2.166670 1.092228 2.154833 36 H 8.142982 5.731979 5.869757 4.953875 5.684593 37 H 8.572925 6.486244 6.781749 6.303531 7.067623 38 H 10.031701 8.262078 8.512154 8.264147 8.883644 39 H 8.590090 7.243191 6.917005 7.065320 7.216734 40 H 6.840580 5.127947 4.620605 4.608433 4.789499 41 H 3.899647 3.805987 2.724602 3.871231 3.833535 42 H 5.364648 6.107894 5.433514 6.185648 6.096198 43 H 4.897747 5.066032 4.698250 5.102187 5.374275 44 H 2.737968 1.090480 2.190019 2.810298 4.228792 45 H 3.309941 1.090374 2.180577 2.760251 4.196908 46 H 6.016412 4.218717 2.780142 2.168988 1.091969 47 H 6.795661 4.716253 3.511055 2.172041 1.092416 48 H 5.800364 4.242752 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735407 6.614061 5.702772 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717052 3.035005 2.503598 3.719811 1.400103 22 C 5.972993 4.411785 3.775535 2.453635 2.420829 23 C 6.316696 5.203015 4.267147 1.435633 2.792488 24 C 5.538191 4.939118 3.764696 2.454221 2.420797 25 C 4.155487 3.756473 2.486749 3.720701 1.399683 26 C 3.866612 6.243180 5.749879 10.263729 6.751849 27 C 4.882790 7.242289 6.557766 10.505682 7.368162 28 C 6.138540 8.535952 7.911787 11.842149 8.749799 29 C 6.585627 8.990988 8.552687 12.886079 9.541930 30 C 5.873681 8.212567 7.955526 12.698472 9.081169 31 C 4.527069 6.846631 6.598055 11.454778 7.748059 32 H 6.802808 8.005339 7.101903 8.873175 7.178168 33 H 5.698870 7.611653 7.191979 11.227956 8.045576 34 H 2.460202 4.202808 3.182934 7.075779 3.778210 35 H 2.119956 4.266538 4.328864 9.791095 5.699074 36 H 3.490068 1.079748 2.208444 6.611021 2.939617 37 H 4.822923 2.753720 2.729043 4.585019 2.160864 38 H 6.859964 5.077692 4.648960 2.674669 3.403797 39 H 6.179714 5.875573 4.633400 2.675694 3.403840 40 H 3.777651 4.022563 2.686044 4.594348 2.150580 41 H 4.905039 7.145912 6.287213 9.748826 6.910657 42 H 7.650943 10.058865 9.630633 13.905064 10.613969 43 H 6.516825 8.770545 8.654112 13.589168 9.854770 44 H 3.358760 5.097513 4.952789 9.790367 6.060771 45 H 2.576698 3.927785 3.506633 8.031633 4.421955 46 H 2.771951 4.807616 4.203919 8.591813 5.104247 47 H 2.697760 4.501678 4.416736 9.467360 5.611224 48 H 3.440290 5.716855 5.413118 10.250988 6.539241 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007732 9.045054 9.002079 7.908971 6.706091 27 C 8.682594 9.585823 9.343940 8.138460 7.062327 28 C 10.065808 10.969292 10.704895 9.479422 8.427518 29 C 10.820287 11.823440 11.686065 10.516188 9.382848 30 C 10.294253 11.397788 11.422891 10.347106 9.124375 31 C 8.937399 10.065225 10.150213 9.124860 7.869880 32 H 7.934041 8.366397 8.091714 7.344563 6.857617 33 H 9.044112 10.000943 10.060936 9.174064 8.127615 34 H 5.096716 5.982584 5.822333 4.712970 3.531781 35 H 6.793290 8.061559 8.386362 7.535072 6.162635 36 H 2.942407 4.261603 5.272022 5.280612 4.280611 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243841 9.032163 8.658308 7.400099 6.425757 42 H 11.898379 12.890438 12.725167 11.535708 10.424219 43 H 11.020692 12.176390 12.284978 11.255660 10.000231 44 H 6.998101 8.150592 8.471364 7.718922 6.494554 45 H 5.340391 6.428733 6.725354 6.024577 4.850972 46 H 6.463024 7.449949 7.320326 6.160274 4.928907 47 H 6.816726 7.973825 8.116452 7.143502 5.827421 48 H 7.844771 8.946906 8.939121 7.825569 6.543418 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384247 32 H 5.569012 5.504475 6.286925 7.056170 7.107672 33 H 3.042100 3.525298 3.900277 3.889608 3.446306 34 H 3.197065 3.608708 4.993198 5.876813 5.635319 35 H 2.757493 4.039226 4.997818 5.054432 4.098317 36 H 7.296721 8.317400 9.605972 10.030517 9.207544 37 H 8.305234 9.120686 10.489333 11.129284 10.478953 38 H 10.016306 10.601825 11.986103 12.810046 12.338675 39 H 8.136848 8.182096 9.470286 10.599989 10.572418 40 H 5.901602 6.143131 7.486737 8.491129 8.323711 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749631 3.988855 4.923834 4.982589 4.054675 45 H 3.461236 4.469557 5.690294 6.120795 5.429627 46 H 3.332304 3.678649 4.771956 5.477854 5.250104 47 H 4.010973 4.743623 5.668208 5.992047 5.428102 48 H 2.669216 3.205922 3.957831 4.273114 3.878585 31 32 33 34 35 31 C 0.000000 32 H 6.412124 0.000000 33 H 2.986760 4.162025 0.000000 34 H 4.435334 5.005937 4.923283 0.000000 35 H 2.822686 7.125949 4.725420 3.495773 0.000000 36 H 7.844053 8.817885 8.541737 5.242702 5.211692 37 H 9.100158 8.391434 9.217691 5.627003 6.805717 38 H 10.991588 9.111961 10.833808 7.003220 8.928574 39 H 9.426381 7.393556 9.452161 4.998795 8.072902 40 H 7.127050 6.506780 7.553155 2.756894 5.623714 41 H 3.366901 5.161809 4.103433 3.168201 4.521881 42 H 3.386795 7.816413 4.651719 6.930081 6.061910 43 H 2.135448 7.901024 3.968653 6.556968 4.570898 44 H 2.818305 5.160007 2.703239 3.631388 2.566303 45 H 4.112558 4.600468 3.799747 2.536932 3.068873 46 H 4.259887 7.383615 6.171631 2.653763 3.061275 47 H 4.434643 8.582878 6.759364 3.896679 2.513797 48 H 3.079042 7.835392 5.638527 3.748028 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.727043 2.458059 0.000000 39 H 6.291075 4.956791 4.302383 0.000000 40 H 4.746654 4.297492 4.956272 2.472722 0.000000 41 H 8.221644 8.793499 10.070469 7.341202 5.461844 42 H 11.094486 12.212373 13.881510 11.578853 9.512847 43 H 9.716349 11.121568 13.085432 11.533478 9.241230 44 H 5.987813 7.000922 8.947014 8.243634 6.076231 45 H 4.833517 5.444996 7.240934 6.599609 4.559979 46 H 5.818578 6.900630 8.477169 6.381465 4.041132 47 H 5.393725 7.007612 8.908080 7.554442 5.156251 48 H 6.714693 8.126296 9.937623 8.086881 5.700808 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471388 5.979411 4.534686 0.000000 45 H 4.538831 7.175899 6.085586 1.772361 0.000000 46 H 3.518029 6.438082 6.084760 4.762071 4.408656 47 H 4.912245 6.911914 6.008889 4.910536 4.851416 48 H 3.563481 5.174685 4.577231 4.425578 4.754902 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321113 0.0729817 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5292302101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4867761265 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1637 135. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2845 2396. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 1 cycles NFock= 1 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 0.000000167 0.000001660 0.000000946 2 9 0.000000373 0.000001771 0.000001159 3 9 -0.000001243 -0.000000094 -0.000000441 4 8 -0.000000339 -0.000000181 -0.000000316 5 7 0.000000945 -0.000000252 0.000000143 6 7 0.000001825 -0.000001238 0.000000228 7 7 0.000001416 -0.000001326 0.000000070 8 7 -0.000000327 0.000000097 -0.000000043 9 7 -0.000000162 -0.000002974 -0.000001830 10 6 0.000001687 -0.000001170 -0.000000626 11 6 0.000001986 -0.000000018 0.000000175 12 6 0.000000731 0.000000083 0.000000487 13 6 -0.000000116 0.000000351 0.000000306 14 6 -0.000000444 0.000001086 0.000000528 15 6 -0.000001373 0.000001282 0.000000306 16 6 -0.000000364 0.000000932 0.000000337 17 6 0.000000125 0.000000936 0.000000553 18 6 -0.000000049 0.000000142 0.000000312 19 6 -0.000000191 -0.000002431 -0.000001557 20 6 -0.000000103 -0.000000481 -0.000000318 21 6 0.000000271 -0.000000700 -0.000000320 22 6 0.000000245 -0.000001348 -0.000000665 23 6 -0.000000105 -0.000001807 -0.000001074 24 6 -0.000000539 -0.000001528 -0.000001184 25 6 -0.000000493 -0.000000897 -0.000000740 26 6 -0.000000337 0.000000661 0.000000308 27 6 -0.000000645 0.000000097 -0.000000161 28 6 -0.000000790 0.000000358 -0.000000168 29 6 -0.000000575 0.000001034 0.000000421 30 6 -0.000000128 0.000001434 0.000000820 31 6 -0.000000031 0.000001224 0.000000624 32 1 0.000001833 -0.000002072 -0.000000571 33 1 0.000001443 0.000000055 0.000000625 34 1 -0.000000327 -0.000000283 -0.000000290 35 1 -0.000000176 0.000001545 0.000000877 36 1 0.000000313 0.000001005 0.000000728 37 1 0.000000655 -0.000000256 0.000000118 38 1 0.000000603 -0.000001403 -0.000000578 39 1 -0.000000852 -0.000001997 -0.000001530 40 1 -0.000000814 -0.000000836 -0.000000831 41 1 -0.000000844 -0.000000333 -0.000000452 42 1 -0.000000694 0.000001092 0.000000423 43 1 0.000000035 0.000001922 0.000001163 44 1 0.000001106 0.000000797 0.000000882 45 1 0.000001077 0.000000162 0.000000503 46 1 -0.000001634 0.000000779 -0.000000093 47 1 -0.000001631 0.000001689 0.000000427 48 1 -0.000001514 0.000001430 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002974 RMS 0.000000960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000524 RMS 0.000000125 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= 3.18D-12 DEPred=-2.92D-12 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00115 0.00307 0.00489 0.00541 0.00825 Eigenvalues --- 0.01038 0.01157 0.01352 0.01615 0.01763 Eigenvalues --- 0.01829 0.01940 0.02001 0.02092 0.02110 Eigenvalues --- 0.02146 0.02163 0.02174 0.02202 0.02210 Eigenvalues --- 0.02220 0.02241 0.02243 0.02250 0.02264 Eigenvalues --- 0.02274 0.02283 0.02320 0.02447 0.02464 Eigenvalues --- 0.02696 0.03791 0.03906 0.04449 0.04794 Eigenvalues --- 0.05007 0.05418 0.05608 0.05672 0.05733 Eigenvalues --- 0.06352 0.06651 0.06975 0.07859 0.08150 Eigenvalues --- 0.08490 0.09257 0.09733 0.10270 0.11938 Eigenvalues --- 0.13705 0.14421 0.15437 0.15949 0.15960 Eigenvalues --- 0.15998 0.16003 0.16007 0.16012 0.16016 Eigenvalues --- 0.16091 0.16115 0.16161 0.18521 0.18732 Eigenvalues --- 0.19636 0.20174 0.21367 0.21886 0.22032 Eigenvalues --- 0.22790 0.23073 0.23572 0.23936 0.24250 Eigenvalues --- 0.24425 0.24791 0.24923 0.25003 0.25363 Eigenvalues --- 0.25638 0.25964 0.26330 0.27339 0.28149 Eigenvalues --- 0.29700 0.30140 0.30251 0.30708 0.31845 Eigenvalues --- 0.33217 0.33677 0.34467 0.34520 0.34629 Eigenvalues --- 0.34778 0.35113 0.35184 0.35345 0.35425 Eigenvalues --- 0.35481 0.35521 0.35586 0.35610 0.35834 Eigenvalues --- 0.35928 0.36074 0.36298 0.37128 0.39131 Eigenvalues --- 0.39649 0.39877 0.42377 0.42465 0.43102 Eigenvalues --- 0.43619 0.45378 0.45974 0.46046 0.46918 Eigenvalues --- 0.47074 0.47685 0.47772 0.48102 0.48397 Eigenvalues --- 0.48744 0.49285 0.49711 0.52838 0.53541 Eigenvalues --- 0.54188 0.56035 0.58938 0.60015 0.64482 Eigenvalues --- 0.67624 0.82334 1.26693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-5.55429614D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.14502 0.37560 0.19635 0.15621 0.12683 Iteration 1 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86212 0.00000 0.00000 0.00000 0.00000 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 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-3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.085775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992419 7.926268 6.674481 2 9 0 -2.012817 10.810198 2.836193 3 9 0 2.405688 9.478114 -0.005474 4 8 0 1.073162 8.394347 4.464424 5 7 0 1.118381 11.165207 5.087057 6 7 0 2.145390 10.901992 5.926403 7 7 0 2.710382 12.537583 4.470282 8 7 0 -0.510279 7.358256 6.485310 9 7 0 3.788279 4.284541 11.982187 10 6 0 3.071114 11.749475 5.517598 11 6 0 1.475768 12.135527 4.227534 12 6 0 -0.105451 10.395135 5.143031 13 6 0 -0.065143 9.168715 4.190194 14 6 0 -1.364590 8.317172 4.369816 15 6 0 -1.370800 7.101474 3.431843 16 6 0 -1.497897 7.857760 5.798256 17 6 0 -2.208669 7.236066 8.038987 18 6 0 -0.890097 7.008177 7.764561 19 6 0 2.997586 4.747229 11.271076 20 6 0 0.110571 6.431329 8.681488 21 6 0 -0.107800 6.401576 10.064137 22 6 0 0.833104 5.847188 10.916916 23 6 0 2.017930 5.319320 10.391287 24 6 0 2.251956 5.351871 9.012394 25 6 0 1.301717 5.905069 8.168327 26 6 0 0.058991 9.653599 2.748379 27 6 0 1.184429 9.329541 1.992914 28 6 0 1.307927 9.805461 0.697718 29 6 0 0.345567 10.605363 0.104154 30 6 0 -0.782871 10.935013 0.846551 31 6 0 -0.904608 10.458181 2.140364 32 1 0 4.038779 11.805479 5.995624 33 1 0 0.813993 12.512976 3.461328 34 1 0 0.913097 7.954406 5.318295 35 1 0 -2.220333 8.953366 4.133339 36 1 0 -2.756998 7.022381 8.944266 37 1 0 -1.011017 6.829458 10.485059 38 1 0 0.658659 5.829543 11.986528 39 1 0 3.171166 4.943538 8.608244 40 1 0 1.476984 5.926919 7.099249 41 1 0 1.959543 8.711331 2.425284 42 1 0 0.477170 10.960378 -0.910680 43 1 0 -1.567715 11.557578 0.433978 44 1 0 -0.945212 11.045639 4.896465 45 1 0 -0.213812 10.059728 6.174862 46 1 0 -0.489617 6.482499 3.612908 47 1 0 -2.265653 6.497505 3.598673 48 1 0 -1.362896 7.423535 2.388150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899911 0.000000 3 F 8.727519 5.419659 0.000000 4 O 4.651064 4.243906 4.788545 0.000000 5 N 5.468941 3.872572 5.517002 2.840314 0.000000 6 N 5.984282 5.181554 6.105928 3.094405 1.352232 7 N 7.657980 5.287978 5.430063 4.454989 2.190501 8 N 2.553320 5.243050 7.424751 2.768528 4.370414 9 N 9.349427 12.644609 13.137305 8.987721 10.100235 10 C 7.260973 5.823962 6.008844 4.044487 2.083243 11 C 6.608336 3.982782 5.083793 3.770230 1.344628 12 C 4.095757 3.021891 5.801194 2.419254 1.447035 13 C 4.035381 2.884653 4.878972 1.403775 2.488187 14 C 2.848528 2.997896 5.891175 2.440807 3.845892 15 C 3.718149 3.810725 5.632533 2.951388 5.044768 16 C 1.733800 4.213769 7.179610 2.945738 4.276671 17 C 1.718290 6.315208 9.541091 4.988941 5.934754 18 C 2.539867 6.324925 8.794102 4.082494 5.337032 19 C 8.192383 11.533039 12.243047 7.958353 9.108455 20 C 3.986411 7.605968 9.487559 4.750121 6.028700 21 C 4.704836 8.678030 10.824961 6.059917 6.997644 22 C 6.079100 9.900951 11.617025 6.941204 7.896200 23 C 6.761244 10.172321 11.204399 6.743595 7.944712 24 C 6.292601 9.280468 9.918239 5.597343 7.105501 25 C 4.975583 7.967313 8.988683 4.468516 6.098925 26 C 5.263939 2.374410 3.622359 2.357768 2.979376 27 C 6.429021 3.622961 2.346722 2.644868 3.598298 28 C 7.599081 4.075526 1.344141 4.029197 4.599036 29 C 7.841486 3.614965 2.350916 4.942666 5.073459 30 C 6.920940 2.342438 3.607688 4.794668 4.652917 31 C 5.597120 1.355072 4.064876 3.684052 3.643537 32 H 8.058962 6.898869 6.640541 4.772345 3.124767 33 H 6.771338 3.358735 4.874689 4.246937 2.133571 34 H 4.134379 4.783027 5.735158 0.973789 3.225656 35 H 2.847534 2.274528 6.229383 3.356967 4.116896 36 H 2.454457 7.225644 10.619878 6.051562 6.860002 37 H 4.432771 8.680729 11.346389 6.560543 7.243720 38 H 6.778236 10.755108 12.655919 7.958145 8.734034 39 H 7.115188 9.726662 9.764450 5.786272 7.437866 40 H 4.914610 7.361982 7.996910 3.632296 5.622916 41 H 6.572208 4.511511 2.587583 2.245939 3.716732 42 H 8.875727 4.501293 2.595320 5.985938 6.035391 43 H 7.359353 2.554864 4.506132 5.764092 5.387041 44 H 4.133143 2.332367 6.141227 3.360036 2.075822 45 H 3.538634 3.866049 6.737701 2.712083 2.044540 46 H 4.209717 4.653214 5.518078 2.611995 5.165900 47 H 3.468450 4.386870 6.610245 3.936397 5.954361 48 H 4.613103 3.477445 4.914566 3.344812 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463521 6.423272 0.000000 9 N 9.119335 11.211747 7.625024 0.000000 10 C 1.319968 1.359453 5.748534 9.901034 0.000000 11 C 2.203669 1.320927 5.644842 11.274765 2.087685 12 C 2.436568 3.601610 3.344881 9.963661 3.473486 13 C 3.302291 4.373930 2.956934 9.970916 4.272989 14 C 4.628631 5.867484 2.474809 10.038046 5.724822 15 C 5.747205 6.876459 3.182780 10.375914 6.759060 16 C 4.749453 6.432252 1.302665 8.885525 6.008334 17 C 6.071231 8.064664 2.305075 7.760394 7.389477 18 C 5.268283 7.374961 1.379602 6.862490 6.574188 19 C 8.195906 10.345187 6.482757 1.159722 9.063077 20 C 5.631857 7.860001 2.463301 5.387842 6.859861 21 C 6.515478 8.768349 3.726289 4.831168 7.705617 22 C 7.223459 9.478642 4.871052 3.508522 8.306523 23 C 7.149662 9.361683 5.079937 2.595355 8.136887 24 C 6.351263 8.513248 4.247550 3.509865 7.335800 25 C 5.541412 7.723349 2.868384 4.832663 6.656892 26 C 4.001423 4.279274 4.422366 11.313602 4.597190 27 C 4.343775 4.330983 5.190339 11.489893 4.673228 28 C 5.407668 4.864526 6.541475 12.805153 5.488102 29 C 6.101307 5.328124 7.210778 13.888583 6.167899 30 C 5.863506 5.282279 6.683045 13.752330 6.110256 31 C 4.881961 4.777089 5.351969 12.529904 5.373966 32 H 2.099048 2.151112 6.380557 9.615934 1.080750 33 H 3.231792 2.148228 6.121217 12.213049 3.147344 34 H 3.252170 4.995485 1.934765 8.132776 4.370276 35 H 5.106052 6.105088 3.316689 10.931869 6.142786 36 H 6.942067 8.962491 3.347690 7.717861 8.249507 37 H 6.879664 9.088952 4.065509 5.634823 8.096051 38 H 8.041469 10.281115 5.828103 3.490210 9.094646 39 H 6.614202 8.660518 4.887817 3.492649 7.475486 40 H 5.154967 7.220361 2.524849 5.646466 6.240596 41 H 4.134171 4.402951 4.941117 10.689955 4.475301 42 H 7.037902 6.035691 8.285589 14.891483 6.976674 43 H 6.662107 5.962740 7.441175 14.660998 6.884675 44 H 3.260863 3.971259 4.038611 10.877768 4.124569 45 H 2.517335 4.194791 2.735364 9.115621 3.752064 46 H 5.641581 6.902110 3.003010 9.652785 6.636843 47 H 6.653957 7.874210 3.486388 10.574999 7.729590 48 H 6.076757 6.861512 4.185443 11.332848 6.940292 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343318 1.553586 0.000000 14 C 4.761062 2.549750 1.563954 0.000000 15 C 5.837616 3.921412 2.559945 1.535497 0.000000 16 C 5.441428 2.967574 2.521358 1.506410 2.487575 17 C 7.218515 4.773866 4.810722 3.917152 4.684647 18 C 6.663152 4.354259 4.257296 3.669183 4.360301 19 C 10.320579 8.892728 8.892060 8.910694 9.277868 20 C 7.364736 5.317810 5.262688 4.931838 5.495665 21 C 8.333775 6.337649 6.493233 6.137941 6.787661 22 C 9.203481 7.409619 7.555672 7.334522 7.902958 23 C 9.205784 7.603738 7.590164 7.529055 7.943136 24 C 8.337586 6.779664 6.571975 6.589837 6.879536 25 C 7.374194 5.594035 5.324024 5.230308 5.568483 26 C 3.217938 2.512226 1.526222 2.538046 3.004125 27 C 3.598883 3.566864 2.532851 3.629332 3.682933 28 C 4.232845 4.701719 3.806331 4.779294 4.686423 29 C 4.541038 5.063388 4.350674 5.133842 5.128028 30 C 4.239544 4.382933 3.849012 4.427740 4.661053 31 C 3.582731 3.107834 2.563050 3.125053 3.626670 32 H 3.131149 4.459891 5.201372 6.633848 7.613421 33 H 1.080503 2.856353 3.533866 4.814182 5.835970 34 H 4.357537 2.650531 1.924607 2.493806 3.082592 35 H 4.878134 2.751528 2.166669 1.092228 2.154833 36 H 8.142981 5.731977 5.869756 4.953875 5.684593 37 H 8.572927 6.486244 6.781750 6.303532 7.067623 38 H 10.031704 8.262078 8.512155 8.264148 8.883645 39 H 8.590093 7.243192 6.917007 7.065321 7.216735 40 H 6.840582 5.127947 4.620606 4.608433 4.789501 41 H 3.899649 3.805988 2.724602 3.871230 3.833534 42 H 5.364645 6.107893 5.433513 6.185648 6.096198 43 H 4.897743 5.066031 4.698250 5.102187 5.374276 44 H 2.737968 1.090481 2.190019 2.810297 4.228791 45 H 3.309941 1.090374 2.180577 2.760251 4.196908 46 H 6.016413 4.218718 2.780142 2.168988 1.091969 47 H 6.795660 4.716252 3.511055 2.172041 1.092416 48 H 5.800363 4.242752 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735407 6.614061 5.702773 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717052 3.035005 2.503598 3.719811 1.400103 22 C 5.972994 4.411784 3.775535 2.453635 2.420829 23 C 6.316696 5.203015 4.267148 1.435633 2.792488 24 C 5.538191 4.939118 3.764696 2.454221 2.420797 25 C 4.155487 3.756473 2.486749 3.720701 1.399683 26 C 3.866612 6.243179 5.749879 10.263731 6.751850 27 C 4.882790 7.242289 6.557766 10.505684 7.368163 28 C 6.138540 8.535951 7.911787 11.842151 8.749801 29 C 6.585627 8.990988 8.552687 12.886081 9.541931 30 C 5.873681 8.212566 7.955526 12.698474 9.081170 31 C 4.527068 6.846630 6.598055 11.454780 7.748060 32 H 6.802809 8.005340 7.101905 8.873182 7.178173 33 H 5.698868 7.611651 7.191978 11.227959 8.045577 34 H 2.460201 4.202808 3.182935 7.075781 3.778211 35 H 2.119956 4.266537 4.328864 9.791096 5.699074 36 H 3.490068 1.079748 2.208444 6.611021 2.939617 37 H 4.822923 2.753719 2.729043 4.585019 2.160864 38 H 6.859964 5.077692 4.648960 2.674669 3.403797 39 H 6.179714 5.875573 4.633400 2.675694 3.403840 40 H 3.777651 4.022563 2.686044 4.594348 2.150580 41 H 4.905039 7.145912 6.287214 9.748829 6.910658 42 H 7.650943 10.058865 9.630634 13.905066 10.613970 43 H 6.516825 8.770545 8.654112 13.589169 9.854771 44 H 3.358758 5.097510 4.952788 9.790367 6.060770 45 H 2.576697 3.927783 3.506632 8.031632 4.421954 46 H 2.771951 4.807617 4.203920 8.591815 5.104249 47 H 2.697760 4.501679 4.416737 9.467361 5.611224 48 H 3.440290 5.716855 5.413119 10.250990 6.539242 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007733 9.045055 9.002081 7.908972 6.706093 27 C 8.682596 9.585824 9.343942 8.138462 7.062329 28 C 10.065809 10.969293 10.704898 9.479424 8.427520 29 C 10.820288 11.823441 11.686067 10.516190 9.382850 30 C 10.294253 11.397789 11.422892 10.347108 9.124376 31 C 8.937400 10.065226 10.150214 9.124861 7.869881 32 H 7.934045 8.366403 8.091720 7.344569 6.857622 33 H 9.044114 10.000945 10.060938 9.174066 8.127616 34 H 5.096717 5.982586 5.822335 4.712972 3.531783 35 H 6.793290 8.061560 8.386363 7.535072 6.162636 36 H 2.942407 4.261603 5.272023 5.280612 4.280611 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407673 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872405 3.391063 2.142752 1.083570 41 H 8.243843 9.032165 8.658311 7.400101 6.425759 42 H 11.898380 12.890439 12.725169 11.535710 10.424221 43 H 11.020693 12.176391 12.284979 11.255661 10.000233 44 H 6.998100 8.150591 8.471363 7.718921 6.494553 45 H 5.340391 6.428733 6.725353 6.024576 4.850971 46 H 6.463025 7.449950 7.320328 6.160276 4.928909 47 H 6.816726 7.973826 8.116453 7.143504 5.827422 48 H 7.844772 8.946907 8.939122 7.825571 6.543420 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393899 1.384247 32 H 5.569012 5.504477 6.286925 7.056168 7.107669 33 H 3.042098 3.525297 3.900275 3.889605 3.446302 34 H 3.197065 3.608708 4.993198 5.876813 5.635319 35 H 2.757492 4.039225 4.997817 5.054431 4.098316 36 H 7.296720 8.317399 9.605972 10.030516 9.207543 37 H 8.305234 9.120687 10.489335 11.129285 10.478954 38 H 10.016307 10.601827 11.986104 12.810047 12.338676 39 H 8.136850 8.182098 9.470289 10.599992 10.572420 40 H 5.901603 6.143133 7.486739 8.491131 8.323712 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147308 1.083163 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749632 3.988856 4.923835 4.982590 4.054676 45 H 3.461235 4.469557 5.690294 6.120794 5.429627 46 H 3.332305 3.678649 4.771956 5.477855 5.250105 47 H 4.010973 4.743623 5.668209 5.992048 5.428103 48 H 2.669216 3.205922 3.957831 4.273115 3.878586 31 32 33 34 35 31 C 0.000000 32 H 6.412122 0.000000 33 H 2.986757 4.162025 0.000000 34 H 4.435333 5.005939 4.923282 0.000000 35 H 2.822685 7.125948 4.725417 3.495773 0.000000 36 H 7.844052 8.817885 8.541734 5.242703 5.211692 37 H 9.100159 8.391439 9.217692 5.627004 6.805717 38 H 10.991589 9.111967 10.833810 7.003222 8.928575 39 H 9.426383 7.393563 9.452164 4.998797 8.072903 40 H 7.127051 6.506785 7.553156 2.756895 5.623714 41 H 3.366901 5.161812 4.103434 3.168201 4.521880 42 H 3.386795 7.816411 4.651716 6.930081 6.061909 43 H 2.135448 7.901021 3.968648 6.556968 4.570898 44 H 2.818306 5.160007 2.703239 3.631387 2.566301 45 H 4.112558 4.600468 3.799747 2.536930 3.068873 46 H 4.259888 7.383618 6.171630 2.653763 3.061275 47 H 4.434644 8.582880 6.759362 3.896680 2.513797 48 H 3.079042 7.835393 5.638525 3.748028 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.727043 2.458059 0.000000 39 H 6.291075 4.956791 4.302383 0.000000 40 H 4.746655 4.297492 4.956272 2.472722 0.000000 41 H 8.221644 8.793500 10.070471 7.341205 5.461846 42 H 11.094485 12.212373 13.881512 11.578855 9.512849 43 H 9.716347 11.121568 13.085432 11.533479 9.241231 44 H 5.987809 7.000921 8.947013 8.243634 6.076231 45 H 4.833515 5.444996 7.240934 6.599608 4.559977 46 H 5.818579 6.900631 8.477170 6.381467 4.041134 47 H 5.393726 7.007612 8.908080 7.554444 5.156252 48 H 6.714693 8.126296 9.937623 8.086883 5.700810 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471390 5.979412 4.534687 0.000000 45 H 4.538830 7.175899 6.085586 1.772361 0.000000 46 H 3.518029 6.438083 6.084761 4.762071 4.408655 47 H 4.912245 6.911915 6.008890 4.910535 4.851416 48 H 3.563481 5.174686 4.577232 4.425578 4.754902 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321114 0.0729817 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5291899938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4867359085 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000001 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3001 2530. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2443 97. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 1 cycles NFock= 1 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 -0.000000051 0.000001431 0.000001048 2 9 0.000000411 0.000001728 0.000001059 3 9 -0.000001072 -0.000000133 -0.000000546 4 8 -0.000000324 -0.000000272 -0.000000208 5 7 0.000001700 -0.000000295 0.000000413 6 7 0.000001065 -0.000000959 -0.000000756 7 7 0.000002232 -0.000000644 -0.000000162 8 7 -0.000000304 0.000000346 0.000000014 9 7 -0.000000129 -0.000002968 -0.000001904 10 6 0.000001719 -0.000001894 0.000000184 11 6 0.000000682 -0.000000879 0.000000543 12 6 0.000001041 0.000000569 0.000000481 13 6 -0.000000145 0.000000722 0.000000266 14 6 -0.000000418 0.000001114 0.000000375 15 6 -0.000001496 0.000001327 0.000000321 16 6 -0.000000155 0.000000764 0.000000619 17 6 0.000000036 0.000000859 0.000000541 18 6 -0.000000141 0.000000326 -0.000000060 19 6 -0.000000266 -0.000002422 -0.000001531 20 6 -0.000000146 -0.000000448 -0.000000275 21 6 0.000000295 -0.000000600 -0.000000134 22 6 0.000000330 -0.000001268 -0.000000652 23 6 -0.000000141 -0.000001783 -0.000001049 24 6 -0.000000621 -0.000001603 -0.000001187 25 6 -0.000000325 -0.000001075 -0.000000876 26 6 -0.000000091 0.000000626 0.000000216 27 6 -0.000000651 0.000000209 -0.000000130 28 6 -0.000001007 0.000000370 0.000000179 29 6 -0.000000533 0.000000969 0.000000232 30 6 -0.000000167 0.000001388 0.000000765 31 6 -0.000000097 0.000001198 0.000000820 32 1 0.000001991 -0.000001996 -0.000000596 33 1 0.000001572 0.000000211 0.000000513 34 1 -0.000000288 -0.000000340 -0.000000259 35 1 -0.000000231 0.000001492 0.000000905 36 1 0.000000346 0.000000945 0.000000716 37 1 0.000000686 -0.000000220 0.000000119 38 1 0.000000622 -0.000001350 -0.000000596 39 1 -0.000000872 -0.000002038 -0.000001552 40 1 -0.000000853 -0.000000873 -0.000000811 41 1 -0.000000880 -0.000000246 -0.000000468 42 1 -0.000000721 0.000001071 0.000000410 43 1 -0.000000027 0.000001911 0.000001140 44 1 0.000001152 0.000000652 0.000000870 45 1 0.000000973 0.000000220 0.000000355 46 1 -0.000001579 0.000000752 -0.000000089 47 1 -0.000001613 0.000001696 0.000000419 48 1 -0.000001508 0.000001414 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002968 RMS 0.000000965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000580 RMS 0.000000125 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= 1.46D-11 DEPred=-3.09D-12 R=-4.72D+00 Trust test=-4.72D+00 RLast= 8.23D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00142 0.00271 0.00317 0.00577 0.00912 Eigenvalues --- 0.01101 0.01260 0.01623 0.01747 0.01825 Eigenvalues --- 0.01885 0.01960 0.02055 0.02119 0.02145 Eigenvalues --- 0.02157 0.02164 0.02190 0.02203 0.02213 Eigenvalues --- 0.02220 0.02242 0.02244 0.02258 0.02264 Eigenvalues --- 0.02284 0.02314 0.02435 0.02502 0.02669 Eigenvalues --- 0.02775 0.03212 0.03979 0.04581 0.04698 Eigenvalues --- 0.04908 0.05363 0.05493 0.05630 0.06021 Eigenvalues --- 0.06204 0.06597 0.06914 0.07818 0.08346 Eigenvalues --- 0.08807 0.09368 0.10414 0.11189 0.12798 Eigenvalues --- 0.13694 0.14291 0.15033 0.15883 0.15955 Eigenvalues --- 0.16001 0.16003 0.16007 0.16013 0.16020 Eigenvalues --- 0.16052 0.16120 0.16222 0.18188 0.18292 Eigenvalues --- 0.19725 0.20904 0.21294 0.21742 0.22040 Eigenvalues --- 0.22897 0.23132 0.23771 0.23952 0.24279 Eigenvalues --- 0.24608 0.24942 0.24982 0.25117 0.25623 Eigenvalues --- 0.25722 0.26306 0.26748 0.27358 0.28958 Eigenvalues --- 0.29720 0.30280 0.30830 0.31499 0.32563 Eigenvalues --- 0.33638 0.34046 0.34420 0.34571 0.34649 Eigenvalues --- 0.34930 0.35085 0.35240 0.35393 0.35490 Eigenvalues --- 0.35521 0.35567 0.35586 0.35702 0.35800 Eigenvalues --- 0.35960 0.36323 0.36491 0.37206 0.37530 Eigenvalues --- 0.39335 0.40031 0.41219 0.42462 0.42931 Eigenvalues --- 0.44072 0.45348 0.45628 0.45894 0.46783 Eigenvalues --- 0.47076 0.47748 0.47755 0.48036 0.48609 Eigenvalues --- 0.48640 0.49244 0.50330 0.53045 0.53403 Eigenvalues --- 0.54138 0.55434 0.58136 0.59413 0.64569 Eigenvalues --- 0.67099 1.25207 1.33479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-7.55768670D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.11065 0.19174 0.41552 0.10314 0.17895 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.273336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992421 7.926267 6.674481 2 9 0 -2.012817 10.810199 2.836192 3 9 0 2.405689 9.478114 -0.005473 4 8 0 1.073160 8.394347 4.464425 5 7 0 1.118381 11.165206 5.087057 6 7 0 2.145390 10.901990 5.926404 7 7 0 2.710384 12.537580 4.470283 8 7 0 -0.510281 7.358257 6.485310 9 7 0 3.788282 4.284545 11.982184 10 6 0 3.071115 11.749472 5.517599 11 6 0 1.475769 12.135526 4.227535 12 6 0 -0.105452 10.395135 5.143031 13 6 0 -0.065144 9.168715 4.190194 14 6 0 -1.364591 8.317172 4.369816 15 6 0 -1.370800 7.101474 3.431844 16 6 0 -1.497899 7.857760 5.798256 17 6 0 -2.208671 7.236065 8.038987 18 6 0 -0.890099 7.008177 7.764561 19 6 0 2.997588 4.747232 11.271073 20 6 0 0.110570 6.431330 8.681488 21 6 0 -0.107801 6.401575 10.064137 22 6 0 0.833104 5.847187 10.916916 23 6 0 2.017931 5.319322 10.391285 24 6 0 2.251956 5.351874 9.012392 25 6 0 1.301716 5.905072 8.168326 26 6 0 0.058991 9.653599 2.748379 27 6 0 1.184429 9.329541 1.992915 28 6 0 1.307928 9.805461 0.697719 29 6 0 0.345568 10.605363 0.104154 30 6 0 -0.782870 10.935013 0.846551 31 6 0 -0.904608 10.458181 2.140364 32 1 0 4.038780 11.805474 5.995624 33 1 0 0.813996 12.512976 3.461328 34 1 0 0.913095 7.954406 5.318296 35 1 0 -2.220335 8.953365 4.133338 36 1 0 -2.757000 7.022379 8.944266 37 1 0 -1.011018 6.829455 10.485060 38 1 0 0.658660 5.829542 11.986527 39 1 0 3.171167 4.943543 8.608242 40 1 0 1.476984 5.926923 7.099248 41 1 0 1.959543 8.711331 2.425285 42 1 0 0.477172 10.960378 -0.910679 43 1 0 -1.567714 11.557579 0.433978 44 1 0 -0.945212 11.045639 4.896465 45 1 0 -0.213814 10.059729 6.174862 46 1 0 -0.489617 6.482500 3.612910 47 1 0 -2.265653 6.497504 3.598673 48 1 0 -1.362895 7.423534 2.388151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899914 0.000000 3 F 8.727520 5.419659 0.000000 4 O 4.651065 4.243906 4.788546 0.000000 5 N 5.468943 3.872573 5.517001 2.840313 0.000000 6 N 5.984284 5.181555 6.105926 3.094403 1.352232 7 N 7.657982 5.287979 5.430060 4.454988 2.190501 8 N 2.553320 5.243050 7.424751 2.768527 4.370413 9 N 9.349427 12.644607 13.137299 8.987717 10.100230 10 C 7.260974 5.823962 6.008841 4.044485 2.083243 11 C 6.608338 3.982783 5.083792 3.770230 1.344628 12 C 4.095759 3.021891 5.801194 2.419254 1.447035 13 C 4.035383 2.884653 4.878972 1.403775 2.488186 14 C 2.848529 2.997896 5.891176 2.440807 3.845892 15 C 3.718149 3.810726 5.632534 2.951387 5.044767 16 C 1.733800 4.213770 7.179611 2.945738 4.276672 17 C 1.718290 6.315209 9.541092 4.988941 5.934754 18 C 2.539867 6.324926 8.794102 4.082493 5.337032 19 C 8.192383 11.533037 12.243042 7.958350 9.108450 20 C 3.986411 7.605968 9.487558 4.750120 6.028698 21 C 4.704836 8.678032 10.824960 6.059916 6.997644 22 C 6.079101 9.900952 11.617023 6.941202 7.896199 23 C 6.761244 10.172320 11.204396 6.743592 7.944708 24 C 6.292601 9.280466 9.918235 5.597339 7.105496 25 C 4.975583 7.967312 8.988680 4.468513 6.098921 26 C 5.263941 2.374410 3.622359 2.357768 2.979376 27 C 6.429022 3.622961 2.346722 2.644869 3.598297 28 C 7.599083 4.075526 1.344141 4.029197 4.599035 29 C 7.841488 3.614965 2.350916 4.942666 5.073459 30 C 6.920942 2.342438 3.607688 4.794669 4.652917 31 C 5.597122 1.355072 4.064876 3.684052 3.643538 32 H 8.058963 6.898870 6.640538 4.772343 3.124767 33 H 6.771341 3.358737 4.874688 4.246937 2.133572 34 H 4.134379 4.783028 5.735158 0.973789 3.225655 35 H 2.847535 2.274530 6.229384 3.356968 4.116897 36 H 2.454457 7.225646 10.619878 6.051562 6.860004 37 H 4.432772 8.680731 11.346389 6.560543 7.243722 38 H 6.778236 10.755109 12.655918 7.958144 8.734033 39 H 7.115188 9.726659 9.764444 5.786268 7.437860 40 H 4.914610 7.361979 7.996906 3.632292 5.622910 41 H 6.572209 4.511510 2.587583 2.245939 3.716730 42 H 8.875729 4.501293 2.595320 5.985939 6.035391 43 H 7.359355 2.554863 4.506132 5.764092 5.387041 44 H 4.133146 2.332367 6.141227 3.360036 2.075822 45 H 3.538635 3.866049 6.737701 2.712083 2.044540 46 H 4.209716 4.653215 5.518080 2.611994 5.165898 47 H 3.468450 4.386872 6.610246 3.936396 5.954361 48 H 4.613104 3.477447 4.914566 3.344811 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463519 6.423270 0.000000 9 N 9.119328 11.211740 7.625023 0.000000 10 C 1.319968 1.359453 5.748532 9.901026 0.000000 11 C 2.203669 1.320927 5.644842 11.274759 2.087685 12 C 2.436568 3.601610 3.344881 9.963658 3.473486 13 C 3.302290 4.373929 2.956934 9.970913 4.272988 14 C 4.628630 5.867484 2.474809 10.038044 5.724821 15 C 5.747203 6.876458 3.182779 10.375911 6.759058 16 C 4.749453 6.432252 1.302665 8.885524 6.008334 17 C 6.071232 8.064664 2.305076 7.760394 7.389477 18 C 5.268281 7.374961 1.379602 6.862490 6.574187 19 C 8.195900 10.345181 6.482756 1.159722 9.063070 20 C 5.631854 7.859998 2.463300 5.387842 6.859858 21 C 6.515476 8.768348 3.726289 4.831168 7.705615 22 C 7.223457 9.478640 4.871051 3.508522 8.306520 23 C 7.149657 9.361678 5.079936 2.595355 8.136882 24 C 6.351257 8.513242 4.247549 3.509865 7.335793 25 C 5.541406 7.723343 2.868383 4.832663 6.656886 26 C 4.001422 4.279274 4.422365 11.313598 4.597190 27 C 4.343774 4.330982 5.190339 11.489888 4.673226 28 C 5.407667 4.864524 6.541475 12.805148 5.488100 29 C 6.101306 5.328123 7.210778 13.888579 6.167899 30 C 5.863506 5.282279 6.683045 13.752326 6.110256 31 C 4.881961 4.777090 5.351969 12.529901 5.373967 32 H 2.099048 2.151112 6.380555 9.615925 1.080750 33 H 3.231792 2.148228 6.121217 12.213043 3.147344 34 H 3.252168 4.995484 1.934764 8.132772 4.370274 35 H 5.106053 6.105090 3.316689 10.931868 6.142787 36 H 6.942067 8.962492 3.347690 7.717862 8.249508 37 H 6.879665 9.088953 4.065509 5.634823 8.096051 38 H 8.041467 10.281113 5.828103 3.490210 9.094644 39 H 6.614194 8.660509 4.887816 3.492649 7.475476 40 H 5.154960 7.220354 2.524848 5.646465 6.240588 41 H 4.134169 4.402948 4.941117 10.689950 4.475298 42 H 7.037901 6.035690 8.285589 14.891478 6.976673 43 H 6.662108 5.962741 7.441175 14.660995 6.884676 44 H 3.260863 3.971260 4.038611 10.877765 4.124569 45 H 2.517335 4.194791 2.735364 9.115619 3.752064 46 H 5.641578 6.902108 3.003008 9.652780 6.636840 47 H 6.653955 7.874209 3.486388 10.574997 7.729588 48 H 6.076755 6.861512 4.185442 11.332844 6.940290 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343318 1.553586 0.000000 14 C 4.761063 2.549750 1.563954 0.000000 15 C 5.837616 3.921412 2.559945 1.535497 0.000000 16 C 5.441428 2.967574 2.521359 1.506410 2.487575 17 C 7.218516 4.773868 4.810722 3.917152 4.684646 18 C 6.663151 4.354259 4.257296 3.669183 4.360300 19 C 10.320574 8.892726 8.892057 8.910692 9.277865 20 C 7.364735 5.317809 5.262687 4.931837 5.495663 21 C 8.333775 6.337650 6.493233 6.137941 6.787660 22 C 9.203479 7.409619 7.555671 7.334521 7.902956 23 C 9.205780 7.603736 7.590162 7.529054 7.943134 24 C 8.337581 6.779662 6.571972 6.589835 6.879533 25 C 7.374190 5.594032 5.324021 5.230306 5.568481 26 C 3.217938 2.512226 1.526222 2.538047 3.004126 27 C 3.598883 3.566864 2.532851 3.629333 3.682934 28 C 4.232845 4.701719 3.806331 4.779295 4.686424 29 C 4.541038 5.063388 4.350674 5.133842 5.128029 30 C 4.239544 4.382933 3.849012 4.427741 4.661055 31 C 3.582732 3.107835 2.563050 3.125054 3.626671 32 H 3.131149 4.459891 5.201371 6.633847 7.613418 33 H 1.080503 2.856354 3.533866 4.814183 5.835971 34 H 4.357537 2.650531 1.924607 2.493806 3.082591 35 H 4.878136 2.751529 2.166670 1.092228 2.154833 36 H 8.142982 5.731978 5.869757 4.953876 5.684593 37 H 8.572929 6.486246 6.781751 6.303532 7.067622 38 H 10.031703 8.262079 8.512154 8.264148 8.883643 39 H 8.590086 7.243188 6.917003 7.065319 7.216732 40 H 6.840576 5.127944 4.620602 4.608431 4.789498 41 H 3.899647 3.805987 2.724602 3.871231 3.833534 42 H 5.364645 6.107893 5.433514 6.185649 6.096200 43 H 4.897744 5.066031 4.698250 5.102188 5.374277 44 H 2.737968 1.090480 2.190019 2.810297 4.228792 45 H 3.309941 1.090374 2.180577 2.760251 4.196908 46 H 6.016412 4.218717 2.780142 2.168988 1.091969 47 H 6.795661 4.716253 3.511055 2.172042 1.092416 48 H 5.800364 4.242752 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735407 6.614061 5.702772 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717052 3.035005 2.503598 3.719811 1.400103 22 C 5.972993 4.411785 3.775535 2.453635 2.420829 23 C 6.316695 5.203015 4.267148 1.435633 2.792488 24 C 5.538190 4.939118 3.764696 2.454221 2.420797 25 C 4.155486 3.756473 2.486749 3.720701 1.399683 26 C 3.866612 6.243180 5.749879 10.263728 6.751849 27 C 4.882790 7.242290 6.557766 10.505680 7.368162 28 C 6.138540 8.535952 7.911787 11.842147 8.749800 29 C 6.585627 8.990989 8.552687 12.886078 9.541931 30 C 5.873681 8.212567 7.955526 12.698471 9.081169 31 C 4.527069 6.846632 6.598055 11.454777 7.748059 32 H 6.802809 8.005340 7.101904 8.873174 7.178169 33 H 5.698870 7.611653 7.191978 11.227955 8.045576 34 H 2.460201 4.202808 3.182934 7.075778 3.778210 35 H 2.119956 4.266538 4.328864 9.791095 5.699074 36 H 3.490068 1.079748 2.208444 6.611022 2.939617 37 H 4.822924 2.753720 2.729043 4.585019 2.160864 38 H 6.859965 5.077693 4.648960 2.674669 3.403797 39 H 6.179713 5.875574 4.633400 2.675694 3.403840 40 H 3.777650 4.022563 2.686044 4.594348 2.150580 41 H 4.905040 7.145912 6.287214 9.748825 6.910657 42 H 7.650944 10.058866 9.630634 13.905063 10.613969 43 H 6.516825 8.770546 8.654113 13.589167 9.854770 44 H 3.358759 5.097512 4.952788 9.790365 6.060770 45 H 2.576698 3.927785 3.506632 8.031631 4.421954 46 H 2.771950 4.807615 4.203918 8.591811 5.104246 47 H 2.697760 4.501678 4.416736 9.467359 5.611223 48 H 3.440290 5.716855 5.413118 10.250986 6.539240 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007733 9.045054 9.002078 7.908969 6.706090 27 C 8.682595 9.585823 9.343939 8.138459 7.062326 28 C 10.065809 10.969292 10.704895 9.479421 8.427517 29 C 10.820288 11.823440 11.686064 10.516186 9.382847 30 C 10.294254 11.397789 11.422890 10.347105 9.124374 31 C 8.937400 10.065225 10.150212 9.124858 7.869879 32 H 7.934043 8.366400 8.091714 7.344561 6.857615 33 H 9.044114 10.000944 10.060935 9.174062 8.127613 34 H 5.096716 5.982584 5.822332 4.712968 3.531780 35 H 6.793291 8.061560 8.386362 7.535071 6.162634 36 H 2.942407 4.261604 5.272023 5.280613 4.280612 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243842 9.032163 8.658307 7.400097 6.425756 42 H 11.898380 12.890438 12.725166 11.535706 10.424218 43 H 11.020693 12.176390 12.284977 11.255658 10.000230 44 H 6.998101 8.150591 8.471362 7.718919 6.494551 45 H 5.340391 6.428733 6.725352 6.024574 4.850969 46 H 6.463022 7.449947 7.320324 6.160271 4.928905 47 H 6.816725 7.973824 8.116451 7.143502 5.827420 48 H 7.844770 8.946905 8.939119 7.825567 6.543417 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384247 32 H 5.569011 5.504475 6.286923 7.056167 7.107669 33 H 3.042099 3.525297 3.900275 3.889605 3.446303 34 H 3.197065 3.608708 4.993198 5.876813 5.635319 35 H 2.757493 4.039226 4.997818 5.054432 4.098317 36 H 7.296721 8.317400 9.605973 10.030518 9.207545 37 H 8.305235 9.120687 10.489335 11.129286 10.478955 38 H 10.016307 10.601826 11.986103 12.810046 12.338675 39 H 8.136846 8.182093 9.470284 10.599987 10.572415 40 H 5.901600 6.143129 7.486735 8.491127 8.323709 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749631 3.988855 4.923834 4.982589 4.054675 45 H 3.461236 4.469557 5.690294 6.120794 5.429627 46 H 3.332305 3.678649 4.771958 5.477856 5.250107 47 H 4.010973 4.743624 5.668209 5.992049 5.428104 48 H 2.669216 3.205922 3.957832 4.273117 3.878588 31 32 33 34 35 31 C 0.000000 32 H 6.412122 0.000000 33 H 2.986759 4.162024 0.000000 34 H 4.435334 5.005937 4.923282 0.000000 35 H 2.822686 7.125949 4.725419 3.495773 0.000000 36 H 7.844053 8.817886 8.541737 5.242702 5.211693 37 H 9.100160 8.391439 9.217694 5.627004 6.805718 38 H 10.991589 9.111964 10.833810 7.003220 8.928575 39 H 9.426379 7.393552 9.452158 4.998793 8.072901 40 H 7.127048 6.506777 7.553152 2.756891 5.623712 41 H 3.366901 5.161808 4.103433 3.168201 4.521880 42 H 3.386795 7.816410 4.651716 6.930081 6.061910 43 H 2.135448 7.901021 3.968649 6.556968 4.570898 44 H 2.818306 5.160007 2.703240 3.631387 2.566303 45 H 4.112558 4.600468 3.799747 2.536930 3.068874 46 H 4.259889 7.383614 6.171631 2.653761 3.061275 47 H 4.434644 8.582878 6.759364 3.896679 2.513797 48 H 3.079043 7.835391 5.638527 3.748027 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336604 0.000000 38 H 4.727044 2.458059 0.000000 39 H 6.291076 4.956791 4.302383 0.000000 40 H 4.746655 4.297492 4.956272 2.472722 0.000000 41 H 8.221645 8.793500 10.070469 7.341200 5.461842 42 H 11.094487 12.212374 13.881511 11.578850 9.512845 43 H 9.716349 11.121569 13.085433 11.533475 9.241228 44 H 5.987812 7.000924 8.947014 8.243631 6.076228 45 H 4.833517 5.444998 7.240935 6.599605 4.559975 46 H 5.818578 6.900628 8.477167 6.381463 4.041131 47 H 5.393726 7.007611 8.908079 7.554442 5.156251 48 H 6.714693 8.126296 9.937622 8.086879 5.700807 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471389 5.979411 4.534686 0.000000 45 H 4.538830 7.175899 6.085586 1.772361 0.000000 46 H 3.518029 6.438085 6.084762 4.762071 4.408654 47 H 4.912245 6.911917 6.008891 4.910536 4.851416 48 H 3.563481 5.174688 4.577234 4.425579 4.754902 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321113 0.0729817 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5293075962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4868535081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1110 588. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2405 73. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 2 cycles NFock= 2 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 0.000000043 0.000001573 0.000000954 2 9 0.000000357 0.000001671 0.000001142 3 9 -0.000001206 -0.000000106 -0.000000497 4 8 -0.000000382 -0.000000180 -0.000000309 5 7 0.000001256 -0.000000276 0.000000277 6 7 0.000001357 -0.000000999 -0.000000291 7 7 0.000001774 -0.000000880 0.000000027 8 7 -0.000000289 0.000000218 0.000000047 9 7 -0.000000237 -0.000003080 -0.000001738 10 6 0.000001777 -0.000001506 -0.000000142 11 6 0.000001404 -0.000000643 0.000000197 12 6 0.000000968 0.000000355 0.000000482 13 6 -0.000000073 0.000000444 0.000000215 14 6 -0.000000470 0.000001089 0.000000468 15 6 -0.000001385 0.000001240 0.000000288 16 6 -0.000000247 0.000000832 0.000000468 17 6 0.000000147 0.000000880 0.000000520 18 6 -0.000000041 0.000000230 0.000000092 19 6 -0.000000158 -0.000002371 -0.000001633 20 6 -0.000000084 -0.000000440 -0.000000313 21 6 0.000000349 -0.000000539 -0.000000294 22 6 0.000000347 -0.000001224 -0.000000616 23 6 -0.000000122 -0.000001776 -0.000001076 24 6 -0.000000567 -0.000001709 -0.000001164 25 6 -0.000000557 -0.000001018 -0.000000781 26 6 -0.000000226 0.000000663 0.000000308 27 6 -0.000000677 0.000000203 -0.000000110 28 6 -0.000000810 0.000000365 -0.000000052 29 6 -0.000000610 0.000000929 0.000000380 30 6 -0.000000196 0.000001416 0.000000760 31 6 0.000000032 0.000001319 0.000000789 32 1 0.000001903 -0.000002008 -0.000000546 33 1 0.000001475 0.000000108 0.000000586 34 1 -0.000000287 -0.000000325 -0.000000246 35 1 -0.000000177 0.000001556 0.000000894 36 1 0.000000295 0.000000993 0.000000714 37 1 0.000000690 -0.000000181 0.000000106 38 1 0.000000631 -0.000001334 -0.000000600 39 1 -0.000000920 -0.000002080 -0.000001525 40 1 -0.000000864 -0.000000912 -0.000000822 41 1 -0.000000842 -0.000000319 -0.000000471 42 1 -0.000000719 0.000001065 0.000000385 43 1 0.000000013 0.000001894 0.000001147 44 1 0.000001149 0.000000751 0.000000872 45 1 0.000001014 0.000000168 0.000000442 46 1 -0.000001648 0.000000760 -0.000000135 47 1 -0.000001640 0.000001712 0.000000454 48 1 -0.000001546 0.000001475 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003080 RMS 0.000000956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000089 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= -2.17D-10 DEPred=-4.27D-12 R= 5.08D+01 Trust test= 5.08D+01 RLast= 6.50D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00243 0.00319 0.00567 0.00619 0.00869 Eigenvalues --- 0.01162 0.01410 0.01655 0.01808 0.01865 Eigenvalues --- 0.01899 0.01982 0.02043 0.02057 0.02127 Eigenvalues --- 0.02148 0.02159 0.02176 0.02195 0.02210 Eigenvalues --- 0.02215 0.02224 0.02243 0.02246 0.02264 Eigenvalues --- 0.02273 0.02299 0.02440 0.02493 0.02634 Eigenvalues --- 0.03153 0.03295 0.04000 0.04510 0.04628 Eigenvalues --- 0.04949 0.05428 0.05546 0.05632 0.06025 Eigenvalues --- 0.06088 0.06445 0.06888 0.07732 0.08325 Eigenvalues --- 0.09077 0.09130 0.10149 0.11950 0.12478 Eigenvalues --- 0.13491 0.14159 0.14656 0.15802 0.15929 Eigenvalues --- 0.15992 0.16002 0.16007 0.16012 0.16019 Eigenvalues --- 0.16038 0.16117 0.16183 0.17905 0.18701 Eigenvalues --- 0.19624 0.21451 0.21803 0.21980 0.22523 Eigenvalues --- 0.22863 0.23092 0.23813 0.24055 0.24255 Eigenvalues --- 0.24602 0.24913 0.24980 0.25007 0.25455 Eigenvalues --- 0.25690 0.26639 0.26865 0.27208 0.29375 Eigenvalues --- 0.29488 0.30010 0.30369 0.32537 0.33112 Eigenvalues --- 0.33638 0.34386 0.34531 0.34568 0.34698 Eigenvalues --- 0.35035 0.35090 0.35432 0.35465 0.35519 Eigenvalues --- 0.35552 0.35603 0.35619 0.35777 0.35897 Eigenvalues --- 0.35973 0.36513 0.36880 0.38094 0.39088 Eigenvalues --- 0.40119 0.40773 0.42423 0.42717 0.44229 Eigenvalues --- 0.44887 0.45767 0.46006 0.46727 0.47062 Eigenvalues --- 0.47267 0.47704 0.47920 0.48080 0.48636 Eigenvalues --- 0.49041 0.49494 0.52772 0.53181 0.54244 Eigenvalues --- 0.54846 0.56899 0.59316 0.61399 0.64994 Eigenvalues --- 0.71445 1.21735 1.29699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-3.07134103D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.12238 0.11008 0.14036 0.43832 0.18886 Iteration 1 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 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-3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.859863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992421 7.926267 6.674481 2 9 0 -2.012816 10.810200 2.836193 3 9 0 2.405688 9.478111 -0.005474 4 8 0 1.073162 8.394347 4.464425 5 7 0 1.118381 11.165208 5.087057 6 7 0 2.145391 10.901991 5.926402 7 7 0 2.710382 12.537584 4.470282 8 7 0 -0.510280 7.358257 6.485310 9 7 0 3.788279 4.284541 11.982185 10 6 0 3.071115 11.749475 5.517597 11 6 0 1.475767 12.135528 4.227536 12 6 0 -0.105451 10.395135 5.143032 13 6 0 -0.065143 9.168715 4.190195 14 6 0 -1.364590 8.317172 4.369816 15 6 0 -1.370799 7.101474 3.431844 16 6 0 -1.497898 7.857760 5.798256 17 6 0 -2.208670 7.236066 8.038987 18 6 0 -0.890098 7.008177 7.764561 19 6 0 2.997586 4.747229 11.271074 20 6 0 0.110571 6.431330 8.681488 21 6 0 -0.107801 6.401576 10.064137 22 6 0 0.833103 5.847187 10.916916 23 6 0 2.017930 5.319320 10.391286 24 6 0 2.251956 5.351873 9.012393 25 6 0 1.301717 5.905071 8.168326 26 6 0 0.058992 9.653599 2.748379 27 6 0 1.184429 9.329540 1.992915 28 6 0 1.307927 9.805459 0.697719 29 6 0 0.345568 10.605362 0.104154 30 6 0 -0.782870 10.935013 0.846551 31 6 0 -0.904607 10.458181 2.140365 32 1 0 4.038780 11.805478 5.995621 33 1 0 0.813992 12.512979 3.461330 34 1 0 0.913097 7.954405 5.318295 35 1 0 -2.220334 8.953365 4.133339 36 1 0 -2.756999 7.022379 8.944266 37 1 0 -1.011018 6.829456 10.485059 38 1 0 0.658659 5.829541 11.986527 39 1 0 3.171167 4.943541 8.608243 40 1 0 1.476985 5.926922 7.099248 41 1 0 1.959542 8.711330 2.425285 42 1 0 0.477171 10.960376 -0.910680 43 1 0 -1.567714 11.557578 0.433978 44 1 0 -0.945212 11.045639 4.896466 45 1 0 -0.213812 10.059729 6.174863 46 1 0 -0.489617 6.482500 3.612909 47 1 0 -2.265653 6.497505 3.598673 48 1 0 -1.362895 7.423535 2.388151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899914 0.000000 3 F 8.727519 5.419659 0.000000 4 O 4.651065 4.243906 4.788545 0.000000 5 N 5.468943 3.872572 5.517003 2.840314 0.000000 6 N 5.984285 5.181554 6.105926 3.094403 1.352232 7 N 7.657982 5.287977 5.430064 4.454990 2.190501 8 N 2.553320 5.243051 7.424751 2.768528 4.370414 9 N 9.349427 12.644608 13.137302 8.987719 10.100234 10 C 7.260976 5.823961 6.008843 4.044487 2.083243 11 C 6.608338 3.982781 5.083796 3.770232 1.344628 12 C 4.095759 3.021891 5.801195 2.419254 1.447035 13 C 4.035382 2.884653 4.878972 1.403776 2.488187 14 C 2.848529 2.997897 5.891175 2.440808 3.845892 15 C 3.718149 3.810726 5.632532 2.951388 5.044767 16 C 1.733800 4.213770 7.179610 2.945739 4.276672 17 C 1.718290 6.315209 9.541091 4.988941 5.934755 18 C 2.539867 6.324926 8.794102 4.082494 5.337033 19 C 8.192383 11.533038 12.243044 7.958351 9.108454 20 C 3.986411 7.605968 9.487558 4.750120 6.028699 21 C 4.704836 8.678031 10.824960 6.059916 6.997645 22 C 6.079100 9.900951 11.617023 6.941203 7.896200 23 C 6.761244 10.172320 11.204397 6.743594 7.944711 24 C 6.292601 9.280467 9.918236 5.597340 7.105499 25 C 4.975583 7.967312 8.988680 4.468514 6.098923 26 C 5.263941 2.374410 3.622359 2.357768 2.979376 27 C 6.429021 3.622961 2.346722 2.644868 3.598299 28 C 7.599082 4.075526 1.344141 4.029197 4.599036 29 C 7.841487 3.614965 2.350916 4.942666 5.073460 30 C 6.920942 2.342438 3.607688 4.794669 4.652917 31 C 5.597121 1.355072 4.064876 3.684052 3.643537 32 H 8.058965 6.898868 6.640540 4.772344 3.124767 33 H 6.771340 3.358734 4.874695 4.246940 2.133571 34 H 4.134380 4.783028 5.735157 0.973789 3.225657 35 H 2.847534 2.274530 6.229383 3.356968 4.116897 36 H 2.454457 7.225646 10.619877 6.051562 6.860004 37 H 4.432771 8.680730 11.346389 6.560543 7.243722 38 H 6.778235 10.755109 12.655918 7.958145 8.734035 39 H 7.115188 9.726660 9.764446 5.786269 7.437863 40 H 4.914610 7.361980 7.996906 3.632293 5.622912 41 H 6.572209 4.511511 2.587583 2.245939 3.716732 42 H 8.875728 4.501293 2.595320 5.985938 6.035392 43 H 7.359354 2.554863 4.506132 5.764092 5.387040 44 H 4.133144 2.332367 6.141228 3.360036 2.075822 45 H 3.538636 3.866049 6.737701 2.712084 2.044540 46 H 4.209716 4.653215 5.518077 2.611994 5.165899 47 H 3.468451 4.386872 6.610243 3.936396 5.954362 48 H 4.613104 3.477447 4.914564 3.344811 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463521 6.423272 0.000000 9 N 9.119333 11.211747 7.625023 0.000000 10 C 1.319968 1.359453 5.748535 9.901033 0.000000 11 C 2.203669 1.320927 5.644843 11.274764 2.087685 12 C 2.436568 3.601610 3.344881 9.963660 3.473486 13 C 3.302290 4.373930 2.956934 9.970914 4.272989 14 C 4.628630 5.867484 2.474809 10.038045 5.724822 15 C 5.747203 6.876459 3.182779 10.375912 6.759059 16 C 4.749455 6.432253 1.302665 8.885524 6.008335 17 C 6.071233 8.064665 2.305076 7.760393 7.389479 18 C 5.268284 7.374962 1.379602 6.862490 6.574189 19 C 8.195905 10.345187 6.482756 1.159722 9.063076 20 C 5.631857 7.860001 2.463300 5.387842 6.859861 21 C 6.515479 8.768350 3.726289 4.831168 7.705619 22 C 7.223460 9.478643 4.871051 3.508522 8.306524 23 C 7.149661 9.361683 5.079936 2.595355 8.136887 24 C 6.351261 8.513247 4.247549 3.509865 7.335798 25 C 5.541410 7.723347 2.868384 4.832663 6.656891 26 C 4.001421 4.279274 4.422365 11.313600 4.597189 27 C 4.343773 4.330984 5.190338 11.489890 4.673227 28 C 5.407666 4.864527 6.541474 12.805150 5.488101 29 C 6.101305 5.328124 7.210778 13.888581 6.167898 30 C 5.863504 5.282279 6.683045 13.752328 6.110255 31 C 4.881960 4.777089 5.351969 12.529902 5.373965 32 H 2.099048 2.151112 6.380558 9.615934 1.080750 33 H 3.231792 2.148228 6.121218 12.213048 3.147344 34 H 3.252169 4.995487 1.934765 8.132774 4.370277 35 H 5.106053 6.105089 3.316689 10.931868 6.142787 36 H 6.942069 8.962492 3.347690 7.717861 8.249510 37 H 6.879667 9.088954 4.065509 5.634823 8.096053 38 H 8.041470 10.281116 5.828103 3.490210 9.094648 39 H 6.614198 8.660515 4.887816 3.492649 7.475482 40 H 5.154963 7.220359 2.524848 5.646465 6.240592 41 H 4.134169 4.402953 4.941116 10.689952 4.475300 42 H 7.037901 6.035691 8.285589 14.891480 6.976673 43 H 6.662106 5.962740 7.441175 14.660997 6.884674 44 H 3.260863 3.971259 4.038611 10.877766 4.124569 45 H 2.517336 4.194791 2.735365 9.115620 3.752064 46 H 5.641579 6.902110 3.003009 9.652782 6.636842 47 H 6.653956 7.874210 3.486388 10.574998 7.729589 48 H 6.076755 6.861512 4.185442 11.332845 6.940290 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 C 3.343319 1.553586 0.000000 14 C 4.761063 2.549750 1.563954 0.000000 15 C 5.837617 3.921412 2.559945 1.535497 0.000000 16 C 5.441429 2.967575 2.521359 1.506410 2.487575 17 C 7.218516 4.773867 4.810722 3.917152 4.684646 18 C 6.663152 4.354259 4.257296 3.669183 4.360300 19 C 10.320578 8.892727 8.892058 8.910692 9.277866 20 C 7.364736 5.317809 5.262687 4.931837 5.495663 21 C 8.333776 6.337649 6.493233 6.137941 6.787660 22 C 9.203481 7.409619 7.555672 7.334521 7.902957 23 C 9.205783 7.603737 7.590162 7.529054 7.943135 24 C 8.337584 6.779662 6.571973 6.589835 6.879534 25 C 7.374193 5.594033 5.324022 5.230306 5.568482 26 C 3.217939 2.512226 1.526222 2.538047 3.004125 27 C 3.598886 3.566864 2.532851 3.629332 3.682932 28 C 4.232848 4.701719 3.806331 4.779294 4.686422 29 C 4.541040 5.063389 4.350674 5.133842 5.128028 30 C 4.239544 4.382934 3.849012 4.427740 4.661053 31 C 3.582731 3.107835 2.563050 3.125054 3.626670 32 H 3.131149 4.459891 5.201372 6.633848 7.613420 33 H 1.080503 2.856354 3.533868 4.814183 5.835972 34 H 4.357539 2.650532 1.924607 2.493807 3.082592 35 H 4.878135 2.751529 2.166670 1.092228 2.154833 36 H 8.142982 5.731978 5.869756 4.953875 5.684593 37 H 8.572929 6.486245 6.781750 6.303532 7.067622 38 H 10.031704 8.262079 8.512154 8.264148 8.883644 39 H 8.590090 7.243189 6.917004 7.065319 7.216733 40 H 6.840579 5.127945 4.620603 4.608432 4.789499 41 H 3.899651 3.805988 2.724602 3.871230 3.833533 42 H 5.364647 6.107894 5.433514 6.185648 6.096198 43 H 4.897743 5.066031 4.698250 5.102187 5.374276 44 H 2.737968 1.090480 2.190019 2.810297 4.228791 45 H 3.309940 1.090374 2.180577 2.760252 4.196909 46 H 6.016413 4.218717 2.780142 2.168988 1.091969 47 H 6.795661 4.716253 3.511055 2.172042 1.092416 48 H 5.800364 4.242752 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735407 6.614060 5.702772 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717052 3.035005 2.503598 3.719811 1.400103 22 C 5.972993 4.411784 3.775535 2.453635 2.420829 23 C 6.316695 5.203015 4.267147 1.435633 2.792488 24 C 5.538190 4.939118 3.764696 2.454221 2.420797 25 C 4.155486 3.756473 2.486749 3.720701 1.399683 26 C 3.866612 6.243180 5.749879 10.263729 6.751849 27 C 4.882790 7.242289 6.557766 10.505682 7.368162 28 C 6.138540 8.535951 7.911786 11.842149 8.749799 29 C 6.585627 8.990988 8.552687 12.886079 9.541930 30 C 5.873681 8.212567 7.955526 12.698472 9.081169 31 C 4.527069 6.846631 6.598055 11.454778 7.748059 32 H 6.802811 8.005342 7.101907 8.873182 7.178174 33 H 5.698870 7.611652 7.191979 11.227958 8.045577 34 H 2.460202 4.202809 3.182935 7.075779 3.778210 35 H 2.119956 4.266538 4.328863 9.791095 5.699074 36 H 3.490068 1.079748 2.208444 6.611021 2.939617 37 H 4.822923 2.753719 2.729043 4.585019 2.160864 38 H 6.859964 5.077692 4.648960 2.674669 3.403797 39 H 6.179714 5.875573 4.633400 2.675694 3.403840 40 H 3.777650 4.022563 2.686044 4.594348 2.150580 41 H 4.905039 7.145911 6.287213 9.748826 6.910657 42 H 7.650944 10.058865 9.630633 13.905064 10.613969 43 H 6.516825 8.770545 8.654112 13.589168 9.854770 44 H 3.358758 5.097511 4.952787 9.790365 6.060769 45 H 2.576699 3.927785 3.506632 8.031632 4.421954 46 H 2.771951 4.807616 4.203919 8.591812 5.104247 47 H 2.697760 4.501679 4.416736 9.467359 5.611223 48 H 3.440290 5.716855 5.413118 10.250987 6.539241 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007733 9.045055 9.002079 7.908970 6.706091 27 C 8.682595 9.585823 9.343940 8.138459 7.062326 28 C 10.065808 10.969292 10.704895 9.479421 8.427517 29 C 10.820288 11.823440 11.686065 10.516187 9.382848 30 C 10.294253 11.397789 11.422891 10.347106 9.124374 31 C 8.937400 10.065225 10.150212 9.124859 7.869879 32 H 7.934048 8.366405 8.091720 7.344567 6.857621 33 H 9.044114 10.000945 10.060938 9.174065 8.127615 34 H 5.096717 5.982585 5.822333 4.712969 3.531780 35 H 6.793290 8.061559 8.386362 7.535071 6.162634 36 H 2.942406 4.261603 5.272022 5.280612 4.280611 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243842 9.032163 8.658308 7.400098 6.425756 42 H 11.898380 12.890438 12.725167 11.535707 10.424218 43 H 11.020693 12.176390 12.284978 11.255659 10.000231 44 H 6.998100 8.150590 8.471362 7.718919 6.494551 45 H 5.340391 6.428733 6.725353 6.024575 4.850970 46 H 6.463023 7.449948 7.320325 6.160273 4.928907 47 H 6.816726 7.973825 8.116451 7.143502 5.827421 48 H 7.844770 8.946905 8.939120 7.825568 6.543418 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384248 32 H 5.569011 5.504475 6.286923 7.056167 7.107668 33 H 3.042101 3.525301 3.900280 3.889609 3.446304 34 H 3.197065 3.608708 4.993198 5.876813 5.635319 35 H 2.757493 4.039225 4.997818 5.054432 4.098317 36 H 7.296721 8.317399 9.605972 10.030517 9.207544 37 H 8.305235 9.120687 10.489334 11.129285 10.478954 38 H 10.016307 10.601826 11.986103 12.810046 12.338676 39 H 8.136847 8.182095 9.470285 10.599988 10.572417 40 H 5.901600 6.143130 7.486736 8.491128 8.323709 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409950 3.868945 3.377690 2.162440 1.083413 44 H 2.749632 3.988856 4.923836 4.982591 4.054676 45 H 3.461236 4.469557 5.690294 6.120795 5.429627 46 H 3.332304 3.678648 4.771955 5.477854 5.250105 47 H 4.010973 4.743622 5.668207 5.992047 5.428103 48 H 2.669216 3.205921 3.957829 4.273114 3.878587 31 32 33 34 35 31 C 0.000000 32 H 6.412121 0.000000 33 H 2.986759 4.162025 0.000000 34 H 4.435334 5.005939 4.923285 0.000000 35 H 2.822686 7.125949 4.725418 3.495774 0.000000 36 H 7.844053 8.817888 8.541735 5.242703 5.211692 37 H 9.100159 8.391442 9.217693 5.627004 6.805717 38 H 10.991589 9.111970 10.833810 7.003221 8.928575 39 H 9.426380 7.393559 9.452162 4.998794 8.072901 40 H 7.127048 6.506781 7.553155 2.756891 5.623713 41 H 3.366901 5.161810 4.103439 3.168200 4.521880 42 H 3.386795 7.816409 4.651720 6.930081 6.061909 43 H 2.135448 7.901020 3.968649 6.556968 4.570898 44 H 2.818306 5.160007 2.703239 3.631388 2.566302 45 H 4.112558 4.600468 3.799747 2.536931 3.068874 46 H 4.259888 7.383616 6.171632 2.653762 3.061275 47 H 4.434644 8.582879 6.759364 3.896679 2.513797 48 H 3.079043 7.835391 5.638527 3.748027 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.727043 2.458059 0.000000 39 H 6.291075 4.956791 4.302383 0.000000 40 H 4.746655 4.297492 4.956272 2.472722 0.000000 41 H 8.221644 8.793500 10.070470 7.341201 5.461842 42 H 11.094486 12.212374 13.881511 11.578851 9.512846 43 H 9.716349 11.121569 13.085432 11.533477 9.241229 44 H 5.987811 7.000922 8.947013 8.243631 6.076228 45 H 4.833517 5.444997 7.240935 6.599606 4.559975 46 H 5.818578 6.900629 8.477168 6.381464 4.041132 47 H 5.393726 7.007611 8.908079 7.554442 5.156251 48 H 6.714693 8.126295 9.937622 8.086880 5.700808 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471390 5.979413 4.534687 0.000000 45 H 4.538830 7.175899 6.085586 1.772361 0.000000 46 H 3.518027 6.438083 6.084761 4.762071 4.408655 47 H 4.912243 6.911914 6.008890 4.910535 4.851417 48 H 3.563479 5.174685 4.577232 4.425578 4.754902 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321113 0.0729817 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5291881423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4867340572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000001 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3670 3669. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 1 cycles NFock= 1 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 0.000000156 0.000001513 0.000000887 2 9 0.000000375 0.000001689 0.000001145 3 9 -0.000001200 -0.000000018 -0.000000425 4 8 -0.000000397 -0.000000222 -0.000000200 5 7 0.000001089 -0.000000383 0.000000169 6 7 0.000001439 -0.000000988 0.000000291 7 7 0.000001732 -0.000001404 0.000000118 8 7 -0.000000276 0.000000258 0.000000029 9 7 -0.000000101 -0.000002862 -0.000001915 10 6 0.000001666 -0.000001246 -0.000000515 11 6 0.000001979 -0.000000128 0.000000060 12 6 0.000000650 0.000000184 0.000000469 13 6 -0.000000007 0.000000400 0.000000193 14 6 -0.000000448 0.000001080 0.000000557 15 6 -0.000001361 0.000001298 0.000000279 16 6 -0.000000338 0.000001012 0.000000362 17 6 0.000000090 0.000000852 0.000000569 18 6 -0.000000107 0.000000197 0.000000211 19 6 -0.000000229 -0.000002524 -0.000001460 20 6 -0.000000059 -0.000000487 -0.000000291 21 6 0.000000318 -0.000000617 -0.000000228 22 6 0.000000338 -0.000001247 -0.000000672 23 6 -0.000000137 -0.000001780 -0.000001106 24 6 -0.000000547 -0.000001658 -0.000001113 25 6 -0.000000560 -0.000001023 -0.000000784 26 6 -0.000000355 0.000000590 0.000000295 27 6 -0.000000630 0.000000183 -0.000000106 28 6 -0.000000761 0.000000327 -0.000000143 29 6 -0.000000597 0.000001003 0.000000382 30 6 -0.000000176 0.000001401 0.000000836 31 6 -0.000000041 0.000001235 0.000000659 32 1 0.000001817 -0.000002071 -0.000000558 33 1 0.000001455 0.000000051 0.000000527 34 1 -0.000000355 -0.000000235 -0.000000309 35 1 -0.000000187 0.000001584 0.000000876 36 1 0.000000318 0.000000989 0.000000672 37 1 0.000000683 -0.000000208 0.000000113 38 1 0.000000636 -0.000001346 -0.000000581 39 1 -0.000000885 -0.000002051 -0.000001538 40 1 -0.000000853 -0.000000899 -0.000000838 41 1 -0.000000825 -0.000000289 -0.000000461 42 1 -0.000000702 0.000001101 0.000000413 43 1 0.000000029 0.000001902 0.000001140 44 1 0.000001154 0.000000811 0.000000831 45 1 0.000001039 0.000000151 0.000000499 46 1 -0.000001645 0.000000754 -0.000000114 47 1 -0.000001647 0.000001695 0.000000447 48 1 -0.000001537 0.000001424 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002862 RMS 0.000000955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000645 RMS 0.000000135 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= 1.42D-10 DEPred=-1.86D-12 R=-7.63D+01 Trust test=-7.63D+01 RLast= 6.15D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00333 0.00463 0.00508 0.00833 Eigenvalues --- 0.01062 0.01483 0.01692 0.01790 0.01835 Eigenvalues --- 0.01937 0.01985 0.02075 0.02094 0.02117 Eigenvalues --- 0.02148 0.02156 0.02178 0.02184 0.02210 Eigenvalues --- 0.02219 0.02239 0.02242 0.02253 0.02270 Eigenvalues --- 0.02273 0.02315 0.02493 0.02572 0.02860 Eigenvalues --- 0.02940 0.03647 0.03898 0.04623 0.04782 Eigenvalues --- 0.04980 0.05509 0.05536 0.05752 0.06009 Eigenvalues --- 0.06152 0.06733 0.06901 0.07356 0.08450 Eigenvalues --- 0.08612 0.09446 0.09989 0.11890 0.13245 Eigenvalues --- 0.14129 0.14552 0.15152 0.15785 0.15902 Eigenvalues --- 0.15983 0.16003 0.16007 0.16011 0.16020 Eigenvalues --- 0.16031 0.16133 0.16196 0.18133 0.18417 Eigenvalues --- 0.20000 0.21661 0.21962 0.22349 0.22781 Eigenvalues --- 0.22960 0.23803 0.23893 0.24162 0.24512 Eigenvalues --- 0.24874 0.24989 0.25108 0.25235 0.25614 Eigenvalues --- 0.26083 0.26796 0.27010 0.27682 0.29259 Eigenvalues --- 0.30030 0.30790 0.31439 0.32471 0.33169 Eigenvalues --- 0.34326 0.34526 0.34564 0.34674 0.34798 Eigenvalues --- 0.35164 0.35259 0.35428 0.35446 0.35514 Eigenvalues --- 0.35525 0.35606 0.35646 0.35728 0.35929 Eigenvalues --- 0.36075 0.36650 0.37222 0.38059 0.40073 Eigenvalues --- 0.41169 0.41221 0.42708 0.43295 0.43531 Eigenvalues --- 0.45121 0.45903 0.46097 0.46575 0.47095 Eigenvalues --- 0.47458 0.47878 0.48006 0.48444 0.48959 Eigenvalues --- 0.49146 0.50621 0.52905 0.53414 0.54297 Eigenvalues --- 0.55477 0.59060 0.60160 0.64870 0.66012 Eigenvalues --- 0.86229 1.28043 1.51440 Eigenvalue 1 is 2.25D-06 Eigenvector: D15 D14 D16 D73 D18 1 -0.28925 -0.27107 -0.22187 0.19604 -0.18944 D62 D74 D17 D67 D59 1 0.18211 0.17365 -0.17127 -0.17006 0.16239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-5.04749601D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.03862 0.11500 0.18982 0.17005 0.48651 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10910 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00152 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.954711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992421 7.926270 6.674483 2 9 0 -2.012817 10.810198 2.836191 3 9 0 2.405690 9.478111 -0.005472 4 8 0 1.073161 8.394347 4.464426 5 7 0 1.118380 11.165209 5.087056 6 7 0 2.145388 10.901995 5.926404 7 7 0 2.710382 12.537584 4.470280 8 7 0 -0.510281 7.358257 6.485310 9 7 0 3.788280 4.284538 11.982181 10 6 0 3.071113 11.749478 5.517598 11 6 0 1.475767 12.135527 4.227533 12 6 0 -0.105452 10.395137 5.143031 13 6 0 -0.065144 9.168715 4.190195 14 6 0 -1.364591 8.317172 4.369817 15 6 0 -1.370800 7.101474 3.431846 16 6 0 -1.497899 7.857761 5.798257 17 6 0 -2.208670 7.236069 8.038989 18 6 0 -0.890098 7.008179 7.764562 19 6 0 2.997587 4.747226 11.271071 20 6 0 0.110571 6.431330 8.681488 21 6 0 -0.107801 6.401574 10.064137 22 6 0 0.833104 5.847185 10.916915 23 6 0 2.017930 5.319319 10.391284 24 6 0 2.251956 5.351873 9.012391 25 6 0 1.301716 5.905072 8.168325 26 6 0 0.058992 9.653598 2.748379 27 6 0 1.184430 9.329539 1.992916 28 6 0 1.307929 9.805458 0.697720 29 6 0 0.345570 10.605361 0.104154 30 6 0 -0.782869 10.935012 0.846550 31 6 0 -0.904607 10.458180 2.140364 32 1 0 4.038777 11.805482 5.995625 33 1 0 0.813994 12.512976 3.461325 34 1 0 0.913096 7.954406 5.318297 35 1 0 -2.220335 8.953365 4.133339 36 1 0 -2.756998 7.022383 8.944269 37 1 0 -1.011017 6.829455 10.485060 38 1 0 0.658660 5.829538 11.986526 39 1 0 3.171166 4.943542 8.608240 40 1 0 1.476984 5.926925 7.099247 41 1 0 1.959542 8.711329 2.425287 42 1 0 0.477174 10.960375 -0.910679 43 1 0 -1.567713 11.557576 0.433976 44 1 0 -0.945213 11.045639 4.896464 45 1 0 -0.213814 10.059731 6.174862 46 1 0 -0.489617 6.482500 3.612913 47 1 0 -2.265653 6.497504 3.598674 48 1 0 -1.362893 7.423534 2.388152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899914 0.000000 3 F 8.727520 5.419659 0.000000 4 O 4.651065 4.243907 4.788545 0.000000 5 N 5.468943 3.872573 5.517002 2.840315 0.000000 6 N 5.984283 5.181555 6.105927 3.094406 1.352232 7 N 7.657982 5.287978 5.430061 4.454990 2.190501 8 N 2.553320 5.243051 7.424750 2.768527 4.370415 9 N 9.349426 12.644608 13.137297 8.987716 10.100235 10 C 7.260974 5.823962 6.008843 4.044488 2.083243 11 C 6.608337 3.982782 5.083793 3.770230 1.344628 12 C 4.095759 3.021892 5.801194 2.419254 1.447034 13 C 4.035382 2.884653 4.878972 1.403776 2.488187 14 C 2.848530 2.997896 5.891175 2.440808 3.845893 15 C 3.718151 3.810725 5.632533 2.951387 5.044768 16 C 1.733800 4.213771 7.179610 2.945739 4.276673 17 C 1.718290 6.315210 9.541091 4.988940 5.934754 18 C 2.539867 6.324926 8.794101 4.082493 5.337033 19 C 8.192382 11.533038 12.243039 7.958349 9.108455 20 C 3.986411 7.605969 9.487556 4.750119 6.028700 21 C 4.704836 8.678033 10.824958 6.059915 6.997647 22 C 6.079100 9.900953 11.617021 6.941201 7.896202 23 C 6.761244 10.172320 11.204393 6.743592 7.944712 24 C 6.292600 9.280466 9.918231 5.597338 7.105499 25 C 4.975582 7.967311 8.988677 4.468512 6.098923 26 C 5.263941 2.374410 3.622359 2.357768 2.979376 27 C 6.429022 3.622961 2.346722 2.644868 3.598298 28 C 7.599083 4.075525 1.344141 4.029197 4.599035 29 C 7.841488 3.614965 2.350916 4.942666 5.073459 30 C 6.920943 2.342438 3.607688 4.794669 4.652916 31 C 5.597122 1.355072 4.064876 3.684052 3.643537 32 H 8.058963 6.898870 6.640541 4.772347 3.124767 33 H 6.771340 3.358735 4.874688 4.246937 2.133572 34 H 4.134380 4.783029 5.735157 0.973789 3.225658 35 H 2.847535 2.274530 6.229384 3.356968 4.116898 36 H 2.454458 7.225646 10.619877 6.051561 6.860003 37 H 4.432771 8.680733 11.346388 6.560543 7.243724 38 H 6.778235 10.755111 12.655916 7.958144 8.734038 39 H 7.115187 9.726659 9.764440 5.786266 7.437863 40 H 4.914609 7.361978 7.996903 3.632290 5.622911 41 H 6.572209 4.511510 2.587583 2.245938 3.716732 42 H 8.875729 4.501293 2.595320 5.985938 6.035390 43 H 7.359355 2.554863 4.506132 5.764092 5.387040 44 H 4.133144 2.332367 6.141227 3.360036 2.075822 45 H 3.538635 3.866050 6.737701 2.712084 2.044540 46 H 4.209717 4.653215 5.518079 2.611994 5.165900 47 H 3.468453 4.386871 6.610244 3.936397 5.954362 48 H 4.613105 3.477446 4.914564 3.344810 5.238409 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463522 6.423273 0.000000 9 N 9.119335 11.211748 7.625022 0.000000 10 C 1.319968 1.359453 5.748536 9.901035 0.000000 11 C 2.203668 1.320927 5.644843 11.274764 2.087685 12 C 2.436567 3.601610 3.344882 9.963661 3.473486 13 C 3.302292 4.373930 2.956934 9.970913 4.272989 14 C 4.628631 5.867484 2.474808 10.038043 5.724823 15 C 5.747205 6.876458 3.182778 10.375908 6.759060 16 C 4.749455 6.432254 1.302665 8.885523 6.008336 17 C 6.071232 8.064664 2.305076 7.760393 7.389478 18 C 5.268284 7.374962 1.379602 6.862489 6.574189 19 C 8.195907 10.345187 6.482756 1.159722 9.063077 20 C 5.631858 7.860001 2.463300 5.387842 6.859862 21 C 6.515480 8.768352 3.726289 4.831168 7.705620 22 C 7.223462 9.478645 4.871051 3.508522 8.306526 23 C 7.149663 9.361683 5.079936 2.595355 8.136888 24 C 6.351262 8.513246 4.247548 3.509865 7.335799 25 C 5.541411 7.723347 2.868383 4.832663 6.656891 26 C 4.001423 4.279274 4.422365 11.313598 4.597190 27 C 4.343775 4.330983 5.190338 11.489887 4.673228 28 C 5.407667 4.864524 6.541474 12.805146 5.488102 29 C 6.101306 5.328122 7.210778 13.888578 6.167898 30 C 5.863505 5.282278 6.683045 13.752326 6.110256 31 C 4.881961 4.777089 5.351969 12.529901 5.373967 32 H 2.099048 2.151112 6.380559 9.615935 1.080750 33 H 3.231792 2.148228 6.121218 12.213048 3.147344 34 H 3.252172 4.995487 1.934765 8.132771 4.370278 35 H 5.106053 6.105090 3.316689 10.931867 6.142788 36 H 6.942067 8.962491 3.347690 7.717860 8.249507 37 H 6.879668 9.088956 4.065510 5.634823 8.096054 38 H 8.041472 10.281118 5.828103 3.490210 9.094649 39 H 6.614199 8.660514 4.887815 3.492649 7.475483 40 H 5.154964 7.220357 2.524847 5.646465 6.240592 41 H 4.134171 4.402951 4.941115 10.689948 4.475302 42 H 7.037901 6.035688 8.285589 14.891477 6.976672 43 H 6.662107 5.962739 7.441175 14.660995 6.884675 44 H 3.260863 3.971260 4.038612 10.877768 4.124569 45 H 2.517335 4.194791 2.735367 9.115622 3.752064 46 H 5.641581 6.902109 3.003006 9.652777 6.636843 47 H 6.653957 7.874210 3.486388 10.574995 7.729590 48 H 6.076755 6.861511 4.185441 11.332841 6.940291 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 C 3.343318 1.553586 0.000000 14 C 4.761063 2.549751 1.563954 0.000000 15 C 5.837616 3.921413 2.559945 1.535497 0.000000 16 C 5.441429 2.967576 2.521359 1.506410 2.487575 17 C 7.218516 4.773867 4.810722 3.917152 4.684647 18 C 6.663152 4.354260 4.257296 3.669183 4.360299 19 C 10.320579 8.892728 8.892057 8.910691 9.277862 20 C 7.364736 5.317810 5.262686 4.931837 5.495662 21 C 8.333777 6.337651 6.493233 6.137941 6.787659 22 C 9.203483 7.409621 7.555671 7.334521 7.902955 23 C 9.205784 7.603738 7.590161 7.529053 7.943132 24 C 8.337583 6.779663 6.571971 6.589834 6.879531 25 C 7.374192 5.594033 5.324020 5.230305 5.568479 26 C 3.217937 2.512226 1.526222 2.538047 3.004125 27 C 3.598883 3.566864 2.532851 3.629332 3.682933 28 C 4.232844 4.701718 3.806331 4.779294 4.686423 29 C 4.541036 5.063388 4.350675 5.133842 5.128029 30 C 4.239543 4.382933 3.849012 4.427741 4.661054 31 C 3.582730 3.107835 2.563050 3.125054 3.626670 32 H 3.131150 4.459891 5.201373 6.633849 7.613421 33 H 1.080503 2.856354 3.533866 4.814183 5.835970 34 H 4.357538 2.650533 1.924607 2.493807 3.082591 35 H 4.878135 2.751530 2.166670 1.092227 2.154833 36 H 8.142981 5.731978 5.869756 4.953876 5.684594 37 H 8.572931 6.486248 6.781751 6.303532 7.067622 38 H 10.031707 8.262081 8.512155 8.264147 8.883642 39 H 8.590089 7.243189 6.917002 7.065317 7.216729 40 H 6.840577 5.127943 4.620600 4.608430 4.789496 41 H 3.899649 3.805988 2.724602 3.871230 3.833533 42 H 5.364643 6.107893 5.433514 6.185649 6.096199 43 H 4.897742 5.066031 4.698250 5.102188 5.374276 44 H 2.737968 1.090480 2.190019 2.810297 4.228791 45 H 3.309940 1.090374 2.180577 2.760252 4.196909 46 H 6.016412 4.218717 2.780142 2.168988 1.091969 47 H 6.795660 4.716253 3.511055 2.172042 1.092416 48 H 5.800362 4.242752 2.824389 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735406 6.614060 5.702772 0.000000 20 C 3.596512 2.537575 1.474736 4.228121 0.000000 21 C 4.717052 3.035005 2.503598 3.719810 1.400103 22 C 5.972993 4.411784 3.775535 2.453635 2.420829 23 C 6.316695 5.203015 4.267147 1.435633 2.792488 24 C 5.538189 4.939118 3.764695 2.454220 2.420796 25 C 4.155485 3.756473 2.486749 3.720701 1.399683 26 C 3.866613 6.243180 5.749879 10.263727 6.751848 27 C 4.882790 7.242289 6.557765 10.505679 7.368161 28 C 6.138540 8.535951 7.911786 11.842145 8.749798 29 C 6.585628 8.990989 8.552686 12.886076 9.541930 30 C 5.873682 8.212567 7.955526 12.698471 9.081169 31 C 4.527069 6.846632 6.598055 11.454777 7.748059 32 H 6.802811 8.005340 7.101907 8.873183 7.178174 33 H 5.698870 7.611652 7.191979 11.227959 8.045577 34 H 2.460202 4.202808 3.182934 7.075777 3.778209 35 H 2.119956 4.266538 4.328864 9.791094 5.699074 36 H 3.490068 1.079748 2.208444 6.611020 2.939617 37 H 4.822923 2.753719 2.729043 4.585018 2.160864 38 H 6.859964 5.077692 4.648960 2.674669 3.403797 39 H 6.179712 5.875573 4.633399 2.675694 3.403840 40 H 3.777649 4.022563 2.686044 4.594348 2.150580 41 H 4.905039 7.145911 6.287212 9.748823 6.910655 42 H 7.650944 10.058866 9.630633 13.905061 10.613968 43 H 6.516826 8.770546 8.654113 13.589166 9.854770 44 H 3.358759 5.097511 4.952788 9.790367 6.060770 45 H 2.576699 3.927785 3.506634 8.031634 4.421956 46 H 2.771950 4.807615 4.203917 8.591807 5.104244 47 H 2.697760 4.501680 4.416737 9.467357 5.611223 48 H 3.440290 5.716856 5.413117 10.250983 6.539239 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413992 2.788852 2.407823 1.386157 0.000000 26 C 8.007733 9.045054 9.002078 7.908968 6.706089 27 C 8.682594 9.585822 9.343938 8.138456 7.062323 28 C 10.065807 10.969291 10.704893 9.479418 8.427514 29 C 10.820287 11.823440 11.686063 10.516184 9.382845 30 C 10.294254 11.397789 11.422890 10.347104 9.124372 31 C 8.937400 10.065226 10.150212 9.124857 7.869878 32 H 7.934048 8.366406 8.091722 7.344568 6.857621 33 H 9.044117 10.000947 10.060938 9.174064 8.127614 34 H 5.096716 5.982583 5.822331 4.712967 3.531778 35 H 6.793291 8.061560 8.386361 7.535070 6.162633 36 H 2.942406 4.261602 5.272022 5.280612 4.280611 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391063 2.142751 1.083570 41 H 8.243840 9.032161 8.658305 7.400094 6.425753 42 H 11.898380 12.890438 12.725164 11.535704 10.424216 43 H 11.020694 12.176391 12.284977 11.255657 10.000229 44 H 6.998102 8.150593 8.471364 7.718919 6.494551 45 H 5.340394 6.428736 6.725355 6.024576 4.850971 46 H 6.463020 7.449944 7.320321 6.160268 4.928903 47 H 6.816725 7.973824 8.116449 7.143500 5.827419 48 H 7.844769 8.946903 8.939116 7.825564 6.543414 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384248 32 H 5.569013 5.504477 6.286925 7.056168 7.107669 33 H 3.042098 3.525297 3.900274 3.889604 3.446301 34 H 3.197065 3.608708 4.993197 5.876813 5.635319 35 H 2.757493 4.039225 4.997818 5.054433 4.098318 36 H 7.296721 8.317399 9.605972 10.030518 9.207545 37 H 8.305235 9.120687 10.489334 11.129286 10.478956 38 H 10.016307 10.601825 11.986102 12.810046 12.338676 39 H 8.136844 8.182091 9.470281 10.599985 10.572414 40 H 5.901597 6.143126 7.486732 8.491125 8.323707 41 H 2.145775 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147308 1.083162 2.162454 43 H 3.409950 3.868945 3.377690 2.162440 1.083413 44 H 2.749631 3.988856 4.923835 4.982590 4.054676 45 H 3.461235 4.469557 5.690294 6.120794 5.429627 46 H 3.332305 3.678649 4.771957 5.477856 5.250107 47 H 4.010973 4.743622 5.668208 5.992048 5.428103 48 H 2.669215 3.205920 3.957830 4.273115 3.878587 31 32 33 34 35 31 C 0.000000 32 H 6.412122 0.000000 33 H 2.986757 4.162025 0.000000 34 H 4.435334 5.005941 4.923284 0.000000 35 H 2.822686 7.125950 4.725419 3.495774 0.000000 36 H 7.844053 8.817885 8.541736 5.242702 5.211693 37 H 9.100161 8.391442 9.217696 5.627004 6.805719 38 H 10.991590 9.111971 10.833814 7.003220 8.928575 39 H 9.426377 7.393560 9.452160 4.998791 8.072900 40 H 7.127046 6.506782 7.553152 2.756889 5.623711 41 H 3.366901 5.161813 4.103434 3.168200 4.521880 42 H 3.386795 7.816410 4.651714 6.930081 6.061911 43 H 2.135448 7.901020 3.968647 6.556968 4.570899 44 H 2.818306 5.160007 2.703240 3.631388 2.566302 45 H 4.112558 4.600468 3.799747 2.536932 3.068875 46 H 4.259889 7.383618 6.171630 2.653761 3.061275 47 H 4.434644 8.582881 6.759363 3.896679 2.513796 48 H 3.079042 7.835393 5.638524 3.748026 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.727042 2.458059 0.000000 39 H 6.291075 4.956791 4.302383 0.000000 40 H 4.746655 4.297492 4.956272 2.472722 0.000000 41 H 8.221643 8.793499 10.070468 7.341197 5.461839 42 H 11.094487 12.212374 13.881511 11.578847 9.512842 43 H 9.716350 11.121570 13.085434 11.533474 9.241226 44 H 5.987811 7.000925 8.947016 8.243631 6.076227 45 H 4.833517 5.445000 7.240938 6.599607 4.559976 46 H 5.818578 6.900627 8.477164 6.381459 4.041128 47 H 5.393728 7.007612 8.908078 7.554440 5.156249 48 H 6.714694 8.126295 9.937620 8.086875 5.700804 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471389 5.979412 4.534687 0.000000 45 H 4.538830 7.175899 6.085586 1.772360 0.000000 46 H 3.518028 6.438085 6.084762 4.762071 4.408655 47 H 4.912243 6.911916 6.008890 4.910535 4.851418 48 H 3.563478 5.174686 4.577233 4.425577 4.754902 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321113 0.0729817 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5292457955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4867917049 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 2264 859. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2800 2681. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 1 cycles NFock= 1 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 0.000000119 0.000001458 0.000000794 2 9 0.000000470 0.000001731 0.000001193 3 9 -0.000001303 -0.000000084 -0.000000488 4 8 -0.000000481 -0.000000190 -0.000000152 5 7 0.000001213 -0.000000291 0.000000294 6 7 0.000001579 -0.000001402 -0.000000281 7 7 0.000001545 -0.000000979 0.000000255 8 7 -0.000000269 0.000000294 0.000000217 9 7 -0.000000285 -0.000002847 -0.000001802 10 6 0.000001787 -0.000001530 -0.000000516 11 6 0.000001695 -0.000000057 0.000000318 12 6 0.000000628 0.000000207 0.000000545 13 6 0.000000115 0.000000474 0.000000067 14 6 -0.000000477 0.000001063 0.000000602 15 6 -0.000001309 0.000001368 0.000000222 16 6 -0.000000334 0.000001111 0.000000289 17 6 0.000000117 0.000000717 0.000000592 18 6 -0.000000054 0.000000212 0.000000174 19 6 -0.000000005 -0.000002571 -0.000001457 20 6 -0.000000003 -0.000000485 -0.000000286 21 6 0.000000322 -0.000000577 -0.000000326 22 6 0.000000331 -0.000001162 -0.000000672 23 6 -0.000000126 -0.000001755 -0.000001189 24 6 -0.000000503 -0.000001735 -0.000001054 25 6 -0.000000717 -0.000001005 -0.000000771 26 6 -0.000000427 0.000000608 0.000000336 27 6 -0.000000673 0.000000195 -0.000000028 28 6 -0.000000619 0.000000322 -0.000000182 29 6 -0.000000694 0.000000924 0.000000328 30 6 -0.000000221 0.000001430 0.000000982 31 6 0.000000033 0.000001281 0.000000639 32 1 0.000001898 -0.000002103 -0.000000635 33 1 0.000001413 0.000000128 0.000000621 34 1 -0.000000345 -0.000000231 -0.000000368 35 1 -0.000000190 0.000001612 0.000000883 36 1 0.000000299 0.000000985 0.000000594 37 1 0.000000705 -0.000000218 0.000000102 38 1 0.000000644 -0.000001333 -0.000000552 39 1 -0.000000889 -0.000002065 -0.000001516 40 1 -0.000000849 -0.000000931 -0.000000823 41 1 -0.000000811 -0.000000307 -0.000000496 42 1 -0.000000731 0.000001088 0.000000390 43 1 0.000000060 0.000001915 0.000001134 44 1 0.000001158 0.000000812 0.000000830 45 1 0.000001068 0.000000098 0.000000500 46 1 -0.000001635 0.000000718 -0.000000151 47 1 -0.000001671 0.000001678 0.000000473 48 1 -0.000001578 0.000001428 0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002847 RMS 0.000000962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000959 RMS 0.000000205 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= 1.61D-10 DEPred=-2.95D-12 R=-5.46D+01 Trust test=-5.46D+01 RLast= 9.20D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00266 0.00408 0.00467 0.00628 Eigenvalues --- 0.00976 0.01073 0.01592 0.01714 0.01759 Eigenvalues --- 0.01822 0.01966 0.01983 0.02080 0.02140 Eigenvalues --- 0.02153 0.02167 0.02178 0.02199 0.02210 Eigenvalues --- 0.02213 0.02224 0.02244 0.02258 0.02268 Eigenvalues --- 0.02276 0.02303 0.02482 0.02651 0.02778 Eigenvalues --- 0.03265 0.03541 0.03691 0.04263 0.04568 Eigenvalues --- 0.04831 0.05478 0.05548 0.05601 0.05708 Eigenvalues --- 0.06279 0.06532 0.06869 0.07439 0.07836 Eigenvalues --- 0.08843 0.09355 0.09933 0.10601 0.11499 Eigenvalues --- 0.13366 0.14818 0.15070 0.15753 0.15863 Eigenvalues --- 0.15976 0.15998 0.16003 0.16010 0.16020 Eigenvalues --- 0.16027 0.16124 0.16148 0.17960 0.18835 Eigenvalues --- 0.19488 0.20320 0.21366 0.21989 0.22530 Eigenvalues --- 0.22754 0.22996 0.23233 0.23843 0.24081 Eigenvalues --- 0.24591 0.24699 0.24969 0.25008 0.25197 Eigenvalues --- 0.25440 0.26011 0.26831 0.28050 0.29286 Eigenvalues --- 0.29392 0.29673 0.30259 0.31398 0.32197 Eigenvalues --- 0.32855 0.34355 0.34481 0.34566 0.34735 Eigenvalues --- 0.34802 0.35004 0.35271 0.35405 0.35484 Eigenvalues --- 0.35514 0.35564 0.35604 0.35660 0.35882 Eigenvalues --- 0.35986 0.36183 0.36745 0.38763 0.38926 Eigenvalues --- 0.39574 0.40600 0.42109 0.42393 0.43328 Eigenvalues --- 0.43919 0.45675 0.45845 0.46347 0.47066 Eigenvalues --- 0.47262 0.47483 0.47826 0.48078 0.48570 Eigenvalues --- 0.49089 0.50031 0.51316 0.53207 0.53782 Eigenvalues --- 0.54139 0.56225 0.59267 0.62775 0.65654 Eigenvalues --- 0.79071 1.28385 1.47692 Eigenvalue 1 is 7.79D-06 Eigenvector: D76 D64 D75 D29 D19 1 0.23255 -0.18496 0.18373 0.17229 -0.16700 D39 D70 D66 D6 D36 1 -0.16588 -0.16076 -0.15801 0.15551 0.15224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.63768150D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05056 0.17101 0.43141 0.19874 0.14828 Iteration 1 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86212 0.00000 0.00000 0.00000 0.00000 1.86213 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 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0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11863 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D2 3.12797 0.00000 0.00000 0.00000 0.00000 3.12797 D3 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D4 -3.11254 0.00000 0.00000 0.00000 0.00000 -3.11254 D5 1.25267 0.00000 0.00000 0.00000 0.00000 1.25267 D6 -0.86165 0.00000 0.00000 0.00000 0.00000 -0.86165 D7 -2.96207 0.00000 0.00000 0.00000 0.00000 -2.96207 D8 0.00543 0.00000 0.00000 0.00000 0.00000 0.00543 D9 3.08587 0.00000 0.00000 0.00000 0.00000 3.08587 D10 -0.00664 0.00000 0.00000 0.00000 0.00000 -0.00664 D11 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D12 -3.08045 0.00000 0.00000 0.00000 0.00000 -3.08046 D13 0.06780 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -1.06649 D52 -2.13190 0.00000 0.00000 0.00000 0.00000 -2.13190 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00572 0.00000 0.00000 0.00000 0.00000 1.00572 D55 3.10258 0.00000 0.00000 0.00000 0.00000 3.10258 D56 -1.08943 0.00000 0.00000 0.00000 0.00000 -1.08943 D57 -1.13280 0.00000 0.00000 0.00000 0.00000 -1.13280 D58 0.96405 0.00000 0.00000 0.00000 0.00000 0.96405 D59 3.05523 0.00000 0.00000 0.00000 0.00000 3.05523 D60 3.08364 0.00000 0.00000 0.00000 0.00000 3.08364 D61 -1.10268 0.00000 0.00000 0.00000 0.00000 -1.10268 D62 0.98849 0.00000 0.00000 0.00000 0.00000 0.98849 D63 2.36883 0.00000 0.00000 0.00000 0.00000 2.36883 D64 -0.78777 0.00000 0.00000 0.00000 0.00000 -0.78777 D65 -1.76582 0.00000 0.00000 0.00000 0.00000 -1.76582 D66 1.36076 0.00000 0.00000 0.00000 0.00000 1.36076 D67 0.30882 0.00000 0.00000 0.00000 0.00000 0.30882 D68 -2.84778 0.00000 0.00000 0.00000 0.00000 -2.84778 D69 -0.01464 0.00000 0.00000 0.00000 0.00000 -0.01464 D70 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D71 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02662 0.00000 0.00000 0.00000 0.00000 -0.02662 D73 2.83223 0.00000 0.00000 0.00000 0.00000 2.83223 D74 -0.30745 0.00000 0.00000 0.00000 0.00000 -0.30745 D75 -0.32087 0.00000 0.00000 0.00000 0.00000 -0.32087 D76 2.82264 0.00000 0.00000 0.00000 0.00000 2.82264 D77 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D78 -0.02870 0.00000 0.00000 0.00000 0.00000 -0.02870 D79 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D80 3.11099 0.00000 0.00000 0.00000 0.00000 3.11099 D81 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13552 D82 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D83 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D84 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10910 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00152 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.929058D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992421 7.926268 6.674481 2 9 0 -2.012818 10.810199 2.836193 3 9 0 2.405688 9.478116 -0.005474 4 8 0 1.073161 8.394346 4.464423 5 7 0 1.118382 11.165204 5.087057 6 7 0 2.145391 10.901988 5.926403 7 7 0 2.710385 12.537580 4.470284 8 7 0 -0.510281 7.358255 6.485308 9 7 0 3.788280 4.284548 11.982188 10 6 0 3.071116 11.749471 5.517600 11 6 0 1.475771 12.135524 4.227535 12 6 0 -0.105451 10.395134 5.143032 13 6 0 -0.065144 9.168715 4.190194 14 6 0 -1.364591 8.317171 4.369815 15 6 0 -1.370799 7.101473 3.431843 16 6 0 -1.497899 7.857759 5.798255 17 6 0 -2.208670 7.236066 8.038987 18 6 0 -0.890099 7.008176 7.764560 19 6 0 2.997587 4.747234 11.271075 20 6 0 0.110571 6.431329 8.681487 21 6 0 -0.107801 6.401576 10.064136 22 6 0 0.833103 5.847189 10.916916 23 6 0 2.017930 5.319323 10.391286 24 6 0 2.251956 5.351873 9.012393 25 6 0 1.301717 5.905070 8.168326 26 6 0 0.058990 9.653599 2.748379 27 6 0 1.184429 9.329542 1.992914 28 6 0 1.307926 9.805463 0.697719 29 6 0 0.345567 10.605365 0.104154 30 6 0 -0.782872 10.935015 0.846552 31 6 0 -0.904609 10.458182 2.140365 32 1 0 4.038780 11.805473 5.995626 33 1 0 0.813997 12.512974 3.461328 34 1 0 0.913097 7.954404 5.318294 35 1 0 -2.220335 8.953364 4.133338 36 1 0 -2.756998 7.022380 8.944266 37 1 0 -1.011018 6.829457 10.485058 38 1 0 0.658659 5.829545 11.986527 39 1 0 3.171167 4.943542 8.608244 40 1 0 1.476984 5.926921 7.099248 41 1 0 1.959542 8.711332 2.425284 42 1 0 0.477169 10.960381 -0.910679 43 1 0 -1.567716 11.557580 0.433979 44 1 0 -0.945212 11.045638 4.896466 45 1 0 -0.213812 10.059727 6.174862 46 1 0 -0.489617 6.482499 3.612909 47 1 0 -2.265653 6.497503 3.598672 48 1 0 -1.362894 7.423534 2.388150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899912 0.000000 3 F 8.727520 5.419659 0.000000 4 O 4.651065 4.243907 4.788545 0.000000 5 N 5.468942 3.872574 5.517000 2.840312 0.000000 6 N 5.984282 5.181556 6.105926 3.094403 1.352232 7 N 7.657981 5.287981 5.430061 4.454988 2.190501 8 N 2.553320 5.243051 7.424752 2.768528 4.370414 9 N 9.349427 12.644607 13.137303 8.987719 10.100228 10 C 7.260973 5.823964 6.008842 4.044486 2.083243 11 C 6.608337 3.982784 5.083791 3.770228 1.344628 12 C 4.095758 3.021892 5.801194 2.419254 1.447035 13 C 4.035382 2.884653 4.878972 1.403776 2.488186 14 C 2.848529 2.997897 5.891176 2.440808 3.845892 15 C 3.718150 3.810726 5.632534 2.951387 5.044767 16 C 1.733800 4.213770 7.179611 2.945739 4.276672 17 C 1.718290 6.315208 9.541092 4.988941 5.934753 18 C 2.539867 6.324925 8.794102 4.082494 5.337031 19 C 8.192383 11.533037 12.243045 7.958351 9.108449 20 C 3.986411 7.605968 9.487559 4.750121 6.028697 21 C 4.704835 8.678030 10.824960 6.059916 6.997642 22 C 6.079100 9.900950 11.617024 6.941203 7.896197 23 C 6.761244 10.172320 11.204398 6.743594 7.944707 24 C 6.292601 9.280467 9.918238 5.597341 7.105496 25 C 4.975583 7.967312 8.988682 4.468515 6.098921 26 C 5.263940 2.374410 3.622359 2.357768 2.979375 27 C 6.429021 3.622961 2.346722 2.644868 3.598297 28 C 7.599082 4.075525 1.344141 4.029197 4.599034 29 C 7.841487 3.614964 2.350916 4.942666 5.073459 30 C 6.920941 2.342438 3.607688 4.794669 4.652917 31 C 5.597120 1.355072 4.064876 3.684052 3.643538 32 H 8.058962 6.898871 6.640540 4.772344 3.124767 33 H 6.771340 3.358737 4.874685 4.246935 2.133572 34 H 4.134380 4.783029 5.735157 0.973789 3.225655 35 H 2.847534 2.274530 6.229383 3.356968 4.116898 36 H 2.454457 7.225644 10.619878 6.051562 6.860002 37 H 4.432770 8.680729 11.346389 6.560543 7.243719 38 H 6.778235 10.755107 12.655918 7.958145 8.734031 39 H 7.115188 9.726661 9.764448 5.786270 7.437860 40 H 4.914611 7.361981 7.996909 3.632295 5.622911 41 H 6.572209 4.511511 2.587583 2.245939 3.716729 42 H 8.875728 4.501293 2.595320 5.985938 6.035390 43 H 7.359353 2.554863 4.506132 5.764092 5.387041 44 H 4.133143 2.332368 6.141227 3.360035 2.075823 45 H 3.538634 3.866050 6.737700 2.712083 2.044539 46 H 4.209717 4.653216 5.518080 2.611993 5.165898 47 H 3.468453 4.386872 6.610245 3.936396 5.954361 48 H 4.613105 3.477448 4.914565 3.344810 5.238409 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463520 6.423271 0.000000 9 N 9.119327 11.211738 7.625023 0.000000 10 C 1.319968 1.359453 5.748533 9.901025 0.000000 11 C 2.203669 1.320927 5.644842 11.274757 2.087685 12 C 2.436567 3.601610 3.344881 9.963657 3.473486 13 C 3.302290 4.373930 2.956935 9.970914 4.272989 14 C 4.628630 5.867484 2.474809 10.038045 5.724822 15 C 5.747202 6.876458 3.182779 10.375913 6.759059 16 C 4.749453 6.432253 1.302665 8.885524 6.008334 17 C 6.071230 8.064663 2.305076 7.760393 7.389476 18 C 5.268281 7.374960 1.379602 6.862490 6.574186 19 C 8.195899 10.345179 6.482757 1.159722 9.063068 20 C 5.631853 7.859998 2.463301 5.387842 6.859857 21 C 6.515474 8.768346 3.726289 4.831168 7.705613 22 C 7.223455 9.478637 4.871052 3.508521 8.306518 23 C 7.149655 9.361677 5.079937 2.595355 8.136880 24 C 6.351256 8.513242 4.247549 3.509865 7.335793 25 C 5.541406 7.723344 2.868384 4.832663 6.656886 26 C 4.001422 4.279275 4.422366 11.313600 4.597190 27 C 4.343774 4.330983 5.190339 11.489891 4.673227 28 C 5.407666 4.864525 6.541475 12.805151 5.488101 29 C 6.101306 5.328124 7.210779 13.888581 6.167900 30 C 5.863506 5.282281 6.683045 13.752328 6.110257 31 C 4.881962 4.777091 5.351970 12.529902 5.373968 32 H 2.099048 2.151112 6.380556 9.615924 1.080750 33 H 3.231792 2.148228 6.121217 12.213042 3.147344 34 H 3.252167 4.995484 1.934766 8.132774 4.370274 35 H 5.106054 6.105091 3.316689 10.931868 6.142788 36 H 6.942065 8.962489 3.347690 7.717860 8.249505 37 H 6.879662 9.088950 4.065509 5.634822 8.096048 38 H 8.041464 10.281110 5.828103 3.490209 9.094641 39 H 6.614194 8.660510 4.887816 3.492649 7.475477 40 H 5.154961 7.220356 2.524849 5.646466 6.240589 41 H 4.134168 4.402949 4.941117 10.689954 4.475299 42 H 7.037902 6.035691 8.285589 14.891481 6.976674 43 H 6.662108 5.962742 7.441175 14.660996 6.884677 44 H 3.260863 3.971260 4.038611 10.877763 4.124569 45 H 2.517334 4.194790 2.735365 9.115616 3.752063 46 H 5.641578 6.902109 3.003008 9.652783 6.636841 47 H 6.653955 7.874210 3.486387 10.575000 7.729589 48 H 6.076754 6.861512 4.185441 11.332846 6.940290 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343317 1.553586 0.000000 14 C 4.761063 2.549751 1.563955 0.000000 15 C 5.837616 3.921412 2.559945 1.535497 0.000000 16 C 5.441428 2.967575 2.521359 1.506410 2.487574 17 C 7.218515 4.773866 4.810722 3.917152 4.684647 18 C 6.663151 4.354258 4.257296 3.669183 4.360300 19 C 10.320572 8.892724 8.892058 8.910693 9.277866 20 C 7.364734 5.317808 5.262687 4.931837 5.495663 21 C 8.333772 6.337647 6.493233 6.137940 6.787660 22 C 9.203477 7.409617 7.555671 7.334521 7.902957 23 C 9.205779 7.603735 7.590162 7.529054 7.943135 24 C 8.337580 6.779661 6.571974 6.589836 6.879535 25 C 7.374190 5.594032 5.324022 5.230307 5.568482 26 C 3.217937 2.512226 1.526222 2.538047 3.004126 27 C 3.598881 3.566864 2.532851 3.629333 3.682933 28 C 4.232843 4.701719 3.806331 4.779294 4.686424 29 C 4.541037 5.063388 4.350674 5.133842 5.128029 30 C 4.239544 4.382934 3.849012 4.427741 4.661055 31 C 3.582731 3.107835 2.563050 3.125054 3.626671 32 H 3.131149 4.459891 5.201372 6.633848 7.613419 33 H 1.080503 2.856354 3.533865 4.814183 5.835970 34 H 4.357536 2.650532 1.924607 2.493807 3.082591 35 H 4.878137 2.751530 2.166670 1.092227 2.154833 36 H 8.142980 5.731976 5.869756 4.953875 5.684594 37 H 8.572926 6.486243 6.781749 6.303531 7.067622 38 H 10.031700 8.262076 8.512154 8.264147 8.883644 39 H 8.590086 7.243188 6.917005 7.065320 7.216734 40 H 6.840577 5.127945 4.620604 4.608433 4.789499 41 H 3.899645 3.805987 2.724602 3.871230 3.833534 42 H 5.364644 6.107893 5.433514 6.185649 6.096200 43 H 4.897744 5.066031 4.698250 5.102188 5.374277 44 H 2.737969 1.090480 2.190019 2.810298 4.228792 45 H 3.309940 1.090374 2.180577 2.760252 4.196909 46 H 6.016411 4.218717 2.780142 2.168988 1.091969 47 H 6.795660 4.716253 3.511055 2.172041 1.092416 48 H 5.800363 4.242752 2.824389 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735407 6.614061 5.702772 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717052 3.035004 2.503598 3.719811 1.400103 22 C 5.972993 4.411784 3.775535 2.453634 2.420829 23 C 6.316696 5.203015 4.267148 1.435633 2.792488 24 C 5.538191 4.939118 3.764696 2.454221 2.420797 25 C 4.155487 3.756473 2.486750 3.720701 1.399683 26 C 3.866612 6.243179 5.749879 10.263729 6.751849 27 C 4.882790 7.242289 6.557766 10.505682 7.368163 28 C 6.138540 8.535952 7.911787 11.842149 8.749800 29 C 6.585627 8.990988 8.552687 12.886079 9.541931 30 C 5.873681 8.212566 7.955526 12.698472 9.081169 31 C 4.527069 6.846631 6.598054 11.454778 7.748059 32 H 6.802810 8.005339 7.101904 8.873173 7.178169 33 H 5.698870 7.611651 7.191978 11.227953 8.045575 34 H 2.460203 4.202810 3.182936 7.075779 3.778211 35 H 2.119956 4.266537 4.328863 9.791095 5.699074 36 H 3.490068 1.079748 2.208443 6.611020 2.939617 37 H 4.822922 2.753719 2.729042 4.585018 2.160864 38 H 6.859964 5.077692 4.648960 2.674669 3.403797 39 H 6.179714 5.875574 4.633400 2.675694 3.403840 40 H 3.777651 4.022564 2.686045 4.594348 2.150580 41 H 4.905040 7.145912 6.287214 9.748827 6.910658 42 H 7.650944 10.058865 9.630634 13.905065 10.613970 43 H 6.516825 8.770545 8.654112 13.589167 9.854770 44 H 3.358759 5.097509 4.952787 9.790363 6.060768 45 H 2.576699 3.927783 3.506632 8.031628 4.421952 46 H 2.771950 4.807616 4.203918 8.591813 5.104246 47 H 2.697760 4.501680 4.416737 9.467361 5.611224 48 H 3.440290 5.716856 5.413118 10.250988 6.539241 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788637 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407824 1.386157 0.000000 26 C 8.007732 9.045054 9.002079 7.908971 6.706092 27 C 8.682595 9.585823 9.343941 8.138461 7.062327 28 C 10.065808 10.969292 10.704896 9.479423 8.427519 29 C 10.820287 11.823440 11.686065 10.516188 9.382849 30 C 10.294253 11.397788 11.422891 10.347106 9.124375 31 C 8.937399 10.065224 10.150212 9.124860 7.869880 32 H 7.934041 8.366397 8.091713 7.344561 6.857616 33 H 9.044112 10.000942 10.060934 9.174062 8.127612 34 H 5.096717 5.982585 5.822333 4.712969 3.531781 35 H 6.793290 8.061559 8.386362 7.535072 6.162635 36 H 2.942406 4.261602 5.272022 5.280612 4.280611 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407673 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243842 9.032164 8.658310 7.400100 6.425758 42 H 11.898380 12.890438 12.725167 11.535709 10.424220 43 H 11.020692 12.176389 12.284977 11.255660 10.000231 44 H 6.998098 8.150588 8.471360 7.718918 6.494550 45 H 5.340389 6.428730 6.725350 6.024573 4.850968 46 H 6.463023 7.449948 7.320325 6.160273 4.928907 47 H 6.816726 7.973826 8.116453 7.143503 5.827421 48 H 7.844770 8.946905 8.939120 7.825568 6.543418 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384247 32 H 5.569013 5.504476 6.286925 7.056169 7.107671 33 H 3.042097 3.525294 3.900271 3.889603 3.446302 34 H 3.197065 3.608708 4.993198 5.876813 5.635319 35 H 2.757493 4.039225 4.997818 5.054432 4.098317 36 H 7.296720 8.317399 9.605972 10.030517 9.207544 37 H 8.305234 9.120686 10.489334 11.129284 10.478953 38 H 10.016306 10.601826 11.986103 12.810046 12.338674 39 H 8.136848 8.182097 9.470287 10.599990 10.572418 40 H 5.901602 6.143132 7.486738 8.491130 8.323711 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749632 3.988856 4.923835 4.982590 4.054676 45 H 3.461236 4.469557 5.690294 6.120794 5.429627 46 H 3.332306 3.678650 4.771958 5.477857 5.250107 47 H 4.010973 4.743623 5.668209 5.992049 5.428104 48 H 2.669216 3.205921 3.957831 4.273116 3.878589 31 32 33 34 35 31 C 0.000000 32 H 6.412124 0.000000 33 H 2.986757 4.162025 0.000000 34 H 4.435334 5.005937 4.923281 0.000000 35 H 2.822686 7.125951 4.725420 3.495774 0.000000 36 H 7.844052 8.817883 8.541735 5.242704 5.211692 37 H 9.100158 8.391436 9.217691 5.627004 6.805717 38 H 10.991588 9.111961 10.833807 7.003221 8.928574 39 H 9.426381 7.393553 9.452158 4.998794 8.072902 40 H 7.127050 6.506778 7.553152 2.756893 5.623713 41 H 3.366901 5.161810 4.103430 3.168200 4.521880 42 H 3.386795 7.816412 4.651713 6.930081 6.061910 43 H 2.135448 7.901023 3.968648 6.556969 4.570898 44 H 2.818306 5.160007 2.703241 3.631387 2.566304 45 H 4.112559 4.600467 3.799748 2.536931 3.068876 46 H 4.259890 7.383615 6.171630 2.653761 3.061275 47 H 4.434645 8.582879 6.759363 3.896679 2.513796 48 H 3.079044 7.835392 5.638525 3.748027 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.727042 2.458059 0.000000 39 H 6.291075 4.956791 4.302383 0.000000 40 H 4.746655 4.297492 4.956272 2.472722 0.000000 41 H 8.221644 8.793500 10.070470 7.341203 5.461845 42 H 11.094486 12.212373 13.881511 11.578854 9.512848 43 H 9.716348 11.121567 13.085431 11.533478 9.241230 44 H 5.987809 7.000919 8.947010 8.243630 6.076228 45 H 4.833515 5.444995 7.240932 6.599604 4.559975 46 H 5.818579 6.900629 8.477168 6.381465 4.041132 47 H 5.393728 7.007612 8.908080 7.554443 5.156252 48 H 6.714694 8.126295 9.937622 8.086881 5.700808 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471389 5.979412 4.534687 0.000000 45 H 4.538830 7.175899 6.085586 1.772361 0.000000 46 H 3.518029 6.438085 6.084763 4.762072 4.408655 47 H 4.912244 6.911916 6.008891 4.910536 4.851417 48 H 3.563479 5.174687 4.577234 4.425579 4.754902 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321114 0.0729817 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5293206235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4868665331 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000004 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3660 3658. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 1 cycles NFock= 1 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 0.000000037 0.000001443 0.000000842 2 9 0.000000324 0.000001736 0.000001171 3 9 -0.000001265 -0.000000140 -0.000000392 4 8 -0.000000317 -0.000000211 -0.000000232 5 7 0.000000903 -0.000000444 0.000000096 6 7 0.000001679 -0.000001024 0.000000421 7 7 0.000001582 -0.000001577 -0.000000121 8 7 -0.000000325 0.000000442 0.000000010 9 7 -0.000000165 -0.000003317 -0.000002069 10 6 0.000001626 -0.000000993 -0.000000564 11 6 0.000002015 0.000000069 0.000000235 12 6 0.000000881 0.000000116 0.000000371 13 6 -0.000000091 0.000000184 0.000000340 14 6 -0.000000442 0.000001138 0.000000567 15 6 -0.000001351 0.000001168 0.000000230 16 6 -0.000000162 0.000000923 0.000000437 17 6 0.000000177 0.000000885 0.000000608 18 6 -0.000000020 0.000000211 0.000000214 19 6 -0.000000225 -0.000002227 -0.000001375 20 6 -0.000000110 -0.000000414 -0.000000338 21 6 0.000000365 -0.000000636 -0.000000148 22 6 0.000000241 -0.000001316 -0.000000658 23 6 -0.000000122 -0.000001797 -0.000001055 24 6 -0.000000561 -0.000001583 -0.000001251 25 6 -0.000000438 -0.000000918 -0.000000708 26 6 -0.000000230 0.000000712 0.000000356 27 6 -0.000000590 0.000000198 -0.000000138 28 6 -0.000000801 0.000000393 -0.000000213 29 6 -0.000000562 0.000000907 0.000000449 30 6 -0.000000152 0.000001400 0.000000660 31 6 -0.000000024 0.000001282 0.000000718 32 1 0.000001801 -0.000002064 -0.000000532 33 1 0.000001393 0.000000070 0.000000616 34 1 -0.000000432 -0.000000229 -0.000000308 35 1 -0.000000175 0.000001608 0.000000858 36 1 0.000000268 0.000000976 0.000000696 37 1 0.000000666 -0.000000199 0.000000139 38 1 0.000000596 -0.000001396 -0.000000597 39 1 -0.000000886 -0.000002065 -0.000001558 40 1 -0.000000831 -0.000000862 -0.000000841 41 1 -0.000000850 -0.000000312 -0.000000444 42 1 -0.000000711 0.000001042 0.000000392 43 1 0.000000012 0.000001880 0.000001133 44 1 0.000001128 0.000000830 0.000000798 45 1 0.000000997 0.000000147 0.000000536 46 1 -0.000001686 0.000000805 -0.000000094 47 1 -0.000001635 0.000001719 0.000000449 48 1 -0.000001530 0.000001440 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000000961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000754 RMS 0.000000209 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= -1.06D-10 DEPred=-8.93D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 9.68D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00252 0.00324 0.00467 0.00841 Eigenvalues --- 0.00910 0.01096 0.01447 0.01671 0.01741 Eigenvalues --- 0.01835 0.01932 0.01972 0.02089 0.02126 Eigenvalues --- 0.02152 0.02161 0.02167 0.02205 0.02212 Eigenvalues --- 0.02222 0.02236 0.02248 0.02261 0.02267 Eigenvalues --- 0.02280 0.02323 0.02417 0.02511 0.02693 Eigenvalues --- 0.02895 0.03468 0.03722 0.04219 0.04661 Eigenvalues --- 0.05108 0.05498 0.05570 0.05727 0.05932 Eigenvalues --- 0.06408 0.06663 0.06982 0.08273 0.08484 Eigenvalues --- 0.09333 0.09860 0.09938 0.11299 0.12827 Eigenvalues --- 0.13428 0.15176 0.15209 0.15777 0.15936 Eigenvalues --- 0.15992 0.15998 0.16004 0.16010 0.16011 Eigenvalues --- 0.16029 0.16183 0.16274 0.18375 0.19359 Eigenvalues --- 0.20323 0.21352 0.21746 0.22208 0.22810 Eigenvalues --- 0.22950 0.23536 0.24009 0.24096 0.24294 Eigenvalues --- 0.24609 0.24998 0.25016 0.25253 0.25667 Eigenvalues --- 0.26120 0.26766 0.26950 0.28589 0.29351 Eigenvalues --- 0.29651 0.29999 0.31044 0.32007 0.32533 Eigenvalues --- 0.33766 0.34387 0.34541 0.34591 0.34709 Eigenvalues --- 0.34988 0.35215 0.35408 0.35479 0.35510 Eigenvalues --- 0.35550 0.35593 0.35663 0.35781 0.35975 Eigenvalues --- 0.36087 0.36443 0.37088 0.39208 0.39686 Eigenvalues --- 0.40317 0.41382 0.42251 0.42804 0.43624 Eigenvalues --- 0.45601 0.45840 0.46339 0.47014 0.47176 Eigenvalues --- 0.47644 0.47786 0.48085 0.48452 0.48809 Eigenvalues --- 0.49760 0.52339 0.53156 0.53978 0.55327 Eigenvalues --- 0.58694 0.59870 0.61045 0.65168 0.66810 Eigenvalues --- 0.73309 1.28488 1.58820 Eigenvalue 1 is 6.87D-06 Eigenvector: D15 D6 D16 D14 D7 1 -0.22517 -0.19275 -0.19077 -0.18079 -0.17419 D39 D101 D41 D76 D59 1 0.17280 0.16722 0.16695 -0.16656 0.16464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.34607086D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12814 0.12247 0.11813 0.54669 0.08457 Iteration 1 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86213 0.00000 0.00000 0.00000 0.00000 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92736 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 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-3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.124566D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992422 7.926262 6.674481 2 9 0 -2.012819 10.810195 2.836191 3 9 0 2.405691 9.478120 -0.005471 4 8 0 1.073161 8.394348 4.464425 5 7 0 1.118381 11.165208 5.087055 6 7 0 2.145391 10.901993 5.926400 7 7 0 2.710384 12.537581 4.470275 8 7 0 -0.510279 7.358259 6.485312 9 7 0 3.788277 4.284539 11.982187 10 6 0 3.071116 11.749475 5.517592 11 6 0 1.475768 12.135526 4.227531 12 6 0 -0.105451 10.395137 5.143031 13 6 0 -0.065143 9.168716 4.190195 14 6 0 -1.364590 8.317173 4.369817 15 6 0 -1.370799 7.101474 3.431846 16 6 0 -1.497898 7.857760 5.798257 17 6 0 -2.208671 7.236061 8.038987 18 6 0 -0.890099 7.008177 7.764562 19 6 0 2.997585 4.747227 11.271075 20 6 0 0.110571 6.431329 8.681489 21 6 0 -0.107800 6.401578 10.064138 22 6 0 0.833104 5.847189 10.916917 23 6 0 2.017929 5.319319 10.391287 24 6 0 2.251954 5.351869 9.012394 25 6 0 1.301715 5.905067 8.168327 26 6 0 0.058991 9.653600 2.748380 27 6 0 1.184431 9.329545 1.992916 28 6 0 1.307929 9.805465 0.697721 29 6 0 0.345568 10.605364 0.104154 30 6 0 -0.782872 10.935012 0.846551 31 6 0 -0.904609 10.458180 2.140364 32 1 0 4.038782 11.805477 5.995616 33 1 0 0.813994 12.512975 3.461323 34 1 0 0.913098 7.954409 5.318298 35 1 0 -2.220335 8.953365 4.133340 36 1 0 -2.757000 7.022372 8.944265 37 1 0 -1.011016 6.829461 10.485061 38 1 0 0.658660 5.829545 11.986529 39 1 0 3.171164 4.943535 8.608244 40 1 0 1.476982 5.926916 7.099249 41 1 0 1.959545 8.711337 2.425288 42 1 0 0.477171 10.960379 -0.910679 43 1 0 -1.567717 11.557575 0.433977 44 1 0 -0.945212 11.045640 4.896465 45 1 0 -0.213812 10.059732 6.174863 46 1 0 -0.489615 6.482501 3.612911 47 1 0 -2.265651 6.497504 3.598674 48 1 0 -1.362894 7.423534 2.388152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899914 0.000000 3 F 8.727522 5.419659 0.000000 4 O 4.651066 4.243906 4.788546 0.000000 5 N 5.468948 3.872575 5.516996 2.840313 0.000000 6 N 5.984290 5.181557 6.105920 3.094403 1.352232 7 N 7.657987 5.287981 5.430049 4.454987 2.190501 8 N 2.553320 5.243050 7.424753 2.768528 4.370414 9 N 9.349426 12.644610 13.137304 8.987720 10.100238 10 C 7.260980 5.823964 6.008832 4.044485 2.083243 11 C 6.608342 3.982784 5.083784 3.770229 1.344628 12 C 4.095763 3.021893 5.801192 2.419254 1.447035 13 C 4.035384 2.884653 4.878972 1.403776 2.488186 14 C 2.848529 2.997895 5.891177 2.440807 3.845892 15 C 3.718147 3.810722 5.632536 2.951387 5.044766 16 C 1.733800 4.213769 7.179612 2.945739 4.276673 17 C 1.718290 6.315210 9.541094 4.988942 5.934760 18 C 2.539867 6.324926 8.794104 4.082495 5.337036 19 C 8.192382 11.533040 12.243046 7.958352 9.108457 20 C 3.986411 7.605969 9.487560 4.750121 6.028703 21 C 4.704836 8.678031 10.824961 6.059916 6.997646 22 C 6.079100 9.900952 11.617024 6.941203 7.896202 23 C 6.761244 10.172322 11.204399 6.743595 7.944714 24 C 6.292600 9.280469 9.918239 5.597343 7.105504 25 C 4.975582 7.967314 8.988684 4.468517 6.098929 26 C 5.263942 2.374410 3.622359 2.357768 2.979374 27 C 6.429023 3.622961 2.346722 2.644869 3.598293 28 C 7.599084 4.075525 1.344141 4.029197 4.599031 29 C 7.841489 3.614964 2.350916 4.942666 5.073456 30 C 6.920943 2.342438 3.607688 4.794669 4.652916 31 C 5.597122 1.355072 4.064876 3.684052 3.643538 32 H 8.058970 6.898871 6.640528 4.772342 3.124767 33 H 6.771345 3.358738 4.874680 4.246936 2.133572 34 H 4.134381 4.783028 5.735158 0.973789 3.225654 35 H 2.847534 2.274528 6.229385 3.356968 4.116898 36 H 2.454458 7.225647 10.619880 6.051563 6.860011 37 H 4.432772 8.680730 11.346388 6.560542 7.243722 38 H 6.778236 10.755109 12.655918 7.958145 8.734036 39 H 7.115187 9.726663 9.764450 5.786273 7.437870 40 H 4.914609 7.361983 7.996911 3.632298 5.622919 41 H 6.572211 4.511510 2.587583 2.245939 3.716725 42 H 8.875730 4.501293 2.595320 5.985939 6.035388 43 H 7.359355 2.554863 4.506132 5.764092 5.387041 44 H 4.133149 2.332370 6.141225 3.360036 2.075823 45 H 3.538641 3.866052 6.737699 2.712084 2.044540 46 H 4.209714 4.653212 5.518082 2.611993 5.165898 47 H 3.468448 4.386868 6.610248 3.936396 5.954361 48 H 4.613102 3.477444 4.914569 3.344810 5.238409 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463521 6.423272 0.000000 9 N 9.119338 11.211751 7.625023 0.000000 10 C 1.319968 1.359453 5.748535 9.901038 0.000000 11 C 2.203669 1.320927 5.644842 11.274768 2.087685 12 C 2.436568 3.601610 3.344881 9.963663 3.473486 13 C 3.302290 4.373928 2.956935 9.970916 4.272987 14 C 4.628630 5.867483 2.474809 10.038045 5.724821 15 C 5.747202 6.876455 3.182780 10.375911 6.759057 16 C 4.749455 6.432254 1.302665 8.885524 6.008336 17 C 6.071239 8.064671 2.305076 7.760393 7.389485 18 C 5.268287 7.374965 1.379602 6.862489 6.574192 19 C 8.195909 10.345191 6.482756 1.159722 9.063081 20 C 5.631860 7.860004 2.463301 5.387842 6.859865 21 C 6.515481 8.768352 3.726289 4.831168 7.705621 22 C 7.223462 9.478645 4.871051 3.508521 8.306527 23 C 7.149665 9.361687 5.079936 2.595355 8.136891 24 C 6.351267 8.513252 4.247550 3.509865 7.335804 25 C 5.541416 7.723352 2.868385 4.832663 6.656896 26 C 4.001420 4.279270 4.422366 11.313602 4.597187 27 C 4.343769 4.330974 5.190340 11.489892 4.673219 28 C 5.407662 4.864515 6.541476 12.805152 5.488093 29 C 6.101303 5.328116 7.210779 13.888583 6.167893 30 C 5.863504 5.282276 6.683045 13.752330 6.110254 31 C 4.881961 4.777088 5.351969 12.529904 5.373966 32 H 2.099048 2.151112 6.380557 9.615940 1.080750 33 H 3.231792 2.148228 6.121217 12.213051 3.147344 34 H 3.252166 4.995482 1.934766 8.132774 4.370272 35 H 5.106053 6.105089 3.316689 10.931868 6.142787 36 H 6.942076 8.962500 3.347690 7.717859 8.249517 37 H 6.879667 9.088955 4.065508 5.634822 8.096053 38 H 8.041471 10.281118 5.828102 3.490210 9.094649 39 H 6.614206 8.660522 4.887817 3.492649 7.475490 40 H 5.154972 7.220365 2.524850 5.646465 6.240600 41 H 4.134162 4.402939 4.941118 10.689954 4.475289 42 H 7.037898 6.035683 8.285590 14.891482 6.976667 43 H 6.662107 5.962739 7.441175 14.660998 6.884674 44 H 3.260863 3.971260 4.038611 10.877769 4.124570 45 H 2.517335 4.194791 2.735366 9.115623 3.752064 46 H 5.641578 6.902105 3.003009 9.652780 6.636839 47 H 6.653956 7.874207 3.486388 10.574996 7.729588 48 H 6.076754 6.861508 4.185443 11.332844 6.940288 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 C 3.343316 1.553586 0.000000 14 C 4.761062 2.549750 1.563954 0.000000 15 C 5.837614 3.921412 2.559945 1.535497 0.000000 16 C 5.441429 2.967576 2.521359 1.506410 2.487574 17 C 7.218521 4.773872 4.810724 3.917152 4.684645 18 C 6.663155 4.354262 4.257297 3.669183 4.360299 19 C 10.320582 8.892729 8.892060 8.910693 9.277865 20 C 7.364739 5.317812 5.262688 4.931837 5.495663 21 C 8.333777 6.337650 6.493233 6.137941 6.787660 22 C 9.203483 7.409620 7.555672 7.334521 7.902956 23 C 9.205787 7.603740 7.590164 7.529054 7.943134 24 C 8.337589 6.779667 6.571976 6.589836 6.879533 25 C 7.374198 5.594037 5.324025 5.230307 5.568480 26 C 3.217935 2.512225 1.526222 2.538047 3.004125 27 C 3.598876 3.566862 2.532851 3.629334 3.682935 28 C 4.232838 4.701717 3.806331 4.779296 4.686425 29 C 4.541033 5.063388 4.350675 5.133843 5.128029 30 C 4.239542 4.382934 3.849012 4.427740 4.661053 31 C 3.582730 3.107835 2.563050 3.125053 3.626669 32 H 3.131149 4.459891 5.201370 6.633847 7.613417 33 H 1.080503 2.856354 3.533865 4.814182 5.835968 34 H 4.357535 2.650530 1.924607 2.493807 3.082593 35 H 4.878135 2.751530 2.166670 1.092228 2.154833 36 H 8.142988 5.731983 5.869759 4.953876 5.684591 37 H 8.572929 6.486245 6.781749 6.303531 7.067622 38 H 10.031706 8.262079 8.512155 8.264147 8.883643 39 H 8.590097 7.243195 6.917008 7.065321 7.216732 40 H 6.840585 5.127951 4.620607 4.608433 4.789498 41 H 3.899640 3.805985 2.724602 3.871232 3.833537 42 H 5.364640 6.107893 5.433514 6.185650 6.096200 43 H 4.897742 5.066032 4.698250 5.102187 5.374275 44 H 2.737969 1.090480 2.190018 2.810297 4.228791 45 H 3.309941 1.090374 2.180577 2.760252 4.196909 46 H 6.016410 4.218717 2.780141 2.168988 1.091969 47 H 6.795659 4.716253 3.511055 2.172042 1.092416 48 H 5.800361 4.242752 2.824389 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735407 6.614060 5.702772 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717052 3.035006 2.503598 3.719810 1.400103 22 C 5.972993 4.411785 3.775535 2.453634 2.420829 23 C 6.316695 5.203015 4.267147 1.435633 2.792488 24 C 5.538191 4.939117 3.764696 2.454220 2.420797 25 C 4.155487 3.756473 2.486750 3.720701 1.399683 26 C 3.866613 6.243181 5.749880 10.263730 6.751850 27 C 4.882791 7.242291 6.557767 10.505683 7.368164 28 C 6.138541 8.535953 7.911788 11.842150 8.749801 29 C 6.585628 8.990990 8.552688 12.886081 9.541932 30 C 5.873681 8.212568 7.955527 12.698474 9.081170 31 C 4.527069 6.846632 6.598055 11.454780 7.748060 32 H 6.802811 8.005348 7.101910 8.873188 7.178177 33 H 5.698870 7.611657 7.191981 11.227962 8.045579 34 H 2.460203 4.202810 3.182936 7.075780 3.778211 35 H 2.119956 4.266538 4.328863 9.791095 5.699074 36 H 3.490068 1.079748 2.208443 6.611019 2.939616 37 H 4.822922 2.753721 2.729043 4.585018 2.160864 38 H 6.859964 5.077693 4.648960 2.674669 3.403797 39 H 6.179714 5.875573 4.633400 2.675694 3.403840 40 H 3.777651 4.022562 2.686045 4.594348 2.150581 41 H 4.905041 7.145914 6.287215 9.748828 6.910659 42 H 7.650945 10.058867 9.630635 13.905066 10.613971 43 H 6.516825 8.770546 8.654113 13.589169 9.854771 44 H 3.358759 5.097515 4.952790 9.790368 6.060771 45 H 2.576700 3.927790 3.506636 8.031634 4.421957 46 H 2.771950 4.807614 4.203918 8.591811 5.104245 47 H 2.697760 4.501676 4.416735 9.467357 5.611222 48 H 3.440290 5.716854 5.413118 10.250986 6.539240 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788637 2.426043 1.398990 0.000000 25 C 2.413992 2.788852 2.407823 1.386157 0.000000 26 C 8.007733 9.045055 9.002081 7.908973 6.706093 27 C 8.682596 9.585824 9.343942 8.138463 7.062329 28 C 10.065809 10.969293 10.704897 9.479425 8.427520 29 C 10.820288 11.823441 11.686067 10.516190 9.382851 30 C 10.294254 11.397789 11.422893 10.347108 9.124377 31 C 8.937400 10.065226 10.150214 9.124862 7.869882 32 H 7.934050 8.366408 8.091726 7.344574 6.857627 33 H 9.044116 10.000947 10.060941 9.174070 8.127619 34 H 5.096716 5.982584 5.822334 4.712972 3.531783 35 H 6.793290 8.061559 8.386362 7.535072 6.162635 36 H 2.942407 4.261603 5.272021 5.280610 4.280610 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243843 9.032164 8.658310 7.400101 6.425760 42 H 11.898381 12.890439 12.725169 11.535710 10.424221 43 H 11.020693 12.176391 12.284979 11.255662 10.000233 44 H 6.998101 8.150592 8.471365 7.718923 6.494555 45 H 5.340392 6.428735 6.725356 6.024580 4.850975 46 H 6.463022 7.449947 7.320324 6.160271 4.928905 47 H 6.816725 7.973824 8.116450 7.143500 5.827419 48 H 7.844770 8.946905 8.939119 7.825567 6.543417 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428751 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384247 32 H 5.569008 5.504468 6.286915 7.056162 7.107666 33 H 3.042095 3.525290 3.900267 3.889600 3.446300 34 H 3.197065 3.608709 4.993198 5.876814 5.635319 35 H 2.757494 4.039227 4.997820 5.054433 4.098318 36 H 7.296723 8.317402 9.605974 10.030519 9.207546 37 H 8.305234 9.120686 10.489334 11.129285 10.478954 38 H 10.016307 10.601826 11.986103 12.810047 12.338676 39 H 8.136851 8.182099 9.470289 10.599993 10.572420 40 H 5.901604 6.143134 7.486740 8.491132 8.323713 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749631 3.988854 4.923834 4.982590 4.054676 45 H 3.461236 4.469556 5.690293 6.120794 5.429627 46 H 3.332305 3.678651 4.771959 5.477856 5.250105 47 H 4.010973 4.743625 5.668211 5.992049 5.428102 48 H 2.669216 3.205924 3.957833 4.273117 3.878587 31 32 33 34 35 31 C 0.000000 32 H 6.412121 0.000000 33 H 2.986756 4.162024 0.000000 34 H 4.435334 5.005935 4.923281 0.000000 35 H 2.822686 7.125950 4.725418 3.495774 0.000000 36 H 7.844055 8.817896 8.541743 5.242704 5.211693 37 H 9.100159 8.391443 9.217694 5.627003 6.805716 38 H 10.991589 9.111972 10.833812 7.003220 8.928574 39 H 9.426383 7.393568 9.452167 4.998797 8.072903 40 H 7.127052 6.506789 7.553160 2.756897 5.623714 41 H 3.366901 5.161799 4.103426 3.168201 4.521882 42 H 3.386795 7.816403 4.651710 6.930082 6.061911 43 H 2.135448 7.901019 3.968647 6.556968 4.570898 44 H 2.818307 5.160008 2.703241 3.631386 2.566303 45 H 4.112559 4.600468 3.799748 2.536929 3.068876 46 H 4.259887 7.383613 6.171628 2.653764 3.061275 47 H 4.434643 8.582877 6.759361 3.896681 2.513797 48 H 3.079041 7.835389 5.638523 3.748029 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.727044 2.458059 0.000000 39 H 6.291073 4.956791 4.302383 0.000000 40 H 4.746653 4.297492 4.956272 2.472722 0.000000 41 H 8.221646 8.793499 10.070470 7.341206 5.461848 42 H 11.094488 12.212373 13.881511 11.578856 9.512850 43 H 9.716350 11.121568 13.085432 11.533480 9.241232 44 H 5.987816 7.000921 8.947014 8.243636 6.076233 45 H 4.833524 5.444997 7.240936 6.599612 4.559982 46 H 5.818576 6.900628 8.477167 6.381462 4.041130 47 H 5.393723 7.007612 8.908079 7.554440 5.156248 48 H 6.714691 8.126295 9.937622 8.086879 5.700807 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471387 5.979411 4.534687 0.000000 45 H 4.538828 7.175898 6.085587 1.772361 0.000000 46 H 3.518032 6.438085 6.084760 4.762071 4.408655 47 H 4.912248 6.911917 6.008889 4.910536 4.851418 48 H 3.563484 5.174688 4.577231 4.425578 4.754903 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321114 0.0729817 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5291544856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4867003922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000004 0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2367 81. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2405 73. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 2 cycles NFock= 2 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 0.000000148 0.000001675 0.000000909 2 9 0.000000331 0.000001753 0.000001233 3 9 -0.000001323 -0.000000106 -0.000000405 4 8 -0.000000344 -0.000000059 -0.000000349 5 7 0.000000646 -0.000000325 0.000000145 6 7 0.000001842 -0.000001365 0.000000325 7 7 0.000001303 -0.000001362 0.000000533 8 7 -0.000000279 0.000000131 -0.000000029 9 7 -0.000000136 -0.000002927 -0.000001833 10 6 0.000001756 -0.000000950 -0.000000842 11 6 0.000002488 0.000000096 -0.000000164 12 6 0.000000742 0.000000094 0.000000374 13 6 -0.000000054 0.000000152 0.000000286 14 6 -0.000000524 0.000001095 0.000000576 15 6 -0.000001308 0.000001172 0.000000255 16 6 -0.000000348 0.000000871 0.000000376 17 6 0.000000219 0.000000896 0.000000582 18 6 -0.000000010 0.000000181 0.000000179 19 6 -0.000000117 -0.000002541 -0.000001431 20 6 -0.000000093 -0.000000503 -0.000000372 21 6 0.000000336 -0.000000658 -0.000000251 22 6 0.000000231 -0.000001266 -0.000000608 23 6 -0.000000153 -0.000001750 -0.000001152 24 6 -0.000000492 -0.000001606 -0.000001218 25 6 -0.000000613 -0.000000931 -0.000000736 26 6 -0.000000291 0.000000631 0.000000364 27 6 -0.000000630 0.000000144 -0.000000179 28 6 -0.000000735 0.000000379 -0.000000260 29 6 -0.000000569 0.000000916 0.000000514 30 6 -0.000000150 0.000001462 0.000000710 31 6 -0.000000034 0.000001354 0.000000672 32 1 0.000001746 -0.000002103 -0.000000501 33 1 0.000001351 0.000000053 0.000000648 34 1 -0.000000389 -0.000000369 -0.000000255 35 1 -0.000000141 0.000001597 0.000000857 36 1 0.000000256 0.000001039 0.000000719 37 1 0.000000653 -0.000000219 0.000000102 38 1 0.000000621 -0.000001370 -0.000000600 39 1 -0.000000883 -0.000002020 -0.000001520 40 1 -0.000000843 -0.000000865 -0.000000835 41 1 -0.000000841 -0.000000372 -0.000000459 42 1 -0.000000706 0.000001069 0.000000398 43 1 0.000000048 0.000001911 0.000001163 44 1 0.000001134 0.000000885 0.000000837 45 1 0.000001025 0.000000109 0.000000563 46 1 -0.000001687 0.000000785 -0.000000114 47 1 -0.000001639 0.000001724 0.000000458 48 1 -0.000001544 0.000001492 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002927 RMS 0.000000969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000734 RMS 0.000000118 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= -1.61D-10 DEPred=-7.12D-12 R= 2.25D+01 Trust test= 2.25D+01 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00264 0.00441 0.00520 0.00768 Eigenvalues --- 0.01121 0.01299 0.01572 0.01639 0.01742 Eigenvalues --- 0.01847 0.01892 0.01993 0.02072 0.02132 Eigenvalues --- 0.02152 0.02158 0.02163 0.02182 0.02207 Eigenvalues --- 0.02216 0.02242 0.02245 0.02263 0.02272 Eigenvalues --- 0.02294 0.02297 0.02490 0.02637 0.02684 Eigenvalues --- 0.03076 0.03509 0.03798 0.04032 0.04646 Eigenvalues --- 0.04892 0.05491 0.05516 0.05602 0.06003 Eigenvalues --- 0.06087 0.06744 0.06792 0.07551 0.08051 Eigenvalues --- 0.08566 0.09292 0.09804 0.10947 0.12937 Eigenvalues --- 0.14407 0.14453 0.15468 0.15708 0.15925 Eigenvalues --- 0.15966 0.16002 0.16005 0.16006 0.16023 Eigenvalues --- 0.16025 0.16232 0.16317 0.18175 0.18644 Eigenvalues --- 0.19490 0.21230 0.21774 0.21879 0.22766 Eigenvalues --- 0.23109 0.23316 0.23780 0.23949 0.24469 Eigenvalues --- 0.24629 0.24956 0.25019 0.25685 0.25899 Eigenvalues --- 0.26251 0.26580 0.26992 0.29158 0.29349 Eigenvalues --- 0.29817 0.30197 0.31816 0.31836 0.32576 Eigenvalues --- 0.34201 0.34358 0.34536 0.34601 0.34765 Eigenvalues --- 0.35065 0.35269 0.35411 0.35486 0.35561 Eigenvalues --- 0.35601 0.35625 0.35740 0.35876 0.36018 Eigenvalues --- 0.36276 0.36653 0.37127 0.37825 0.39427 Eigenvalues --- 0.40282 0.41521 0.42143 0.42990 0.43520 Eigenvalues --- 0.45155 0.45773 0.46230 0.46425 0.47085 Eigenvalues --- 0.47614 0.47955 0.48245 0.48493 0.48563 Eigenvalues --- 0.49492 0.49728 0.53139 0.53808 0.54082 Eigenvalues --- 0.56677 0.58271 0.60231 0.63339 0.68542 Eigenvalues --- 0.76266 1.03750 1.29175 Eigenvalue 1 is 1.47D-05 Eigenvector: D19 D59 D62 D58 D61 1 -0.24754 -0.22654 -0.21751 -0.21006 -0.20103 D17 D56 D16 D55 D57 1 -0.18709 -0.18564 -0.17387 -0.16917 -0.16690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-8.16076640D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.07502 0.07910 0.12014 -0.00616 0.73191 Iteration 1 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.149430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992419 7.926267 6.674480 2 9 0 -2.012817 10.810200 2.836191 3 9 0 2.405686 9.478107 -0.005474 4 8 0 1.073163 8.394353 4.464425 5 7 0 1.118381 11.165210 5.087056 6 7 0 2.145391 10.901999 5.926404 7 7 0 2.710383 12.537584 4.470278 8 7 0 -0.510279 7.358255 6.485310 9 7 0 3.788278 4.284543 11.982193 10 6 0 3.071115 11.749481 5.517596 11 6 0 1.475771 12.135527 4.227529 12 6 0 -0.105452 10.395139 5.143034 13 6 0 -0.065142 9.168720 4.190196 14 6 0 -1.364590 8.317177 4.369818 15 6 0 -1.370802 7.101482 3.431841 16 6 0 -1.497896 7.857762 5.798256 17 6 0 -2.208671 7.236058 8.038985 18 6 0 -0.890099 7.008172 7.764561 19 6 0 2.997588 4.747230 11.271079 20 6 0 0.110571 6.431324 8.681488 21 6 0 -0.107801 6.401571 10.064137 22 6 0 0.833103 5.847185 10.916917 23 6 0 2.017931 5.319318 10.391288 24 6 0 2.251957 5.351867 9.012396 25 6 0 1.301717 5.905064 8.168328 26 6 0 0.058993 9.653603 2.748381 27 6 0 1.184431 9.329543 1.992917 28 6 0 1.307927 9.805457 0.697718 29 6 0 0.345565 10.605355 0.104151 30 6 0 -0.782872 10.935010 0.846550 31 6 0 -0.904607 10.458183 2.140364 32 1 0 4.038779 11.805486 5.995622 33 1 0 0.813996 12.512970 3.461319 34 1 0 0.913099 7.954413 5.318297 35 1 0 -2.220333 8.953372 4.133344 36 1 0 -2.757003 7.022370 8.944261 37 1 0 -1.011018 6.829451 10.485059 38 1 0 0.658659 5.829540 11.986529 39 1 0 3.171168 4.943536 8.608246 40 1 0 1.476986 5.926914 7.099250 41 1 0 1.959545 8.711336 2.425289 42 1 0 0.477165 10.960365 -0.910684 43 1 0 -1.567716 11.557572 0.433973 44 1 0 -0.945212 11.045643 4.896469 45 1 0 -0.213808 10.059732 6.174866 46 1 0 -0.489617 6.482509 3.612899 47 1 0 -2.265652 6.497509 3.598675 48 1 0 -1.362906 7.423545 2.388149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899914 0.000000 3 F 8.727516 5.419659 0.000000 4 O 4.651064 4.243906 4.788543 0.000000 5 N 5.468944 3.872574 5.517004 2.840311 0.000000 6 N 5.984287 5.181557 6.105932 3.094405 1.352233 7 N 7.657983 5.287978 5.430065 4.454985 2.190501 8 N 2.553319 5.243054 7.424750 2.768531 4.370419 9 N 9.349429 12.644614 13.137307 8.987726 10.100240 10 C 7.260977 5.823963 6.008847 4.044486 2.083244 11 C 6.608340 3.982782 5.083792 3.770225 1.344629 12 C 4.095758 3.021894 5.801199 2.419254 1.447036 13 C 4.035382 2.884653 4.878971 1.403775 2.488184 14 C 2.848527 2.997895 5.891173 2.440808 3.845890 15 C 3.718147 3.810718 5.632526 2.951391 5.044765 16 C 1.733799 4.213771 7.179608 2.945739 4.276673 17 C 1.718290 6.315213 9.541090 4.988943 5.934762 18 C 2.539867 6.324931 8.794102 4.082497 5.337040 19 C 8.192385 11.533044 12.243047 7.958357 9.108459 20 C 3.986412 7.605974 9.487558 4.750125 6.028707 21 C 4.704837 8.678036 10.824960 6.059920 6.997651 22 C 6.079101 9.900956 11.617024 6.941206 7.896206 23 C 6.761246 10.172326 11.204399 6.743599 7.944717 24 C 6.292603 9.280474 9.918239 5.597348 7.105508 25 C 4.975585 7.967319 8.988683 4.468522 6.098933 26 C 5.263940 2.374410 3.622360 2.357766 2.979373 27 C 6.429020 3.622961 2.346722 2.644866 3.598295 28 C 7.599080 4.075526 1.344140 4.029195 4.599037 29 C 7.841484 3.614964 2.350916 4.942663 5.073462 30 C 6.920940 2.342437 3.607688 4.794666 4.652918 31 C 5.597121 1.355072 4.064876 3.684051 3.643537 32 H 8.058966 6.898870 6.640545 4.772345 3.124767 33 H 6.771340 3.358732 4.874682 4.246928 2.133571 34 H 4.134380 4.783028 5.735155 0.973788 3.225653 35 H 2.847531 2.274529 6.229384 3.356968 4.116893 36 H 2.454456 7.225649 10.619876 6.051564 6.860012 37 H 4.432772 8.680735 11.346389 6.560546 7.243728 38 H 6.778236 10.755112 12.655919 7.958148 8.734040 39 H 7.115190 9.726668 9.764450 5.786278 7.437872 40 H 4.914613 7.361989 7.996910 3.632304 5.622924 41 H 6.572207 4.511511 2.587584 2.245936 3.716727 42 H 8.875724 4.501292 2.595321 5.985936 6.035396 43 H 7.359354 2.554863 4.506131 5.764091 5.387044 44 H 4.133145 2.332372 6.141233 3.360036 2.075822 45 H 3.538639 3.866056 6.737703 2.712082 2.044540 46 H 4.209719 4.653206 5.518062 2.611996 5.165897 47 H 3.468445 4.386868 6.610239 3.936398 5.954359 48 H 4.613099 3.477436 4.914565 3.344821 5.238411 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.463528 6.423276 0.000000 9 N 9.119341 11.211754 7.625026 0.000000 10 C 1.319968 1.359452 5.748541 9.901043 0.000000 11 C 2.203670 1.320926 5.644847 11.274771 2.087685 12 C 2.436569 3.601611 3.344884 9.963665 3.473488 13 C 3.302292 4.373927 2.956937 9.970920 4.272988 14 C 4.628632 5.867481 2.474810 10.038050 5.724822 15 C 5.747207 6.876455 3.182782 10.375923 6.759060 16 C 4.749457 6.432253 1.302665 8.885528 6.008337 17 C 6.071241 8.064672 2.305075 7.760395 7.389488 18 C 5.268292 7.374969 1.379602 6.862491 6.574198 19 C 8.195911 10.345192 6.482759 1.159721 9.063084 20 C 5.631866 7.860008 2.463302 5.387843 6.859871 21 C 6.515486 8.768357 3.726290 4.831168 7.705627 22 C 7.223466 9.478649 4.871052 3.508521 8.306531 23 C 7.149668 9.361689 5.079939 2.595355 8.136896 24 C 6.351272 8.513255 4.247552 3.509866 7.335810 25 C 5.541422 7.723356 2.868387 4.832664 6.656903 26 C 4.001422 4.279270 4.422367 11.313605 4.597188 27 C 4.343775 4.330979 5.190339 11.489895 4.673226 28 C 5.407671 4.864526 6.541475 12.805156 5.488104 29 C 6.101311 5.328127 7.210778 13.888586 6.167903 30 C 5.863509 5.282280 6.683046 13.752333 6.110258 31 C 4.881963 4.777087 5.351972 12.529908 5.373966 32 H 2.099047 2.151111 6.380564 9.615944 1.080749 33 H 3.231793 2.148229 6.121218 12.213053 3.147344 34 H 3.252169 4.995481 1.934769 8.132780 4.370274 35 H 5.106051 6.105085 3.316689 10.931871 6.142785 36 H 6.942078 8.962501 3.347689 7.717864 8.249519 37 H 6.879673 9.088961 4.065509 5.634821 8.096061 38 H 8.041475 10.281121 5.828104 3.490208 9.094654 39 H 6.614209 8.660524 4.887820 3.492652 7.475494 40 H 5.154978 7.220369 2.524853 5.646467 6.240606 41 H 4.134168 4.402944 4.941117 10.689957 4.475296 42 H 7.037909 6.035697 8.285588 14.891486 6.976680 43 H 6.662112 5.962743 7.441177 14.661003 6.884679 44 H 3.260863 3.971260 4.038615 10.877770 4.124569 45 H 2.517334 4.194791 2.735369 9.115621 3.752063 46 H 5.641583 6.902104 3.003016 9.652799 6.636843 47 H 6.653958 7.874207 3.486385 10.575002 7.729589 48 H 6.076763 6.861512 4.185447 11.332860 6.940296 11 12 13 14 15 11 C 0.000000 12 C 2.523364 0.000000 13 C 3.343314 1.553586 0.000000 14 C 4.761060 2.549749 1.563955 0.000000 15 C 5.837611 3.921411 2.559946 1.535497 0.000000 16 C 5.441429 2.967575 2.521360 1.506409 2.487575 17 C 7.218525 4.773872 4.810725 3.917152 4.684646 18 C 6.663160 4.354264 4.257300 3.669185 4.360303 19 C 10.320584 8.892731 8.892063 8.910697 9.277876 20 C 7.364744 5.317815 5.262691 4.931840 5.495668 21 C 8.333783 6.337653 6.493236 6.137942 6.787665 22 C 9.203488 7.409622 7.555674 7.334523 7.902963 23 C 9.205790 7.603741 7.590167 7.529058 7.943143 24 C 8.337593 6.779670 6.571980 6.589840 6.879543 25 C 7.374202 5.594041 5.324029 5.230311 5.568490 26 C 3.217931 2.512227 1.526221 2.538046 3.004123 27 C 3.598876 3.566866 2.532850 3.629332 3.682930 28 C 4.232843 4.701723 3.806331 4.779293 4.686417 29 C 4.541039 5.063393 4.350674 5.133839 5.128018 30 C 4.239543 4.382937 3.849011 4.427738 4.661044 31 C 3.582727 3.107837 2.563050 3.125053 3.626664 32 H 3.131149 4.459892 5.201372 6.633848 7.613422 33 H 1.080503 2.856354 3.533858 4.814175 5.835958 34 H 4.357533 2.650530 1.924606 2.493807 3.082597 35 H 4.878131 2.751525 2.166670 1.092228 2.154833 36 H 8.142992 5.731982 5.869759 4.953874 5.684592 37 H 8.572937 6.486248 6.781752 6.303532 7.067625 38 H 10.031711 8.262080 8.512157 8.264149 8.883649 39 H 8.590098 7.243197 6.917011 7.065325 7.216744 40 H 6.840589 5.127955 4.620613 4.608439 4.789509 41 H 3.899639 3.805988 2.724602 3.871231 3.833535 42 H 5.364648 6.107899 5.433513 6.185645 6.096186 43 H 4.897745 5.066036 4.698250 5.102185 5.374265 44 H 2.737971 1.090480 2.190020 2.810297 4.228790 45 H 3.309944 1.090374 2.180578 2.760253 4.196911 46 H 6.016405 4.218717 2.780140 2.168988 1.091969 47 H 6.795656 4.716252 3.511055 2.172042 1.092417 48 H 5.800361 4.242754 2.824394 2.173843 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226561 1.365970 0.000000 19 C 7.735410 6.614063 5.702774 0.000000 20 C 3.596515 2.537576 1.474737 4.228122 0.000000 21 C 4.717054 3.035006 2.503598 3.719811 1.400103 22 C 5.972995 4.411786 3.775535 2.453635 2.420829 23 C 6.316698 5.203017 4.267149 1.435634 2.792489 24 C 5.538194 4.939120 3.764698 2.454221 2.420797 25 C 4.155490 3.756474 2.486751 3.720702 1.399683 26 C 3.866612 6.243181 5.749882 10.263733 6.751852 27 C 4.882789 7.242289 6.557767 10.505685 7.368164 28 C 6.138538 8.535952 7.911788 11.842152 8.749801 29 C 6.585625 8.990988 8.552688 12.886083 9.541932 30 C 5.873680 8.212568 7.955528 12.698476 9.081172 31 C 4.527069 6.846634 6.598058 11.454783 7.748063 32 H 6.802812 8.005351 7.101916 8.873190 7.178184 33 H 5.698867 7.611658 7.191984 11.227962 8.045582 34 H 2.460203 4.202812 3.182939 7.075785 3.778215 35 H 2.119955 4.266536 4.328864 9.791098 5.699075 36 H 3.490068 1.079748 2.208444 6.611025 2.939619 37 H 4.822924 2.753721 2.729043 4.585019 2.160865 38 H 6.859966 5.077694 4.648961 2.674669 3.403797 39 H 6.179718 5.875575 4.633402 2.675695 3.403841 40 H 3.777656 4.022565 2.686047 4.594349 2.150581 41 H 4.905038 7.145912 6.287214 9.748829 6.910658 42 H 7.650941 10.058864 9.630634 13.905068 10.613971 43 H 6.516825 8.770548 8.654116 13.589173 9.854774 44 H 3.358760 5.097516 4.952793 9.790369 6.060775 45 H 2.576701 3.927792 3.506639 8.031633 4.421959 46 H 2.771955 4.807622 4.203927 8.591828 5.104258 47 H 2.697757 4.501672 4.416733 9.467363 5.611222 48 H 3.440291 5.716854 5.413122 10.251001 6.539248 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407704 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413991 2.788851 2.407824 1.386158 0.000000 26 C 8.007735 9.045057 9.002083 7.908976 6.706096 27 C 8.682596 9.585824 9.343943 8.138464 7.062330 28 C 10.065810 10.969294 10.704898 9.479426 8.427521 29 C 10.820289 11.823442 11.686068 10.516191 9.382852 30 C 10.294256 11.397791 11.422894 10.347111 9.124379 31 C 8.937403 10.065228 10.150217 9.124865 7.869886 32 H 7.934056 8.366413 8.091730 7.344580 6.857634 33 H 9.044120 10.000950 10.060942 9.174070 8.127621 34 H 5.096720 5.982588 5.822338 4.712977 3.531789 35 H 6.793290 8.061559 8.386364 7.535075 6.162638 36 H 2.942411 4.261607 5.272026 5.280615 4.280613 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083984 2.147769 40 H 3.395203 3.872405 3.391063 2.142751 1.083570 41 H 8.243842 9.032164 8.658310 7.400102 6.425760 42 H 11.898382 12.890440 12.725170 11.535712 10.424222 43 H 11.020696 12.176394 12.284982 11.255665 10.000236 44 H 6.998103 8.150593 8.471366 7.718926 6.494559 45 H 5.340394 6.428734 6.725355 6.024580 4.850976 46 H 6.463034 7.449960 7.320339 6.160287 4.928920 47 H 6.816724 7.973824 8.116453 7.143505 5.827421 48 H 7.844777 8.946914 8.939132 7.825582 6.543430 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824873 2.428751 1.385027 0.000000 30 C 2.442888 2.786029 2.381067 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393899 1.384247 32 H 5.569010 5.504474 6.286927 7.056172 7.107671 33 H 3.042086 3.525284 3.900267 3.889601 3.446297 34 H 3.197063 3.608705 4.993195 5.876811 5.635317 35 H 2.757494 4.039227 4.997819 5.054432 4.098317 36 H 7.296722 8.317399 9.605972 10.030516 9.207544 37 H 8.305236 9.120687 10.489336 11.129287 10.478957 38 H 10.016308 10.601827 11.986105 12.810048 12.338678 39 H 8.136853 8.182100 9.470290 10.599993 10.572422 40 H 5.901608 6.143135 7.486741 8.491133 8.323716 41 H 2.145776 1.081632 2.146208 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162453 43 H 3.409950 3.868944 3.377690 2.162439 1.083413 44 H 2.749634 3.988859 4.923841 4.982597 4.054682 45 H 3.461237 4.469558 5.690297 6.120799 5.429632 46 H 3.332297 3.678638 4.771941 5.477837 5.250090 47 H 4.010973 4.743622 5.668204 5.992041 5.428098 48 H 2.669218 3.205927 3.957829 4.273106 3.878576 31 32 33 34 35 31 C 0.000000 32 H 6.412122 0.000000 33 H 2.986748 4.162025 0.000000 34 H 4.435333 5.005938 4.923274 0.000000 35 H 2.822687 7.125947 4.725411 3.495773 0.000000 36 H 7.844055 8.817898 8.541743 5.242706 5.211689 37 H 9.100162 8.391450 9.217700 5.627007 6.805716 38 H 10.991592 9.111976 10.833816 7.003224 8.928574 39 H 9.426387 7.393572 9.452166 4.998802 8.072907 40 H 7.127057 6.506796 7.553160 2.756903 5.623719 41 H 3.366901 5.161807 4.103420 3.168198 4.521882 42 H 3.386794 7.816418 4.651714 6.930078 6.061909 43 H 2.135448 7.901024 3.968647 6.556967 4.570898 44 H 2.818310 5.160007 2.703242 3.631386 2.566299 45 H 4.112563 4.600466 3.799750 2.536927 3.068874 46 H 4.259878 7.383619 6.171616 2.653770 3.061276 47 H 4.434642 8.582880 6.759354 3.896681 2.513799 48 H 3.079036 7.835399 5.638514 3.748038 2.474118 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.727047 2.458059 0.000000 39 H 6.291078 4.956792 4.302383 0.000000 40 H 4.746657 4.297493 4.956272 2.472722 0.000000 41 H 8.221644 8.793500 10.070470 7.341206 5.461848 42 H 11.094485 12.212375 13.881513 11.578856 9.512850 43 H 9.716350 11.121572 13.085436 11.533483 9.241236 44 H 5.987815 7.000924 8.947015 8.243639 6.076239 45 H 4.833524 5.445000 7.240935 6.599611 4.559984 46 H 5.818583 6.900639 8.477180 6.381479 4.041146 47 H 5.393718 7.007609 8.908079 7.554446 5.156253 48 H 6.714690 8.126299 9.937629 8.086896 5.700822 41 42 43 44 45 41 H 0.000000 42 H 4.287692 0.000000 43 H 4.950552 2.519186 0.000000 44 H 4.471391 5.979420 4.534694 0.000000 45 H 4.538829 7.175904 6.085593 1.772363 0.000000 46 H 3.518022 6.438064 6.084746 4.762070 4.408659 47 H 4.912246 6.911906 6.008884 4.910535 4.851418 48 H 3.563491 5.174675 4.577219 4.425578 4.754907 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321113 0.0729816 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5287281807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4862740927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000002 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3040 2470. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000000397 0.000001332 0.000001231 2 9 0.000000400 0.000001836 0.000001298 3 9 -0.000000816 -0.000000171 -0.000000633 4 8 -0.000000212 -0.000000362 -0.000000143 5 7 0.000001948 0.000000024 0.000000370 6 7 0.000000747 -0.000000685 -0.000000768 7 7 0.000002681 -0.000000339 -0.000001076 8 7 -0.000000064 0.000000555 -0.000000229 9 7 0.000000439 -0.000003194 -0.000001474 10 6 0.000001571 -0.000002132 0.000000546 11 6 -0.000000136 -0.000001379 0.000001256 12 6 0.000002183 0.000000510 0.000000084 13 6 -0.000000818 0.000000546 0.000000632 14 6 -0.000000413 0.000001223 -0.000000021 15 6 -0.000001614 0.000000890 0.000000530 16 6 0.000000401 0.000000261 0.000001135 17 6 0.000000177 0.000001215 0.000000208 18 6 0.000000058 0.000000222 -0.000000249 19 6 -0.000001170 -0.000002185 -0.000002132 20 6 -0.000000366 -0.000000426 -0.000000423 21 6 0.000000276 -0.000000565 -0.000000495 22 6 0.000000606 -0.000001500 -0.000000349 23 6 -0.000000022 -0.000001760 -0.000000808 24 6 -0.000000677 -0.000001512 -0.000001356 25 6 -0.000000309 -0.000000986 -0.000000778 26 6 -0.000000032 0.000000650 -0.000000122 27 6 -0.000000608 0.000000288 -0.000000570 28 6 -0.000001632 0.000000504 0.000000515 29 6 -0.000000241 0.000000990 0.000000516 30 6 -0.000000016 0.000001497 0.000000098 31 6 -0.000000307 0.000000870 0.000001177 32 1 0.000002062 -0.000001937 -0.000000477 33 1 0.000001730 0.000000327 0.000000663 34 1 -0.000000338 -0.000000568 0.000000013 35 1 -0.000000030 0.000001441 0.000000830 36 1 0.000000237 0.000000896 0.000001082 37 1 0.000000625 -0.000000122 0.000000075 38 1 0.000000654 -0.000001298 -0.000000773 39 1 -0.000001030 -0.000002032 -0.000001489 40 1 -0.000000972 -0.000000874 -0.000000813 41 1 -0.000000985 -0.000000264 -0.000000511 42 1 -0.000000647 0.000001072 0.000000395 43 1 -0.000000084 0.000001925 0.000001247 44 1 0.000000947 0.000000684 0.000000936 45 1 0.000000847 0.000000273 0.000000143 46 1 -0.000001642 0.000000862 -0.000000072 47 1 -0.000001553 0.000001789 0.000000416 48 1 -0.000001459 0.000001610 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 RMS 0.000001030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000871 RMS 0.000000218 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= 1.98D-10 DEPred=-1.15D-11 R=-1.72D+01 Trust test=-1.72D+01 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00272 0.00350 0.00424 0.00920 Eigenvalues --- 0.01116 0.01287 0.01408 0.01703 0.01817 Eigenvalues --- 0.01908 0.01998 0.02033 0.02071 0.02143 Eigenvalues --- 0.02152 0.02157 0.02173 0.02205 0.02212 Eigenvalues --- 0.02234 0.02238 0.02249 0.02264 0.02273 Eigenvalues --- 0.02284 0.02375 0.02490 0.02575 0.02703 Eigenvalues --- 0.03184 0.03543 0.03817 0.04376 0.04808 Eigenvalues --- 0.05047 0.05312 0.05532 0.05641 0.05815 Eigenvalues --- 0.06050 0.06671 0.06799 0.07087 0.08077 Eigenvalues --- 0.08542 0.09415 0.09567 0.11653 0.12840 Eigenvalues --- 0.13660 0.14804 0.15590 0.15832 0.15911 Eigenvalues --- 0.15984 0.15999 0.16002 0.16010 0.16029 Eigenvalues --- 0.16050 0.16235 0.16302 0.18274 0.18611 Eigenvalues --- 0.19015 0.19694 0.21574 0.21986 0.22784 Eigenvalues --- 0.22874 0.23176 0.23543 0.24216 0.24509 Eigenvalues --- 0.24652 0.24944 0.25012 0.25210 0.25316 Eigenvalues --- 0.25850 0.26079 0.26598 0.28087 0.28529 Eigenvalues --- 0.29406 0.30231 0.30560 0.30948 0.31493 Eigenvalues --- 0.32597 0.34291 0.34374 0.34520 0.34584 Eigenvalues --- 0.34874 0.35009 0.35143 0.35404 0.35499 Eigenvalues --- 0.35526 0.35575 0.35612 0.35655 0.35830 Eigenvalues --- 0.35999 0.36172 0.36709 0.37375 0.38834 Eigenvalues --- 0.39488 0.40688 0.41622 0.42296 0.42766 Eigenvalues --- 0.43947 0.45850 0.46220 0.46596 0.47039 Eigenvalues --- 0.47239 0.47762 0.47986 0.48448 0.48768 Eigenvalues --- 0.49098 0.49343 0.51903 0.52932 0.53829 Eigenvalues --- 0.54118 0.55910 0.58416 0.60234 0.64325 Eigenvalues --- 0.69044 0.77474 1.29592 Eigenvalue 1 is 1.04D-05 Eigenvector: D15 D16 D14 D18 D19 1 -0.42787 -0.42769 -0.36686 -0.27084 -0.27066 D17 D13 D12 D63 D67 1 -0.20982 -0.19686 -0.14708 -0.13872 -0.13715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.24258447D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11225 0.23639 0.16540 0.16365 0.32230 Iteration 1 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.055320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992422 7.926264 6.674478 2 9 0 -2.012815 10.810201 2.836192 3 9 0 2.405687 9.478110 -0.005475 4 8 0 1.073159 8.394347 4.464426 5 7 0 1.118378 11.165206 5.087064 6 7 0 2.145385 10.901983 5.926412 7 7 0 2.710389 12.537572 4.470293 8 7 0 -0.510280 7.358260 6.485309 9 7 0 3.788286 4.284547 11.982180 10 6 0 3.071114 11.749462 5.517609 11 6 0 1.475773 12.135526 4.227544 12 6 0 -0.105456 10.395136 5.143030 13 6 0 -0.065145 9.168715 4.190193 14 6 0 -1.364592 8.317172 4.369814 15 6 0 -1.370801 7.101474 3.431842 16 6 0 -1.497898 7.857761 5.798254 17 6 0 -2.208670 7.236066 8.038986 18 6 0 -0.890098 7.008180 7.764561 19 6 0 2.997591 4.747234 11.271071 20 6 0 0.110572 6.431333 8.681488 21 6 0 -0.107799 6.401578 10.064136 22 6 0 0.833106 5.847190 10.916915 23 6 0 2.017933 5.319325 10.391284 24 6 0 2.251959 5.351879 9.012391 25 6 0 1.301718 5.905076 8.168325 26 6 0 0.058991 9.653598 2.748378 27 6 0 1.184429 9.329539 1.992914 28 6 0 1.307927 9.805458 0.697717 29 6 0 0.345567 10.605360 0.104152 30 6 0 -0.782871 10.935012 0.846550 31 6 0 -0.904608 10.458181 2.140363 32 1 0 4.038778 11.805458 5.995636 33 1 0 0.814000 12.512981 3.461339 34 1 0 0.913091 7.954406 5.318296 35 1 0 -2.220335 8.953366 4.133337 36 1 0 -2.757000 7.022380 8.944264 37 1 0 -1.011016 6.829457 10.485060 38 1 0 0.658662 5.829544 11.986526 39 1 0 3.171169 4.943548 8.608240 40 1 0 1.476986 5.926928 7.099247 41 1 0 1.959542 8.711329 2.425284 42 1 0 0.477170 10.960374 -0.910681 43 1 0 -1.567714 11.557577 0.433976 44 1 0 -0.945213 11.045642 4.896456 45 1 0 -0.213826 10.059730 6.174860 46 1 0 -0.489618 6.482501 3.612906 47 1 0 -2.265654 6.497504 3.598672 48 1 0 -1.362898 7.423535 2.388148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899914 0.000000 3 F 8.727519 5.419659 0.000000 4 O 4.651062 4.243905 4.788548 0.000000 5 N 5.468939 3.872572 5.517011 2.840313 0.000000 6 N 5.984276 5.181554 6.105936 3.094399 1.352233 7 N 7.657979 5.287982 5.430069 4.454983 2.190501 8 N 2.553320 5.243048 7.424750 2.768523 4.370406 9 N 9.349428 12.644604 13.137296 8.987713 10.100223 10 C 7.260968 5.823963 6.008851 4.044479 2.083244 11 C 6.608338 3.982787 5.083803 3.770230 1.344629 12 C 4.095758 3.021886 5.801196 2.419254 1.447035 13 C 4.035382 2.884651 4.878972 1.403775 2.488188 14 C 2.848528 2.997896 5.891175 2.440807 3.845892 15 C 3.718148 3.810726 5.632532 2.951388 5.044768 16 C 1.733800 4.213769 7.179609 2.945735 4.276667 17 C 1.718290 6.315208 9.541091 4.988937 5.934747 18 C 2.539867 6.324924 8.794101 4.082490 5.337024 19 C 8.192384 11.533035 12.243040 7.958347 9.108444 20 C 3.986411 7.605966 9.487556 4.750116 6.028690 21 C 4.704838 8.678030 10.824959 6.059913 6.997636 22 C 6.079102 9.900950 11.617022 6.941199 7.896191 23 C 6.761245 10.172318 11.204394 6.743589 7.944701 24 C 6.292601 9.280463 9.918232 5.597335 7.105489 25 C 4.975582 7.967309 8.988678 4.468509 6.098914 26 C 5.263940 2.374410 3.622359 2.357769 2.979380 27 C 6.429021 3.622961 2.346722 2.644871 3.598305 28 C 7.599082 4.075526 1.344141 4.029200 4.599044 29 C 7.841486 3.614965 2.350916 4.942667 5.073467 30 C 6.920941 2.342439 3.607688 4.794670 4.652923 31 C 5.597121 1.355072 4.064876 3.684052 3.643542 32 H 8.058954 6.898870 6.640548 4.772335 3.124767 33 H 6.771343 3.358743 4.874701 4.246940 2.133571 34 H 4.134374 4.783025 5.735160 0.973789 3.225654 35 H 2.847535 2.274529 6.229383 3.356967 4.116897 36 H 2.454457 7.225644 10.619877 6.051558 6.859997 37 H 4.432774 8.680731 11.346390 6.560541 7.243714 38 H 6.778237 10.755107 12.655917 7.958141 8.734026 39 H 7.115187 9.726656 9.764441 5.786264 7.437853 40 H 4.914609 7.361977 7.996904 3.632288 5.622903 41 H 6.572209 4.511510 2.587584 2.245942 3.716737 42 H 8.875727 4.501293 2.595320 5.985940 6.035400 43 H 7.359354 2.554864 4.506131 5.764093 5.387046 44 H 4.133151 2.332358 6.141223 3.360036 2.075821 45 H 3.538628 3.866041 6.737705 2.712086 2.044540 46 H 4.209715 4.653214 5.518075 2.611994 5.165899 47 H 3.468448 4.386873 6.610244 3.936396 5.954361 48 H 4.613102 3.477447 4.914565 3.344814 5.238413 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463507 6.423260 0.000000 9 N 9.119315 11.211723 7.625022 0.000000 10 C 1.319968 1.359452 5.748520 9.901008 0.000000 11 C 2.203669 1.320926 5.644836 11.274749 2.087685 12 C 2.436568 3.601610 3.344878 9.963659 3.473486 13 C 3.302289 4.373928 2.956932 9.970911 4.272986 14 C 4.628626 5.867482 2.474809 10.038044 5.724817 15 C 5.747200 6.876457 3.182782 10.375912 6.759055 16 C 4.749444 6.432246 1.302665 8.885524 6.008325 17 C 6.071220 8.064656 2.305075 7.760395 7.389466 18 C 5.268268 7.374950 1.379602 6.862490 6.574173 19 C 8.195888 10.345165 6.482756 1.159722 9.063053 20 C 5.631839 7.859985 2.463301 5.387842 6.859842 21 C 6.515462 8.768335 3.726290 4.831169 7.705600 22 C 7.223443 9.478625 4.871052 3.508523 8.306503 23 C 7.149643 9.361662 5.079936 2.595355 8.136864 24 C 6.351243 8.513225 4.247549 3.509864 7.335775 25 C 5.541392 7.723328 2.868383 4.832662 6.656869 26 C 4.001425 4.279277 4.422364 11.313596 4.597191 27 C 4.343780 4.330986 5.190337 11.489885 4.673230 28 C 5.407675 4.864533 6.541473 12.805145 5.488109 29 C 6.101314 5.328134 7.210776 13.888575 6.167908 30 C 5.863512 5.282289 6.683043 13.752324 6.110263 31 C 4.881964 4.777096 5.351968 12.529898 5.373970 32 H 2.099047 2.151112 6.380539 9.615901 1.080750 33 H 3.231793 2.148228 6.121214 12.213035 3.147344 34 H 3.252163 4.995478 1.934759 8.132770 4.370268 35 H 5.106049 6.105090 3.316689 10.931868 6.142785 36 H 6.942055 8.962483 3.347690 7.717865 8.249496 37 H 6.879652 9.088941 4.065511 5.634824 8.096036 38 H 8.041453 10.281099 5.828103 3.490213 9.094627 39 H 6.614181 8.660492 4.887815 3.492647 7.475458 40 H 5.154947 7.220340 2.524848 5.646464 6.240571 41 H 4.134174 4.402950 4.941115 10.689947 4.475300 42 H 7.037911 6.035703 8.285587 14.891475 6.976684 43 H 6.662113 5.962752 7.441174 14.660993 6.884684 44 H 3.260865 3.971259 4.038614 10.877770 4.124570 45 H 2.517338 4.194793 2.735361 9.115624 3.752067 46 H 5.641575 6.902105 3.003012 9.652782 6.636835 47 H 6.653951 7.874208 3.486390 10.574997 7.729584 48 H 6.076756 6.861514 4.185445 11.332845 6.940291 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343320 1.553586 0.000000 14 C 4.761065 2.549749 1.563954 0.000000 15 C 5.837620 3.921412 2.559945 1.535497 0.000000 16 C 5.441426 2.967572 2.521357 1.506410 2.487576 17 C 7.218512 4.773865 4.810721 3.917152 4.684647 18 C 6.663145 4.354257 4.257295 3.669183 4.360302 19 C 10.320565 8.892726 8.892056 8.910692 9.277867 20 C 7.364727 5.317808 5.262685 4.931838 5.495665 21 C 8.333767 6.337649 6.493233 6.137942 6.787662 22 C 9.203470 7.409619 7.555671 7.334522 7.902958 23 C 9.205771 7.603736 7.590160 7.529054 7.943136 24 C 8.337571 6.779661 6.571970 6.589835 6.879535 25 C 7.374181 5.594031 5.324019 5.230306 5.568483 26 C 3.217945 2.512226 1.526222 2.538047 3.004125 27 C 3.598891 3.566866 2.532852 3.629332 3.682932 28 C 4.232856 4.701720 3.806331 4.779294 4.686422 29 C 4.541050 5.063388 4.350674 5.133841 5.128026 30 C 4.239555 4.382932 3.849011 4.427740 4.661052 31 C 3.582739 3.107833 2.563050 3.125053 3.626670 32 H 3.131149 4.459891 5.201367 6.633841 7.613413 33 H 1.080503 2.856353 3.533871 4.814188 5.835978 34 H 4.357535 2.650531 1.924606 2.493803 3.082591 35 H 4.878138 2.751526 2.166669 1.092228 2.154833 36 H 8.142977 5.731976 5.869755 4.953875 5.684593 37 H 8.572922 6.486246 6.781751 6.303534 7.067625 38 H 10.031694 8.262079 8.512154 8.264148 8.883645 39 H 8.590076 7.243188 6.917001 7.065318 7.216733 40 H 6.840568 5.127942 4.620600 4.608431 4.789500 41 H 3.899654 3.805990 2.724603 3.871231 3.833533 42 H 5.364658 6.107894 5.433514 6.185648 6.096196 43 H 4.897754 5.066029 4.698249 5.102187 5.374275 44 H 2.737967 1.090481 2.190019 2.810299 4.228792 45 H 3.309941 1.090374 2.180577 2.760246 4.196906 46 H 6.016414 4.218717 2.780141 2.168988 1.091969 47 H 6.795664 4.716251 3.511055 2.172041 1.092416 48 H 5.800370 4.242752 2.824391 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735407 6.614062 5.702773 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717053 3.035006 2.503598 3.719811 1.400103 22 C 5.972994 4.411786 3.775535 2.453635 2.420829 23 C 6.316696 5.203016 4.267148 1.435633 2.792488 24 C 5.538190 4.939118 3.764696 2.454220 2.420797 25 C 4.155486 3.756473 2.486749 3.720701 1.399683 26 C 3.866611 6.243179 5.749878 10.263726 6.751847 27 C 4.882789 7.242288 6.557765 10.505678 7.368160 28 C 6.138539 8.535951 7.911786 11.842145 8.749798 29 C 6.585626 8.990987 8.552685 12.886076 9.541929 30 C 5.873680 8.212566 7.955525 12.698469 9.081168 31 C 4.527068 6.846631 6.598054 11.454776 7.748058 32 H 6.802798 8.005325 7.101886 8.873151 7.178149 33 H 5.698870 7.611650 7.191975 11.227948 8.045570 34 H 2.460196 4.202803 3.182930 7.075777 3.778206 35 H 2.119957 4.266538 4.328864 9.791095 5.699075 36 H 3.490068 1.079748 2.208444 6.611024 2.939619 37 H 4.822925 2.753722 2.729044 4.585019 2.160865 38 H 6.859965 5.077693 4.648960 2.674670 3.403797 39 H 6.179713 5.875573 4.633400 2.675694 3.403840 40 H 3.777649 4.022563 2.686044 4.594347 2.150580 41 H 4.905038 7.145911 6.287213 9.748823 6.910655 42 H 7.650942 10.058864 9.630632 13.905061 10.613968 43 H 6.516824 8.770545 8.654112 13.589165 9.854769 44 H 3.358762 5.097517 4.952793 9.790370 6.060774 45 H 2.576691 3.927778 3.506629 8.031636 4.421954 46 H 2.771952 4.807617 4.203922 8.591814 5.104249 47 H 2.697760 4.501678 4.416738 9.467359 5.611224 48 H 3.440291 5.716856 5.413120 10.250989 6.539243 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413991 2.788851 2.407823 1.386157 0.000000 26 C 8.007732 9.045053 9.002077 7.908967 6.706088 27 C 8.682594 9.585822 9.343937 8.138456 7.062323 28 C 10.065808 10.969291 10.704893 9.479418 8.427515 29 C 10.820287 11.823439 11.686062 10.516183 9.382845 30 C 10.294253 11.397787 11.422889 10.347102 9.124372 31 C 8.937399 10.065224 10.150210 9.124856 7.869877 32 H 7.934023 8.366377 8.091690 7.344537 6.857593 33 H 9.044108 10.000937 10.060928 9.174056 8.127607 34 H 5.096713 5.982582 5.822330 4.712966 3.531777 35 H 6.793292 8.061561 8.386362 7.535071 6.162634 36 H 2.942410 4.261606 5.272025 5.280614 4.280613 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872405 3.391063 2.142751 1.083570 41 H 8.243841 9.032162 8.658306 7.400094 6.425754 42 H 11.898379 12.890437 12.725164 11.535704 10.424216 43 H 11.020693 12.176389 12.284976 11.255656 10.000228 44 H 6.998107 8.150597 8.471367 7.718922 6.494554 45 H 5.340392 6.428735 6.725356 6.024578 4.850971 46 H 6.463026 7.449950 7.320327 6.160275 4.928909 47 H 6.816727 7.973826 8.116452 7.143503 5.827422 48 H 7.844773 8.946908 8.939122 7.825570 6.543420 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405850 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786030 2.381067 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393899 1.384247 32 H 5.569012 5.504477 6.286931 7.056177 7.107677 33 H 3.042108 3.525308 3.900289 3.889621 3.446318 34 H 3.197064 3.608710 4.993200 5.876814 5.635318 35 H 2.757493 4.039225 4.997818 5.054431 4.098316 36 H 7.296720 8.317399 9.605972 10.030516 9.207543 37 H 8.305236 9.120688 10.489336 11.129286 10.478956 38 H 10.016306 10.601825 11.986102 12.810045 12.338675 39 H 8.136843 8.182090 9.470281 10.599984 10.572413 40 H 5.901597 6.143126 7.486733 8.491125 8.323706 41 H 2.145776 1.081632 2.146208 3.402928 3.867557 42 H 3.907845 3.404512 2.147308 1.083163 2.162454 43 H 3.409951 3.868945 3.377690 2.162440 1.083413 44 H 2.749628 3.988853 4.923831 4.982584 4.054669 45 H 3.461235 4.469560 5.690297 6.120795 5.429624 46 H 3.332303 3.678646 4.771954 5.477852 5.250103 47 H 4.010973 4.743623 5.668208 5.992047 5.428103 48 H 2.669217 3.205923 3.957830 4.273114 3.878586 31 32 33 34 35 31 C 0.000000 32 H 6.412125 0.000000 33 H 2.986770 4.162024 0.000000 34 H 4.435332 5.005928 4.923283 0.000000 35 H 2.822685 7.125945 4.725425 3.495770 0.000000 36 H 7.844052 8.817871 8.541734 5.242698 5.211692 37 H 9.100161 8.391420 9.217689 5.627001 6.805720 38 H 10.991588 9.111943 10.833803 7.003218 8.928576 39 H 9.426376 7.393528 9.452151 4.998791 8.072900 40 H 7.127045 6.506755 7.553147 2.756888 5.623712 41 H 3.366901 5.161809 4.103442 3.168204 4.521881 42 H 3.386795 7.816422 4.651732 6.930082 6.061909 43 H 2.135448 7.901029 3.968663 6.556967 4.570897 44 H 2.818299 5.160008 2.703235 3.631388 2.566302 45 H 4.112555 4.600471 3.799746 2.536933 3.068866 46 H 4.259886 7.383607 6.171636 2.653762 3.061275 47 H 4.434645 8.582871 6.759371 3.896676 2.513797 48 H 3.079043 7.835390 5.638536 3.748029 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.727046 2.458058 0.000000 39 H 6.291077 4.956792 4.302383 0.000000 40 H 4.746656 4.297492 4.956272 2.472722 0.000000 41 H 8.221644 8.793500 10.070468 7.341196 5.461839 42 H 11.094485 12.212374 13.881510 11.578847 9.512842 43 H 9.716348 11.121570 13.085432 11.533473 9.241226 44 H 5.987817 7.000931 8.947021 8.243633 6.076230 45 H 4.833511 5.444997 7.240937 6.599609 4.559977 46 H 5.818579 6.900633 8.477170 6.381465 4.041134 47 H 5.393725 7.007613 8.908080 7.554442 5.156252 48 H 6.714693 8.126299 9.937624 8.086881 5.700810 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950553 2.519187 0.000000 44 H 4.471388 5.979406 4.534679 0.000000 45 H 4.538836 7.175899 6.085582 1.772362 0.000000 46 H 3.518026 6.438080 6.084759 4.762072 4.408655 47 H 4.912244 6.911914 6.008890 4.910536 4.851411 48 H 3.563482 5.174684 4.577231 4.425577 4.754900 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321112 0.0729818 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5295694830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4871154094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1283 225. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2800 2681. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 3 cycles NFock= 3 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 0.000000217 0.000001603 0.000001155 2 9 0.000000307 0.000001684 0.000000956 3 9 -0.000001045 -0.000000167 -0.000000584 4 8 -0.000000325 -0.000000031 -0.000000650 5 7 0.000001755 -0.000000290 0.000000410 6 7 0.000001101 -0.000000838 -0.000000745 7 7 0.000002055 -0.000000386 0.000000187 8 7 -0.000000159 0.000000100 0.000000140 9 7 -0.000000221 -0.000003075 -0.000001669 10 6 0.000001838 -0.000001897 0.000000121 11 6 0.000000777 -0.000001240 0.000000039 12 6 0.000000703 0.000000646 0.000000734 13 6 -0.000000003 0.000000790 0.000000144 14 6 -0.000000393 0.000001110 0.000000232 15 6 -0.000001587 0.000001394 0.000000458 16 6 -0.000000713 0.000000729 0.000000446 17 6 -0.000000049 0.000000790 0.000000328 18 6 -0.000000235 0.000000303 0.000000115 19 6 -0.000000062 -0.000002302 -0.000001686 20 6 -0.000000023 -0.000000459 -0.000000235 21 6 0.000000238 -0.000000491 -0.000000351 22 6 0.000000412 -0.000001329 -0.000000586 23 6 -0.000000283 -0.000001786 -0.000001028 24 6 -0.000000573 -0.000001720 -0.000001113 25 6 -0.000000539 -0.000001001 -0.000000961 26 6 -0.000000052 0.000000660 0.000000208 27 6 -0.000000779 0.000000187 -0.000000099 28 6 -0.000000990 0.000000396 0.000000223 29 6 -0.000000566 0.000000954 0.000000214 30 6 -0.000000209 0.000001385 0.000000890 31 6 0.000000037 0.000001333 0.000000771 32 1 0.000001965 -0.000001939 -0.000000570 33 1 0.000001603 0.000000055 0.000000470 34 1 -0.000000127 -0.000000472 0.000000017 35 1 -0.000000169 0.000001475 0.000000957 36 1 0.000000412 0.000000937 0.000000761 37 1 0.000000705 -0.000000212 0.000000046 38 1 0.000000685 -0.000001360 -0.000000620 39 1 -0.000000894 -0.000002031 -0.000001500 40 1 -0.000000884 -0.000000865 -0.000000802 41 1 -0.000000842 -0.000000302 -0.000000435 42 1 -0.000000722 0.000001064 0.000000416 43 1 -0.000000013 0.000001913 0.000001152 44 1 0.000001217 0.000000541 0.000001019 45 1 0.000001088 0.000000306 0.000000330 46 1 -0.000001522 0.000000692 -0.000000126 47 1 -0.000001616 0.000001688 0.000000411 48 1 -0.000001517 0.000001461 0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003075 RMS 0.000000972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000580 RMS 0.000000134 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 31 32 33 34 35 36 DE= -1.05D-10 DEPred=-3.06D-11 R= 3.44D+00 Trust test= 3.44D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00003 0.00305 0.00446 0.00573 0.00876 Eigenvalues --- 0.01241 0.01399 0.01519 0.01757 0.01826 Eigenvalues --- 0.01981 0.02019 0.02090 0.02138 0.02147 Eigenvalues --- 0.02151 0.02169 0.02195 0.02211 0.02214 Eigenvalues --- 0.02242 0.02243 0.02268 0.02272 0.02290 Eigenvalues --- 0.02363 0.02485 0.02569 0.02689 0.03045 Eigenvalues --- 0.03538 0.03885 0.04487 0.04672 0.04936 Eigenvalues --- 0.05096 0.05448 0.05532 0.05662 0.05972 Eigenvalues --- 0.06111 0.06851 0.06966 0.07337 0.08410 Eigenvalues --- 0.08725 0.09587 0.10344 0.12173 0.13299 Eigenvalues --- 0.14600 0.15055 0.15643 0.15795 0.15914 Eigenvalues --- 0.15989 0.16000 0.16002 0.16012 0.16031 Eigenvalues --- 0.16064 0.16216 0.16447 0.18518 0.19110 Eigenvalues --- 0.20273 0.21579 0.21961 0.22042 0.22817 Eigenvalues --- 0.23136 0.23201 0.23781 0.24196 0.24606 Eigenvalues --- 0.24912 0.24974 0.25174 0.25309 0.25705 Eigenvalues --- 0.25897 0.26337 0.27060 0.28283 0.29170 Eigenvalues --- 0.29913 0.30305 0.30951 0.31822 0.32248 Eigenvalues --- 0.33944 0.34264 0.34444 0.34578 0.34744 Eigenvalues --- 0.35022 0.35138 0.35393 0.35443 0.35509 Eigenvalues --- 0.35546 0.35595 0.35621 0.35687 0.35877 Eigenvalues --- 0.36004 0.36570 0.37038 0.37432 0.38591 Eigenvalues --- 0.39274 0.41099 0.41527 0.42864 0.43249 Eigenvalues --- 0.44313 0.45872 0.46166 0.46802 0.47061 Eigenvalues --- 0.47387 0.47811 0.48020 0.48528 0.48915 Eigenvalues --- 0.49188 0.49702 0.52620 0.53026 0.53833 Eigenvalues --- 0.54747 0.56959 0.59695 0.63205 0.65639 Eigenvalues --- 0.72194 0.77501 1.30312 Eigenvalue 1 is 3.13D-05 Eigenvector: D16 D15 D14 D19 D18 1 -0.33455 -0.31516 -0.26224 -0.24950 -0.23010 D31 D34 D17 D32 D30 1 -0.21358 -0.18331 -0.17719 -0.16851 -0.16337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-9.75007961D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24920 0.15036 0.44104 0.11974 0.03967 Iteration 1 RMS(Cart)= 0.00001785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 -0.00001 -0.00001 -3.10910 D102 0.02649 0.00000 0.00000 0.00000 -0.00001 0.02649 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00152 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02296 D106 3.10791 0.00000 0.00000 0.00001 0.00001 3.10792 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.932264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992421 7.926275 6.674488 2 9 0 -2.012806 10.810205 2.836193 3 9 0 2.405689 9.478086 -0.005472 4 8 0 1.073166 8.394348 4.464432 5 7 0 1.118379 11.165219 5.087053 6 7 0 2.145401 10.902004 5.926383 7 7 0 2.710361 12.537614 4.470271 8 7 0 -0.510283 7.358255 6.485313 9 7 0 3.788273 4.284519 11.982177 10 6 0 3.071112 11.749500 5.517576 11 6 0 1.475747 12.135549 4.227534 12 6 0 -0.105447 10.395140 5.143036 13 6 0 -0.065138 9.168718 4.190202 14 6 0 -1.364588 8.317177 4.369821 15 6 0 -1.370797 7.101480 3.431848 16 6 0 -1.497900 7.857762 5.798260 17 6 0 -2.208671 7.236070 8.038993 18 6 0 -0.890101 7.008177 7.764564 19 6 0 2.997583 4.747213 11.271067 20 6 0 0.110568 6.431326 8.681489 21 6 0 -0.107804 6.401566 10.064137 22 6 0 0.833099 5.847173 10.916914 23 6 0 2.017926 5.319309 10.391281 24 6 0 2.251954 5.351869 9.012389 25 6 0 1.301715 5.905071 8.168324 26 6 0 0.059000 9.653599 2.748385 27 6 0 1.184435 9.329532 1.992920 28 6 0 1.307931 9.805443 0.697721 29 6 0 0.345574 10.605345 0.104153 30 6 0 -0.782862 10.935005 0.846550 31 6 0 -0.904598 10.458181 2.140366 32 1 0 4.038782 11.805507 5.995591 33 1 0 0.813961 12.513002 3.461339 34 1 0 0.913100 7.954406 5.318303 35 1 0 -2.220331 8.953371 4.133343 36 1 0 -2.756999 7.022384 8.944273 37 1 0 -1.011021 6.829444 10.485062 38 1 0 0.658654 5.829522 11.986526 39 1 0 3.171165 4.943541 8.608237 40 1 0 1.476984 5.926928 7.099247 41 1 0 1.959545 8.711321 2.425294 42 1 0 0.477177 10.960352 -0.910683 43 1 0 -1.567705 11.557570 0.433976 44 1 0 -0.945213 11.045636 4.896471 45 1 0 -0.213805 10.059737 6.174868 46 1 0 -0.489611 6.482509 3.612912 47 1 0 -2.265648 6.497507 3.598677 48 1 0 -1.362894 7.423541 2.388154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899919 0.000000 3 F 8.727519 5.419659 0.000000 4 O 4.651069 4.243907 4.788544 0.000000 5 N 5.468948 3.872560 5.517009 2.840322 0.000000 6 N 5.984299 5.181542 6.105915 3.094402 1.352232 7 N 7.657986 5.287954 5.430084 4.455008 2.190501 8 N 2.553320 5.243053 7.424746 2.768529 4.370428 9 N 9.349426 12.644608 13.137290 8.987713 10.100253 10 C 7.260987 5.823943 6.008841 4.044495 2.083243 11 C 6.608336 3.982759 5.083821 3.770249 1.344628 12 C 4.095761 3.021890 5.801200 2.419256 1.447033 13 C 4.035385 2.884654 4.878973 1.403776 2.488186 14 C 2.848533 2.997897 5.891170 2.440809 3.845893 15 C 3.718155 3.810725 5.632519 2.951389 5.044767 16 C 1.733801 4.213773 7.179607 2.945742 4.276681 17 C 1.718290 6.315214 9.541089 4.988942 5.934764 18 C 2.539867 6.324929 8.794097 4.082494 5.337046 19 C 8.192382 11.533038 12.243031 7.958344 9.108471 20 C 3.986410 7.605970 9.487550 4.750117 6.028714 21 C 4.704835 8.678036 10.824955 6.059915 6.997663 22 C 6.079100 9.900955 11.617017 6.941200 7.896220 23 C 6.761243 10.172320 11.204386 6.743588 7.944727 24 C 6.292600 9.280463 9.918221 5.597332 7.105511 25 C 4.975582 7.967309 8.988667 4.468506 6.098935 26 C 5.263944 2.374410 3.622359 2.357767 2.979370 27 C 6.429023 3.622961 2.346722 2.644867 3.598300 28 C 7.599083 4.075525 1.344141 4.029196 4.599038 29 C 7.841488 3.614965 2.350916 4.942665 5.073458 30 C 6.920944 2.342438 3.607688 4.794669 4.652910 31 C 5.597126 1.355072 4.064875 3.684052 3.643528 32 H 8.058980 6.898851 6.640530 4.772351 3.124767 33 H 6.771332 3.358711 4.874740 4.246962 2.133572 34 H 4.134384 4.783031 5.735155 0.973789 3.225669 35 H 2.847537 2.274532 6.229380 3.356970 4.116894 36 H 2.454458 7.225652 10.619875 6.051563 6.860013 37 H 4.432771 8.680738 11.346388 6.560544 7.243741 38 H 6.778235 10.755114 12.655914 7.958143 8.734056 39 H 7.115187 9.726654 9.764427 5.786259 7.437873 40 H 4.914610 7.361973 7.996890 3.632283 5.622919 41 H 6.572209 4.511510 2.587585 2.245936 3.716737 42 H 8.875729 4.501293 2.595319 5.985937 6.035391 43 H 7.359356 2.554862 4.506133 5.764092 5.387032 44 H 4.133137 2.332365 6.141238 3.360036 2.075821 45 H 3.538642 3.866052 6.737705 2.712085 2.044541 46 H 4.209724 4.653210 5.518056 2.611989 5.165898 47 H 3.468457 4.386875 6.610229 3.936396 5.954362 48 H 4.613108 3.477444 4.914552 3.344814 5.238408 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463542 6.423293 0.000000 9 N 9.119363 11.211788 7.625022 0.000000 10 C 1.319968 1.359453 5.748559 9.901077 0.000000 11 C 2.203669 1.320927 5.644857 11.274792 2.087686 12 C 2.436567 3.601608 3.344887 9.963664 3.473485 13 C 3.302285 4.373934 2.956934 9.970910 4.272988 14 C 4.628632 5.867486 2.474808 10.038041 5.724825 15 C 5.747202 6.876462 3.182777 10.375905 6.759061 16 C 4.749469 6.432264 1.302664 8.885523 6.008350 17 C 6.071255 8.064677 2.305076 7.760392 7.389500 18 C 5.268308 7.374982 1.379602 6.862489 6.574215 19 C 8.195933 10.345224 6.482755 1.159722 9.063117 20 C 5.631883 7.860027 2.463299 5.387842 6.859893 21 C 6.515511 8.768380 3.726289 4.831168 7.705656 22 C 7.223493 9.478677 4.871051 3.508522 8.306565 23 C 7.149689 9.361717 5.079935 2.595355 8.136925 24 C 6.351282 8.513277 4.247546 3.509866 7.335831 25 C 5.541430 7.723374 2.868381 4.832663 6.656919 26 C 4.001407 4.279270 4.422366 11.313595 4.597177 27 C 4.343760 4.330994 5.190336 11.489882 4.673221 28 C 5.407652 4.864535 6.541471 12.805141 5.488093 29 C 6.101290 5.328121 7.210776 13.888574 6.167885 30 C 5.863489 5.282264 6.683044 13.752324 6.110237 31 C 4.881945 4.777073 5.351970 12.529899 5.373948 32 H 2.099048 2.151112 6.380585 9.615988 1.080750 33 H 3.231793 2.148227 6.121229 12.213072 3.147344 34 H 3.252178 4.995508 1.934768 8.132767 4.370293 35 H 5.106053 6.105083 3.316688 10.931866 6.142785 36 H 6.942091 8.962504 3.347690 7.717859 8.249530 37 H 6.879701 9.088982 4.065510 5.634822 8.096090 38 H 8.041506 10.281152 5.828103 3.490210 9.094691 39 H 6.614213 8.660546 4.887813 3.492649 7.475512 40 H 5.154975 7.220381 2.524845 5.646465 6.240614 41 H 4.134157 4.402973 4.941112 10.689941 4.475301 42 H 7.037886 6.035689 8.285586 14.891472 6.976659 43 H 6.662091 5.962719 7.441173 14.660993 6.884654 44 H 3.260865 3.971255 4.038609 10.877768 4.124569 45 H 2.517342 4.194791 2.735375 9.115624 3.752068 46 H 5.641575 6.902114 3.003006 9.652774 6.636843 47 H 6.653957 7.874213 3.486381 10.574986 7.729593 48 H 6.076750 6.861512 4.185441 11.332839 6.940289 11 12 13 14 15 11 C 0.000000 12 C 2.523359 0.000000 13 C 3.343323 1.553586 0.000000 14 C 4.761062 2.549751 1.563955 0.000000 15 C 5.837618 3.921412 2.559945 1.535497 0.000000 16 C 5.441435 2.967580 2.521361 1.506411 2.487575 17 C 7.218522 4.773871 4.810723 3.917154 4.684649 18 C 6.663165 4.354264 4.257296 3.669183 4.360299 19 C 10.320603 8.892730 8.892053 8.910689 9.277859 20 C 7.364753 5.317813 5.262684 4.931835 5.495660 21 C 8.333795 6.337656 6.493233 6.137940 6.787658 22 C 9.203504 7.409625 7.555670 7.334520 7.902953 23 C 9.205806 7.603740 7.590158 7.529051 7.943129 24 C 8.337604 6.779661 6.571966 6.589830 6.879527 25 C 7.374209 5.594032 5.324015 5.230301 5.568476 26 C 3.217939 2.512226 1.526223 2.538047 3.004123 27 C 3.598901 3.566867 2.532852 3.629330 3.682925 28 C 4.232863 4.701724 3.806332 4.779290 4.686411 29 C 4.541045 5.063393 4.350676 5.133838 5.128017 30 C 4.239537 4.382937 3.849013 4.427738 4.661046 31 C 3.582719 3.107835 2.563052 3.125053 3.626666 32 H 3.131150 4.459890 5.201370 6.633851 7.613422 33 H 1.080503 2.856353 3.533878 4.814183 5.835975 34 H 4.357557 2.650536 1.924608 2.493810 3.082594 35 H 4.878127 2.751529 2.166671 1.092227 2.154833 36 H 8.142986 5.731982 5.869758 4.953878 5.684597 37 H 8.572947 6.486254 6.781752 6.303533 7.067622 38 H 10.031728 8.262087 8.512154 8.264147 8.883640 39 H 8.590109 7.243186 6.916995 7.065313 7.216726 40 H 6.840592 5.127940 4.620593 4.608425 4.789493 41 H 3.899675 3.805990 2.724602 3.871227 3.833526 42 H 5.364653 6.107899 5.433515 6.185644 6.096185 43 H 4.897729 5.066033 4.698250 5.102184 5.374267 44 H 2.737962 1.090480 2.190017 2.810290 4.228784 45 H 3.309939 1.090374 2.180577 2.760256 4.196913 46 H 6.016415 4.218714 2.780136 2.168987 1.091970 47 H 6.795661 4.716254 3.511055 2.172042 1.092416 48 H 5.800363 4.242752 2.824391 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735405 6.614060 5.702771 0.000000 20 C 3.596511 2.537574 1.474736 4.228121 0.000000 21 C 4.717052 3.035004 2.503598 3.719811 1.400103 22 C 5.972993 4.411783 3.775534 2.453635 2.420829 23 C 6.316694 5.203014 4.267147 1.435633 2.792488 24 C 5.538187 4.939118 3.764695 2.454221 2.420796 25 C 4.155484 3.756474 2.486749 3.720701 1.399683 26 C 3.866615 6.243182 5.749879 10.263723 6.751846 27 C 4.882790 7.242289 6.557763 10.505673 7.368157 28 C 6.138538 8.535950 7.911784 11.842139 8.749794 29 C 6.585626 8.990989 8.552685 12.886071 9.541926 30 C 5.873681 8.212569 7.955526 12.698467 9.081167 31 C 4.527071 6.846634 6.598056 11.454775 7.748058 32 H 6.802828 8.005368 7.101938 8.873232 7.178212 33 H 5.698873 7.611651 7.191986 11.227979 8.045589 34 H 2.460207 4.202811 3.182935 7.075772 3.778207 35 H 2.119956 4.266540 4.328864 9.791092 5.699073 36 H 3.490069 1.079748 2.208443 6.611020 2.939616 37 H 4.822924 2.753718 2.729043 4.585019 2.160865 38 H 6.859964 5.077691 4.648960 2.674670 3.403797 39 H 6.179711 5.875574 4.633399 2.675693 3.403840 40 H 3.777647 4.022565 2.686045 4.594348 2.150581 41 H 4.905037 7.145909 6.287209 9.748814 6.910649 42 H 7.650942 10.058865 9.630631 13.905056 10.613964 43 H 6.516824 8.770547 8.654112 13.589163 9.854768 44 H 3.358754 5.097506 4.952784 9.790365 6.060767 45 H 2.576708 3.927792 3.506640 8.031635 4.421960 46 H 2.771952 4.807621 4.203920 8.591805 5.104244 47 H 2.697758 4.501680 4.416733 9.467348 5.611217 48 H 3.440290 5.716858 5.413118 10.250982 6.539239 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426045 1.398990 0.000000 25 C 2.413992 2.788853 2.407824 1.386157 0.000000 26 C 8.007733 9.045053 9.002074 7.908962 6.706083 27 C 8.682592 9.585819 9.343932 8.138448 7.062316 28 C 10.065806 10.969288 10.704887 9.479409 8.427506 29 C 10.820287 11.823438 11.686058 10.516176 9.382838 30 C 10.294255 11.397789 11.422887 10.347097 9.124367 31 C 8.937402 10.065226 10.150210 9.124852 7.869873 32 H 7.934093 8.366455 8.091768 7.344608 6.857656 33 H 9.044127 10.000962 10.060956 9.174082 8.127629 34 H 5.096715 5.982581 5.822326 4.712960 3.531772 35 H 6.793291 8.061559 8.386359 7.535067 6.162630 36 H 2.942404 4.261600 5.272021 5.280612 4.280612 37 H 1.084462 2.133573 3.385827 3.872854 3.401542 38 H 2.147154 1.083887 2.157022 3.407675 3.872712 39 H 3.872612 3.407799 2.156480 1.083983 2.147768 40 H 3.395204 3.872406 3.391063 2.142751 1.083570 41 H 8.243836 9.032156 8.658298 7.400084 6.425744 42 H 11.898379 12.890436 12.725159 11.535695 10.424207 43 H 11.020694 12.176391 12.284974 11.255651 10.000223 44 H 6.998101 8.150592 8.471361 7.718914 6.494545 45 H 5.340400 6.428741 6.725357 6.024575 4.850971 46 H 6.463021 7.449944 7.320319 6.160266 4.928901 47 H 6.816719 7.973817 8.116442 7.143492 5.827412 48 H 7.844769 8.946903 8.939115 7.825562 6.543413 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428751 1.385027 0.000000 30 C 2.442889 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720768 2.393899 1.384247 32 H 5.568997 5.504464 6.286910 7.056148 7.107647 33 H 3.042113 3.525334 3.900316 3.889633 3.446308 34 H 3.197066 3.608707 4.993196 5.876813 5.635320 35 H 2.757495 4.039225 4.997816 5.054430 4.098316 36 H 7.296723 8.317399 9.605972 10.030518 9.207548 37 H 8.305238 9.120687 10.489335 11.129288 10.478959 38 H 10.016307 10.601824 11.986101 12.810047 12.338678 39 H 8.136836 8.182080 9.470269 10.599974 10.572405 40 H 5.901590 6.143116 7.486721 8.491114 8.323698 41 H 2.145775 1.081632 2.146208 3.402929 3.867557 42 H 3.907845 3.404512 2.147308 1.083162 2.162454 43 H 3.409950 3.868945 3.377691 2.162441 1.083413 44 H 2.749634 3.988862 4.923844 4.982600 4.054683 45 H 3.461237 4.469559 5.690298 6.120799 5.429631 46 H 3.332296 3.678633 4.771937 5.477837 5.250093 47 H 4.010972 4.743615 5.668197 5.992037 5.428097 48 H 2.669215 3.205915 3.957819 4.273102 3.878577 31 32 33 34 35 31 C 0.000000 32 H 6.412102 0.000000 33 H 2.986755 4.162025 0.000000 34 H 4.435336 5.005955 4.923306 0.000000 35 H 2.822687 7.125949 4.725409 3.495777 0.000000 36 H 7.844057 8.817915 8.541733 5.242705 5.211696 37 H 9.100165 8.391487 9.217704 5.627004 6.805720 38 H 10.991592 9.112023 10.833828 7.003218 8.928576 39 H 9.426370 7.393596 9.452180 4.998783 8.072896 40 H 7.127039 6.506808 7.553167 2.756880 5.623707 41 H 3.366901 5.161806 4.103477 3.168197 4.521878 42 H 3.386795 7.816390 4.651744 6.930080 6.061907 43 H 2.135447 7.900996 3.968642 6.556969 4.570896 44 H 2.818309 5.160007 2.703231 3.631388 2.566294 45 H 4.112561 4.600473 3.799743 2.536935 3.068879 46 H 4.259880 7.383618 6.171638 2.653760 3.061274 47 H 4.434643 8.582884 6.759366 3.896679 2.513799 48 H 3.079038 7.835389 5.638531 3.748031 2.474118 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.727040 2.458059 0.000000 39 H 6.291076 4.956792 4.302384 0.000000 40 H 4.746657 4.297493 4.956273 2.472722 0.000000 41 H 8.221641 8.793497 10.070464 7.341184 5.461827 42 H 11.094487 12.212376 13.881511 11.578836 9.512831 43 H 9.716352 11.121574 13.085436 11.533466 9.241217 44 H 5.987806 7.000925 8.947017 8.243625 6.076219 45 H 4.833524 5.445008 7.240944 6.599604 4.559973 46 H 5.818585 6.900629 8.477165 6.381456 4.041126 47 H 5.393729 7.007607 8.908072 7.554432 5.156242 48 H 6.714697 8.126296 9.937620 8.086874 5.700802 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950553 2.519190 0.000000 44 H 4.471394 5.979424 4.534693 0.000000 45 H 4.538831 7.175904 6.085589 1.772358 0.000000 46 H 3.518012 6.438064 6.084748 4.762062 4.408656 47 H 4.912235 6.911903 6.008884 4.910529 4.851422 48 H 3.563475 5.174671 4.577221 4.425572 4.754906 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321109 0.0729816 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5286477073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4861936228 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000019 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3672 3671. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3672 3671. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000187 0.000001472 0.000000595 2 9 0.000000544 0.000001740 0.000001113 3 9 -0.000001247 -0.000000005 -0.000000418 4 8 -0.000000810 -0.000000237 0.000000365 5 7 0.000001532 -0.000000389 -0.000000051 6 7 0.000001212 -0.000000692 0.000000546 7 7 0.000001828 -0.000001407 -0.000000069 8 7 -0.000000236 0.000000370 0.000000343 9 7 -0.000000119 -0.000002821 -0.000001953 10 6 0.000001719 -0.000001391 -0.000000685 11 6 0.000002194 0.000000259 0.000000657 12 6 0.000000046 -0.000000557 0.000000508 13 6 0.000000092 0.000000672 -0.000000286 14 6 -0.000000761 0.000000636 0.000000834 15 6 -0.000000705 0.000001446 0.000000288 16 6 0.000000050 0.000001394 0.000000094 17 6 0.000000065 0.000000851 0.000000586 18 6 0.000000100 0.000000188 -0.000000095 19 6 -0.000000388 -0.000002628 -0.000001379 20 6 0.000000231 -0.000000626 -0.000000163 21 6 0.000000390 -0.000000673 -0.000000450 22 6 0.000000874 -0.000001399 -0.000000793 23 6 -0.000000226 -0.000001599 -0.000001326 24 6 -0.000000276 -0.000001840 -0.000000503 25 6 -0.000001093 -0.000000800 -0.000000608 26 6 -0.000000888 0.000000353 0.000000511 27 6 -0.000000712 0.000000308 -0.000000004 28 6 -0.000000567 0.000000249 -0.000000143 29 6 -0.000000616 0.000000986 0.000000404 30 6 -0.000000282 0.000001433 0.000000917 31 6 0.000000011 0.000001026 0.000000929 32 1 0.000001847 -0.000002049 -0.000000657 33 1 0.000001327 -0.000000067 0.000000490 34 1 -0.000000478 -0.000000005 -0.000000706 35 1 -0.000000146 0.000001760 0.000000791 36 1 0.000000273 0.000001075 0.000000527 37 1 0.000000625 -0.000000194 0.000000079 38 1 0.000000649 -0.000001351 -0.000000632 39 1 -0.000001015 -0.000002041 -0.000001502 40 1 -0.000000906 -0.000000925 -0.000000881 41 1 -0.000000740 -0.000000316 -0.000000609 42 1 -0.000000758 0.000001152 0.000000371 43 1 0.000000143 0.000001902 0.000001029 44 1 0.000001139 0.000001093 0.000000680 45 1 0.000001283 -0.000000030 0.000000552 46 1 -0.000001918 0.000000712 -0.000000193 47 1 -0.000001867 0.000001559 0.000000489 48 1 -0.000001611 0.000001407 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002821 RMS 0.000000987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000776 RMS 0.000000180 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= 6.32D-11 DEPred=-1.93D-11 R=-3.27D+00 Trust test=-3.27D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00005 0.00284 0.00377 0.00544 0.00766 Eigenvalues --- 0.01214 0.01296 0.01632 0.01700 0.01822 Eigenvalues --- 0.01975 0.02036 0.02095 0.02142 0.02149 Eigenvalues --- 0.02162 0.02173 0.02190 0.02209 0.02212 Eigenvalues --- 0.02231 0.02243 0.02262 0.02273 0.02292 Eigenvalues --- 0.02358 0.02425 0.02491 0.02585 0.03058 Eigenvalues --- 0.03144 0.03783 0.04474 0.04931 0.05085 Eigenvalues --- 0.05297 0.05417 0.05592 0.05656 0.05900 Eigenvalues --- 0.06340 0.06611 0.06788 0.07186 0.08354 Eigenvalues --- 0.08595 0.09368 0.09630 0.10567 0.13049 Eigenvalues --- 0.14362 0.15340 0.15724 0.15825 0.15920 Eigenvalues --- 0.15994 0.15999 0.16003 0.16008 0.16036 Eigenvalues --- 0.16079 0.16287 0.16523 0.18421 0.19031 Eigenvalues --- 0.20359 0.20903 0.21855 0.22050 0.22805 Eigenvalues --- 0.23064 0.23290 0.23793 0.24164 0.24483 Eigenvalues --- 0.24832 0.24982 0.25033 0.25119 0.25508 Eigenvalues --- 0.25861 0.26236 0.27685 0.28349 0.28637 Eigenvalues --- 0.29957 0.30433 0.30884 0.31625 0.32739 Eigenvalues --- 0.33432 0.34276 0.34392 0.34579 0.34677 Eigenvalues --- 0.34912 0.35032 0.35347 0.35415 0.35515 Eigenvalues --- 0.35561 0.35584 0.35618 0.35727 0.35847 Eigenvalues --- 0.35962 0.36007 0.37143 0.37746 0.38579 Eigenvalues --- 0.40133 0.40888 0.41060 0.42860 0.43044 Eigenvalues --- 0.44234 0.45867 0.46042 0.46774 0.47093 Eigenvalues --- 0.47274 0.47579 0.48056 0.48759 0.48846 Eigenvalues --- 0.49370 0.49951 0.51639 0.52889 0.53836 Eigenvalues --- 0.54647 0.57606 0.59585 0.62200 0.65438 Eigenvalues --- 0.72411 0.75943 1.30322 Eigenvalue 1 is 4.88D-05 Eigenvector: D16 D15 D13 D14 D12 1 -0.40631 -0.39481 -0.35303 -0.34715 -0.21125 D9 D5 D67 D63 D6 1 0.18991 0.14221 -0.13125 -0.12682 0.12565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.94765883D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06023 0.02397 0.45488 0.16116 0.29976 Iteration 1 RMS(Cart)= 0.00001850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27640 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00001 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71296 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86213 0.00000 0.00000 0.00000 0.00000 1.86213 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 -0.00001 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00001 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 -0.00001 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15312 0.00000 0.00000 0.00000 0.00000 2.15312 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023 A44 2.24674 0.00000 0.00000 0.00000 0.00000 2.24674 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07664 0.00000 0.00000 0.00000 0.00000 2.07665 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09190 0.00000 0.00000 0.00000 0.00000 2.09189 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08851 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11863 A80 2.08307 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D2 3.12797 0.00000 0.00000 0.00000 0.00000 3.12797 D3 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D4 -3.11254 0.00000 0.00000 0.00000 0.00000 -3.11254 D5 1.25267 0.00000 0.00000 0.00002 0.00001 1.25268 D6 -0.86165 0.00000 0.00000 0.00002 0.00001 -0.86164 D7 -2.96207 0.00000 0.00000 0.00002 0.00001 -2.96206 D8 0.00543 0.00000 0.00000 -0.00001 -0.00001 0.00542 D9 3.08587 0.00000 0.00000 0.00001 0.00001 3.08588 D10 -0.00664 0.00000 0.00000 0.00001 0.00001 -0.00663 D11 -3.14156 0.00000 0.00000 0.00000 -0.00001 -3.14157 D12 -3.08046 0.00000 0.00000 -0.00001 -0.00001 -3.08047 D13 0.06780 0.00000 0.00000 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D69 -0.01464 0.00000 0.00000 0.00000 0.00000 -0.01464 D70 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D71 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02662 0.00000 0.00000 0.00000 0.00000 -0.02662 D73 2.83223 0.00000 -0.00001 0.00001 0.00000 2.83224 D74 -0.30744 0.00000 -0.00001 0.00001 0.00000 -0.30744 D75 -0.32087 0.00000 -0.00001 0.00001 0.00001 -0.32086 D76 2.82265 0.00000 -0.00001 0.00002 0.00001 2.82265 D77 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D78 -0.02870 0.00000 0.00000 0.00000 0.00000 -0.02869 D79 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D80 3.11099 0.00000 0.00000 0.00000 0.00000 3.11099 D81 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13552 D82 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D83 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D84 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14105 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00001 0.00001 -3.10909 D102 0.02649 0.00000 0.00000 0.00001 0.00001 0.02650 D103 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02296 0.00000 0.00000 0.00000 -0.00001 -0.02297 D106 3.10792 0.00000 0.00000 -0.00001 -0.00001 3.10791 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.258737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992417 7.926289 6.674493 2 9 0 -2.012816 10.810203 2.836183 3 9 0 2.405694 9.478097 -0.005465 4 8 0 1.073157 8.394355 4.464432 5 7 0 1.118378 11.165210 5.087053 6 7 0 2.145373 10.902013 5.926420 7 7 0 2.710382 12.537589 4.470290 8 7 0 -0.510284 7.358251 6.485307 9 7 0 3.788286 4.284531 11.982171 10 6 0 3.071101 11.749495 5.517621 11 6 0 1.475772 12.135524 4.227527 12 6 0 -0.105459 10.395142 5.143028 13 6 0 -0.065149 9.168718 4.190196 14 6 0 -1.364596 8.317171 4.369818 15 6 0 -1.370801 7.101471 3.431850 16 6 0 -1.497902 7.857764 5.798258 17 6 0 -2.208665 7.236084 8.038996 18 6 0 -0.890098 7.008180 7.764561 19 6 0 2.997593 4.747221 11.271062 20 6 0 0.110572 6.431327 8.681485 21 6 0 -0.107797 6.401570 10.064133 22 6 0 0.833109 5.847180 10.916909 23 6 0 2.017935 5.319314 10.391275 24 6 0 2.251958 5.351868 9.012382 25 6 0 1.301716 5.905068 8.168319 26 6 0 0.058988 9.653596 2.748379 27 6 0 1.184427 9.329532 1.992918 28 6 0 1.307932 9.805449 0.697722 29 6 0 0.345577 10.605353 0.104153 30 6 0 -0.782863 10.935008 0.846546 31 6 0 -0.904606 10.458180 2.140360 32 1 0 4.038757 11.805510 5.995662 33 1 0 0.814010 12.512956 3.461302 34 1 0 0.913089 7.954405 5.318299 35 1 0 -2.220341 8.953362 4.133338 36 1 0 -2.756990 7.022408 8.944279 37 1 0 -1.011012 6.829451 10.485058 38 1 0 0.658668 5.829532 11.986521 39 1 0 3.171167 4.943537 8.608229 40 1 0 1.476981 5.926922 7.099241 41 1 0 1.959537 8.711319 2.425291 42 1 0 0.477184 10.960366 -0.910681 43 1 0 -1.567703 11.557576 0.433968 44 1 0 -0.945218 11.045646 4.896460 45 1 0 -0.213818 10.059739 6.174860 46 1 0 -0.489622 6.482494 3.612921 47 1 0 -2.265658 6.497504 3.598675 48 1 0 -1.362891 7.423530 2.388156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899919 0.000000 3 F 8.727517 5.419659 0.000000 4 O 4.651059 4.243908 4.788542 0.000000 5 N 5.468931 3.872573 5.516998 2.840306 0.000000 6 N 5.984265 5.181557 6.105945 3.094415 1.352231 7 N 7.657970 5.287983 5.430074 4.454989 2.190501 8 N 2.553320 5.243060 7.424742 2.768525 4.370422 9 N 9.349427 12.644615 13.137279 8.987712 10.100238 10 C 7.260958 5.823967 6.008868 4.044496 2.083244 11 C 6.608329 3.982784 5.083788 3.770222 1.344628 12 C 4.095748 3.021891 5.801193 2.419251 1.447036 13 C 4.035377 2.884655 4.878970 1.403775 2.488186 14 C 2.848529 2.997905 5.891174 2.440809 3.845895 15 C 3.718158 3.810734 5.632531 2.951391 5.044768 16 C 1.733798 4.213778 7.179607 2.945738 4.276674 17 C 1.718289 6.315215 9.541084 4.988933 5.934746 18 C 2.539866 6.324934 8.794091 4.082487 5.337033 19 C 8.192383 11.533045 12.243022 7.958344 9.108458 20 C 3.986411 7.605977 9.487543 4.750113 6.028703 21 C 4.704834 8.678042 10.824946 6.059909 6.997649 22 C 6.079099 9.900961 11.617007 6.941195 7.896205 23 C 6.761244 10.172327 11.204376 6.743586 7.944714 24 C 6.292602 9.280472 9.918214 5.597334 7.105502 25 C 4.975583 7.967317 8.988662 4.468507 6.098926 26 C 5.263937 2.374410 3.622359 2.357767 2.979375 27 C 6.429017 3.622961 2.346721 2.644866 3.598297 28 C 7.599081 4.075526 1.344141 4.029195 4.599033 29 C 7.841490 3.614964 2.350916 4.942664 5.073456 30 C 6.920946 2.342438 3.607688 4.794668 4.652914 31 C 5.597123 1.355072 4.064876 3.684052 3.643536 32 H 8.058944 6.898876 6.640577 4.772361 3.124767 33 H 6.771336 3.358733 4.874659 4.246917 2.133571 34 H 4.134372 4.783033 5.735152 0.973789 3.225661 35 H 2.847534 2.274541 6.229385 3.356969 4.116902 36 H 2.454457 7.225651 10.619870 6.051553 6.859991 37 H 4.432768 8.680743 11.346378 6.560535 7.243727 38 H 6.778234 10.755120 12.655902 7.958137 8.734040 39 H 7.115189 9.726663 9.764421 5.786263 7.437865 40 H 4.914611 7.361982 7.996887 3.632288 5.622914 41 H 6.572202 4.511511 2.587582 2.245936 3.716732 42 H 8.875731 4.501292 2.595321 5.985937 6.035387 43 H 7.359362 2.554864 4.506131 5.764092 5.387038 44 H 4.133136 2.332369 6.141229 3.360035 2.075825 45 H 3.538623 3.866052 6.737697 2.712079 2.044538 46 H 4.209721 4.653225 5.518080 2.612004 5.165903 47 H 3.468467 4.386877 6.610241 3.936402 5.954363 48 H 4.613113 3.477454 4.914560 3.344810 5.238407 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.463532 6.423279 0.000000 9 N 9.119340 11.211744 7.625023 0.000000 10 C 1.319968 1.359453 5.748544 9.901033 0.000000 11 C 2.203668 1.320928 5.644849 11.274764 2.087686 12 C 2.436568 3.601612 3.344892 9.963669 3.473488 13 C 3.302301 4.373935 2.956936 9.970914 4.273000 14 C 4.628639 5.867491 2.474807 10.038043 5.724832 15 C 5.747215 6.876466 3.182770 10.375901 6.759073 16 C 4.749456 6.432256 1.302666 8.885525 6.008338 17 C 6.071215 8.064653 2.305075 7.760394 7.389461 18 C 5.268280 7.374960 1.379601 6.862490 6.574184 19 C 8.195910 10.345183 6.482756 1.159722 9.063075 20 C 5.631858 7.860000 2.463300 5.387842 6.859860 21 C 6.515476 8.768349 3.726290 4.831168 7.705612 22 C 7.223459 9.478641 4.871052 3.508522 8.306519 23 C 7.149665 9.361680 5.079936 2.595355 8.136885 24 C 6.351270 8.513245 4.247548 3.509866 7.335802 25 C 5.541419 7.723347 2.868382 4.832664 6.656895 26 C 4.001436 4.279285 4.422364 11.313595 4.597207 27 C 4.343794 4.330997 5.190332 11.489877 4.673252 28 C 5.407684 4.864537 6.541469 12.805135 5.488124 29 C 6.101317 5.328132 7.210776 13.888569 6.167915 30 C 5.863512 5.282286 6.683047 13.752324 6.110267 31 C 4.881968 4.777097 5.351973 12.529902 5.373978 32 H 2.099049 2.151112 6.380567 9.615932 1.080750 33 H 3.231791 2.148229 6.121220 12.213047 3.147345 34 H 3.252189 4.995494 1.934760 8.132769 4.370292 35 H 5.106059 6.105100 3.316689 10.931869 6.142797 36 H 6.942044 8.962475 3.347689 7.717862 8.249484 37 H 6.879659 9.088952 4.065510 5.634823 8.096044 38 H 8.041466 10.281114 5.828104 3.490209 9.094640 39 H 6.614211 8.660513 4.887814 3.492650 7.475489 40 H 5.154977 7.220359 2.524845 5.646467 6.240601 41 H 4.134196 4.402968 4.941106 10.689936 4.475331 42 H 7.037912 6.035698 8.285587 14.891467 6.976689 43 H 6.662111 5.962745 7.441180 14.660996 6.884683 44 H 3.260858 3.971262 4.038624 10.877777 4.124567 45 H 2.517325 4.194787 2.735380 9.115631 3.752057 46 H 5.641598 6.902121 3.002995 9.652766 6.636861 47 H 6.653967 7.874217 3.486383 10.574994 7.729602 48 H 6.076765 6.861518 4.185433 11.332831 6.940303 11 12 13 14 15 11 C 0.000000 12 C 2.523363 0.000000 13 C 3.343317 1.553586 0.000000 14 C 4.761066 2.549753 1.563956 0.000000 15 C 5.837617 3.921414 2.559947 1.535497 0.000000 16 C 5.441431 2.967577 2.521359 1.506409 2.487574 17 C 7.218510 4.773862 4.810717 3.917151 4.684648 18 C 6.663153 4.354263 4.257294 3.669181 4.360294 19 C 10.320578 8.892735 8.892057 8.910690 9.277856 20 C 7.364738 5.317816 5.262686 4.931835 5.495655 21 C 8.333780 6.337657 6.493232 6.137939 6.787653 22 C 9.203484 7.409627 7.555671 7.334519 7.902948 23 C 9.205784 7.603744 7.590160 7.529051 7.943124 24 C 8.337583 6.779670 6.571971 6.589832 6.879523 25 C 7.374192 5.594040 5.324020 5.230303 5.568471 26 C 3.217938 2.512226 1.526221 2.538048 3.004126 27 C 3.598882 3.566864 2.532850 3.629331 3.682930 28 C 4.232841 4.701718 3.806330 4.779295 4.686423 29 C 4.541033 5.063387 4.350674 5.133845 5.128032 30 C 4.239541 4.382932 3.849012 4.427745 4.661060 31 C 3.582730 3.107833 2.563051 3.125059 3.626676 32 H 3.131150 4.459893 5.201387 6.633860 7.613438 33 H 1.080503 2.856354 3.533855 4.814180 5.835960 34 H 4.357540 2.650539 1.924609 2.493805 3.082587 35 H 4.878143 2.751532 2.166671 1.092227 2.154832 36 H 8.142971 5.731969 5.869750 4.953874 5.684598 37 H 8.572935 6.486252 6.781750 6.303531 7.067616 38 H 10.031709 8.262087 8.512154 8.264147 8.883636 39 H 8.590087 7.243196 6.917002 7.065316 7.216721 40 H 6.840576 5.127950 4.620600 4.608427 4.789487 41 H 3.899649 3.805989 2.724601 3.871226 3.833526 42 H 5.364639 6.107891 5.433513 6.185652 6.096203 43 H 4.897740 5.066030 4.698251 5.102195 5.374285 44 H 2.737973 1.090480 2.190021 2.810303 4.228797 45 H 3.309940 1.090373 2.180576 2.760255 4.196911 46 H 6.016416 4.218723 2.780148 2.168989 1.091969 47 H 6.795662 4.716255 3.511056 2.172041 1.092417 48 H 5.800361 4.242751 2.824387 2.173840 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431578 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735408 6.614062 5.702773 0.000000 20 C 3.596513 2.537575 1.474737 4.228122 0.000000 21 C 4.717052 3.035003 2.503598 3.719811 1.400103 22 C 5.972993 4.411783 3.775535 2.453635 2.420829 23 C 6.316695 5.203015 4.267148 1.435634 2.792488 24 C 5.538191 4.939120 3.764696 2.454221 2.420797 25 C 4.155486 3.756475 2.486749 3.720702 1.399682 26 C 3.866612 6.243176 5.749876 10.263724 6.751845 27 C 4.882787 7.242282 6.557758 10.505669 7.368152 28 C 6.138538 8.535947 7.911779 11.842134 8.749790 29 C 6.585629 8.990988 8.552684 12.886068 9.541925 30 C 5.873685 8.212569 7.955527 12.698468 9.081169 31 C 4.527073 6.846633 6.598057 11.454778 7.748061 32 H 6.802813 8.005320 7.101900 8.873179 7.178170 33 H 5.698870 7.611650 7.191980 11.227957 8.045579 34 H 2.460199 4.202800 3.182927 7.075774 3.778203 35 H 2.119956 4.266538 4.328864 9.791096 5.699075 36 H 3.490067 1.079748 2.208444 6.611023 2.939618 37 H 4.822923 2.753715 2.729042 4.585019 2.160864 38 H 6.859965 5.077691 4.648961 2.674668 3.403797 39 H 6.179714 5.875576 4.633400 2.675695 3.403840 40 H 3.777650 4.022565 2.686044 4.594349 2.150580 41 H 4.905033 7.145901 6.287201 9.748810 6.910643 42 H 7.650946 10.058865 9.630631 13.905052 10.613964 43 H 6.516832 8.770552 8.654118 13.589167 9.854774 44 H 3.358764 5.097508 4.952794 9.790376 6.060779 45 H 2.576703 3.927779 3.506639 8.031642 4.421964 46 H 2.771948 4.807613 4.203908 8.591796 5.104233 47 H 2.697762 4.501688 4.416737 9.467355 5.611221 48 H 3.440289 5.716858 5.413112 10.250974 6.539231 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386158 0.000000 26 C 8.007731 9.045052 9.002074 7.908964 6.706085 27 C 8.682587 9.585813 9.343927 8.138446 7.062313 28 C 10.065800 10.969282 10.704881 9.479406 8.427503 29 C 10.820284 11.823435 11.686055 10.516176 9.382838 30 C 10.294255 11.397789 11.422887 10.347100 9.124370 31 C 8.937403 10.065228 10.150212 9.124857 7.869877 32 H 7.934036 8.366395 8.091717 7.344573 6.857627 33 H 9.044122 10.000951 10.060937 9.174060 8.127610 34 H 5.096710 5.982578 5.822326 4.712963 3.531774 35 H 6.793292 8.061561 8.386362 7.535070 6.162633 36 H 2.942403 4.261601 5.272023 5.280615 4.280614 37 H 1.084462 2.133573 3.385827 3.872854 3.401540 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243829 9.032149 8.658292 7.400080 6.425740 42 H 11.898376 12.890432 12.725156 11.535695 10.424208 43 H 11.020699 12.176395 12.284978 11.255657 10.000229 44 H 6.998111 8.150602 8.471372 7.718928 6.494560 45 H 5.340401 6.428744 6.725363 6.024585 4.850980 46 H 6.463009 7.449933 7.320309 6.160256 4.928891 47 H 6.816724 7.973822 8.116447 7.143498 5.827416 48 H 7.844762 8.946895 8.939107 7.825553 6.543404 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384248 32 H 5.569034 5.504509 6.286956 7.056191 7.107685 33 H 3.042081 3.525273 3.900247 3.889580 3.446284 34 H 3.197065 3.608705 4.993194 5.876812 5.635319 35 H 2.757495 4.039225 4.997821 5.054438 4.098325 36 H 7.296716 8.317392 9.605967 10.030516 9.207546 37 H 8.305234 9.120680 10.489329 11.129285 10.478959 38 H 10.016304 10.601817 11.986094 12.810042 12.338677 39 H 8.136839 8.182079 9.470267 10.599974 10.572408 40 H 5.901593 6.143116 7.486721 8.491116 8.323702 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409951 3.868944 3.377690 2.162439 1.083413 44 H 2.749634 3.988859 4.923837 4.982592 4.054677 45 H 3.461235 4.469555 5.690292 6.120793 5.429626 46 H 3.332310 3.678651 4.771961 5.477862 5.250115 47 H 4.010972 4.743618 5.668206 5.992049 5.428106 48 H 2.669212 3.205914 3.957827 4.273117 3.878592 31 32 33 34 35 31 C 0.000000 32 H 6.412137 0.000000 33 H 2.986743 4.162025 0.000000 34 H 4.435336 5.005960 4.923276 0.000000 35 H 2.822693 7.125960 4.725423 3.495773 0.000000 36 H 7.844054 8.817856 8.541732 5.242693 5.211692 37 H 9.100165 8.391426 9.217705 5.626997 6.805720 38 H 10.991593 9.111955 10.833820 7.003214 8.928577 39 H 9.426375 7.393571 9.452151 4.998788 8.072899 40 H 7.127044 6.506795 7.553144 2.756885 5.623709 41 H 3.366901 5.161852 4.103412 3.168196 4.521878 42 H 3.386795 7.816434 4.651690 6.930079 6.061916 43 H 2.135449 7.901032 3.968634 6.556970 4.570909 44 H 2.818308 5.160004 2.703250 3.631394 2.566310 45 H 4.112558 4.600459 3.799750 2.536937 3.068879 46 H 4.259897 7.383642 6.171622 2.653758 3.061276 47 H 4.434647 8.582897 6.759355 3.896677 2.513793 48 H 3.079046 7.835410 5.638510 3.748019 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336594 0.000000 38 H 4.727040 2.458060 0.000000 39 H 6.291079 4.956791 4.302383 0.000000 40 H 4.746659 4.297491 4.956272 2.472723 0.000000 41 H 8.221633 8.793488 10.070456 7.341182 5.461825 42 H 11.094486 12.212373 13.881506 11.578835 9.512833 43 H 9.716355 11.121578 13.085439 11.533471 9.241225 44 H 5.987804 7.000933 8.947025 8.243639 6.076235 45 H 4.833507 5.445006 7.240945 6.599616 4.559985 46 H 5.818578 6.900616 8.477153 6.381448 4.041115 47 H 5.393739 7.007610 8.908077 7.554437 5.156246 48 H 6.714698 8.126290 9.937613 8.086863 5.700792 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519186 0.000000 44 H 4.471393 5.979413 4.534689 0.000000 45 H 4.538829 7.175897 6.085587 1.772361 0.000000 46 H 3.518026 6.438091 6.084772 4.762079 4.408660 47 H 4.912237 6.911917 6.008896 4.910540 4.851422 48 H 3.563468 5.174689 4.577241 4.425581 4.754902 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321108 0.0729817 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5291028551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4866487652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000000 0.000004 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3661 3659. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2800 2681. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000000383 0.000001546 0.000000978 2 9 0.000000431 0.000001576 0.000001342 3 9 -0.000001220 -0.000000140 -0.000000561 4 8 -0.000000136 -0.000000789 -0.000000231 5 7 -0.000000074 0.000000638 0.000000544 6 7 0.000002360 -0.000002181 0.000000209 7 7 0.000001062 -0.000001025 -0.000000010 8 7 -0.000000841 0.000000679 -0.000000194 9 7 -0.000000218 -0.000002902 -0.000001865 10 6 0.000001230 -0.000001152 -0.000000632 11 6 0.000002359 -0.000000744 -0.000000166 12 6 0.000001797 0.000000108 0.000000218 13 6 -0.000000451 0.000000203 0.000000839 14 6 -0.000000020 0.000001558 0.000000481 15 6 -0.000001645 0.000001085 0.000000022 16 6 0.000000785 0.000000708 0.000000426 17 6 0.000000289 0.000000710 0.000000638 18 6 -0.000000111 0.000000091 0.000000898 19 6 -0.000000328 -0.000002518 -0.000001755 20 6 -0.000000431 -0.000000251 -0.000000394 21 6 0.000000417 -0.000000661 -0.000000244 22 6 0.000000179 -0.000001176 -0.000000786 23 6 0.000000139 -0.000001890 -0.000000766 24 6 -0.000000822 -0.000001457 -0.000001457 25 6 -0.000000137 -0.000001219 -0.000000603 26 6 -0.000000155 0.000000834 0.000000151 27 6 -0.000000333 0.000000073 -0.000000269 28 6 -0.000001012 0.000000468 -0.000000134 29 6 -0.000000601 0.000000934 0.000000393 30 6 0.000000030 0.000001424 0.000000666 31 6 -0.000000223 0.000001259 0.000000637 32 1 0.000001840 -0.000002185 -0.000000551 33 1 0.000001460 0.000000444 0.000000797 34 1 -0.000000562 0.000000123 -0.000000614 35 1 -0.000000243 0.000001844 0.000000763 36 1 0.000000301 0.000000920 0.000000624 37 1 0.000000707 -0.000000210 0.000000205 38 1 0.000000572 -0.000001338 -0.000000519 39 1 -0.000000820 -0.000002091 -0.000001539 40 1 -0.000000783 -0.000000915 -0.000000844 41 1 -0.000000917 -0.000000199 -0.000000397 42 1 -0.000000672 0.000001027 0.000000406 43 1 -0.000000067 0.000001877 0.000001249 44 1 0.000001038 0.000000864 0.000000733 45 1 0.000000758 0.000000026 0.000000655 46 1 -0.000001492 0.000000857 -0.000000049 47 1 -0.000001541 0.000001780 0.000000483 48 1 -0.000001515 0.000001389 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002902 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000216 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= 1.73D-10 DEPred=-6.26D-11 R=-2.77D+00 Trust test=-2.77D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00012 0.00262 0.00529 0.00654 0.00770 Eigenvalues --- 0.01239 0.01294 0.01456 0.01729 0.01825 Eigenvalues --- 0.01993 0.02054 0.02086 0.02145 0.02147 Eigenvalues --- 0.02166 0.02171 0.02192 0.02210 0.02213 Eigenvalues --- 0.02238 0.02243 0.02265 0.02273 0.02291 Eigenvalues --- 0.02368 0.02463 0.02535 0.02588 0.03109 Eigenvalues --- 0.03273 0.03845 0.04468 0.04906 0.05018 Eigenvalues --- 0.05277 0.05471 0.05584 0.05651 0.05965 Eigenvalues --- 0.06347 0.06529 0.06819 0.06978 0.08132 Eigenvalues --- 0.08458 0.09209 0.09614 0.10814 0.13448 Eigenvalues --- 0.13954 0.15161 0.15740 0.15799 0.15917 Eigenvalues --- 0.15958 0.15998 0.16003 0.16007 0.16045 Eigenvalues --- 0.16086 0.16254 0.16373 0.18099 0.18952 Eigenvalues --- 0.20471 0.20699 0.21772 0.22012 0.22614 Eigenvalues --- 0.22863 0.23096 0.23800 0.24166 0.24648 Eigenvalues --- 0.24884 0.24957 0.25010 0.25270 0.25506 Eigenvalues --- 0.26062 0.26366 0.27500 0.28796 0.29007 Eigenvalues --- 0.29831 0.30480 0.31054 0.31610 0.32426 Eigenvalues --- 0.33700 0.34308 0.34392 0.34606 0.34678 Eigenvalues --- 0.35022 0.35142 0.35372 0.35452 0.35509 Eigenvalues --- 0.35563 0.35578 0.35610 0.35782 0.35938 Eigenvalues --- 0.36003 0.36222 0.37417 0.37454 0.38218 Eigenvalues --- 0.40579 0.40773 0.41589 0.42736 0.43088 Eigenvalues --- 0.44119 0.45876 0.46032 0.46588 0.47082 Eigenvalues --- 0.47464 0.47700 0.48070 0.48784 0.48880 Eigenvalues --- 0.49103 0.50477 0.52291 0.53206 0.53854 Eigenvalues --- 0.54769 0.57145 0.59520 0.63085 0.65201 Eigenvalues --- 0.71280 0.77174 1.29937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-2.66869798D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.13590 0.16876 0.31886 0.11074 0.26575 Iteration 1 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27640 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71296 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86213 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 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.821447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992421 7.926268 6.674481 2 9 0 -2.012816 10.810201 2.836192 3 9 0 2.405686 9.478110 -0.005475 4 8 0 1.073161 8.394347 4.464424 5 7 0 1.118381 11.165206 5.087058 6 7 0 2.145389 10.901990 5.926406 7 7 0 2.710385 12.537581 4.470286 8 7 0 -0.510280 7.358257 6.485309 9 7 0 3.788281 4.284545 11.982185 10 6 0 3.071114 11.749473 5.517603 11 6 0 1.475771 12.135526 4.227536 12 6 0 -0.105452 10.395136 5.143031 13 6 0 -0.065143 9.168715 4.190194 14 6 0 -1.364591 8.317172 4.369816 15 6 0 -1.370800 7.101474 3.431844 16 6 0 -1.497898 7.857760 5.798256 17 6 0 -2.208670 7.236066 8.038987 18 6 0 -0.890099 7.008177 7.764561 19 6 0 2.997588 4.747231 11.271073 20 6 0 0.110571 6.431330 8.681488 21 6 0 -0.107801 6.401575 10.064136 22 6 0 0.833104 5.847187 10.916915 23 6 0 2.017931 5.319322 10.391285 24 6 0 2.251957 5.351875 9.012392 25 6 0 1.301717 5.905072 8.168326 26 6 0 0.058991 9.653599 2.748379 27 6 0 1.184429 9.329540 1.992914 28 6 0 1.307926 9.805459 0.697718 29 6 0 0.345567 10.605361 0.104153 30 6 0 -0.782871 10.935013 0.846551 31 6 0 -0.904608 10.458182 2.140364 32 1 0 4.038778 11.805476 5.995630 33 1 0 0.813998 12.512975 3.461328 34 1 0 0.913096 7.954406 5.318295 35 1 0 -2.220335 8.953366 4.133338 36 1 0 -2.756999 7.022380 8.944266 37 1 0 -1.011018 6.829454 10.485059 38 1 0 0.658659 5.829541 11.986527 39 1 0 3.171168 4.943544 8.608242 40 1 0 1.476985 5.926924 7.099248 41 1 0 1.959541 8.711330 2.425284 42 1 0 0.477169 10.960375 -0.910681 43 1 0 -1.567714 11.557578 0.433977 44 1 0 -0.945212 11.045640 4.896464 45 1 0 -0.213815 10.059729 6.174862 46 1 0 -0.489617 6.482500 3.612909 47 1 0 -2.265653 6.497505 3.598673 48 1 0 -1.362895 7.423535 2.388150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899914 0.000000 3 F 8.727519 5.419659 0.000000 4 O 4.651065 4.243906 4.788545 0.000000 5 N 5.468942 3.872573 5.517005 2.840313 0.000000 6 N 5.984282 5.181555 6.105932 3.094404 1.352232 7 N 7.657981 5.287980 5.430069 4.454988 2.190501 8 N 2.553320 5.243051 7.424751 2.768528 4.370413 9 N 9.349427 12.644607 13.137301 8.987718 10.100230 10 C 7.260973 5.823962 6.008850 4.044487 2.083244 11 C 6.608338 3.982783 5.083796 3.770229 1.344628 12 C 4.095758 3.021890 5.801196 2.419254 1.447035 13 C 4.035382 2.884653 4.878972 1.403775 2.488186 14 C 2.848529 2.997897 5.891175 2.440808 3.845892 15 C 3.718149 3.810727 5.632531 2.951388 5.044767 16 C 1.733800 4.213771 7.179610 2.945739 4.276671 17 C 1.718290 6.315210 9.541091 4.988941 5.934753 18 C 2.539867 6.324926 8.794101 4.082494 5.337031 19 C 8.192383 11.533038 12.243043 7.958350 9.108450 20 C 3.986411 7.605969 9.487557 4.750120 6.028697 21 C 4.704836 8.678032 10.824960 6.059916 6.997643 22 C 6.079100 9.900952 11.617023 6.941202 7.896198 23 C 6.761244 10.172320 11.204396 6.743593 7.944707 24 C 6.292601 9.280466 9.918235 5.597339 7.105495 25 C 4.975583 7.967312 8.988680 4.468513 6.098920 26 C 5.263940 2.374410 3.622359 2.357768 2.979376 27 C 6.429021 3.622961 2.346722 2.644868 3.598300 28 C 7.599082 4.075526 1.344141 4.029197 4.599038 29 C 7.841487 3.614965 2.350916 4.942666 5.073462 30 C 6.920942 2.342438 3.607688 4.794669 4.652919 31 C 5.597122 1.355072 4.064876 3.684052 3.643538 32 H 8.058961 6.898870 6.640549 4.772345 3.124767 33 H 6.771341 3.358737 4.874690 4.246936 2.133571 34 H 4.134380 4.783028 5.735157 0.973789 3.225655 35 H 2.847534 2.274531 6.229382 3.356968 4.116897 36 H 2.454457 7.225646 10.619877 6.051562 6.860003 37 H 4.432771 8.680732 11.346389 6.560544 7.243721 38 H 6.778236 10.755109 12.655918 7.958145 8.734033 39 H 7.115188 9.726659 9.764444 5.786268 7.437859 40 H 4.914610 7.361980 7.996905 3.632292 5.622909 41 H 6.572209 4.511511 2.587583 2.245939 3.716733 42 H 8.875728 4.501293 2.595320 5.985938 6.035394 43 H 7.359354 2.554863 4.506132 5.764092 5.387042 44 H 4.133146 2.332365 6.141227 3.360036 2.075822 45 H 3.538634 3.866048 6.737702 2.712084 2.044540 46 H 4.209716 4.653216 5.518076 2.611994 5.165899 47 H 3.468451 4.386873 6.610242 3.936397 5.954361 48 H 4.613104 3.477448 4.914563 3.344811 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463518 6.423270 0.000000 9 N 9.119327 11.211738 7.625023 0.000000 10 C 1.319968 1.359453 5.748532 9.901025 0.000000 11 C 2.203669 1.320927 5.644841 11.274758 2.087685 12 C 2.436568 3.601610 3.344881 9.963659 3.473486 13 C 3.302291 4.373930 2.956934 9.970914 4.272989 14 C 4.628630 5.867484 2.474809 10.038044 5.724822 15 C 5.747203 6.876459 3.182779 10.375912 6.759060 16 C 4.749452 6.432252 1.302665 8.885524 6.008333 17 C 6.071230 8.064663 2.305076 7.760394 7.389475 18 C 5.268280 7.374959 1.379602 6.862490 6.574185 19 C 8.195899 10.345179 6.482756 1.159722 9.063068 20 C 5.631852 7.859997 2.463300 5.387842 6.859856 21 C 6.515475 8.768346 3.726289 4.831168 7.705614 22 C 7.223455 9.478638 4.871052 3.508522 8.306518 23 C 7.149656 9.361676 5.079936 2.595355 8.136880 24 C 6.351256 8.513240 4.247549 3.509865 7.335791 25 C 5.541405 7.723342 2.868383 4.832663 6.656885 26 C 4.001424 4.279276 4.422366 11.313599 4.597192 27 C 4.343778 4.330986 5.190338 11.489889 4.673231 28 C 5.407671 4.864531 6.541474 12.805149 5.488107 29 C 6.101310 5.328129 7.210778 13.888580 6.167904 30 C 5.863508 5.282283 6.683045 13.752327 6.110260 31 C 4.881962 4.777092 5.351969 12.529901 5.373969 32 H 2.099048 2.151112 6.380554 9.615923 1.080750 33 H 3.231792 2.148228 6.121217 12.213043 3.147344 34 H 3.252168 4.995484 1.934765 8.132773 4.370275 35 H 5.106052 6.105090 3.316689 10.931868 6.142787 36 H 6.942065 8.962490 3.347690 7.717861 8.249505 37 H 6.879663 9.088951 4.065509 5.634822 8.096049 38 H 8.041466 10.281111 5.828103 3.490210 9.094642 39 H 6.614193 8.660507 4.887816 3.492649 7.475475 40 H 5.154959 7.220353 2.524848 5.646465 6.240587 41 H 4.134173 4.402953 4.941116 10.689951 4.475304 42 H 7.037906 6.035697 8.285589 14.891479 6.976680 43 H 6.662110 5.962745 7.441175 14.660996 6.884679 44 H 3.260863 3.971260 4.038612 10.877766 4.124569 45 H 2.517335 4.194791 2.735365 9.115620 3.752064 46 H 5.641579 6.902109 3.003009 9.652782 6.636842 47 H 6.653956 7.874210 3.486388 10.574998 7.729589 48 H 6.076756 6.861514 4.185442 11.332845 6.940292 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343318 1.553586 0.000000 14 C 4.761063 2.549750 1.563954 0.000000 15 C 5.837616 3.921412 2.559945 1.535497 0.000000 16 C 5.441428 2.967574 2.521359 1.506410 2.487575 17 C 7.218516 4.773867 4.810722 3.917152 4.684646 18 C 6.663151 4.354259 4.257296 3.669183 4.360300 19 C 10.320573 8.892726 8.892058 8.910692 9.277866 20 C 7.364734 5.317809 5.262687 4.931837 5.495663 21 C 8.333774 6.337650 6.493233 6.137941 6.787660 22 C 9.203478 7.409619 7.555672 7.334521 7.902957 23 C 9.205779 7.603736 7.590162 7.529054 7.943134 24 C 8.337579 6.779662 6.571972 6.589835 6.879534 25 C 7.374189 5.594032 5.324021 5.230306 5.568481 26 C 3.217939 2.512226 1.526222 2.538047 3.004126 27 C 3.598885 3.566865 2.532851 3.629332 3.682932 28 C 4.232848 4.701720 3.806331 4.779294 4.686422 29 C 4.541042 5.063389 4.350674 5.133841 5.128027 30 C 4.239547 4.382934 3.849012 4.427740 4.661054 31 C 3.582732 3.107834 2.563050 3.125054 3.626671 32 H 3.131149 4.459891 5.201373 6.633847 7.613420 33 H 1.080503 2.856354 3.533866 4.814183 5.835971 34 H 4.357536 2.650532 1.924607 2.493807 3.082592 35 H 4.878136 2.751528 2.166670 1.092228 2.154833 36 H 8.142981 5.731978 5.869756 4.953875 5.684593 37 H 8.572928 6.486246 6.781751 6.303532 7.067622 38 H 10.031702 8.262079 8.512155 8.264148 8.883643 39 H 8.590084 7.243188 6.917003 7.065319 7.216733 40 H 6.840575 5.127943 4.620602 4.608431 4.789499 41 H 3.899649 3.805989 2.724602 3.871230 3.833532 42 H 5.364649 6.107894 5.433514 6.185648 6.096197 43 H 4.897746 5.066031 4.698250 5.102187 5.374276 44 H 2.737969 1.090480 2.190019 2.810298 4.228792 45 H 3.309941 1.090374 2.180577 2.760251 4.196908 46 H 6.016412 4.218717 2.780142 2.168988 1.091969 47 H 6.795661 4.716253 3.511055 2.172042 1.092416 48 H 5.800364 4.242752 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735407 6.614061 5.702772 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717052 3.035005 2.503598 3.719811 1.400103 22 C 5.972993 4.411785 3.775535 2.453635 2.420829 23 C 6.316695 5.203015 4.267147 1.435633 2.792488 24 C 5.538190 4.939118 3.764696 2.454221 2.420797 25 C 4.155486 3.756473 2.486749 3.720701 1.399683 26 C 3.866612 6.243180 5.749879 10.263728 6.751849 27 C 4.882790 7.242289 6.557766 10.505681 7.368162 28 C 6.138539 8.535951 7.911787 11.842148 8.749799 29 C 6.585627 8.990988 8.552687 12.886078 9.541930 30 C 5.873681 8.212567 7.955526 12.698471 9.081169 31 C 4.527069 6.846632 6.598055 11.454778 7.748059 32 H 6.802808 8.005337 7.101902 8.873172 7.178167 33 H 5.698870 7.611652 7.191978 11.227954 8.045575 34 H 2.460202 4.202809 3.182935 7.075778 3.778210 35 H 2.119956 4.266538 4.328864 9.791095 5.699074 36 H 3.490068 1.079748 2.208444 6.611021 2.939617 37 H 4.822923 2.753719 2.729043 4.585018 2.160864 38 H 6.859965 5.077692 4.648960 2.674669 3.403797 39 H 6.179713 5.875574 4.633400 2.675694 3.403840 40 H 3.777650 4.022563 2.686044 4.594348 2.150580 41 H 4.905039 7.145911 6.287213 9.748825 6.910657 42 H 7.650943 10.058865 9.630633 13.905063 10.613969 43 H 6.516825 8.770545 8.654113 13.589167 9.854770 44 H 3.358759 5.097512 4.952789 9.790366 6.060770 45 H 2.576697 3.927784 3.506632 8.031632 4.421954 46 H 2.771951 4.807616 4.203919 8.591812 5.104246 47 H 2.697760 4.501679 4.416736 9.467359 5.611223 48 H 3.440290 5.716855 5.413118 10.250987 6.539241 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007733 9.045055 9.002079 7.908969 6.706090 27 C 8.682595 9.585823 9.343940 8.138459 7.062325 28 C 10.065809 10.969292 10.704895 9.479421 8.427516 29 C 10.820288 11.823440 11.686064 10.516186 9.382847 30 C 10.294254 11.397789 11.422891 10.347105 9.124374 31 C 8.937400 10.065225 10.150212 9.124859 7.869879 32 H 7.934041 8.366397 8.091711 7.344559 6.857614 33 H 9.044114 10.000944 10.060934 9.174061 8.127611 34 H 5.096717 5.982584 5.822332 4.712968 3.531780 35 H 6.793290 8.061560 8.386362 7.535071 6.162634 36 H 2.942407 4.261603 5.272023 5.280613 4.280612 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243842 9.032163 8.658308 7.400097 6.425756 42 H 11.898380 12.890439 12.725166 11.535706 10.424218 43 H 11.020693 12.176390 12.284977 11.255659 10.000230 44 H 6.998102 8.150592 8.471363 7.718919 6.494552 45 H 5.340392 6.428734 6.725353 6.024575 4.850970 46 H 6.463023 7.449947 7.320325 6.160273 4.928907 47 H 6.816725 7.973825 8.116452 7.143502 5.827421 48 H 7.844770 8.946905 8.939120 7.825568 6.543418 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384248 32 H 5.569014 5.504481 6.286931 7.056174 7.107674 33 H 3.042098 3.525297 3.900276 3.889608 3.446305 34 H 3.197065 3.608708 4.993198 5.876813 5.635319 35 H 2.757493 4.039225 4.997817 5.054431 4.098317 36 H 7.296721 8.317399 9.605972 10.030517 9.207544 37 H 8.305235 9.120687 10.489335 11.129286 10.478955 38 H 10.016307 10.601826 11.986104 12.810047 12.338676 39 H 8.136846 8.182094 9.470284 10.599987 10.572416 40 H 5.901599 6.143128 7.486735 8.491127 8.323709 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749631 3.988856 4.923835 4.982590 4.054675 45 H 3.461236 4.469558 5.690295 6.120795 5.429627 46 H 3.332305 3.678648 4.771955 5.477854 5.250106 47 H 4.010973 4.743622 5.668207 5.992047 5.428103 48 H 2.669216 3.205921 3.957829 4.273114 3.878587 31 32 33 34 35 31 C 0.000000 32 H 6.412124 0.000000 33 H 2.986759 4.162025 0.000000 34 H 4.435334 5.005938 4.923281 0.000000 35 H 2.822686 7.125949 4.725420 3.495773 0.000000 36 H 7.844053 8.817882 8.541737 5.242703 5.211692 37 H 9.100160 8.391436 9.217694 5.627004 6.805718 38 H 10.991589 9.111961 10.833810 7.003221 8.928575 39 H 9.426379 7.393550 9.452156 4.998792 8.072901 40 H 7.127048 6.506775 7.553150 2.756890 5.623712 41 H 3.366901 5.161815 4.103433 3.168200 4.521880 42 H 3.386795 7.816418 4.651719 6.930081 6.061909 43 H 2.135448 7.901025 3.968651 6.556968 4.570898 44 H 2.818305 5.160007 2.703240 3.631388 2.566303 45 H 4.112558 4.600467 3.799747 2.536932 3.068873 46 H 4.259889 7.383617 6.171630 2.653762 3.061275 47 H 4.434645 8.582879 6.759364 3.896679 2.513797 48 H 3.079043 7.835394 5.638526 3.748027 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.727043 2.458059 0.000000 39 H 6.291076 4.956791 4.302383 0.000000 40 H 4.746655 4.297492 4.956272 2.472722 0.000000 41 H 8.221644 8.793500 10.070470 7.341200 5.461841 42 H 11.094486 12.212374 13.881511 11.578850 9.512845 43 H 9.716349 11.121570 13.085433 11.533476 9.241228 44 H 5.987812 7.000924 8.947015 8.243631 6.076228 45 H 4.833516 5.444998 7.240936 6.599606 4.559975 46 H 5.818578 6.900629 8.477167 6.381464 4.041132 47 H 5.393726 7.007611 8.908079 7.554443 5.156252 48 H 6.714693 8.126296 9.937622 8.086880 5.700808 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471389 5.979412 4.534686 0.000000 45 H 4.538832 7.175900 6.085586 1.772361 0.000000 46 H 3.518027 6.438082 6.084761 4.762071 4.408655 47 H 4.912243 6.911914 6.008890 4.910536 4.851416 48 H 3.563479 5.174684 4.577233 4.425578 4.754902 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321113 0.0729817 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5292108936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4867568110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000015 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 2736 2720. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3670 3669. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000094 0.000001612 0.000000945 2 9 0.000000384 0.000001707 0.000001126 3 9 -0.000001185 -0.000000091 -0.000000472 4 8 -0.000000375 -0.000000169 -0.000000228 5 7 0.000001375 -0.000000454 0.000000160 6 7 0.000001265 -0.000000854 -0.000000038 7 7 0.000001858 -0.000001080 -0.000000109 8 7 -0.000000353 0.000000117 -0.000000013 9 7 -0.000000151 -0.000003051 -0.000001844 10 6 0.000001679 -0.000001416 -0.000000148 11 6 0.000001445 -0.000000472 0.000000276 12 6 0.000000919 0.000000298 0.000000454 13 6 -0.000000100 0.000000467 0.000000230 14 6 -0.000000463 0.000001071 0.000000482 15 6 -0.000001379 0.000001265 0.000000269 16 6 -0.000000233 0.000000902 0.000000458 17 6 0.000000125 0.000000932 0.000000600 18 6 -0.000000022 0.000000216 0.000000072 19 6 -0.000000300 -0.000002320 -0.000001592 20 6 -0.000000088 -0.000000468 -0.000000327 21 6 0.000000323 -0.000000592 -0.000000225 22 6 0.000000357 -0.000001269 -0.000000658 23 6 -0.000000060 -0.000001827 -0.000001076 24 6 -0.000000564 -0.000001664 -0.000001093 25 6 -0.000000516 -0.000001003 -0.000000781 26 6 -0.000000272 0.000000633 0.000000270 27 6 -0.000000701 0.000000173 -0.000000089 28 6 -0.000000799 0.000000332 -0.000000082 29 6 -0.000000602 0.000000988 0.000000365 30 6 -0.000000206 0.000001415 0.000000835 31 6 0.000000010 0.000001205 0.000000728 32 1 0.000001882 -0.000001992 -0.000000528 33 1 0.000001501 0.000000074 0.000000530 34 1 -0.000000345 -0.000000296 -0.000000277 35 1 -0.000000185 0.000001566 0.000000879 36 1 0.000000301 0.000001014 0.000000711 37 1 0.000000680 -0.000000204 0.000000113 38 1 0.000000615 -0.000001349 -0.000000596 39 1 -0.000000909 -0.000002053 -0.000001538 40 1 -0.000000853 -0.000000892 -0.000000826 41 1 -0.000000845 -0.000000306 -0.000000476 42 1 -0.000000706 0.000001087 0.000000391 43 1 0.000000025 0.000001908 0.000001144 44 1 0.000001147 0.000000760 0.000000871 45 1 0.000001041 0.000000172 0.000000436 46 1 -0.000001646 0.000000758 -0.000000111 47 1 -0.000001640 0.000001707 0.000000443 48 1 -0.000001529 0.000001443 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003051 RMS 0.000000954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000088 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -2.36D-10 DEPred=-6.82D-11 R= 3.47D+00 Trust test= 3.47D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00260 0.00396 0.00472 0.00820 Eigenvalues --- 0.01323 0.01432 0.01502 0.01716 0.01808 Eigenvalues --- 0.01872 0.01995 0.02040 0.02076 0.02145 Eigenvalues --- 0.02153 0.02164 0.02178 0.02198 0.02209 Eigenvalues --- 0.02230 0.02232 0.02245 0.02259 0.02271 Eigenvalues --- 0.02388 0.02425 0.02496 0.02714 0.02874 Eigenvalues --- 0.03252 0.03767 0.04343 0.04684 0.04801 Eigenvalues --- 0.05313 0.05471 0.05608 0.05713 0.05812 Eigenvalues --- 0.06366 0.06589 0.06998 0.07184 0.08380 Eigenvalues --- 0.09085 0.09594 0.10443 0.12500 0.13820 Eigenvalues --- 0.14126 0.14485 0.15415 0.15643 0.15899 Eigenvalues --- 0.15974 0.16002 0.16013 0.16017 0.16031 Eigenvalues --- 0.16082 0.16258 0.16547 0.18842 0.19664 Eigenvalues --- 0.20589 0.21070 0.21951 0.22120 0.22822 Eigenvalues --- 0.23196 0.23263 0.23544 0.23886 0.24250 Eigenvalues --- 0.24635 0.24972 0.25045 0.25259 0.25614 Eigenvalues --- 0.26016 0.27605 0.27817 0.28907 0.29874 Eigenvalues --- 0.30417 0.31056 0.31966 0.32655 0.33020 Eigenvalues --- 0.34111 0.34517 0.34554 0.34924 0.35006 Eigenvalues --- 0.35190 0.35409 0.35425 0.35513 0.35561 Eigenvalues --- 0.35587 0.35620 0.35767 0.35934 0.36009 Eigenvalues --- 0.36830 0.37307 0.37627 0.38611 0.40488 Eigenvalues --- 0.41046 0.41896 0.42347 0.43218 0.44142 Eigenvalues --- 0.45515 0.45940 0.46160 0.46665 0.47071 Eigenvalues --- 0.47677 0.47984 0.48045 0.48262 0.49628 Eigenvalues --- 0.50270 0.51054 0.53069 0.53700 0.54995 Eigenvalues --- 0.56377 0.58949 0.62235 0.67351 0.71626 Eigenvalues --- 0.76003 0.99087 1.30048 Eigenvalue 1 is 1.28D-12 Eigenvector: D38 D35 D63 D65 D36 1 -0.22465 -0.21058 0.20604 0.20582 -0.20215 D37 D67 D33 D32 D34 1 -0.19533 0.18910 -0.18809 -0.18597 -0.18127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-4.38920408D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.40198 0.15734 0.13561 -0.00697 0.31204 Iteration 1 RMS(Cart)= 0.00002096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 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3.10793 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00001 0.00001 -0.00190 D109 3.13955 0.00000 0.00000 0.00001 0.00001 3.13956 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13567 0.00000 0.00000 -0.00001 -0.00001 -3.13568 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13985 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 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 0.000151 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.172223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992422 7.926256 6.674475 2 9 0 -2.012808 10.810222 2.836197 3 9 0 2.405657 9.478078 -0.005503 4 8 0 1.073166 8.394355 4.464420 5 7 0 1.118386 11.165208 5.087065 6 7 0 2.145373 10.901994 5.926441 7 7 0 2.710406 12.537578 4.470327 8 7 0 -0.510273 7.358273 6.485313 9 7 0 3.788279 4.284545 11.982184 10 6 0 3.071108 11.749475 5.517657 11 6 0 1.475801 12.135518 4.227544 12 6 0 -0.105454 10.395145 5.143022 13 6 0 -0.065140 9.168723 4.190191 14 6 0 -1.364586 8.317179 4.369815 15 6 0 -1.370795 7.101478 3.431849 16 6 0 -1.497893 7.857769 5.798257 17 6 0 -2.208671 7.236055 8.038981 18 6 0 -0.890096 7.008181 7.764560 19 6 0 2.997586 4.747227 11.271067 20 6 0 0.110574 6.431334 8.681487 21 6 0 -0.107799 6.401575 10.064135 22 6 0 0.833106 5.847184 10.916913 23 6 0 2.017932 5.319321 10.391282 24 6 0 2.251959 5.351878 9.012391 25 6 0 1.301721 5.905078 8.168324 26 6 0 0.058991 9.653607 2.748373 27 6 0 1.184421 9.329538 1.992901 28 6 0 1.307907 9.805443 0.697699 29 6 0 0.345544 10.605341 0.104134 30 6 0 -0.782883 10.935008 0.846541 31 6 0 -0.904608 10.458192 2.140362 32 1 0 4.038759 11.805481 5.995710 33 1 0 0.814050 12.512962 3.461315 34 1 0 0.913109 7.954423 5.318298 35 1 0 -2.220330 8.953370 4.133337 36 1 0 -2.756998 7.022356 8.944258 37 1 0 -1.011016 6.829455 10.485056 38 1 0 0.658661 5.829536 11.986524 39 1 0 3.171170 4.943548 8.608241 40 1 0 1.476988 5.926932 7.099246 41 1 0 1.959534 8.711326 2.425268 42 1 0 0.477137 10.960340 -0.910706 43 1 0 -1.567730 11.557571 0.433970 44 1 0 -0.945205 11.045653 4.896438 45 1 0 -0.213837 10.059747 6.174854 46 1 0 -0.489613 6.482503 3.612917 47 1 0 -2.265649 6.497510 3.598676 48 1 0 -1.362886 7.423536 2.388155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899926 0.000000 3 F 8.727515 5.419659 0.000000 4 O 4.651071 4.243909 4.788549 0.000000 5 N 5.468951 3.872570 5.517040 2.840309 0.000000 6 N 5.984272 5.181554 6.106001 3.094411 1.352234 7 N 7.657990 5.287995 5.430144 4.454984 2.190501 8 N 2.553321 5.243053 7.424750 2.768529 4.370398 9 N 9.349424 12.644609 13.137316 8.987722 10.100223 10 C 7.260966 5.823970 6.008941 4.044491 2.083243 11 C 6.608357 3.982794 5.083828 3.770216 1.344628 12 C 4.095772 3.021876 5.801207 2.419257 1.447035 13 C 4.035390 2.884654 4.878974 1.403776 2.488186 14 C 2.848531 2.997906 5.891165 2.440808 3.845889 15 C 3.718139 3.810744 5.632513 2.951386 5.044766 16 C 1.733801 4.213776 7.179605 2.945740 4.276664 17 C 1.718289 6.315218 9.541090 4.988947 5.934758 18 C 2.539867 6.324931 8.794104 4.082499 5.337026 19 C 8.192380 11.533039 12.243054 7.958353 9.108444 20 C 3.986411 7.605973 9.487563 4.750125 6.028691 21 C 4.704837 8.678036 10.824968 6.059922 6.997639 22 C 6.079102 9.900956 11.617034 6.941208 7.896194 23 C 6.761243 10.172324 11.204407 6.743598 7.944703 24 C 6.292599 9.280470 9.918244 5.597344 7.105489 25 C 4.975581 7.967316 8.988685 4.468516 6.098912 26 C 5.263947 2.374410 3.622359 2.357771 2.979384 27 C 6.429025 3.622962 2.346721 2.644873 3.598318 28 C 7.599080 4.075525 1.344142 4.029201 4.599066 29 C 7.841485 3.614965 2.350916 4.942670 5.073493 30 C 6.920944 2.342439 3.607688 4.794673 4.652941 31 C 5.597128 1.355072 4.064876 3.684055 3.643547 32 H 8.058946 6.898879 6.640662 4.772354 3.124766 33 H 6.771373 3.358753 4.874686 4.246914 2.133571 34 H 4.134390 4.783033 5.735161 0.973789 3.225638 35 H 2.847538 2.274540 6.229371 3.356967 4.116897 36 H 2.454460 7.225659 10.619878 6.051569 6.860011 37 H 4.432772 8.680734 11.346396 6.560548 7.243716 38 H 6.778238 10.755113 12.655930 7.958150 8.734030 39 H 7.115186 9.726664 9.764454 5.786272 7.437853 40 H 4.914606 7.361982 7.996907 3.632293 5.622899 41 H 6.572211 4.511511 2.587582 2.245943 3.716749 42 H 8.875723 4.501294 2.595319 5.985943 6.035431 43 H 7.359354 2.554862 4.506133 5.764095 5.387064 44 H 4.133177 2.332337 6.141221 3.360036 2.075823 45 H 3.538635 3.866023 6.737723 2.712101 2.044541 46 H 4.209705 4.653233 5.518063 2.611995 5.165898 47 H 3.468436 4.386888 6.610219 3.936397 5.954359 48 H 4.613096 3.477467 4.914535 3.344805 5.238409 6 7 8 9 10 6 N 0.000000 7 N 2.261563 0.000000 8 N 4.463491 6.423250 0.000000 9 N 9.119309 11.211706 7.625021 0.000000 10 C 1.319968 1.359452 5.748505 9.900991 0.000000 11 C 2.203670 1.320926 5.644828 11.274741 2.087685 12 C 2.436567 3.601611 3.344878 9.963669 3.473486 13 C 3.302296 4.373936 2.956934 9.970917 4.272997 14 C 4.628624 5.867489 2.474809 10.038043 5.724822 15 C 5.747203 6.876469 3.182780 10.375904 6.759066 16 C 4.749434 6.432246 1.302665 8.885522 6.008318 17 C 6.071213 8.064660 2.305076 7.760391 7.389459 18 C 5.268257 7.374945 1.379602 6.862487 6.574160 19 C 8.195880 10.345149 6.482753 1.159722 9.063036 20 C 5.631828 7.859975 2.463300 5.387839 6.859826 21 C 6.515448 8.768323 3.726288 4.831164 7.705579 22 C 7.223431 9.478612 4.871051 3.508517 8.306483 23 C 7.149635 9.361649 5.079935 2.595353 8.136848 24 C 6.351239 8.513213 4.247549 3.509864 7.335763 25 C 5.541385 7.723317 2.868384 4.832662 6.656857 26 C 4.001446 4.279300 4.422368 11.313605 4.597221 27 C 4.343821 4.331026 5.190341 11.489900 4.673285 28 C 5.407727 4.864595 6.541475 12.805161 5.488182 29 C 6.101364 5.328203 7.210778 13.888590 6.167980 30 C 5.863544 5.282341 6.683046 13.752335 6.110313 31 C 4.881981 4.777124 5.351971 12.529907 5.373998 32 H 2.099047 2.151111 6.380522 9.615876 1.080749 33 H 3.231793 2.148227 6.121210 12.213029 3.147343 34 H 3.252150 4.995461 1.934771 8.132772 4.370254 35 H 5.106047 6.105101 3.316689 10.931867 6.142789 36 H 6.942049 8.962491 3.347689 7.717853 8.249489 37 H 6.879632 9.088929 4.065506 5.634819 8.096011 38 H 8.041439 10.281084 5.828101 3.490204 9.094604 39 H 6.614181 8.660480 4.887816 3.492649 7.475451 40 H 5.154944 7.220330 2.524848 5.646466 6.240565 41 H 4.134219 4.402985 4.941120 10.689964 4.475356 42 H 7.037968 6.035784 8.285587 14.891491 6.976767 43 H 6.662143 5.962804 7.441174 14.661002 6.884730 44 H 3.260862 3.971260 4.038621 10.877787 4.124567 45 H 2.517332 4.194789 2.735365 9.115644 3.752060 46 H 5.641582 6.902116 3.003009 9.652772 6.636849 47 H 6.653952 7.874218 3.486392 10.574992 7.729593 48 H 6.076761 6.861528 4.185441 11.332836 6.940305 11 12 13 14 15 11 C 0.000000 12 C 2.523364 0.000000 13 C 3.343317 1.553584 0.000000 14 C 4.761067 2.549746 1.563954 0.000000 15 C 5.837620 3.921409 2.559945 1.535496 0.000000 16 C 5.441427 2.967574 2.521360 1.506410 2.487573 17 C 7.218526 4.773881 4.810729 3.917152 4.684636 18 C 6.663148 4.354267 4.257301 3.669183 4.360294 19 C 10.320557 8.892737 8.892060 8.910689 9.277855 20 C 7.364725 5.317819 5.262691 4.931837 5.495657 21 C 8.333768 6.337661 6.493238 6.137941 6.787654 22 C 9.203470 7.409632 7.555677 7.334522 7.902950 23 C 9.205766 7.603748 7.590166 7.529053 7.943127 24 C 8.337563 6.779672 6.571976 6.589834 6.879527 25 C 7.374174 5.594040 5.324024 5.230305 5.568475 26 C 3.217946 2.512223 1.526224 2.538048 3.004129 27 C 3.598897 3.566870 2.532854 3.629330 3.682927 28 C 4.232877 4.701727 3.806332 4.779287 4.686410 29 C 4.541082 5.063396 4.350677 5.133836 5.128017 30 C 4.239582 4.382935 3.849014 4.427739 4.661053 31 C 3.582750 3.107828 2.563052 3.125057 3.626679 32 H 3.131149 4.459890 5.201382 6.633847 7.613429 33 H 1.080502 2.856357 3.533860 4.814189 5.835972 34 H 4.357513 2.650531 1.924609 2.493813 3.082600 35 H 4.878147 2.751523 2.166669 1.092227 2.154832 36 H 8.142997 5.731996 5.869765 4.953877 5.684582 37 H 8.572925 6.486256 6.781754 6.303531 7.067615 38 H 10.031695 8.262092 8.512160 8.264148 8.883636 39 H 8.590065 7.243197 6.917006 7.065318 7.216727 40 H 6.840557 5.127948 4.620602 4.608428 4.789491 41 H 3.899652 3.805996 2.724604 3.871226 3.833524 42 H 5.364698 6.107903 5.433516 6.185640 6.096183 43 H 4.897785 5.066030 4.698251 5.102184 5.374274 44 H 2.737973 1.090481 2.190015 2.810299 4.228790 45 H 3.309943 1.090374 2.180579 2.760242 4.196902 46 H 6.016411 4.218717 2.780144 2.168988 1.091969 47 H 6.795665 4.716249 3.511055 2.172041 1.092416 48 H 5.800368 4.242746 2.824386 2.173840 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735403 6.614058 5.702769 0.000000 20 C 3.596512 2.537575 1.474736 4.228118 0.000000 21 C 4.717052 3.035007 2.503598 3.719808 1.400103 22 C 5.972993 4.411787 3.775535 2.453631 2.420829 23 C 6.316694 5.203015 4.267147 1.435631 2.792487 24 C 5.538189 4.939117 3.764695 2.454217 2.420796 25 C 4.155486 3.756472 2.486749 3.720698 1.399683 26 C 3.866615 6.243186 5.749885 10.263733 6.751855 27 C 4.882791 7.242294 6.557772 10.505690 7.368169 28 C 6.138537 8.535952 7.911789 11.842157 8.749805 29 C 6.585624 8.990989 8.552689 12.886087 9.541935 30 C 5.873681 8.212570 7.955530 12.698478 9.081174 31 C 4.527072 6.846637 6.598060 11.454782 7.748064 32 H 6.802788 8.005309 7.101867 8.873127 7.178125 33 H 5.698876 7.611675 7.191984 11.227943 8.045575 34 H 2.460210 4.202818 3.182942 7.075777 3.778215 35 H 2.119957 4.266540 4.328865 9.791093 5.699075 36 H 3.490070 1.079749 2.208441 6.611013 2.939613 37 H 4.822921 2.753722 2.729041 4.585017 2.160863 38 H 6.859964 5.077695 4.648960 2.674666 3.403796 39 H 6.179713 5.875571 4.633399 2.675690 3.403839 40 H 3.777647 4.022559 2.686043 4.594346 2.150580 41 H 4.905039 7.145917 6.287220 9.748836 6.910665 42 H 7.650939 10.058864 9.630634 13.905072 10.613973 43 H 6.516823 8.770546 8.654114 13.589171 9.854772 44 H 3.358771 5.097544 4.952812 9.790387 6.060793 45 H 2.576690 3.927794 3.506643 8.031656 4.421972 46 H 2.771948 4.807602 4.203911 8.591799 5.104238 47 H 2.697760 4.501666 4.416732 9.467351 5.611219 48 H 3.440288 5.716847 5.413112 10.250975 6.539234 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407702 1.399550 0.000000 24 C 2.788635 2.426042 1.398989 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007740 9.045062 9.002086 7.908976 6.706095 27 C 8.682604 9.585834 9.343950 8.138468 7.062332 28 C 10.065816 10.969302 10.704905 9.479429 8.427522 29 C 10.820295 11.823450 11.686073 10.516194 9.382852 30 C 10.294260 11.397796 11.422898 10.347111 9.124378 31 C 8.937406 10.065232 10.150218 9.124864 7.869883 32 H 7.933991 8.366346 8.091666 7.344522 6.857578 33 H 9.044119 10.000945 10.060927 9.174048 8.127600 34 H 5.096721 5.982587 5.822334 4.712970 3.531782 35 H 6.793292 8.061561 8.386362 7.535071 6.162634 36 H 2.942405 4.261601 5.272017 5.280605 4.280606 37 H 1.084462 2.133575 3.385827 3.872853 3.401540 38 H 2.147154 1.083886 2.157019 3.407671 3.872710 39 H 3.872610 3.407795 2.156479 1.083983 2.147768 40 H 3.395202 3.872406 3.391064 2.142753 1.083570 41 H 8.243852 9.032175 8.658319 7.400107 6.425763 42 H 11.898387 12.890447 12.725175 11.535713 10.424221 43 H 11.020697 12.176396 12.284982 11.255663 10.000232 44 H 6.998128 8.150619 8.471386 7.718938 6.494569 45 H 5.340409 6.428756 6.725378 6.024600 4.850991 46 H 6.463013 7.449938 7.320315 6.160264 4.928897 47 H 6.816720 7.973819 8.116446 7.143498 5.827417 48 H 7.844764 8.946898 8.939111 7.825560 6.543409 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385381 0.000000 29 C 2.824874 2.428750 1.385026 0.000000 30 C 2.442889 2.786029 2.381065 1.390394 0.000000 31 C 1.394833 2.379002 2.720768 2.393900 1.384248 32 H 5.569049 5.504545 6.287021 7.056262 7.107735 33 H 3.042089 3.525280 3.900272 3.889624 3.446327 34 H 3.197070 3.608714 4.993202 5.876818 5.635324 35 H 2.757492 4.039220 4.997808 5.054423 4.098313 36 H 7.296730 8.317406 9.605975 10.030520 9.207551 37 H 8.305240 9.120695 10.489341 11.129291 10.478959 38 H 10.016314 10.601837 11.986114 12.810056 12.338684 39 H 8.136852 8.182103 9.470293 10.599995 10.572422 40 H 5.901603 6.143133 7.486737 8.491128 8.323711 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404511 2.147308 1.083162 2.162454 43 H 3.409950 3.868944 3.377690 2.162441 1.083413 44 H 2.749615 3.988845 4.923824 4.982578 4.054658 45 H 3.461236 4.469571 5.690308 6.120802 5.429624 46 H 3.332313 3.678649 4.771950 5.477850 5.250109 47 H 4.010975 4.743615 5.668191 5.992030 5.428096 48 H 2.669215 3.205908 3.957809 4.273098 3.878584 31 32 33 34 35 31 C 0.000000 32 H 6.412158 0.000000 33 H 2.986767 4.162023 0.000000 34 H 4.435339 5.005918 4.923258 0.000000 35 H 2.822686 7.125950 4.725438 3.495779 0.000000 36 H 7.844062 8.817852 8.541768 5.242712 5.211698 37 H 9.100164 8.391382 9.217704 5.627007 6.805718 38 H 10.991595 9.111905 10.833813 7.003223 8.928577 39 H 9.426385 7.393521 9.452137 4.998794 8.072900 40 H 7.127050 6.506750 7.553132 2.756892 5.623709 41 H 3.366901 5.161882 4.103408 3.168206 4.521874 42 H 3.386796 7.816521 4.651742 6.930086 6.061899 43 H 2.135448 7.901084 3.968685 6.556972 4.570892 44 H 2.818281 5.160003 2.703248 3.631391 2.566303 45 H 4.112548 4.600462 3.799751 2.536944 3.068856 46 H 4.259900 7.383627 6.171625 2.653772 3.061275 47 H 4.434649 8.582883 6.759369 3.896691 2.513795 48 H 3.079051 7.835411 5.638526 3.748031 2.474118 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.727042 2.458061 0.000000 39 H 6.291067 4.956790 4.302380 0.000000 40 H 4.746647 4.297490 4.956272 2.472724 0.000000 41 H 8.221650 8.793509 10.070481 7.341210 5.461847 42 H 11.094487 12.212379 13.881521 11.578858 9.512845 43 H 9.716354 11.121571 13.085438 11.533481 9.241228 44 H 5.987851 7.000951 8.947043 8.243647 6.076239 45 H 4.833530 5.445010 7.240956 6.599632 4.559995 46 H 5.818563 6.900619 8.477157 6.381456 4.041122 47 H 5.393712 7.007604 8.908073 7.554439 5.156247 48 H 6.714684 8.126288 9.937615 8.086871 5.700798 41 42 43 44 45 41 H 0.000000 42 H 4.287690 0.000000 43 H 4.950552 2.519190 0.000000 44 H 4.471383 5.979402 4.534668 0.000000 45 H 4.538852 7.175909 6.085577 1.772359 0.000000 46 H 3.518023 6.438074 6.084764 4.762072 4.408657 47 H 4.912234 6.911892 6.008882 4.910535 4.851408 48 H 3.563462 5.174663 4.577230 4.425570 4.754894 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321107 0.0729816 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5278830237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4854290265 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000017 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1637 135. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2800 2681. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000314 0.000001732 0.000000559 2 9 0.000000242 0.000001633 0.000000966 3 9 -0.000001546 0.000000277 -0.000000202 4 8 -0.000000447 0.000000603 -0.000000525 5 7 0.000001972 -0.000001491 0.000000710 6 7 0.000000367 0.000000108 -0.000000824 7 7 0.000002518 -0.000001443 -0.000000624 8 7 -0.000000673 0.000000038 0.000000065 9 7 -0.000001134 -0.000002775 -0.000002915 10 6 0.000002058 -0.000001823 0.000000257 11 6 0.000000519 -0.000000168 0.000001333 12 6 0.000001081 0.000001169 0.000000597 13 6 0.000000220 0.000000347 -0.000000043 14 6 -0.000000279 0.000001073 0.000000935 15 6 -0.000001066 0.000001264 -0.000000271 16 6 -0.000000366 0.000000744 0.000000320 17 6 0.000000608 0.000000329 0.000001504 18 6 0.000000203 0.000000569 -0.000000203 19 6 0.000001896 -0.000002978 0.000000836 20 6 -0.000000043 -0.000000561 -0.000000451 21 6 0.000000376 -0.000000498 -0.000000030 22 6 -0.000001208 -0.000000464 -0.000000664 23 6 0.000000000 -0.000002065 -0.000002062 24 6 -0.000000503 -0.000001575 -0.000002156 25 6 -0.000001035 -0.000000860 -0.000000590 26 6 -0.000000207 0.000000164 0.000000534 27 6 -0.000001482 -0.000000153 0.000000997 28 6 0.000000239 -0.000000281 -0.000001013 29 6 -0.000000800 0.000001373 0.000000399 30 6 -0.000000725 0.000001396 0.000001756 31 6 0.000000414 0.000000687 0.000000036 32 1 0.000002097 -0.000001964 -0.000000613 33 1 0.000001178 0.000000328 0.000000399 34 1 -0.000000767 -0.000000201 -0.000000467 35 1 -0.000000533 0.000001791 0.000000790 36 1 0.000000097 0.000001227 0.000000190 37 1 0.000000799 -0.000000312 0.000000292 38 1 0.000000481 -0.000001392 -0.000000156 39 1 -0.000000625 -0.000002190 -0.000001672 40 1 -0.000000585 -0.000000951 -0.000000798 41 1 -0.000000716 -0.000000396 -0.000000472 42 1 -0.000000707 0.000001203 0.000000275 43 1 0.000000203 0.000001963 0.000000998 44 1 0.000001310 0.000000728 0.000001044 45 1 0.000001427 0.000000013 0.000000282 46 1 -0.000001818 0.000000881 -0.000000020 47 1 -0.000001755 0.000001573 0.000000503 48 1 -0.000001599 0.000001330 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002978 RMS 0.000001091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001670 RMS 0.000000317 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= 1.60D-10 DEPred=-1.17D-11 R=-1.36D+01 Trust test=-1.36D+01 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00237 0.00308 0.00551 0.00865 Eigenvalues --- 0.00982 0.01174 0.01378 0.01650 0.01789 Eigenvalues --- 0.01811 0.01958 0.02027 0.02061 0.02148 Eigenvalues --- 0.02155 0.02159 0.02176 0.02186 0.02208 Eigenvalues --- 0.02219 0.02241 0.02245 0.02261 0.02270 Eigenvalues --- 0.02318 0.02427 0.02491 0.02576 0.02736 Eigenvalues --- 0.03217 0.03390 0.04281 0.04614 0.04865 Eigenvalues --- 0.05123 0.05308 0.05358 0.05555 0.05644 Eigenvalues --- 0.05910 0.06056 0.06550 0.06996 0.08040 Eigenvalues --- 0.08306 0.08476 0.09110 0.10076 0.12885 Eigenvalues --- 0.13754 0.14219 0.15097 0.15415 0.15849 Eigenvalues --- 0.15977 0.15996 0.16000 0.16010 0.16016 Eigenvalues --- 0.16065 0.16173 0.16387 0.17865 0.18667 Eigenvalues --- 0.20037 0.20273 0.21223 0.21586 0.22062 Eigenvalues --- 0.22692 0.22922 0.23313 0.23569 0.23846 Eigenvalues --- 0.24201 0.24570 0.24973 0.25065 0.25079 Eigenvalues --- 0.25838 0.26378 0.27258 0.27393 0.28997 Eigenvalues --- 0.29451 0.30125 0.30722 0.31789 0.32373 Eigenvalues --- 0.32964 0.34022 0.34536 0.34568 0.34603 Eigenvalues --- 0.34898 0.35096 0.35170 0.35406 0.35506 Eigenvalues --- 0.35521 0.35577 0.35624 0.35702 0.35819 Eigenvalues --- 0.35939 0.36038 0.36328 0.37332 0.37931 Eigenvalues --- 0.40177 0.40549 0.41742 0.42035 0.43017 Eigenvalues --- 0.44026 0.45572 0.46031 0.46233 0.46889 Eigenvalues --- 0.47159 0.47720 0.48000 0.48528 0.49040 Eigenvalues --- 0.49469 0.49807 0.51873 0.52973 0.53687 Eigenvalues --- 0.55139 0.56045 0.58097 0.62181 0.65415 Eigenvalues --- 0.67257 0.75375 1.28753 Eigenvalue 1 is 2.21D-09 Eigenvector: D19 D18 D17 D16 D15 1 0.39639 0.38501 0.31094 0.28086 0.26947 D14 D49 D13 D61 D62 1 0.19540 -0.14550 -0.13549 0.12978 0.12897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-5.10374243D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04983 0.30085 0.27303 0.06662 0.30967 Iteration 1 RMS(Cart)= 0.00001908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.01464 D70 3.13796 0.00000 0.00000 0.00000 -0.00001 3.13796 D71 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02661 0.00000 0.00000 0.00000 0.00000 -0.02662 D73 2.83222 0.00000 0.00001 0.00000 0.00001 2.83223 D74 -0.30746 0.00000 0.00001 0.00000 0.00001 -0.30744 D75 -0.32088 0.00000 0.00001 0.00000 0.00001 -0.32087 D76 2.82263 0.00000 0.00002 0.00000 0.00002 2.82264 D77 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D78 -0.02870 0.00000 0.00000 0.00000 0.00000 -0.02870 D79 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D80 3.11099 0.00000 0.00000 0.00000 0.00000 3.11099 D81 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13552 D82 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D83 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D84 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14105 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10911 0.00000 0.00001 0.00000 0.00002 -3.10910 D102 0.02649 0.00000 0.00001 0.00000 0.00001 0.02649 D103 0.00151 0.00000 0.00001 0.00000 0.00001 0.00151 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02296 0.00000 -0.00001 0.00000 -0.00001 -0.02297 D106 3.10793 0.00000 -0.00002 0.00000 -0.00002 3.10791 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00190 0.00000 -0.00001 0.00000 -0.00001 -0.00191 D109 3.13956 0.00000 -0.00001 0.00000 -0.00001 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13568 0.00000 0.00001 0.00000 0.00001 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13985 0.00000 0.00000 0.00000 -0.00001 3.13984 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13977 0.00000 0.00001 0.00000 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.387817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992418 7.926274 6.674482 2 9 0 -2.012816 10.810201 2.836192 3 9 0 2.405684 9.478108 -0.005477 4 8 0 1.073161 8.394350 4.464424 5 7 0 1.118380 11.165207 5.087059 6 7 0 2.145383 10.901996 5.926414 7 7 0 2.710388 12.537577 4.470286 8 7 0 -0.510279 7.358255 6.485308 9 7 0 3.788280 4.284545 11.982189 10 6 0 3.071111 11.749476 5.517610 11 6 0 1.475775 12.135521 4.227532 12 6 0 -0.105453 10.395137 5.143030 13 6 0 -0.065144 9.168716 4.190193 14 6 0 -1.364590 8.317173 4.369815 15 6 0 -1.370800 7.101475 3.431842 16 6 0 -1.497896 7.857761 5.798255 17 6 0 -2.208667 7.236069 8.038987 18 6 0 -0.890096 7.008177 7.764560 19 6 0 2.997588 4.747230 11.271075 20 6 0 0.110572 6.431328 8.681487 21 6 0 -0.107800 6.401573 10.064136 22 6 0 0.833104 5.847185 10.916915 23 6 0 2.017932 5.319320 10.391286 24 6 0 2.251958 5.351872 9.012393 25 6 0 1.301719 5.905070 8.168326 26 6 0 0.058990 9.653599 2.748378 27 6 0 1.184427 9.329539 1.992912 28 6 0 1.307924 9.805457 0.697716 29 6 0 0.345565 10.605360 0.104152 30 6 0 -0.782872 10.935013 0.846550 31 6 0 -0.904609 10.458182 2.140364 32 1 0 4.038772 11.805481 5.995643 33 1 0 0.814006 12.512966 3.461319 34 1 0 0.913096 7.954408 5.318294 35 1 0 -2.220334 8.953367 4.133338 36 1 0 -2.756996 7.022386 8.944266 37 1 0 -1.011018 6.829453 10.485058 38 1 0 0.658659 5.829539 11.986527 39 1 0 3.171169 4.943542 8.608244 40 1 0 1.476987 5.926921 7.099249 41 1 0 1.959539 8.711328 2.425282 42 1 0 0.477167 10.960374 -0.910682 43 1 0 -1.567715 11.557580 0.433977 44 1 0 -0.945212 11.045641 4.896463 45 1 0 -0.213817 10.059730 6.174861 46 1 0 -0.489616 6.482502 3.612905 47 1 0 -2.265652 6.497505 3.598673 48 1 0 -1.362898 7.423537 2.388149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899911 0.000000 3 F 8.727517 5.419659 0.000000 4 O 4.651063 4.243906 4.788545 0.000000 5 N 5.468936 3.872573 5.517008 2.840312 0.000000 6 N 5.984273 5.181555 6.105943 3.094408 1.352232 7 N 7.657975 5.287981 5.430070 4.454984 2.190501 8 N 2.553320 5.243052 7.424750 2.768528 4.370414 9 N 9.349427 12.644610 13.137306 8.987723 10.100233 10 C 7.260965 5.823964 6.008860 4.044487 2.083243 11 C 6.608333 3.982784 5.083792 3.770222 1.344628 12 C 4.095754 3.021889 5.801196 2.419254 1.447034 13 C 4.035380 2.884653 4.878971 1.403775 2.488187 14 C 2.848529 2.997897 5.891173 2.440807 3.845892 15 C 3.718152 3.810726 5.632529 2.951389 5.044768 16 C 1.733800 4.213770 7.179608 2.945738 4.276670 17 C 1.718290 6.315208 9.541089 4.988940 5.934749 18 C 2.539867 6.324926 8.794101 4.082494 5.337030 19 C 8.192383 11.533040 12.243047 7.958354 9.108453 20 C 3.986411 7.605970 9.487558 4.750122 6.028698 21 C 4.704835 8.678033 10.824961 6.059918 6.997644 22 C 6.079100 9.900953 11.617025 6.941205 7.896200 23 C 6.761245 10.172322 11.204399 6.743597 7.944710 24 C 6.292603 9.280470 9.918238 5.597344 7.105499 25 C 4.975584 7.967315 8.988682 4.468517 6.098923 26 C 5.263938 2.374410 3.622359 2.357767 2.979379 27 C 6.429018 3.622961 2.346722 2.644868 3.598303 28 C 7.599080 4.075526 1.344141 4.029197 4.599041 29 C 7.841484 3.614964 2.350916 4.942665 5.073464 30 C 6.920939 2.342438 3.607688 4.794668 4.652920 31 C 5.597119 1.355072 4.064876 3.684051 3.643540 32 H 8.058951 6.898872 6.640564 4.772347 3.124766 33 H 6.771338 3.358737 4.874677 4.246926 2.133571 34 H 4.134377 4.783027 5.735157 0.973789 3.225654 35 H 2.847533 2.274530 6.229381 3.356967 4.116896 36 H 2.454456 7.225643 10.619875 6.051561 6.859997 37 H 4.432770 8.680732 11.346389 6.560544 7.243721 38 H 6.778235 10.755110 12.655920 7.958147 8.734034 39 H 7.115190 9.726663 9.764448 5.786273 7.437863 40 H 4.914613 7.361983 7.996908 3.632297 5.622913 41 H 6.572206 4.511510 2.587584 2.245938 3.716736 42 H 8.875725 4.501293 2.595320 5.985938 6.035396 43 H 7.359352 2.554863 4.506132 5.764091 5.387043 44 H 4.133142 2.332365 6.141228 3.360035 2.075822 45 H 3.538627 3.866046 6.737703 2.712084 2.044539 46 H 4.209721 4.653214 5.518071 2.611995 5.165899 47 H 3.468454 4.386873 6.610240 3.936397 5.954361 48 H 4.613104 3.477446 4.914562 3.344814 5.238411 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463519 6.423269 0.000000 9 N 9.119330 11.211738 7.625025 0.000000 10 C 1.319968 1.359453 5.748532 9.901025 0.000000 11 C 2.203669 1.320927 5.644841 11.274759 2.087685 12 C 2.436566 3.601609 3.344884 9.963663 3.473485 13 C 3.302294 4.373928 2.956935 9.970917 4.272991 14 C 4.628631 5.867483 2.474809 10.038047 5.724822 15 C 5.747207 6.876457 3.182779 10.375916 6.759062 16 C 4.749450 6.432250 1.302665 8.885526 6.008330 17 C 6.071222 8.064658 2.305075 7.760393 7.389468 18 C 5.268277 7.374957 1.379602 6.862490 6.574181 19 C 8.195902 10.345179 6.482758 1.159722 9.063068 20 C 5.631852 7.859996 2.463301 5.387842 6.859854 21 C 6.515473 8.768345 3.726290 4.831167 7.705610 22 C 7.223454 9.478637 4.871053 3.508521 8.306516 23 C 7.149657 9.361676 5.079938 2.595354 8.136879 24 C 6.351260 8.513240 4.247551 3.509866 7.335792 25 C 5.541408 7.723341 2.868385 4.832664 6.656885 26 C 4.001430 4.279277 4.422366 11.313603 4.597197 27 C 4.343787 4.330987 5.190337 11.489894 4.673240 28 C 5.407681 4.864532 6.541474 12.805154 5.488116 29 C 6.101317 5.328131 7.210778 13.888584 6.167912 30 C 5.863512 5.282286 6.683045 13.752331 6.110265 31 C 4.881966 4.777094 5.351970 12.529905 5.373973 32 H 2.099048 2.151112 6.380553 9.615922 1.080750 33 H 3.231792 2.148228 6.121216 12.213044 3.147344 34 H 3.252171 4.995480 1.934765 8.132777 4.370274 35 H 5.106051 6.105089 3.316690 10.931870 6.142786 36 H 6.942055 8.962484 3.347690 7.717862 8.249496 37 H 6.879659 9.088950 4.065510 5.634822 8.096044 38 H 8.041464 10.281111 5.828104 3.490209 9.094639 39 H 6.614199 8.660507 4.887817 3.492650 7.475477 40 H 5.154965 7.220353 2.524850 5.646466 6.240589 41 H 4.134185 4.402954 4.941115 10.689956 4.475313 42 H 7.037913 6.035699 8.285588 14.891483 6.976687 43 H 6.662112 5.962747 7.441176 14.660999 6.884683 44 H 3.260860 3.971260 4.038616 10.877770 4.124568 45 H 2.517332 4.194791 2.735368 9.115624 3.752062 46 H 5.641584 6.902106 3.003010 9.652788 6.636844 47 H 6.653957 7.874208 3.486386 10.575000 7.729590 48 H 6.076761 6.861513 4.185443 11.332851 6.940296 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 C 3.343315 1.553587 0.000000 14 C 4.761061 2.549750 1.563954 0.000000 15 C 5.837613 3.921413 2.559946 1.535497 0.000000 16 C 5.441426 2.967574 2.521358 1.506410 2.487576 17 C 7.218513 4.773865 4.810721 3.917152 4.684648 18 C 6.663150 4.354260 4.257297 3.669184 4.360301 19 C 10.320574 8.892730 8.892061 8.910695 9.277869 20 C 7.364734 5.317812 5.262688 4.931838 5.495665 21 C 8.333775 6.337652 6.493235 6.137942 6.787661 22 C 9.203479 7.409622 7.555674 7.334523 7.902959 23 C 9.205780 7.603740 7.590165 7.529056 7.943138 24 C 8.337580 6.779666 6.571976 6.589838 6.879538 25 C 7.374189 5.594037 5.324025 5.230309 5.568485 26 C 3.217936 2.512226 1.526222 2.538046 3.004124 27 C 3.598881 3.566866 2.532851 3.629330 3.682929 28 C 4.232845 4.701721 3.806331 4.779293 4.686420 29 C 4.541039 5.063389 4.350674 5.133840 5.128025 30 C 4.239545 4.382933 3.849011 4.427740 4.661052 31 C 3.582731 3.107834 2.563050 3.125053 3.626670 32 H 3.131149 4.459890 5.201375 6.633848 7.613423 33 H 1.080503 2.856353 3.533860 4.814180 5.835964 34 H 4.357531 2.650532 1.924606 2.493806 3.082592 35 H 4.878135 2.751527 2.166669 1.092228 2.154834 36 H 8.142978 5.731975 5.869755 4.953875 5.684595 37 H 8.572930 6.486248 6.781751 6.303532 7.067623 38 H 10.031704 8.262082 8.512156 8.264149 8.883645 39 H 8.590085 7.243193 6.917007 7.065322 7.216737 40 H 6.840575 5.127949 4.620607 4.608435 4.789503 41 H 3.899645 3.805990 2.724602 3.871228 3.833529 42 H 5.364646 6.107894 5.433513 6.185647 6.096195 43 H 4.897745 5.066030 4.698249 5.102187 5.374275 44 H 2.737971 1.090480 2.190019 2.810299 4.228793 45 H 3.309942 1.090374 2.180577 2.760250 4.196908 46 H 6.016407 4.218718 2.780141 2.168988 1.091969 47 H 6.795658 4.716253 3.511055 2.172041 1.092416 48 H 5.800361 4.242752 2.824390 2.173841 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735408 6.614061 5.702773 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717053 3.035004 2.503598 3.719810 1.400103 22 C 5.972994 4.411784 3.775535 2.453634 2.420829 23 C 6.316697 5.203016 4.267148 1.435633 2.792489 24 C 5.538192 4.939119 3.764697 2.454220 2.420797 25 C 4.155488 3.756474 2.486750 3.720701 1.399683 26 C 3.866611 6.243178 5.749879 10.263732 6.751850 27 C 4.882788 7.242287 6.557765 10.505684 7.368162 28 C 6.138538 8.535950 7.911786 11.842151 8.749800 29 C 6.585625 8.990987 8.552686 12.886081 9.541931 30 C 5.873680 8.212565 7.955526 12.698475 9.081171 31 C 4.527069 6.846630 6.598055 11.454781 7.748060 32 H 6.802805 8.005328 7.101897 8.873170 7.178163 33 H 5.698868 7.611651 7.191978 11.227955 8.045576 34 H 2.460201 4.202807 3.182935 7.075782 3.778212 35 H 2.119956 4.266537 4.328864 9.791097 5.699075 36 H 3.490068 1.079748 2.208444 6.611022 2.939618 37 H 4.822923 2.753718 2.729042 4.585018 2.160864 38 H 6.859965 5.077691 4.648960 2.674669 3.403797 39 H 6.179716 5.875574 4.633400 2.675694 3.403840 40 H 3.777653 4.022565 2.686045 4.594348 2.150580 41 H 4.905036 7.145909 6.287212 9.748829 6.910657 42 H 7.650942 10.058863 9.630633 13.905067 10.613970 43 H 6.516825 8.770544 8.654113 13.589170 9.854771 44 H 3.358760 5.097511 4.952791 9.790370 6.060774 45 H 2.576696 3.927780 3.506633 8.031636 4.421957 46 H 2.771953 4.807620 4.203922 8.591818 5.104250 47 H 2.697760 4.501679 4.416735 9.467360 5.611223 48 H 3.440290 5.716856 5.413119 10.250992 6.539243 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788636 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407824 1.386157 0.000000 26 C 8.007734 9.045057 9.002082 7.908973 6.706093 27 C 8.682596 9.585825 9.343943 8.138462 7.062328 28 C 10.065810 10.969294 10.704898 9.479424 8.427519 29 C 10.820289 11.823442 11.686067 10.516190 9.382850 30 C 10.294255 11.397790 11.422893 10.347109 9.124377 31 C 8.937401 10.065227 10.150215 9.124862 7.869882 32 H 7.934035 8.366392 8.091709 7.344559 6.857613 33 H 9.044116 10.000946 10.060935 9.174061 8.127611 34 H 5.096718 5.982587 5.822336 4.712973 3.531784 35 H 6.793291 8.061561 8.386364 7.535074 6.162637 36 H 2.942406 4.261603 5.272024 5.280614 4.280613 37 H 1.084462 2.133573 3.385827 3.872853 3.401540 38 H 2.147154 1.083887 2.157021 3.407673 3.872710 39 H 3.872611 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872405 3.391063 2.142752 1.083570 41 H 8.243842 9.032165 8.658311 7.400100 6.425758 42 H 11.898381 12.890440 12.725169 11.535710 10.424220 43 H 11.020694 12.176392 12.284980 11.255662 10.000233 44 H 6.998105 8.150595 8.471367 7.718924 6.494556 45 H 5.340394 6.428737 6.725357 6.024580 4.850974 46 H 6.463026 7.449952 7.320330 6.160278 4.928912 47 H 6.816724 7.973824 8.116452 7.143503 5.827421 48 H 7.844772 8.946908 8.939124 7.825573 6.543422 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786030 2.381067 1.390394 0.000000 31 C 1.394832 2.379001 2.720769 2.393899 1.384247 32 H 5.569021 5.504492 6.286944 7.056185 7.107681 33 H 3.042090 3.525286 3.900265 3.889598 3.446298 34 H 3.197064 3.608707 4.993197 5.876812 5.635318 35 H 2.757491 4.039223 4.997816 5.054430 4.098316 36 H 7.296719 8.317397 9.605970 10.030514 9.207542 37 H 8.305236 9.120687 10.489335 11.129286 10.478955 38 H 10.016308 10.601828 11.986105 12.810048 12.338677 39 H 8.136850 8.182098 9.470288 10.599991 10.572420 40 H 5.901603 6.143132 7.486738 8.491130 8.323712 41 H 2.145776 1.081632 2.146208 3.402928 3.867556 42 H 3.907845 3.404512 2.147308 1.083163 2.162454 43 H 3.409950 3.868944 3.377691 2.162440 1.083413 44 H 2.749632 3.988856 4.923836 4.982589 4.054674 45 H 3.461236 4.469559 5.690296 6.120795 5.429626 46 H 3.332301 3.678643 4.771950 5.477849 5.250102 47 H 4.010972 4.743620 5.668205 5.992046 5.428103 48 H 2.669215 3.205919 3.957828 4.273112 3.878585 31 32 33 34 35 31 C 0.000000 32 H 6.412130 0.000000 33 H 2.986753 4.162025 0.000000 34 H 4.435333 5.005938 4.923274 0.000000 35 H 2.822685 7.125948 4.725418 3.495772 0.000000 36 H 7.844051 8.817871 8.541735 5.242702 5.211691 37 H 9.100160 8.391429 9.217697 5.627005 6.805718 38 H 10.991591 9.111955 10.833812 7.003223 8.928576 39 H 9.426383 7.393553 9.452155 4.998798 8.072904 40 H 7.127052 6.506777 7.553149 2.756896 5.623716 41 H 3.366901 5.161828 4.103422 3.168199 4.521878 42 H 3.386795 7.816429 4.651709 6.930080 6.061908 43 H 2.135448 7.901030 3.968647 6.556967 4.570898 44 H 2.818304 5.160005 2.703244 3.631388 2.566302 45 H 4.112557 4.600465 3.799749 2.536931 3.068870 46 H 4.259886 7.383620 6.171621 2.653763 3.061276 47 H 4.434645 8.582881 6.759359 3.896678 2.513798 48 H 3.079041 7.835400 5.638519 3.748029 2.474118 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.727042 2.458059 0.000000 39 H 6.291077 4.956791 4.302383 0.000000 40 H 4.746657 4.297492 4.956272 2.472722 0.000000 41 H 8.221641 8.793500 10.070471 7.341204 5.461844 42 H 11.094484 12.212374 13.881513 11.578854 9.512848 43 H 9.716347 11.121570 13.085434 11.533480 9.241232 44 H 5.987810 7.000927 8.947018 8.243636 6.076233 45 H 4.833511 5.445000 7.240938 6.599611 4.559980 46 H 5.818583 6.900632 8.477172 6.381470 4.041137 47 H 5.393727 7.007609 8.908078 7.554444 5.156253 48 H 6.714693 8.126296 9.937624 8.086886 5.700813 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471391 5.979411 4.534685 0.000000 45 H 4.538833 7.175899 6.085584 1.772361 0.000000 46 H 3.518021 6.438078 6.084759 4.762072 4.408656 47 H 4.912240 6.911913 6.008891 4.910536 4.851414 48 H 3.563478 5.174683 4.577231 4.425578 4.754901 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321114 0.0729817 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5291974252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4867433391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000013 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3001 2530. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2706 2641. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 3 cycles NFock= 3 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 0.000000130 0.000001246 0.000000999 2 9 0.000000470 0.000001751 0.000001123 3 9 -0.000001110 -0.000000195 -0.000000602 4 8 -0.000000223 -0.000000416 -0.000000012 5 7 0.000001206 -0.000000481 -0.000000090 6 7 0.000001718 -0.000000910 0.000000152 7 7 0.000001790 -0.000001276 0.000000288 8 7 -0.000000067 0.000000527 0.000000004 9 7 -0.000000291 -0.000002951 -0.000001972 10 6 0.000001803 -0.000001302 -0.000000439 11 6 0.000001542 -0.000000203 0.000000351 12 6 0.000000502 -0.000000046 0.000000374 13 6 -0.000000141 0.000000771 0.000000174 14 6 -0.000000286 0.000001036 0.000000558 15 6 -0.000001475 0.000001469 0.000000465 16 6 -0.000000372 0.000000823 0.000000477 17 6 -0.000000108 0.000000920 0.000000455 18 6 -0.000000235 0.000000238 0.000000151 19 6 -0.000000013 -0.000002478 -0.000001326 20 6 -0.000000076 -0.000000462 -0.000000241 21 6 0.000000309 -0.000000572 -0.000000226 22 6 0.000000391 -0.000001316 -0.000000741 23 6 -0.000000323 -0.000001739 -0.000001185 24 6 -0.000000695 -0.000001572 -0.000001150 25 6 -0.000000325 -0.000001059 -0.000000827 26 6 -0.000000124 0.000000717 0.000000369 27 6 -0.000000328 0.000000153 -0.000000446 28 6 -0.000001248 0.000000451 0.000000340 29 6 -0.000000411 0.000000930 0.000000186 30 6 0.000000007 0.000001372 0.000000632 31 6 -0.000000340 0.000001384 0.000000854 32 1 0.000001832 -0.000001988 -0.000000576 33 1 0.000001517 0.000000061 0.000000478 34 1 -0.000000239 -0.000000329 -0.000000303 35 1 -0.000000284 0.000001504 0.000000895 36 1 0.000000360 0.000000915 0.000000766 37 1 0.000000656 -0.000000178 0.000000146 38 1 0.000000607 -0.000001346 -0.000000578 39 1 -0.000000873 -0.000002071 -0.000001582 40 1 -0.000000839 -0.000000873 -0.000000890 41 1 -0.000000913 -0.000000239 -0.000000491 42 1 -0.000000795 0.000001016 0.000000459 43 1 -0.000000039 0.000001910 0.000001129 44 1 0.000001053 0.000000763 0.000000795 45 1 0.000001067 0.000000237 0.000000466 46 1 -0.000001620 0.000000761 -0.000000094 47 1 -0.000001652 0.000001654 0.000000412 48 1 -0.000001514 0.000001391 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002951 RMS 0.000000961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000467 RMS 0.000000119 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 36 37 38 39 40 41 DE= -1.98D-10 DEPred=-9.39D-11 R= 2.11D+00 Trust test= 2.11D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00192 0.00438 0.00833 0.00884 Eigenvalues --- 0.01147 0.01294 0.01458 0.01660 0.01773 Eigenvalues --- 0.01881 0.01975 0.02023 0.02038 0.02146 Eigenvalues --- 0.02148 0.02176 0.02182 0.02199 0.02211 Eigenvalues --- 0.02244 0.02251 0.02256 0.02276 0.02339 Eigenvalues --- 0.02398 0.02420 0.02564 0.02718 0.02774 Eigenvalues --- 0.02896 0.03456 0.04064 0.04407 0.04793 Eigenvalues --- 0.05094 0.05379 0.05562 0.05645 0.05819 Eigenvalues --- 0.05905 0.06465 0.06595 0.06982 0.07841 Eigenvalues --- 0.08453 0.09057 0.10021 0.12114 0.12596 Eigenvalues --- 0.13723 0.14075 0.14958 0.15462 0.15859 Eigenvalues --- 0.15924 0.15987 0.15999 0.16014 0.16017 Eigenvalues --- 0.16041 0.16091 0.16265 0.18313 0.19295 Eigenvalues --- 0.20050 0.21181 0.21666 0.21952 0.22564 Eigenvalues --- 0.22796 0.23001 0.23633 0.23695 0.23922 Eigenvalues --- 0.24618 0.24763 0.24870 0.25003 0.25420 Eigenvalues --- 0.25972 0.26197 0.27079 0.28908 0.29236 Eigenvalues --- 0.29542 0.30137 0.30796 0.32209 0.32567 Eigenvalues --- 0.33072 0.34290 0.34362 0.34604 0.34902 Eigenvalues --- 0.35098 0.35204 0.35307 0.35419 0.35487 Eigenvalues --- 0.35570 0.35589 0.35659 0.35774 0.35912 Eigenvalues --- 0.36061 0.36403 0.36949 0.37212 0.38961 Eigenvalues --- 0.40821 0.41293 0.41986 0.42482 0.43433 Eigenvalues --- 0.44132 0.45880 0.46213 0.46690 0.47160 Eigenvalues --- 0.47376 0.47907 0.48391 0.48674 0.49608 Eigenvalues --- 0.49885 0.51132 0.53162 0.53617 0.54907 Eigenvalues --- 0.56374 0.57456 0.60872 0.65267 0.66376 Eigenvalues --- 0.70819 0.78001 1.28615 Eigenvalue 1 is 3.62D-12 Eigenvector: D18 D17 D19 D13 D36 1 -0.32149 -0.31978 -0.31084 0.28789 -0.22390 D30 D12 D37 D31 D33 1 -0.21483 0.21135 -0.20920 -0.20012 -0.18870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-8.65928228D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.44849 0.19733 0.30591 0.24183 -0.19357 Iteration 1 RMS(Cart)= 0.00005976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00001 0.00001 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 -0.00001 0.00000 2.73449 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84671 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 -0.00001 -0.00001 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00001 0.00001 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61945 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56307 A2 1.86212 0.00000 0.00000 0.00000 0.00000 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 -0.00001 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00001 0.00001 2.14432 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20984 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00001 0.00001 1.90192 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 -0.00001 -0.00001 1.89750 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 -0.00001 -0.00001 1.86904 A24 1.91540 0.00000 0.00000 0.00001 0.00001 1.91541 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A27 1.94366 0.00000 0.00000 -0.00001 -0.00001 1.94365 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00001 0.00001 1.88491 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88978 A33 1.92222 0.00000 0.00000 -0.00001 -0.00001 1.92221 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92859 0.00000 0.00000 0.00001 0.00001 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89625 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 0.00000 0.00000 0.00000 0.00000 2.15312 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023 A44 2.24674 0.00000 0.00000 0.00000 0.00000 2.24674 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08172 0.00000 0.00000 0.00000 0.00000 2.08171 A47 2.20849 0.00000 0.00000 0.00001 0.00001 2.20849 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07921 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00001 0.00000 2.09997 A53 2.07664 0.00000 0.00000 -0.00001 0.00000 2.07664 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09525 A57 2.09189 0.00000 0.00000 0.00000 0.00000 2.09190 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09202 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08851 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11863 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08307 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08403 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14240 0.00000 0.00000 -0.00001 -0.00001 3.14239 D1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00006 D2 3.12797 0.00000 0.00000 0.00000 -0.00001 3.12796 D3 0.00816 0.00000 0.00000 0.00001 0.00001 0.00816 D4 -3.11254 0.00000 0.00000 0.00001 0.00001 -3.11253 D5 1.25267 0.00000 0.00000 0.00001 0.00001 1.25268 D6 -0.86165 0.00000 0.00000 0.00000 0.00000 -0.86165 D7 -2.96207 0.00000 0.00000 0.00001 0.00001 -2.96206 D8 0.00543 0.00000 0.00000 0.00002 0.00001 0.00544 D9 3.08587 0.00000 0.00001 -0.00004 -0.00003 3.08584 D10 -0.00664 0.00000 0.00000 -0.00001 -0.00001 -0.00665 D11 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D12 -3.08046 0.00000 -0.00001 0.00005 0.00004 -3.08042 D13 0.06780 0.00000 -0.00001 0.00006 0.00005 0.06785 D14 -1.58915 0.00000 -0.00001 0.00000 -0.00001 -1.58916 D15 2.55222 0.00000 -0.00001 0.00000 -0.00001 2.55222 D16 0.50800 0.00000 -0.00001 0.00000 0.00000 0.50799 D17 1.47795 0.00000 0.00000 -0.00006 -0.00006 1.47789 D18 -0.66385 0.00000 0.00000 -0.00006 -0.00006 -0.66391 D19 -2.70808 0.00000 0.00000 -0.00006 -0.00006 -2.70814 D20 -0.00267 0.00000 0.00000 -0.00002 -0.00001 -0.00268 D21 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D22 -0.00112 0.00000 0.00000 0.00001 0.00001 -0.00111 D23 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D24 0.00460 0.00000 0.00000 0.00000 0.00000 0.00460 D25 3.13922 0.00000 0.00000 -0.00002 -0.00001 3.13920 D26 -0.00829 0.00000 0.00000 0.00000 0.00000 -0.00829 D27 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13612 D28 0.01499 0.00000 0.00000 0.00001 0.00001 0.01499 D29 -3.13674 0.00000 0.00000 0.00001 0.00001 -3.13673 D30 0.94593 0.00000 0.00000 -0.00005 -0.00005 0.94588 D31 3.06866 0.00000 -0.00001 -0.00004 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D50 2.04237 0.00000 0.00000 -0.00001 -0.00001 2.04236 D51 -1.06648 0.00000 0.00000 -0.00002 -0.00002 -1.06650 D52 -2.13190 0.00000 0.00000 0.00000 0.00000 -2.13190 D53 1.04243 0.00000 0.00000 -0.00001 0.00000 1.04243 D54 1.00572 0.00000 0.00000 -0.00002 -0.00001 1.00571 D55 3.10258 0.00000 0.00000 -0.00002 -0.00002 3.10256 D56 -1.08943 0.00000 0.00000 -0.00001 -0.00001 -1.08944 D57 -1.13281 0.00000 0.00000 -0.00002 -0.00001 -1.13282 D58 0.96405 0.00000 0.00001 -0.00002 -0.00001 0.96404 D59 3.05523 0.00000 0.00000 -0.00001 -0.00001 3.05522 D60 3.08364 0.00000 0.00000 -0.00001 -0.00001 3.08363 D61 -1.10269 0.00000 0.00001 -0.00001 -0.00001 -1.10269 D62 0.98849 0.00000 0.00000 0.00000 0.00000 0.98849 D63 2.36883 0.00000 0.00000 0.00000 0.00001 2.36883 D64 -0.78777 0.00000 0.00000 0.00000 0.00000 -0.78777 D65 -1.76583 0.00000 0.00000 0.00000 0.00000 -1.76583 D66 1.36076 0.00000 0.00000 0.00000 0.00000 1.36076 D67 0.30882 0.00000 0.00000 0.00000 0.00000 0.30882 D68 -2.84778 0.00000 0.00000 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-3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01623 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10910 D102 0.02649 0.00000 0.00000 -0.00001 -0.00001 0.02648 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00152 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13710 D105 -0.02297 0.00000 0.00000 0.00001 0.00001 -0.02296 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 -0.00001 0.00000 -0.00192 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00001 0.00001 0.00401 D112 -3.13567 0.00000 0.00000 0.00001 0.00001 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00001 0.00000 0.00087 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.157724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992446 7.926258 6.674481 2 9 0 -2.012845 10.810200 2.836172 3 9 0 2.405674 9.478115 -0.005470 4 8 0 1.073140 8.394368 4.464419 5 7 0 1.118385 11.165185 5.087096 6 7 0 2.145346 10.901941 5.926493 7 7 0 2.710493 12.537436 4.470325 8 7 0 -0.510301 7.358269 6.485303 9 7 0 3.788335 4.284643 11.982161 10 6 0 3.071133 11.749357 5.517696 11 6 0 1.475866 12.135440 4.227543 12 6 0 -0.105473 10.395156 5.143030 13 6 0 -0.065169 9.168735 4.190195 14 6 0 -1.364613 8.317185 4.369812 15 6 0 -1.370805 7.101488 3.431836 16 6 0 -1.497921 7.857768 5.798252 17 6 0 -2.208688 7.236049 8.038981 18 6 0 -0.890113 7.008178 7.764555 19 6 0 2.997626 4.747301 11.271048 20 6 0 0.110568 6.431342 8.681477 21 6 0 -0.107817 6.401543 10.064123 22 6 0 0.833101 5.847173 10.916898 23 6 0 2.017956 5.319368 10.391267 24 6 0 2.251994 5.351963 9.012377 25 6 0 1.301743 5.905143 8.168314 26 6 0 0.058970 9.653612 2.748377 27 6 0 1.184412 9.329552 1.992919 28 6 0 1.307909 9.805462 0.697719 29 6 0 0.345547 10.605355 0.104144 30 6 0 -0.782894 10.935006 0.846536 31 6 0 -0.904633 10.458181 2.140351 32 1 0 4.038782 11.805325 5.995759 33 1 0 0.814150 12.512904 3.461294 34 1 0 0.913075 7.954422 5.318287 35 1 0 -2.220365 8.953366 4.133336 36 1 0 -2.757015 7.022346 8.944256 37 1 0 -1.011053 6.829374 10.485053 38 1 0 0.658645 5.829495 11.986507 39 1 0 3.171227 4.943681 8.608226 40 1 0 1.477025 5.927028 7.099240 41 1 0 1.959528 8.711354 2.425302 42 1 0 0.477153 10.960363 -0.910691 43 1 0 -1.567743 11.557564 0.433960 44 1 0 -0.945209 11.045680 4.896437 45 1 0 -0.213884 10.059756 6.174857 46 1 0 -0.489606 6.482533 3.612899 47 1 0 -2.265643 6.497499 3.598668 48 1 0 -1.362908 7.423545 2.388141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899935 0.000000 3 F 8.727526 5.419657 0.000000 4 O 4.651074 4.243906 4.788534 0.000000 5 N 5.468946 3.872632 5.517023 2.840282 0.000000 6 N 5.984236 5.181608 6.106000 3.094384 1.352233 7 N 7.657989 5.288074 5.430018 4.454883 2.190501 8 N 2.553320 5.243055 7.424742 2.768530 4.370379 9 N 9.349429 12.644592 13.137245 8.987690 10.100119 10 C 7.260939 5.824039 6.008888 4.044419 2.083243 11 C 6.608369 3.982873 5.083730 3.770136 1.344627 12 C 4.095780 3.021908 5.801196 2.419255 1.447031 13 C 4.035391 2.884654 4.878974 1.403777 2.488181 14 C 2.848537 2.997896 5.891173 2.440809 3.845891 15 C 3.718160 3.810719 5.632515 2.951378 5.044758 16 C 1.733803 4.213778 7.179608 2.945743 4.276658 17 C 1.718291 6.315230 9.541089 4.988946 5.934740 18 C 2.539869 6.324940 8.794094 4.082497 5.336998 19 C 8.192384 11.533027 12.242992 7.958325 9.108350 20 C 3.986415 7.605976 9.487538 4.750115 6.028642 21 C 4.704840 8.678057 10.824954 6.059926 6.997617 22 C 6.079104 9.900969 11.617006 6.941204 7.896152 23 C 6.761250 10.172318 11.204358 6.743577 7.944622 24 C 6.292607 9.280448 9.918181 5.597308 7.105381 25 C 4.975591 7.967297 8.988634 4.468483 6.098816 26 C 5.263952 2.374410 3.622359 2.357761 2.979400 27 C 6.429028 3.622961 2.346723 2.644856 3.598311 28 C 7.599089 4.075523 1.344142 4.029185 4.599066 29 C 7.841498 3.614962 2.350917 4.942656 5.073510 30 C 6.920955 2.342435 3.607688 4.794661 4.652977 31 C 5.597136 1.355071 4.064875 3.684047 3.643592 32 H 8.058908 6.898946 6.640610 4.772281 3.124767 33 H 6.771415 3.358850 4.874561 4.246843 2.133575 34 H 4.134387 4.783029 5.735144 0.973788 3.225615 35 H 2.847539 2.274540 6.229391 3.356973 4.116922 36 H 2.454458 7.225671 10.619875 6.051568 6.859994 37 H 4.432779 8.680780 11.346405 6.560572 7.243735 38 H 6.778237 10.755135 12.655910 7.958153 8.734003 39 H 7.115195 9.726626 9.764370 5.786221 7.437716 40 H 4.914623 7.361951 7.996844 3.632241 5.622778 41 H 6.572210 4.511509 2.587589 2.245921 3.716713 42 H 8.875740 4.501291 2.595318 5.985928 6.035444 43 H 7.359366 2.554856 4.506134 5.764084 5.387107 44 H 4.133209 2.332379 6.141202 3.360034 2.075825 45 H 3.538622 3.866038 6.737717 2.712111 2.044538 46 H 4.209731 4.653199 5.518039 2.611967 5.165860 47 H 3.468461 4.386878 6.610226 3.936382 5.954356 48 H 4.613115 3.477439 4.914554 3.344810 5.238420 6 7 8 9 10 6 N 0.000000 7 N 2.261563 0.000000 8 N 4.463445 6.423195 0.000000 9 N 9.119164 11.211513 7.625018 0.000000 10 C 1.319967 1.359454 5.748443 9.900790 0.000000 11 C 2.203669 1.320927 5.644795 11.274602 2.087686 12 C 2.436562 3.601606 3.344887 9.963625 3.473480 13 C 3.302289 4.373891 2.956933 9.970887 4.272969 14 C 4.628610 5.867463 2.474807 10.038034 5.724796 15 C 5.747180 6.876409 3.182776 10.375905 6.759018 16 C 4.749403 6.432219 1.302663 8.885519 6.008281 17 C 6.071159 8.064636 2.305075 7.760397 7.389407 18 C 5.268194 7.374891 1.379604 6.862487 6.574087 19 C 8.195745 10.344974 6.482751 1.159722 9.062850 20 C 5.631741 7.859885 2.463301 5.387839 6.859718 21 C 6.515390 8.768275 3.726295 4.831163 7.705507 22 C 7.223351 9.478530 4.871055 3.508517 8.306380 23 C 7.149514 9.361500 5.079936 2.595350 8.136685 24 C 6.351087 8.513019 4.247546 3.509862 7.335560 25 C 5.541247 7.723148 2.868380 4.832658 6.656678 26 C 4.001464 4.279267 4.422362 11.313565 4.597217 27 C 4.343824 4.330934 5.190330 11.489842 4.673246 28 C 5.407740 4.864513 6.541466 12.805100 5.488157 29 C 6.101393 5.328175 7.210772 13.888538 6.167991 30 C 5.863587 5.282365 6.683042 13.752294 6.110354 31 C 4.882025 4.777155 5.351968 12.529874 5.374040 32 H 2.099048 2.151113 6.380449 9.615633 1.080750 33 H 3.231795 2.148224 6.121198 12.212913 3.147343 34 H 3.252118 4.995375 1.934768 8.132750 4.370184 35 H 5.106054 6.105120 3.316686 10.931858 6.142799 36 H 6.941995 8.962474 3.347688 7.717869 8.249440 37 H 6.879616 9.088941 4.065523 5.634813 8.095994 38 H 8.041377 10.281029 5.828107 3.490208 9.094525 39 H 6.613999 8.660232 4.887810 3.492648 7.475201 40 H 5.154779 7.220121 2.524844 5.646459 6.240351 41 H 4.134192 4.402837 4.941104 10.689896 4.475269 42 H 7.037995 6.035752 8.285583 14.891434 6.976776 43 H 6.662191 5.962859 7.441170 14.660965 6.884789 44 H 3.260860 3.971281 4.038644 10.877755 4.124576 45 H 2.517325 4.194796 2.735374 9.115617 3.752060 46 H 5.641529 6.902004 3.003006 9.652774 6.636757 47 H 6.653924 7.874171 3.486375 10.574986 7.729545 48 H 6.076761 6.861485 4.185443 11.332839 6.940280 11 12 13 14 15 11 C 0.000000 12 C 2.523359 0.000000 13 C 3.343280 1.553586 0.000000 14 C 4.761054 2.549758 1.563955 0.000000 15 C 5.837582 3.921416 2.559942 1.535499 0.000000 16 C 5.441417 2.967586 2.521361 1.506412 2.487578 17 C 7.218520 4.773887 4.810727 3.917157 4.684649 18 C 6.663117 4.354271 4.257298 3.669187 4.360301 19 C 10.320432 8.892699 8.892034 8.910682 9.277857 20 C 7.364666 5.317810 5.262681 4.931837 5.495661 21 C 8.333745 6.337674 6.493243 6.137948 6.787658 22 C 9.203419 7.409630 7.555673 7.334524 7.902953 23 C 9.205661 7.603720 7.590147 7.529050 7.943131 24 C 8.337420 6.779624 6.571943 6.589826 6.879531 25 C 7.374049 5.593999 5.323994 5.230298 5.568481 26 C 3.217918 2.512229 1.526223 2.538046 3.004115 27 C 3.598819 3.566863 2.532851 3.629330 3.682918 28 C 4.232808 4.701721 3.806331 4.779290 4.686404 29 C 4.541057 5.063396 4.350676 5.133838 5.128010 30 C 4.239604 4.382944 3.849012 4.427737 4.661038 31 C 3.582784 3.107846 2.563051 3.125051 3.626657 32 H 3.131151 4.459885 5.201354 6.633816 7.613371 33 H 1.080502 2.856361 3.533831 4.814195 5.835950 34 H 4.357450 2.650535 1.924606 2.493805 3.082580 35 H 4.878175 2.751547 2.166676 1.092227 2.154834 36 H 8.142997 5.732002 5.869763 4.953880 5.684595 37 H 8.572954 6.486300 6.781780 6.303551 7.067626 38 H 10.031666 8.262101 8.512163 8.264153 8.883639 39 H 8.589880 7.243130 6.916960 7.065304 7.216731 40 H 6.840397 5.127888 4.620560 4.608420 4.789504 41 H 3.899534 3.805977 2.724600 3.871227 3.833523 42 H 5.364670 6.107901 5.433515 6.185645 6.096180 43 H 4.897832 5.066040 4.698248 5.102181 5.374259 44 H 2.737992 1.090480 2.190016 2.810324 4.228811 45 H 3.309948 1.090373 2.180578 2.760239 4.196902 46 H 6.016330 4.218706 2.780125 2.168986 1.091971 47 H 6.795642 4.716261 3.511053 2.172044 1.092415 48 H 5.800344 4.242762 2.824396 2.173848 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431581 0.000000 18 C 2.226562 1.365970 0.000000 19 C 7.735402 6.614063 5.702769 0.000000 20 C 3.596514 2.537578 1.474736 4.228118 0.000000 21 C 4.717058 3.035006 2.503599 3.719806 1.400104 22 C 5.972997 4.411787 3.775535 2.453631 2.420830 23 C 6.316696 5.203022 4.267149 1.435629 2.792489 24 C 5.538187 4.939126 3.764697 2.454216 2.420798 25 C 4.155485 3.756483 2.486753 3.720695 1.399686 26 C 3.866614 6.243186 5.749880 10.263698 6.751841 27 C 4.882788 7.242288 6.557760 10.505638 7.368145 28 C 6.138537 8.535951 7.911781 11.842104 8.749783 29 C 6.585627 8.990994 8.552686 12.886041 9.541920 30 C 5.873682 8.212577 7.955530 12.698443 9.081165 31 C 4.527072 6.846643 6.598061 11.454754 7.748057 32 H 6.802742 8.005243 7.101779 8.872901 7.177996 33 H 5.698889 7.611699 7.191980 11.227841 8.045541 34 H 2.460205 4.202813 3.182938 7.075758 3.778206 35 H 2.119955 4.266541 4.328866 9.791085 5.699073 36 H 3.490070 1.079748 2.208443 6.611028 2.939621 37 H 4.822938 2.753721 2.729048 4.585011 2.160868 38 H 6.859968 5.077692 4.648959 2.674670 3.403797 39 H 6.179708 5.875583 4.633402 2.675691 3.403841 40 H 3.777649 4.022578 2.686052 4.594340 2.150584 41 H 4.905034 7.145904 6.287200 9.748774 6.910632 42 H 7.650943 10.058871 9.630632 13.905024 10.613958 43 H 6.516824 8.770555 8.654115 13.589140 9.854765 44 H 3.358801 5.097573 4.952833 9.790362 6.060801 45 H 2.576691 3.927788 3.506644 8.031633 4.421967 46 H 2.771955 4.807622 4.203921 8.591802 5.104244 47 H 2.697758 4.501675 4.416729 9.467344 5.611212 48 H 3.440296 5.716860 5.413122 10.250979 6.539241 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413994 2.788852 2.407823 1.386156 0.000000 26 C 8.007741 9.045054 9.002059 7.908934 6.706059 27 C 8.682593 9.585811 9.343908 8.138411 7.062283 28 C 10.065808 10.969281 10.704862 9.479372 8.427474 29 C 10.820294 11.823437 11.686039 10.516144 9.382811 30 C 10.294267 11.397792 11.422873 10.347071 9.124345 31 C 8.937416 10.065232 10.150199 9.124829 7.869853 32 H 7.933897 8.366216 8.091469 7.344282 6.857370 33 H 9.044120 10.000918 10.060847 9.173930 8.127502 34 H 5.096726 5.982587 5.822319 4.712940 3.531751 35 H 6.793298 8.061564 8.386358 7.535061 6.162626 36 H 2.942406 4.261606 5.272032 5.280625 4.280625 37 H 1.084462 2.133569 3.385825 3.872854 3.401545 38 H 2.147152 1.083887 2.157023 3.407675 3.872712 39 H 3.872612 3.407799 2.156481 1.083984 2.147767 40 H 3.395206 3.872406 3.391061 2.142748 1.083569 41 H 8.243830 9.032141 8.658267 7.400041 6.425706 42 H 11.898386 12.890433 12.725138 11.535662 10.424180 43 H 11.020707 12.176395 12.284961 11.255626 10.000202 44 H 6.998158 8.150633 8.471372 7.718905 6.494544 45 H 5.340427 6.428762 6.725362 6.024565 4.850959 46 H 6.463019 7.449942 7.320320 6.160270 4.928906 47 H 6.816710 7.973809 8.116441 7.143497 5.827418 48 H 7.844772 8.946904 8.939117 7.825566 6.543417 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405848 1.385383 0.000000 29 C 2.824873 2.428753 1.385028 0.000000 30 C 2.442888 2.786031 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720767 2.393899 1.384246 32 H 5.569046 5.504508 6.286999 7.056277 7.107778 33 H 3.042055 3.525187 3.900178 3.889574 3.446341 34 H 3.197058 3.608694 4.993184 5.876803 5.635312 35 H 2.757504 4.039234 4.997825 5.054440 4.098325 36 H 7.296729 8.317399 9.605973 10.030525 9.207558 37 H 8.305265 9.120706 10.489356 11.129316 10.478992 38 H 10.016313 10.601822 11.986100 12.810052 12.338688 39 H 8.136794 8.182028 9.470216 10.599926 10.572364 40 H 5.901552 6.143070 7.486677 8.491075 8.323664 41 H 2.145774 1.081632 2.146211 3.402932 3.867558 42 H 3.907845 3.404513 2.147309 1.083162 2.162455 43 H 3.409949 3.868946 3.377692 2.162443 1.083413 44 H 2.749617 3.988834 4.923811 4.982571 4.054662 45 H 3.461239 4.469568 5.690305 6.120801 5.429626 46 H 3.332277 3.678612 4.771917 5.477819 5.250075 47 H 4.010969 4.743610 5.668192 5.992036 5.428097 48 H 2.669214 3.205917 3.957818 4.273099 3.878572 31 32 33 34 35 31 C 0.000000 32 H 6.412201 0.000000 33 H 2.986802 4.162023 0.000000 34 H 4.435329 5.005843 4.923206 0.000000 35 H 2.822696 7.125954 4.725487 3.495775 0.000000 36 H 7.844068 8.817788 8.541798 5.242708 5.211697 37 H 9.100198 8.391346 9.217758 5.627031 6.805739 38 H 10.991604 9.111802 10.833808 7.003229 8.928581 39 H 9.426333 7.393226 9.451976 4.998751 8.072886 40 H 7.127007 6.506508 7.553001 2.756839 5.623700 41 H 3.366900 5.161794 4.103285 3.168181 4.521887 42 H 3.386795 7.816535 4.651688 6.930070 6.061918 43 H 2.135445 7.901146 3.968732 6.556960 4.570902 44 H 2.818299 5.160013 2.703280 3.631398 2.566344 45 H 4.112556 4.600463 3.799765 2.536963 3.068855 46 H 4.259862 7.383524 6.171558 2.653737 3.061274 47 H 4.434641 8.582822 6.759370 3.896660 2.513803 48 H 3.079031 7.835379 5.638511 3.748024 2.474125 36 37 38 39 40 36 H 0.000000 37 H 2.336595 0.000000 38 H 4.727041 2.458051 0.000000 39 H 6.291091 4.956792 4.302385 0.000000 40 H 4.746673 4.297498 4.956273 2.472717 0.000000 41 H 8.221636 8.793508 10.070455 7.341126 5.461775 42 H 11.094494 12.212404 13.881515 11.578786 9.512792 43 H 9.716363 11.121607 13.085447 11.533425 9.241185 44 H 5.987879 7.001014 8.947068 8.243592 6.076196 45 H 4.833523 5.445055 7.240973 6.599582 4.559945 46 H 5.818583 6.900630 8.477160 6.381462 4.041138 47 H 5.393721 7.007598 8.908060 7.554441 5.156259 48 H 6.714696 8.126304 9.937621 8.086876 5.700810 41 42 43 44 45 41 H 0.000000 42 H 4.287694 0.000000 43 H 4.950554 2.519194 0.000000 44 H 4.471362 5.979392 4.534674 0.000000 45 H 4.538840 7.175906 6.085578 1.772355 0.000000 46 H 3.517995 6.438047 6.084732 4.762074 4.408647 47 H 4.912231 6.911903 6.008885 4.910570 4.851406 48 H 3.563483 5.174669 4.577214 4.425594 4.754901 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774314 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321106 0.0729825 0.0655300 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5318203383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4893661797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000023 -0.000008 0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2732 2589. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 2405 73. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001074 0.000000904 0.000000329 2 9 0.000000185 0.000001470 0.000001764 3 9 -0.000001675 0.000000010 -0.000000006 4 8 -0.000001765 0.000000046 0.000001064 5 7 0.000002161 -0.000002010 -0.000000271 6 7 0.000000327 0.000000364 0.000000448 7 7 0.000001676 -0.000001186 0.000001997 8 7 0.000001327 -0.000000050 0.000001628 9 7 -0.000000638 -0.000003174 -0.000002377 10 6 0.000003141 -0.000001685 -0.000002282 11 6 0.000002755 0.000001738 0.000000444 12 6 -0.000001516 -0.000000995 0.000000672 13 6 0.000001583 -0.000000680 -0.000001910 14 6 -0.000000787 0.000000331 0.000001164 15 6 0.000000233 0.000001059 0.000000972 16 6 -0.000001422 0.000001050 0.000000017 17 6 0.000000392 0.000001142 0.000000491 18 6 -0.000000092 0.000000159 -0.000001802 19 6 0.000002399 -0.000003244 0.000001254 20 6 0.000001044 -0.000001225 -0.000000120 21 6 0.000000416 -0.000000396 -0.000001402 22 6 0.000000795 -0.000001612 -0.000000330 23 6 -0.000002167 -0.000000889 -0.000002390 24 6 0.000000382 -0.000001987 -0.000001060 25 6 -0.000003194 0.000000274 -0.000000532 26 6 -0.000001742 0.000001110 0.000000615 27 6 -0.000000337 0.000000791 -0.000000908 28 6 -0.000000571 0.000000428 -0.000000396 29 6 0.000000004 0.000000445 0.000000996 30 6 -0.000000244 0.000001500 0.000000056 31 6 0.000000321 0.000001678 0.000001491 32 1 0.000001408 -0.000001973 -0.000000678 33 1 0.000000732 -0.000000660 0.000000373 34 1 -0.000000078 -0.000000520 0.000000465 35 1 0.000000119 0.000002480 0.000000449 36 1 0.000000132 0.000001319 0.000000942 37 1 0.000000339 0.000000043 -0.000000331 38 1 0.000000984 -0.000001518 -0.000000845 39 1 -0.000001213 -0.000002055 -0.000001260 40 1 -0.000001185 -0.000000815 -0.000001025 41 1 -0.000000882 -0.000000374 -0.000001081 42 1 -0.000000827 0.000001095 0.000000338 43 1 0.000000328 0.000001849 0.000000826 44 1 0.000000990 0.000001568 0.000000383 45 1 0.000001685 -0.000000039 0.000000753 46 1 -0.000002534 0.000000900 -0.000000286 47 1 -0.000002306 0.000001387 0.000000615 48 1 -0.000001755 0.000001950 0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003244 RMS 0.000001295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003202 RMS 0.000000540 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= 3.35D-10 DEPred=-2.16D-11 R=-1.55D+01 Trust test=-1.55D+01 RLast= 2.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00000 0.00234 0.00347 0.00508 0.00730 Eigenvalues --- 0.01109 0.01193 0.01438 0.01619 0.01701 Eigenvalues --- 0.01844 0.01944 0.01989 0.02052 0.02135 Eigenvalues --- 0.02146 0.02161 0.02175 0.02181 0.02205 Eigenvalues --- 0.02215 0.02239 0.02244 0.02260 0.02276 Eigenvalues --- 0.02344 0.02436 0.02465 0.02518 0.02571 Eigenvalues --- 0.02899 0.03118 0.04066 0.04401 0.04911 Eigenvalues --- 0.04987 0.05176 0.05487 0.05590 0.05623 Eigenvalues --- 0.05910 0.06336 0.06517 0.06824 0.07401 Eigenvalues --- 0.08186 0.08381 0.08887 0.10144 0.12629 Eigenvalues --- 0.13628 0.13912 0.14805 0.15106 0.15553 Eigenvalues --- 0.15925 0.15990 0.15997 0.16003 0.16023 Eigenvalues --- 0.16055 0.16125 0.16247 0.16941 0.17765 Eigenvalues --- 0.19726 0.20091 0.20807 0.21551 0.22101 Eigenvalues --- 0.22694 0.22885 0.23234 0.23680 0.23917 Eigenvalues --- 0.24223 0.24418 0.24663 0.24929 0.25112 Eigenvalues --- 0.25257 0.25827 0.26124 0.27055 0.28305 Eigenvalues --- 0.29170 0.29679 0.30733 0.31463 0.31578 Eigenvalues --- 0.32273 0.33142 0.34294 0.34482 0.34522 Eigenvalues --- 0.34689 0.35173 0.35228 0.35377 0.35427 Eigenvalues --- 0.35514 0.35570 0.35594 0.35641 0.35833 Eigenvalues --- 0.35930 0.36136 0.36532 0.37082 0.37522 Eigenvalues --- 0.38052 0.40412 0.41973 0.42239 0.42716 Eigenvalues --- 0.43421 0.45163 0.45885 0.46071 0.46831 Eigenvalues --- 0.47137 0.47218 0.47768 0.48246 0.48680 Eigenvalues --- 0.49243 0.49838 0.51411 0.52675 0.53682 Eigenvalues --- 0.55089 0.57739 0.58376 0.60596 0.63906 Eigenvalues --- 0.67409 0.71246 1.28334 Eigenvalue 1 is 8.58D-10 Eigenvector: D75 D76 D73 D74 D18 1 0.34600 0.34063 0.33627 0.33090 -0.25003 D19 D63 D15 D16 D65 1 -0.24868 -0.22201 -0.20167 -0.20033 -0.19881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-1.61706391D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01825 0.22584 0.12103 0.36635 0.26854 Iteration 1 RMS(Cart)= 0.00005827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 -0.00001 0.00000 -0.00001 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73449 0.00000 0.00001 0.00000 0.00001 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84671 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00001 0.00000 0.00001 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 -0.00001 0.00000 -0.00001 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61945 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86212 0.00000 0.00000 0.00000 0.00000 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00001 0.00000 0.00001 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14432 0.00000 -0.00001 0.00000 -0.00001 2.14431 A14 2.20984 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95459 A16 1.90192 0.00000 -0.00001 0.00000 -0.00001 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89750 0.00000 0.00001 0.00000 0.00001 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86904 0.00000 0.00001 0.00000 0.00001 1.86905 A24 1.91541 0.00000 -0.00001 0.00000 -0.00001 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A27 1.94365 0.00000 0.00001 0.00000 0.00001 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88978 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92221 0.00000 0.00001 0.00000 0.00001 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 -0.00001 0.00000 -0.00001 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 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Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.900619D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992418 7.926275 6.674484 2 9 0 -2.012815 10.810202 2.836190 3 9 0 2.405682 9.478098 -0.005480 4 8 0 1.073163 8.394353 4.464427 5 7 0 1.118381 11.165210 5.087060 6 7 0 2.145379 10.902002 5.926421 7 7 0 2.710390 12.537581 4.470294 8 7 0 -0.510279 7.358259 6.485310 9 7 0 3.788282 4.284537 11.982180 10 6 0 3.071109 11.749482 5.517621 11 6 0 1.475779 12.135522 4.227533 12 6 0 -0.105453 10.395141 5.143028 13 6 0 -0.065143 9.168719 4.190194 14 6 0 -1.364590 8.317175 4.369817 15 6 0 -1.370800 7.101477 3.431846 16 6 0 -1.497896 7.857764 5.798257 17 6 0 -2.208667 7.236072 8.038989 18 6 0 -0.890096 7.008180 7.764561 19 6 0 2.997589 4.747225 11.271070 20 6 0 0.110572 6.431330 8.681487 21 6 0 -0.107801 6.401569 10.064135 22 6 0 0.833103 5.847179 10.916913 23 6 0 2.017932 5.319317 10.391282 24 6 0 2.251959 5.351876 9.012390 25 6 0 1.301720 5.905076 8.168324 26 6 0 0.058991 9.653599 2.748377 27 6 0 1.184427 9.329536 1.992912 28 6 0 1.307923 9.805450 0.697713 29 6 0 0.345563 10.605351 0.104147 30 6 0 -0.782873 10.935007 0.846546 31 6 0 -0.904608 10.458180 2.140361 32 1 0 4.038767 11.805490 5.995660 33 1 0 0.814015 12.512965 3.461315 34 1 0 0.913097 7.954411 5.318297 35 1 0 -2.220333 8.953369 4.133340 36 1 0 -2.756996 7.022387 8.944268 37 1 0 -1.011019 6.829446 10.485058 38 1 0 0.658657 5.829528 11.986524 39 1 0 3.171171 4.943548 8.608239 40 1 0 1.476989 5.926932 7.099247 41 1 0 1.959540 8.711326 2.425282 42 1 0 0.477164 10.960361 -0.910688 43 1 0 -1.567717 11.557571 0.433971 44 1 0 -0.945212 11.045646 4.896458 45 1 0 -0.213819 10.059736 6.174859 46 1 0 -0.489618 6.482502 3.612911 47 1 0 -2.265654 6.497508 3.598676 48 1 0 -1.362896 7.423536 2.388152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899914 0.000000 3 F 8.727517 5.419659 0.000000 4 O 4.651064 4.243906 4.788546 0.000000 5 N 5.468938 3.872575 5.517014 2.840311 0.000000 6 N 5.984271 5.181558 6.105957 3.094411 1.352232 7 N 7.657977 5.287987 5.430086 4.454984 2.190501 8 N 2.553320 5.243053 7.424749 2.768528 4.370413 9 N 9.349427 12.644611 13.137300 8.987719 10.100234 10 C 7.260964 5.823968 6.008879 4.044490 2.083243 11 C 6.608336 3.982789 5.083800 3.770221 1.344628 12 C 4.095756 3.021889 5.801198 2.419254 1.447035 13 C 4.035381 2.884653 4.878972 1.403775 2.488187 14 C 2.848529 2.997898 5.891172 2.440808 3.845892 15 C 3.718150 3.810726 5.632527 2.951391 5.044768 16 C 1.733800 4.213772 7.179607 2.945738 4.276670 17 C 1.718290 6.315211 9.541089 4.988940 5.934751 18 C 2.539867 6.324928 8.794100 4.082493 5.337030 19 C 8.192383 11.533041 12.243042 7.958351 9.108454 20 C 3.986411 7.605971 9.487556 4.750120 6.028699 21 C 4.704836 8.678037 10.824961 6.059917 6.997648 22 C 6.079100 9.900957 11.617024 6.941204 7.896204 23 C 6.761244 10.172323 11.204395 6.743593 7.944711 24 C 6.292601 9.280468 9.918232 5.597339 7.105496 25 C 4.975583 7.967312 8.988676 4.468512 6.098920 26 C 5.263939 2.374410 3.622359 2.357768 2.979381 27 C 6.429019 3.622961 2.346722 2.644869 3.598307 28 C 7.599080 4.075526 1.344141 4.029198 4.599047 29 C 7.841485 3.614965 2.350916 4.942666 5.073471 30 C 6.920940 2.342438 3.607688 4.794669 4.652926 31 C 5.597121 1.355072 4.064876 3.684052 3.643543 32 H 8.058949 6.898877 6.640587 4.772352 3.124767 33 H 6.771344 3.358742 4.874678 4.246923 2.133571 34 H 4.134377 4.783028 5.735158 0.973789 3.225654 35 H 2.847534 2.274531 6.229381 3.356968 4.116896 36 H 2.454457 7.225647 10.619875 6.051561 6.859999 37 H 4.432771 8.680738 11.346391 6.560546 7.243728 38 H 6.778235 10.755115 12.655920 7.958146 8.734040 39 H 7.115188 9.726659 9.764439 5.786266 7.437858 40 H 4.914610 7.361978 7.996899 3.632289 5.622905 41 H 6.572207 4.511511 2.587583 2.245940 3.716739 42 H 8.875725 4.501293 2.595320 5.985939 6.035404 43 H 7.359353 2.554863 4.506132 5.764093 5.387049 44 H 4.133146 2.332363 6.141228 3.360035 2.075822 45 H 3.538628 3.866045 6.737706 2.712084 2.044539 46 H 4.209717 4.653215 5.518071 2.611998 5.165901 47 H 3.468451 4.386872 6.610237 3.936399 5.954362 48 H 4.613104 3.477447 4.914558 3.344815 5.238412 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463517 6.423268 0.000000 9 N 9.119331 11.211736 7.625023 0.000000 10 C 1.319968 1.359453 5.748530 9.901024 0.000000 11 C 2.203669 1.320927 5.644840 11.274759 2.087685 12 C 2.436567 3.601610 3.344884 9.963667 3.473486 13 C 3.302297 4.373931 2.956935 9.970916 4.272994 14 C 4.628631 5.867485 2.474809 10.038045 5.724824 15 C 5.747210 6.876461 3.182778 10.375910 6.759066 16 C 4.749449 6.432250 1.302665 8.885524 6.008330 17 C 6.071220 8.064658 2.305075 7.760394 7.389466 18 C 5.268275 7.374956 1.379602 6.862490 6.574179 19 C 8.195902 10.345177 6.482756 1.159722 9.063067 20 C 5.631850 7.859994 2.463300 5.387842 6.859852 21 C 6.515473 8.768347 3.726290 4.831168 7.705610 22 C 7.223456 9.478638 4.871052 3.508522 8.306516 23 C 7.149657 9.361674 5.079936 2.595355 8.136878 24 C 6.351257 8.513234 4.247548 3.509865 7.335788 25 C 5.541405 7.723335 2.868383 4.832663 6.656880 26 C 4.001436 4.279284 4.422366 11.313601 4.597205 27 C 4.343797 4.330997 5.190337 11.489890 4.673252 28 C 5.407693 4.864547 6.541473 12.805150 5.488132 29 C 6.101329 5.328148 7.210777 13.888581 6.167928 30 C 5.863522 5.282299 6.683045 13.752330 6.110278 31 C 4.881972 4.777103 5.351970 12.529904 5.373981 32 H 2.099048 2.151112 6.380551 9.615920 1.080750 33 H 3.231792 2.148228 6.121216 12.213044 3.147344 34 H 3.252173 4.995480 1.934764 8.132774 4.370276 35 H 5.106051 6.105092 3.316689 10.931869 6.142788 36 H 6.942053 8.962484 3.347690 7.717862 8.249493 37 H 6.879661 9.088954 4.065510 5.634822 8.096046 38 H 8.041466 10.281114 5.828104 3.490210 9.094640 39 H 6.614195 8.660499 4.887815 3.492650 7.475471 40 H 5.154958 7.220343 2.524846 5.646466 6.240581 41 H 4.134195 4.402962 4.941115 10.689952 4.475326 42 H 7.037927 6.035718 8.285588 14.891480 6.976706 43 H 6.662121 5.962761 7.441176 14.660999 6.884696 44 H 3.260860 3.971261 4.038618 10.877776 4.124568 45 H 2.517330 4.194790 2.735369 9.115630 3.752060 46 H 5.641588 6.902111 3.003007 9.652779 6.636850 47 H 6.653960 7.874212 3.486386 10.574995 7.729594 48 H 6.076765 6.861518 4.185441 11.332843 6.940302 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343315 1.553586 0.000000 14 C 4.761062 2.549749 1.563954 0.000000 15 C 5.837615 3.921412 2.559946 1.535497 0.000000 16 C 5.441427 2.967575 2.521359 1.506410 2.487574 17 C 7.218515 4.773868 4.810722 3.917152 4.684646 18 C 6.663150 4.354263 4.257297 3.669183 4.360299 19 C 10.320574 8.892734 8.892060 8.910692 9.277864 20 C 7.364734 5.317815 5.262688 4.931837 5.495661 21 C 8.333779 6.337658 6.493237 6.137942 6.787658 22 C 9.203483 7.409628 7.555675 7.334522 7.902954 23 C 9.205780 7.603744 7.590164 7.529054 7.943132 24 C 8.337576 6.779666 6.571973 6.589834 6.879532 25 C 7.374184 5.594036 5.324021 5.230305 5.568480 26 C 3.217940 2.512226 1.526222 2.538046 3.004124 27 C 3.598886 3.566867 2.532851 3.629330 3.682929 28 C 4.232853 4.701722 3.806331 4.779292 4.686418 29 C 4.541049 5.063391 4.350674 5.133840 5.128023 30 C 4.239555 4.382935 3.849012 4.427739 4.661050 31 C 3.582738 3.107834 2.563050 3.125053 3.626669 32 H 3.131149 4.459891 5.201379 6.633850 7.613429 33 H 1.080503 2.856354 3.533859 4.814181 5.835965 34 H 4.357530 2.650533 1.924607 2.493806 3.082593 35 H 4.878137 2.751526 2.166669 1.092228 2.154833 36 H 8.142980 5.731978 5.869756 4.953875 5.684593 37 H 8.572936 6.486256 6.781755 6.303533 7.067620 38 H 10.031709 8.262089 8.512159 8.264149 8.883641 39 H 8.590077 7.243191 6.917002 7.065318 7.216731 40 H 6.840566 5.127944 4.620600 4.608430 4.789498 41 H 3.899647 3.805991 2.724603 3.871228 3.833530 42 H 5.364658 6.107896 5.433514 6.185646 6.096192 43 H 4.897756 5.066032 4.698250 5.102186 5.374273 44 H 2.737972 1.090481 2.190019 2.810299 4.228792 45 H 3.309941 1.090374 2.180576 2.760248 4.196907 46 H 6.016410 4.218718 2.780143 2.168988 1.091969 47 H 6.795660 4.716252 3.511055 2.172042 1.092416 48 H 5.800363 4.242751 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735407 6.614061 5.702773 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717053 3.035004 2.503598 3.719811 1.400103 22 C 5.972994 4.411784 3.775535 2.453635 2.420829 23 C 6.316695 5.203015 4.267148 1.435633 2.792488 24 C 5.538190 4.939119 3.764696 2.454221 2.420797 25 C 4.155486 3.756474 2.486749 3.720701 1.399683 26 C 3.866612 6.243179 5.749879 10.263730 6.751850 27 C 4.882788 7.242288 6.557765 10.505682 7.368162 28 C 6.138538 8.535950 7.911785 11.842148 8.749799 29 C 6.585625 8.990987 8.552686 12.886079 9.541930 30 C 5.873681 8.212567 7.955527 12.698474 9.081170 31 C 4.527069 6.846632 6.598056 11.454780 7.748061 32 H 6.802804 8.005324 7.101893 8.873168 7.178160 33 H 5.698870 7.611656 7.191980 11.227955 8.045577 34 H 2.460201 4.202807 3.182934 7.075779 3.778210 35 H 2.119956 4.266538 4.328864 9.791096 5.699074 36 H 3.490068 1.079748 2.208444 6.611022 2.939618 37 H 4.822924 2.753718 2.729043 4.585019 2.160864 38 H 6.859965 5.077691 4.648960 2.674669 3.403797 39 H 6.179713 5.875574 4.633400 2.675694 3.403840 40 H 3.777649 4.022564 2.686044 4.594348 2.150580 41 H 4.905037 7.145910 6.287212 9.748826 6.910656 42 H 7.650942 10.058864 9.630633 13.905065 10.613969 43 H 6.516825 8.770546 8.654114 13.589170 9.854772 44 H 3.358763 5.097517 4.952796 9.790376 6.060779 45 H 2.576696 3.927783 3.506636 8.031642 4.421961 46 H 2.771950 4.807615 4.203917 8.591809 5.104244 47 H 2.697759 4.501677 4.416734 9.467356 5.611220 48 H 3.440290 5.716855 5.413117 10.250985 6.539239 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007736 9.045058 9.002080 7.908969 6.706089 27 C 8.682597 9.585825 9.343940 8.138457 7.062323 28 C 10.065810 10.969294 10.704895 9.479419 8.427514 29 C 10.820290 11.823443 11.686065 10.516185 9.382845 30 C 10.294257 11.397792 11.422892 10.347104 9.124373 31 C 8.937404 10.065229 10.150214 9.124859 7.869878 32 H 7.934033 8.366391 8.091707 7.344555 6.857608 33 H 9.044121 10.000950 10.060936 9.174056 8.127607 34 H 5.096718 5.982586 5.822333 4.712968 3.531779 35 H 6.793292 8.061561 8.386362 7.535071 6.162634 36 H 2.942406 4.261602 5.272023 5.280614 4.280613 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872405 3.391063 2.142752 1.083570 41 H 8.243843 9.032164 8.658308 7.400095 6.425753 42 H 11.898383 12.890441 12.725167 11.535705 10.424215 43 H 11.020697 12.176395 12.284980 11.255659 10.000230 44 H 6.998114 8.150604 8.471373 7.718926 6.494557 45 H 5.340402 6.428745 6.725363 6.024582 4.850975 46 H 6.463019 7.449944 7.320322 6.160270 4.928904 47 H 6.816721 7.973820 8.116448 7.143500 5.827419 48 H 7.844769 8.946903 8.939118 7.825566 6.543416 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384248 32 H 5.569030 5.504507 6.286963 7.056203 7.107695 33 H 3.042090 3.525284 3.900266 3.889603 3.446305 34 H 3.197065 3.608708 4.993198 5.876813 5.635319 35 H 2.757492 4.039224 4.997816 5.054430 4.098316 36 H 7.296720 8.317398 9.605971 10.030516 9.207544 37 H 8.305240 9.120690 10.489338 11.129290 10.478960 38 H 10.016311 10.601829 11.986107 12.810051 12.338681 39 H 8.136844 8.182090 9.470280 10.599984 10.572414 40 H 5.901596 6.143124 7.486730 8.491122 8.323705 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409951 3.868945 3.377690 2.162440 1.083413 44 H 2.749630 3.988856 4.923835 4.982589 4.054674 45 H 3.461236 4.469560 5.690298 6.120796 5.429627 46 H 3.332304 3.678645 4.771951 5.477850 5.250103 47 H 4.010972 4.743619 5.668203 5.992042 5.428099 48 H 2.669215 3.205918 3.957824 4.273109 3.878583 31 32 33 34 35 31 C 0.000000 32 H 6.412139 0.000000 33 H 2.986758 4.162025 0.000000 34 H 4.435334 5.005941 4.923272 0.000000 35 H 2.822685 7.125950 4.725421 3.495772 0.000000 36 H 7.844053 8.817866 8.541741 5.242701 5.211692 37 H 9.100165 8.391428 9.217706 5.627006 6.805720 38 H 10.991594 9.111955 10.833820 7.003222 8.928577 39 H 9.426378 7.393548 9.452147 4.998792 8.072900 40 H 7.127045 6.506770 7.553139 2.756888 5.623711 41 H 3.366901 5.161844 4.103419 3.168201 4.521878 42 H 3.386795 7.816450 4.651715 6.930081 6.061907 43 H 2.135448 7.901044 3.968656 6.556969 4.570897 44 H 2.818303 5.160005 2.703246 3.631389 2.566302 45 H 4.112557 4.600463 3.799750 2.536933 3.068868 46 H 4.259887 7.383628 6.171622 2.653764 3.061275 47 H 4.434643 8.582886 6.759360 3.896680 2.513797 48 H 3.079041 7.835407 5.638519 3.748029 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.727042 2.458059 0.000000 39 H 6.291077 4.956791 4.302383 0.000000 40 H 4.746657 4.297492 4.956272 2.472722 0.000000 41 H 8.221642 8.793503 10.070472 7.341196 5.461836 42 H 11.094485 12.212378 13.881515 11.578847 9.512840 43 H 9.716349 11.121575 13.085439 11.533474 9.241225 44 H 5.987816 7.000938 8.947029 8.243635 6.076230 45 H 4.833514 5.445009 7.240948 6.599612 4.559978 46 H 5.818578 6.900626 8.477164 6.381462 4.041131 47 H 5.393725 7.007607 8.908074 7.554441 5.156251 48 H 6.714692 8.126294 9.937620 8.086878 5.700806 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471391 5.979412 4.534685 0.000000 45 H 4.538835 7.175902 6.085585 1.772361 0.000000 46 H 3.518024 6.438077 6.084758 4.762073 4.408656 47 H 4.912241 6.911908 6.008887 4.910536 4.851413 48 H 3.563476 5.174678 4.577228 4.425577 4.754900 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321110 0.0729816 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5288504504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4863963844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000016 0.000009 -0.000016 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2218 1098. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2405 73. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000000018 0.000001499 0.000000930 2 9 0.000000379 0.000001711 0.000001121 3 9 -0.000001206 -0.000000094 -0.000000475 4 8 -0.000000397 -0.000000235 -0.000000274 5 7 0.000001261 -0.000000443 0.000000141 6 7 0.000001471 -0.000000986 -0.000000027 7 7 0.000001758 -0.000001184 -0.000000155 8 7 -0.000000360 0.000000299 -0.000000064 9 7 -0.000000106 -0.000003038 -0.000001786 10 6 0.000001702 -0.000001478 -0.000000231 11 6 0.000001443 -0.000000194 0.000000309 12 6 0.000000841 0.000000338 0.000000534 13 6 -0.000000037 0.000000563 0.000000290 14 6 -0.000000525 0.000001093 0.000000447 15 6 -0.000001458 0.000001334 0.000000267 16 6 -0.000000143 0.000000938 0.000000457 17 6 0.000000093 0.000000872 0.000000597 18 6 -0.000000082 0.000000218 0.000000170 19 6 -0.000000367 -0.000002338 -0.000001696 20 6 -0.000000123 -0.000000421 -0.000000299 21 6 0.000000293 -0.000000579 -0.000000202 22 6 0.000000306 -0.000001240 -0.000000600 23 6 -0.000000027 -0.000001821 -0.000001021 24 6 -0.000000574 -0.000001650 -0.000001155 25 6 -0.000000420 -0.000001056 -0.000000835 26 6 -0.000000209 0.000000639 0.000000269 27 6 -0.000000728 0.000000176 -0.000000066 28 6 -0.000000721 0.000000334 -0.000000103 29 6 -0.000000655 0.000000996 0.000000332 30 6 -0.000000201 0.000001402 0.000000865 31 6 0.000000027 0.000001225 0.000000664 32 1 0.000001903 -0.000002059 -0.000000587 33 1 0.000001508 0.000000096 0.000000584 34 1 -0.000000330 -0.000000282 -0.000000315 35 1 -0.000000179 0.000001487 0.000000902 36 1 0.000000321 0.000000955 0.000000695 37 1 0.000000710 -0.000000232 0.000000117 38 1 0.000000624 -0.000001357 -0.000000590 39 1 -0.000000876 -0.000002048 -0.000001534 40 1 -0.000000849 -0.000000891 -0.000000799 41 1 -0.000000828 -0.000000298 -0.000000439 42 1 -0.000000688 0.000001090 0.000000403 43 1 0.000000013 0.000001912 0.000001160 44 1 0.000001173 0.000000682 0.000000892 45 1 0.000000979 0.000000192 0.000000441 46 1 -0.000001573 0.000000724 -0.000000117 47 1 -0.000001595 0.000001727 0.000000435 48 1 -0.000001526 0.000001422 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003038 RMS 0.000000955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000546 RMS 0.000000059 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= -2.74D-10 DEPred=-2.90D-10 R= 9.44D-01 Trust test= 9.44D-01 RLast= 2.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00000 0.00204 0.00252 0.00396 0.00669 Eigenvalues --- 0.00832 0.01108 0.01301 0.01553 0.01663 Eigenvalues --- 0.01763 0.01864 0.01958 0.02007 0.02099 Eigenvalues --- 0.02146 0.02156 0.02177 0.02193 0.02202 Eigenvalues --- 0.02210 0.02223 0.02242 0.02247 0.02263 Eigenvalues --- 0.02315 0.02364 0.02515 0.02523 0.02669 Eigenvalues --- 0.02867 0.03047 0.03957 0.04458 0.04522 Eigenvalues --- 0.04742 0.05213 0.05505 0.05650 0.05799 Eigenvalues --- 0.05930 0.06801 0.06897 0.07010 0.08049 Eigenvalues --- 0.08584 0.09286 0.09661 0.10895 0.11804 Eigenvalues --- 0.13406 0.13741 0.14605 0.15384 0.15780 Eigenvalues --- 0.15955 0.15988 0.16000 0.16006 0.16020 Eigenvalues --- 0.16062 0.16150 0.16504 0.17615 0.18623 Eigenvalues --- 0.19562 0.20159 0.21382 0.21535 0.22167 Eigenvalues --- 0.22548 0.22978 0.23143 0.23509 0.23763 Eigenvalues --- 0.24197 0.24465 0.24649 0.25063 0.25319 Eigenvalues --- 0.25579 0.26302 0.26551 0.27029 0.28075 Eigenvalues --- 0.29115 0.29919 0.30679 0.30935 0.31704 Eigenvalues --- 0.32997 0.34151 0.34333 0.34569 0.34670 Eigenvalues --- 0.34951 0.35099 0.35294 0.35412 0.35481 Eigenvalues --- 0.35536 0.35560 0.35627 0.35671 0.35918 Eigenvalues --- 0.35965 0.36019 0.37077 0.37753 0.38046 Eigenvalues --- 0.39973 0.41572 0.42473 0.42540 0.42904 Eigenvalues --- 0.43562 0.44776 0.45635 0.46191 0.46683 Eigenvalues --- 0.47166 0.47536 0.47735 0.48302 0.48838 Eigenvalues --- 0.49842 0.50948 0.51476 0.52926 0.54107 Eigenvalues --- 0.55158 0.56802 0.58744 0.61975 0.65919 Eigenvalues --- 0.70983 0.85177 1.28821 Eigenvalue 1 is 5.61D-09 Eigenvector: D63 D75 D64 D67 D13 1 0.21348 -0.18391 0.18266 0.17802 -0.17696 D73 D50 D65 D36 D5 1 -0.17366 0.17352 0.17317 0.16316 -0.15859 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.73241366D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.74221 0.04681 0.05519 -0.01250 0.16828 Iteration 1 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 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Maximum Force 0.000001 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=-2.235057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992420 7.926274 6.674485 2 9 0 -2.012819 10.810199 2.836187 3 9 0 2.405685 9.478105 -0.005475 4 8 0 1.073161 8.394354 4.464427 5 7 0 1.118381 11.165209 5.087059 6 7 0 2.145379 10.901999 5.926421 7 7 0 2.710395 12.537573 4.470289 8 7 0 -0.510280 7.358259 6.485310 9 7 0 3.788283 4.284539 11.982181 10 6 0 3.071111 11.749475 5.517618 11 6 0 1.475782 12.135518 4.227531 12 6 0 -0.105455 10.395142 5.143029 13 6 0 -0.065145 9.168720 4.190194 14 6 0 -1.364592 8.317176 4.369817 15 6 0 -1.370801 7.101477 3.431846 16 6 0 -1.497898 7.857764 5.798257 17 6 0 -2.208668 7.236070 8.038989 18 6 0 -0.890097 7.008179 7.764561 19 6 0 2.997589 4.747227 11.271070 20 6 0 0.110572 6.431330 8.681487 21 6 0 -0.107802 6.401567 10.064135 22 6 0 0.833102 5.847177 10.916913 23 6 0 2.017932 5.319319 10.391282 24 6 0 2.251961 5.351880 9.012390 25 6 0 1.301721 5.905079 8.168325 26 6 0 0.058990 9.653600 2.748378 27 6 0 1.184428 9.329540 1.992914 28 6 0 1.307924 9.805454 0.697716 29 6 0 0.345564 10.605353 0.104148 30 6 0 -0.782874 10.935006 0.846545 31 6 0 -0.904610 10.458180 2.140360 32 1 0 4.038771 11.805480 5.995654 33 1 0 0.814018 12.512962 3.461312 34 1 0 0.913094 7.954411 5.318297 35 1 0 -2.220336 8.953368 4.133340 36 1 0 -2.756997 7.022385 8.944269 37 1 0 -1.011022 6.829440 10.485058 38 1 0 0.658655 5.829524 11.986524 39 1 0 3.171175 4.943555 8.608240 40 1 0 1.476992 5.926937 7.099247 41 1 0 1.959541 8.711332 2.425286 42 1 0 0.477166 10.960364 -0.910686 43 1 0 -1.567718 11.557570 0.433970 44 1 0 -0.945213 11.045647 4.896459 45 1 0 -0.213820 10.059737 6.174860 46 1 0 -0.489617 6.482503 3.612911 47 1 0 -2.265653 6.497507 3.598677 48 1 0 -1.362897 7.423537 2.388153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899915 0.000000 3 F 8.727519 5.419659 0.000000 4 O 4.651064 4.243907 4.788546 0.000000 5 N 5.468940 3.872579 5.517009 2.840309 0.000000 6 N 5.984273 5.181562 6.105950 3.094408 1.352233 7 N 7.657979 5.287992 5.430069 4.454978 2.190501 8 N 2.553320 5.243053 7.424749 2.768527 4.370413 9 N 9.349427 12.644612 13.137298 8.987718 10.100232 10 C 7.260965 5.823973 6.008866 4.044484 2.083244 11 C 6.608339 3.982793 5.083789 3.770217 1.344628 12 C 4.095757 3.021892 5.801197 2.419253 1.447035 13 C 4.035382 2.884653 4.878972 1.403776 2.488186 14 C 2.848529 2.997897 5.891174 2.440808 3.845892 15 C 3.718150 3.810724 5.632530 2.951390 5.044767 16 C 1.733800 4.213772 7.179609 2.945738 4.276670 17 C 1.718290 6.315212 9.541090 4.988939 5.934752 18 C 2.539867 6.324929 8.794100 4.082493 5.337031 19 C 8.192383 11.533043 12.243040 7.958351 9.108453 20 C 3.986411 7.605972 9.487555 4.750119 6.028698 21 C 4.704836 8.678039 10.824960 6.059918 6.997649 22 C 6.079100 9.900959 11.617023 6.941204 7.896204 23 C 6.761244 10.172324 11.204393 6.743593 7.944710 24 C 6.292602 9.280468 9.918229 5.597337 7.105493 25 C 4.975584 7.967312 8.988674 4.468510 6.098916 26 C 5.263940 2.374410 3.622359 2.357768 2.979380 27 C 6.429021 3.622961 2.346722 2.644869 3.598302 28 C 7.599081 4.075525 1.344141 4.029197 4.599043 29 C 7.841487 3.614964 2.350916 4.942666 5.073469 30 C 6.920942 2.342438 3.607688 4.794669 4.652926 31 C 5.597122 1.355072 4.064876 3.684052 3.643545 32 H 8.058951 6.898880 6.640572 4.772345 3.124767 33 H 6.771348 3.358748 4.874666 4.246919 2.133572 34 H 4.134377 4.783029 5.735157 0.973789 3.225653 35 H 2.847534 2.274531 6.229384 3.356968 4.116898 36 H 2.454457 7.225648 10.619876 6.051560 6.860001 37 H 4.432770 8.680741 11.346392 6.560547 7.243731 38 H 6.778235 10.755118 12.655920 7.958147 8.734042 39 H 7.115189 9.726659 9.764436 5.786265 7.437853 40 H 4.914612 7.361977 7.996896 3.632286 5.622899 41 H 6.572208 4.511511 2.587583 2.245939 3.716733 42 H 8.875728 4.501292 2.595320 5.985939 6.035402 43 H 7.359355 2.554863 4.506132 5.764092 5.387051 44 H 4.133148 2.332368 6.141227 3.360035 2.075823 45 H 3.538630 3.866048 6.737704 2.712084 2.044539 46 H 4.209718 4.653213 5.518073 2.611997 5.165898 47 H 3.468452 4.386870 6.610241 3.936398 5.954361 48 H 4.613104 3.477444 4.914562 3.344814 5.238411 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463517 6.423266 0.000000 9 N 9.119328 11.211731 7.625024 0.000000 10 C 1.319968 1.359453 5.748528 9.901019 0.000000 11 C 2.203669 1.320927 5.644840 11.274756 2.087685 12 C 2.436568 3.601611 3.344885 9.963666 3.473487 13 C 3.302296 4.373927 2.956936 9.970917 4.272991 14 C 4.628631 5.867483 2.474809 10.038045 5.724822 15 C 5.747207 6.876456 3.182777 10.375910 6.759061 16 C 4.749449 6.432250 1.302665 8.885525 6.008329 17 C 6.071220 8.064660 2.305075 7.760394 7.389467 18 C 5.268274 7.374955 1.379602 6.862490 6.574178 19 C 8.195899 10.345172 6.482757 1.159722 9.063062 20 C 5.631848 7.859991 2.463301 5.387842 6.859849 21 C 6.515474 8.768348 3.726290 4.831168 7.705611 22 C 7.223456 9.478638 4.871052 3.508522 8.306515 23 C 7.149654 9.361669 5.079937 2.595355 8.136873 24 C 6.351251 8.513226 4.247549 3.509865 7.335780 25 C 5.541399 7.723328 2.868383 4.832663 6.656872 26 C 4.001435 4.279279 4.422366 11.313601 4.597201 27 C 4.343792 4.330986 5.190337 11.489889 4.673243 28 C 5.407688 4.864535 6.541473 12.805148 5.488123 29 C 6.101327 5.328140 7.210777 13.888580 6.167923 30 C 5.863522 5.282297 6.683045 13.752329 6.110277 31 C 4.881974 4.777102 5.351970 12.529905 5.373981 32 H 2.099048 2.151111 6.380549 9.615914 1.080750 33 H 3.231792 2.148228 6.121216 12.213042 3.147344 34 H 3.252171 4.995476 1.934764 8.132774 4.370272 35 H 5.106053 6.105093 3.316689 10.931869 6.142789 36 H 6.942054 8.962486 3.347690 7.717862 8.249495 37 H 6.879665 9.088959 4.065511 5.634822 8.096050 38 H 8.041468 10.281116 5.828104 3.490210 9.094642 39 H 6.614187 8.660488 4.887815 3.492650 7.475460 40 H 5.154950 7.220333 2.524847 5.646466 6.240570 41 H 4.134187 4.402946 4.941115 10.689950 4.475312 42 H 7.037924 6.035710 8.285588 14.891479 6.976700 43 H 6.662123 5.962762 7.441176 14.660999 6.884696 44 H 3.260861 3.971263 4.038619 10.877776 4.124570 45 H 2.517330 4.194790 2.735370 9.115630 3.752061 46 H 5.641585 6.902104 3.003006 9.652779 6.636843 47 H 6.653958 7.874208 3.486385 10.574994 7.729590 48 H 6.076763 6.861513 4.185441 11.332843 6.940298 11 12 13 14 15 11 C 0.000000 12 C 2.523363 0.000000 13 C 3.343313 1.553586 0.000000 14 C 4.761062 2.549750 1.563955 0.000000 15 C 5.837612 3.921412 2.559946 1.535497 0.000000 16 C 5.441428 2.967576 2.521359 1.506410 2.487574 17 C 7.218517 4.773869 4.810722 3.917152 4.684645 18 C 6.663151 4.354263 4.257298 3.669183 4.360298 19 C 10.320571 8.892733 8.892061 8.910693 9.277863 20 C 7.364733 5.317815 5.262688 4.931837 5.495661 21 C 8.333780 6.337660 6.493238 6.137942 6.787657 22 C 9.203483 7.409629 7.555676 7.334522 7.902954 23 C 9.205777 7.603743 7.590164 7.529054 7.943132 24 C 8.337571 6.779665 6.571973 6.589834 6.879532 25 C 7.374179 5.594034 5.324021 5.230305 5.568480 26 C 3.217936 2.512226 1.526222 2.538047 3.004124 27 C 3.598877 3.566866 2.532851 3.629332 3.682931 28 C 4.232844 4.701721 3.806331 4.779293 4.686420 29 C 4.541044 5.063391 4.350675 5.133841 5.128024 30 C 4.239554 4.382936 3.849012 4.427740 4.661050 31 C 3.582738 3.107836 2.563050 3.125053 3.626668 32 H 3.131149 4.459891 5.201376 6.633848 7.613424 33 H 1.080503 2.856355 3.533857 4.814181 5.835963 34 H 4.357528 2.650533 1.924608 2.493805 3.082591 35 H 4.878139 2.751528 2.166670 1.092228 2.154833 36 H 8.142983 5.731979 5.869757 4.953875 5.684593 37 H 8.572941 6.486259 6.781757 6.303534 7.067619 38 H 10.031711 8.262091 8.512160 8.264149 8.883640 39 H 8.590070 7.243189 6.917002 7.065318 7.216732 40 H 6.840558 5.127941 4.620599 4.608430 4.789499 41 H 3.899636 3.805989 2.724603 3.871230 3.833533 42 H 5.364653 6.107896 5.433514 6.185647 6.096194 43 H 4.897757 5.066033 4.698250 5.102186 5.374272 44 H 2.737974 1.090480 2.190019 2.810300 4.228793 45 H 3.309942 1.090374 2.180577 2.760249 4.196907 46 H 6.016405 4.218718 2.780143 2.168988 1.091969 47 H 6.795658 4.716252 3.511055 2.172041 1.092416 48 H 5.800361 4.242752 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735407 6.614061 5.702773 0.000000 20 C 3.596513 2.537575 1.474736 4.228122 0.000000 21 C 4.717053 3.035004 2.503598 3.719811 1.400103 22 C 5.972994 4.411784 3.775535 2.453635 2.420829 23 C 6.316696 5.203016 4.267148 1.435633 2.792488 24 C 5.538190 4.939119 3.764696 2.454221 2.420797 25 C 4.155486 3.756475 2.486750 3.720701 1.399683 26 C 3.866612 6.243180 5.749880 10.263730 6.751849 27 C 4.882789 7.242288 6.557765 10.505680 7.368161 28 C 6.138539 8.535950 7.911785 11.842147 8.749798 29 C 6.585626 8.990988 8.552687 12.886079 9.541930 30 C 5.873681 8.212568 7.955527 12.698474 9.081170 31 C 4.527070 6.846633 6.598056 11.454781 7.748061 32 H 6.802803 8.005325 7.101892 8.873163 7.178157 33 H 5.698871 7.611659 7.191981 11.227953 8.045577 34 H 2.460201 4.202806 3.182933 7.075779 3.778209 35 H 2.119956 4.266538 4.328864 9.791096 5.699074 36 H 3.490068 1.079748 2.208444 6.611022 2.939617 37 H 4.822925 2.753717 2.729043 4.585018 2.160864 38 H 6.859965 5.077691 4.648960 2.674669 3.403797 39 H 6.179713 5.875575 4.633400 2.675694 3.403840 40 H 3.777650 4.022566 2.686045 4.594348 2.150580 41 H 4.905038 7.145910 6.287212 9.748824 6.910654 42 H 7.650943 10.058865 9.630633 13.905064 10.613969 43 H 6.516825 8.770547 8.654114 13.589170 9.854772 44 H 3.358764 5.097518 4.952796 9.790375 6.060779 45 H 2.576697 3.927784 3.506637 8.031642 4.421962 46 H 2.771951 4.807615 4.203917 8.591809 5.104244 47 H 2.697759 4.501677 4.416734 9.467355 5.611220 48 H 3.440290 5.716855 5.413117 10.250985 6.539239 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407824 1.386157 0.000000 26 C 8.007737 9.045058 9.002080 7.908968 6.706088 27 C 8.682597 9.585825 9.343939 8.138455 7.062321 28 C 10.065810 10.969293 10.704894 9.479416 8.427512 29 C 10.820291 11.823443 11.686065 10.516183 9.382844 30 C 10.294258 11.397793 11.422892 10.347103 9.124372 31 C 8.937405 10.065230 10.150215 9.124858 7.869878 32 H 7.934034 8.366390 8.091701 7.344545 6.857599 33 H 9.044124 10.000952 10.060934 9.174052 8.127603 34 H 5.096718 5.982586 5.822333 4.712967 3.531777 35 H 6.793292 8.061561 8.386362 7.535071 6.162634 36 H 2.942405 4.261602 5.272023 5.280614 4.280614 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243842 9.032163 8.658306 7.400092 6.425751 42 H 11.898383 12.890441 12.725166 11.535703 10.424214 43 H 11.020699 12.176396 12.284980 11.255658 10.000229 44 H 6.998115 8.150605 8.471372 7.718924 6.494555 45 H 5.340403 6.428746 6.725363 6.024581 4.850974 46 H 6.463019 7.449944 7.320322 6.160271 4.928905 47 H 6.816720 7.973819 8.116448 7.143500 5.827419 48 H 7.844768 8.946903 8.939118 7.825566 6.543416 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428751 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384247 32 H 5.569026 5.504497 6.286952 7.056197 7.107693 33 H 3.042087 3.525276 3.900256 3.889597 3.446304 34 H 3.197065 3.608708 4.993197 5.876813 5.635319 35 H 2.757494 4.039226 4.997818 5.054432 4.098318 36 H 7.296721 8.317399 9.605971 10.030517 9.207545 37 H 8.305241 9.120692 10.489339 11.129292 10.478963 38 H 10.016312 10.601829 11.986107 12.810052 12.338682 39 H 8.136842 8.182088 9.470277 10.599982 10.572412 40 H 5.901594 6.143121 7.486727 8.491120 8.323703 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409950 3.868945 3.377690 2.162440 1.083413 44 H 2.749631 3.988855 4.923835 4.982590 4.054676 45 H 3.461236 4.469559 5.690296 6.120797 5.429628 46 H 3.332303 3.678646 4.771952 5.477850 5.250101 47 H 4.010972 4.743621 5.668205 5.992044 5.428099 48 H 2.669215 3.205920 3.957827 4.273110 3.878582 31 32 33 34 35 31 C 0.000000 32 H 6.412139 0.000000 33 H 2.986759 4.162024 0.000000 34 H 4.435334 5.005936 4.923270 0.000000 35 H 2.822687 7.125951 4.725424 3.495772 0.000000 36 H 7.844054 8.817867 8.541744 5.242701 5.211692 37 H 9.100168 8.391432 9.217711 5.627007 6.805721 38 H 10.991596 9.111957 10.833823 7.003223 8.928577 39 H 9.426376 7.393534 9.452141 4.998790 8.072900 40 H 7.127043 6.506758 7.553133 2.756885 5.623711 41 H 3.366901 5.161829 4.103408 3.168200 4.521881 42 H 3.386795 7.816444 4.651709 6.930081 6.061910 43 H 2.135448 7.901045 3.968658 6.556968 4.570899 44 H 2.818306 5.160007 2.703249 3.631390 2.566305 45 H 4.112558 4.600464 3.799751 2.536934 3.068870 46 H 4.259886 7.383620 6.171618 2.653762 3.061275 47 H 4.434642 8.582881 6.759359 3.896678 2.513797 48 H 3.079040 7.835401 5.638517 3.748028 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336598 0.000000 38 H 4.727041 2.458059 0.000000 39 H 6.291078 4.956791 4.302383 0.000000 40 H 4.746658 4.297492 4.956272 2.472722 0.000000 41 H 8.221643 8.793503 10.070471 7.341193 5.461833 42 H 11.094486 12.212380 13.881516 11.578844 9.512838 43 H 9.716350 11.121578 13.085440 11.533472 9.241223 44 H 5.987817 7.000941 8.947030 8.243633 6.076227 45 H 4.833516 5.445012 7.240950 6.599609 4.559975 46 H 5.818578 6.900626 8.477164 6.381463 4.041132 47 H 5.393725 7.007605 8.908073 7.554442 5.156252 48 H 6.714692 8.126294 9.937620 8.086878 5.700806 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471389 5.979412 4.534687 0.000000 45 H 4.538833 7.175901 6.085586 1.772361 0.000000 46 H 3.518026 6.438077 6.084757 4.762073 4.408656 47 H 4.912244 6.911910 6.008886 4.910537 4.851414 48 H 3.563481 5.174680 4.577227 4.425578 4.754901 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321111 0.0729817 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5290186804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4865645996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000001 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 3489 3405. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3061 1661. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 2 cycles NFock= 2 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 0.000000033 0.000001521 0.000000869 2 9 0.000000304 0.000001744 0.000001243 3 9 -0.000001373 -0.000000072 -0.000000391 4 8 -0.000000528 -0.000000156 -0.000000363 5 7 0.000001221 -0.000000459 0.000000316 6 7 0.000001339 -0.000001115 -0.000000167 7 7 0.000001579 -0.000000974 -0.000000017 8 7 -0.000000312 0.000000290 0.000000090 9 7 -0.000000145 -0.000003051 -0.000001807 10 6 0.000001649 -0.000001466 -0.000000309 11 6 0.000001690 -0.000000280 0.000000234 12 6 0.000001152 0.000000394 0.000000465 13 6 0.000000026 0.000000169 0.000000364 14 6 -0.000000469 0.000001107 0.000000528 15 6 -0.000001321 0.000001140 0.000000213 16 6 -0.000000153 0.000000908 0.000000452 17 6 0.000000190 0.000000832 0.000000649 18 6 -0.000000024 0.000000258 0.000000057 19 6 -0.000000350 -0.000002264 -0.000001713 20 6 -0.000000133 -0.000000490 -0.000000302 21 6 0.000000397 -0.000000603 -0.000000195 22 6 0.000000352 -0.000001267 -0.000000694 23 6 -0.000000029 -0.000001872 -0.000001026 24 6 -0.000000596 -0.000001648 -0.000001113 25 6 -0.000000525 -0.000001039 -0.000000707 26 6 -0.000000244 0.000000696 0.000000289 27 6 -0.000000739 0.000000190 -0.000000052 28 6 -0.000000613 0.000000309 -0.000000286 29 6 -0.000000607 0.000000966 0.000000496 30 6 -0.000000183 0.000001465 0.000000731 31 6 0.000000123 0.000001191 0.000000710 32 1 0.000001872 -0.000002045 -0.000000533 33 1 0.000001432 0.000000103 0.000000595 34 1 -0.000000354 -0.000000248 -0.000000281 35 1 -0.000000179 0.000001603 0.000000851 36 1 0.000000278 0.000000988 0.000000689 37 1 0.000000665 -0.000000146 0.000000114 38 1 0.000000621 -0.000001323 -0.000000603 39 1 -0.000000921 -0.000002072 -0.000001536 40 1 -0.000000857 -0.000000897 -0.000000856 41 1 -0.000000857 -0.000000327 -0.000000470 42 1 -0.000000689 0.000001070 0.000000368 43 1 0.000000025 0.000001905 0.000001148 44 1 0.000001131 0.000000833 0.000000807 45 1 0.000000986 0.000000136 0.000000478 46 1 -0.000001691 0.000000827 -0.000000101 47 1 -0.000001643 0.000001704 0.000000454 48 1 -0.000001531 0.000001468 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003051 RMS 0.000000958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000472 RMS 0.000000069 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= 1.37D-10 DEPred=-2.24D-12 R=-6.12D+01 Trust test=-6.12D+01 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00000 0.00240 0.00546 0.00590 0.00739 Eigenvalues --- 0.00995 0.01270 0.01341 0.01652 0.01719 Eigenvalues --- 0.01831 0.01876 0.01939 0.02007 0.02097 Eigenvalues --- 0.02147 0.02173 0.02179 0.02196 0.02209 Eigenvalues --- 0.02221 0.02237 0.02247 0.02259 0.02286 Eigenvalues --- 0.02391 0.02421 0.02541 0.02663 0.02755 Eigenvalues --- 0.03294 0.03609 0.04376 0.04835 0.04879 Eigenvalues --- 0.05125 0.05389 0.05544 0.05674 0.05740 Eigenvalues --- 0.06290 0.06419 0.06778 0.06968 0.07694 Eigenvalues --- 0.08649 0.09290 0.09438 0.10434 0.12121 Eigenvalues --- 0.13269 0.14146 0.15235 0.15321 0.15665 Eigenvalues --- 0.15979 0.15985 0.16004 0.16005 0.16015 Eigenvalues --- 0.16066 0.16103 0.16385 0.18203 0.18964 Eigenvalues --- 0.19279 0.20797 0.21299 0.21546 0.22071 Eigenvalues --- 0.22715 0.23027 0.23404 0.23737 0.23806 Eigenvalues --- 0.24350 0.24652 0.25008 0.25106 0.25274 Eigenvalues --- 0.25738 0.26087 0.26876 0.27322 0.28112 Eigenvalues --- 0.29286 0.30052 0.30506 0.31787 0.32145 Eigenvalues --- 0.33278 0.33902 0.34261 0.34564 0.34711 Eigenvalues --- 0.34740 0.35021 0.35103 0.35397 0.35489 Eigenvalues --- 0.35508 0.35568 0.35623 0.35769 0.35790 Eigenvalues --- 0.35958 0.36071 0.36768 0.37811 0.39917 Eigenvalues --- 0.40130 0.41250 0.42226 0.42857 0.43447 Eigenvalues --- 0.43762 0.44496 0.45876 0.46277 0.46799 Eigenvalues --- 0.47144 0.47756 0.47971 0.48289 0.49288 Eigenvalues --- 0.49736 0.50303 0.51212 0.51945 0.53574 Eigenvalues --- 0.53934 0.55723 0.58287 0.60896 0.63287 Eigenvalues --- 0.69238 0.73481 1.27624 Eigenvalue 1 is 7.89D-08 Eigenvector: D36 D68 D66 D5 D108 1 -0.21339 0.20784 0.20424 0.19823 0.19662 D42 D33 D122 D64 D44 1 -0.18670 -0.18402 -0.16848 0.15831 -0.15324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-2.21092599D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.18318 0.61898 0.04711 0.16235 -0.01161 Iteration 1 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.045778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992420 7.926272 6.674482 2 9 0 -2.012813 10.810205 2.836193 3 9 0 2.405678 9.478098 -0.005483 4 8 0 1.073163 8.394352 4.464426 5 7 0 1.118382 11.165209 5.087058 6 7 0 2.145384 10.901999 5.926415 7 7 0 2.710389 12.537579 4.470286 8 7 0 -0.510281 7.358259 6.485311 9 7 0 3.788281 4.284542 11.982183 10 6 0 3.071111 11.749480 5.517611 11 6 0 1.475776 12.135523 4.227532 12 6 0 -0.105453 10.395139 5.143031 13 6 0 -0.065143 9.168719 4.190194 14 6 0 -1.364589 8.317174 4.369816 15 6 0 -1.370794 7.101474 3.431848 16 6 0 -1.497897 7.857765 5.798257 17 6 0 -2.208671 7.236069 8.038988 18 6 0 -0.890100 7.008179 7.764562 19 6 0 2.997587 4.747227 11.271071 20 6 0 0.110570 6.431329 8.681488 21 6 0 -0.107803 6.401570 10.064136 22 6 0 0.833102 5.847180 10.916914 23 6 0 2.017930 5.319318 10.391284 24 6 0 2.251957 5.351875 9.012391 25 6 0 1.301717 5.905074 8.168325 26 6 0 0.058990 9.653600 2.748377 27 6 0 1.184425 9.329536 1.992910 28 6 0 1.307921 9.805452 0.697712 29 6 0 0.345563 10.605358 0.104149 30 6 0 -0.782872 10.935014 0.846550 31 6 0 -0.904608 10.458182 2.140363 32 1 0 4.038773 11.805486 5.995642 33 1 0 0.814010 12.512966 3.461315 34 1 0 0.913098 7.954414 5.318299 35 1 0 -2.220335 8.953365 4.133337 36 1 0 -2.757000 7.022382 8.944267 37 1 0 -1.011021 6.829446 10.485060 38 1 0 0.658656 5.829531 11.986526 39 1 0 3.171169 4.943547 8.608241 40 1 0 1.476987 5.926929 7.099248 41 1 0 1.959538 8.711326 2.425280 42 1 0 0.477164 10.960372 -0.910685 43 1 0 -1.567714 11.557582 0.433978 44 1 0 -0.945213 11.045642 4.896464 45 1 0 -0.213814 10.059732 6.174861 46 1 0 -0.489608 6.482504 3.612915 47 1 0 -2.265644 6.497501 3.598678 48 1 0 -1.362890 7.423530 2.388153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899915 0.000000 3 F 8.727518 5.419658 0.000000 4 O 4.651065 4.243906 4.788548 0.000000 5 N 5.468941 3.872571 5.517015 2.840310 0.000000 6 N 5.984278 5.181554 6.105953 3.094408 1.352232 7 N 7.657980 5.287979 5.430081 4.454983 2.190501 8 N 2.553320 5.243053 7.424752 2.768530 4.370414 9 N 9.349428 12.644608 13.137305 8.987718 10.100232 10 C 7.260969 5.823961 6.008872 4.044487 2.083243 11 C 6.608338 3.982781 5.083802 3.770222 1.344628 12 C 4.095757 3.021888 5.801201 2.419253 1.447035 13 C 4.035383 2.884652 4.878973 1.403776 2.488185 14 C 2.848530 2.997899 5.891172 2.440807 3.845891 15 C 3.718151 3.810732 5.632524 2.951385 5.044765 16 C 1.733800 4.213771 7.179609 2.945739 4.276670 17 C 1.718290 6.315211 9.541092 4.988942 5.934755 18 C 2.539866 6.324928 8.794103 4.082496 5.337033 19 C 8.192384 11.533039 12.243046 7.958351 9.108453 20 C 3.986411 7.605971 9.487560 4.750121 6.028700 21 C 4.704837 8.678035 10.824964 6.059919 6.997649 22 C 6.079101 9.900955 11.617028 6.941204 7.896204 23 C 6.761245 10.172322 11.204400 6.743594 7.944711 24 C 6.292602 9.280467 9.918237 5.597340 7.105497 25 C 4.975583 7.967312 8.988680 4.468513 6.098921 26 C 5.263941 2.374409 3.622359 2.357769 2.979379 27 C 6.429021 3.622960 2.346722 2.644871 3.598306 28 C 7.599081 4.075525 1.344141 4.029200 4.599045 29 C 7.841487 3.614964 2.350916 4.942668 5.073467 30 C 6.920941 2.342437 3.607688 4.794669 4.652920 31 C 5.597121 1.355071 4.064875 3.684053 3.643541 32 H 8.058958 6.898869 6.640576 4.772348 3.124766 33 H 6.771345 3.358735 4.874682 4.246925 2.133573 34 H 4.134380 4.783028 5.735160 0.973789 3.225650 35 H 2.847535 2.274534 6.229380 3.356969 4.116900 36 H 2.454458 7.225648 10.619878 6.051563 6.860004 37 H 4.432773 8.680737 11.346395 6.560547 7.243729 38 H 6.778237 10.755114 12.655924 7.958147 8.734041 39 H 7.115189 9.726659 9.764445 5.786267 7.437859 40 H 4.914611 7.361979 7.996904 3.632291 5.622907 41 H 6.572209 4.511510 2.587584 2.245942 3.716739 42 H 8.875727 4.501292 2.595321 5.985941 6.035398 43 H 7.359354 2.554862 4.506132 5.764093 5.387042 44 H 4.133143 2.332363 6.141234 3.360035 2.075824 45 H 3.538633 3.866047 6.737707 2.712081 2.044539 46 H 4.209719 4.653219 5.518068 2.611989 5.165893 47 H 3.468453 4.386882 6.610234 3.936394 5.954360 48 H 4.613105 3.477457 4.914555 3.344811 5.238412 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463521 6.423270 0.000000 9 N 9.119330 11.211739 7.625023 0.000000 10 C 1.319968 1.359453 5.748533 9.901027 0.000000 11 C 2.203669 1.320927 5.644842 11.274760 2.087685 12 C 2.436568 3.601611 3.344883 9.963662 3.473486 13 C 3.302295 4.373928 2.956937 9.970916 4.272991 14 C 4.628632 5.867483 2.474809 10.038044 5.724822 15 C 5.747205 6.876456 3.182775 10.375905 6.759059 16 C 4.749451 6.432250 1.302665 8.885524 6.008331 17 C 6.071228 8.064664 2.305076 7.760395 7.389474 18 C 5.268281 7.374960 1.379602 6.862490 6.574185 19 C 8.195903 10.345180 6.482756 1.159721 9.063071 20 C 5.631855 7.859998 2.463300 5.387842 6.859857 21 C 6.515478 8.768351 3.726290 4.831168 7.705616 22 C 7.223459 9.478643 4.871052 3.508521 8.306522 23 C 7.149659 9.361678 5.079936 2.595355 8.136883 24 C 6.351259 8.513239 4.247549 3.509865 7.335793 25 C 5.541407 7.723340 2.868383 4.832663 6.656885 26 C 4.001433 4.279278 4.422367 11.313601 4.597199 27 C 4.343794 4.330993 5.190340 11.489892 4.673246 28 C 5.407688 4.864540 6.541476 12.805152 5.488124 29 C 6.101322 5.328136 7.210780 13.888583 6.167917 30 C 5.863514 5.282286 6.683046 13.752329 6.110266 31 C 4.881969 4.777095 5.351971 12.529903 5.373975 32 H 2.099048 2.151111 6.380556 9.615926 1.080750 33 H 3.231793 2.148227 6.121217 12.213044 3.147343 34 H 3.252167 4.995476 1.934768 8.132773 4.370271 35 H 5.106055 6.105093 3.316689 10.931869 6.142790 36 H 6.942062 8.962491 3.347689 7.717862 8.249503 37 H 6.879667 9.088959 4.065511 5.634821 8.096053 38 H 8.041470 10.281118 5.828104 3.490209 9.094646 39 H 6.614195 8.660503 4.887816 3.492649 7.475475 40 H 5.154960 7.220347 2.524848 5.646466 6.240585 41 H 4.134191 4.402958 4.941118 10.689954 4.475320 42 H 7.037918 6.035703 8.285591 14.891482 6.976692 43 H 6.662113 5.962746 7.441176 14.660997 6.884682 44 H 3.260862 3.971263 4.038613 10.877769 4.124570 45 H 2.517331 4.194790 2.735366 9.115622 3.752060 46 H 5.641578 6.902101 3.003004 9.652773 6.636838 47 H 6.653956 7.874208 3.486381 10.574987 7.729589 48 H 6.076762 6.861514 4.185440 11.332839 6.940297 11 12 13 14 15 11 C 0.000000 12 C 2.523363 0.000000 13 C 3.343314 1.553585 0.000000 14 C 4.761061 2.549749 1.563955 0.000000 15 C 5.837613 3.921411 2.559945 1.535497 0.000000 16 C 5.441427 2.967573 2.521360 1.506410 2.487574 17 C 7.218518 4.773869 4.810725 3.917153 4.684645 18 C 6.663153 4.354262 4.257299 3.669184 4.360296 19 C 10.320575 8.892730 8.892060 8.910692 9.277859 20 C 7.364736 5.317813 5.262690 4.931837 5.495658 21 C 8.333780 6.337656 6.493238 6.137942 6.787655 22 C 9.203484 7.409625 7.555676 7.334522 7.902951 23 C 9.205782 7.603741 7.590165 7.529054 7.943128 24 C 8.337579 6.779664 6.571974 6.589834 6.879527 25 C 7.374188 5.594034 5.324023 5.230305 5.568475 26 C 3.217938 2.512228 1.526222 2.538046 3.004124 27 C 3.598887 3.566869 2.532852 3.629330 3.682926 28 C 4.232852 4.701724 3.806331 4.779291 4.686417 29 C 4.541043 5.063392 4.350675 5.133841 5.128027 30 C 4.239546 4.382934 3.849011 4.427740 4.661056 31 C 3.582733 3.107835 2.563050 3.125054 3.626672 32 H 3.131149 4.459891 5.201375 6.633849 7.613421 33 H 1.080503 2.856356 3.533859 4.814181 5.835964 34 H 4.357528 2.650529 1.924608 2.493807 3.082591 35 H 4.878139 2.751530 2.166671 1.092228 2.154833 36 H 8.142984 5.731979 5.869759 4.953877 5.684592 37 H 8.572938 6.486254 6.781757 6.303535 7.067619 38 H 10.031710 8.262086 8.512160 8.264149 8.883638 39 H 8.590081 7.243189 6.917004 7.065317 7.216726 40 H 6.840570 5.127943 4.620602 4.608430 4.789492 41 H 3.899649 3.805993 2.724603 3.871227 3.833525 42 H 5.364650 6.107896 5.433514 6.185648 6.096198 43 H 4.897744 5.066030 4.698249 5.102188 5.374281 44 H 2.737974 1.090480 2.190018 2.810297 4.228791 45 H 3.309941 1.090373 2.180576 2.760250 4.196906 46 H 6.016404 4.218713 2.780139 2.168988 1.091970 47 H 6.795659 4.716252 3.511055 2.172042 1.092416 48 H 5.800364 4.242754 2.824391 2.173843 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735407 6.614062 5.702773 0.000000 20 C 3.596513 2.537576 1.474737 4.228121 0.000000 21 C 4.717053 3.035006 2.503598 3.719811 1.400103 22 C 5.972994 4.411785 3.775535 2.453635 2.420829 23 C 6.316696 5.203017 4.267148 1.435633 2.792488 24 C 5.538190 4.939120 3.764697 2.454221 2.420797 25 C 4.155486 3.756475 2.486750 3.720701 1.399683 26 C 3.866612 6.243181 5.749881 10.263731 6.751851 27 C 4.882789 7.242290 6.557768 10.505684 7.368164 28 C 6.138539 8.535952 7.911788 11.842151 8.749802 29 C 6.585627 8.990990 8.552689 12.886081 9.541933 30 C 5.873681 8.212568 7.955528 12.698473 9.081171 31 C 4.527069 6.846633 6.598057 11.454780 7.748061 32 H 6.802807 8.005335 7.101902 8.873175 7.178169 33 H 5.698869 7.611658 7.191982 11.227956 8.045579 34 H 2.460203 4.202811 3.182937 7.075779 3.778211 35 H 2.119956 4.266539 4.328864 9.791096 5.699075 36 H 3.490069 1.079748 2.208443 6.611023 2.939618 37 H 4.822926 2.753720 2.729043 4.585018 2.160865 38 H 6.859966 5.077693 4.648961 2.674669 3.403797 39 H 6.179713 5.875575 4.633401 2.675694 3.403840 40 H 3.777650 4.022566 2.686046 4.594348 2.150581 41 H 4.905039 7.145913 6.287216 9.748829 6.910659 42 H 7.650944 10.058866 9.630636 13.905067 10.613972 43 H 6.516825 8.770546 8.654114 13.589169 9.854772 44 H 3.358757 5.097512 4.952790 9.790369 6.060772 45 H 2.576696 3.927786 3.506635 8.031635 4.421958 46 H 2.771950 4.807615 4.203915 8.591803 5.104240 47 H 2.697758 4.501676 4.416730 9.467348 5.611214 48 H 3.440290 5.716855 5.413116 10.250981 6.539237 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413992 2.788852 2.407824 1.386157 0.000000 26 C 8.007737 9.045058 9.002081 7.908971 6.706091 27 C 8.682599 9.585827 9.343942 8.138460 7.062326 28 C 10.065813 10.969296 10.704898 9.479422 8.427517 29 C 10.820292 11.823445 11.686068 10.516188 9.382848 30 C 10.294257 11.397792 11.422893 10.347106 9.124374 31 C 8.937404 10.065229 10.150214 9.124859 7.869879 32 H 7.934043 8.366400 8.091715 7.344562 6.857615 33 H 9.044122 10.000951 10.060937 9.174060 8.127610 34 H 5.096719 5.982586 5.822333 4.712969 3.531780 35 H 6.793293 8.061562 8.386363 7.535071 6.162634 36 H 2.942407 4.261603 5.272024 5.280614 4.280613 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083984 2.147769 40 H 3.395204 3.872406 3.391063 2.142751 1.083570 41 H 8.243846 9.032168 8.658311 7.400099 6.425757 42 H 11.898385 12.890443 12.725170 11.535708 10.424219 43 H 11.020696 12.176393 12.284979 11.255659 10.000230 44 H 6.998106 8.150597 8.471366 7.718921 6.494552 45 H 5.340398 6.428739 6.725357 6.024577 4.850971 46 H 6.463017 7.449940 7.320316 6.160263 4.928898 47 H 6.816717 7.973815 8.116440 7.143491 5.827410 48 H 7.844767 8.946901 8.939114 7.825561 6.543412 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428751 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394832 2.379001 2.720768 2.393900 1.384247 32 H 5.569023 5.504498 6.286951 7.056189 7.107681 33 H 3.042090 3.525287 3.900267 3.889598 3.446297 34 H 3.197066 3.608710 4.993200 5.876816 5.635320 35 H 2.757493 4.039223 4.997815 5.054431 4.098317 36 H 7.296723 8.317401 9.605973 10.030518 9.207545 37 H 8.305241 9.120693 10.489341 11.129292 10.478961 38 H 10.016312 10.601832 11.986109 12.810052 12.338680 39 H 8.136846 8.182094 9.470284 10.599988 10.572415 40 H 5.901599 6.143127 7.486734 8.491127 8.323707 41 H 2.145776 1.081632 2.146207 3.402929 3.867556 42 H 3.907845 3.404513 2.147309 1.083162 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749634 3.988860 4.923840 4.982593 4.054676 45 H 3.461237 4.469561 5.690298 6.120797 5.429627 46 H 3.332302 3.678640 4.771949 5.477853 5.250107 47 H 4.010972 4.743616 5.668202 5.992047 5.428107 48 H 2.669216 3.205915 3.957824 4.273116 3.878592 31 32 33 34 35 31 C 0.000000 32 H 6.412131 0.000000 33 H 2.986754 4.162023 0.000000 34 H 4.435334 5.005936 4.923272 0.000000 35 H 2.822686 7.125953 4.725423 3.495774 0.000000 36 H 7.844054 8.817879 8.541744 5.242704 5.211693 37 H 9.100166 8.391440 9.217707 5.627007 6.805722 38 H 10.991594 9.111966 10.833820 7.003223 8.928578 39 H 9.426379 7.393552 9.452151 4.998792 8.072900 40 H 7.127047 6.506775 7.553143 2.756890 5.623711 41 H 3.366901 5.161834 4.103422 3.168203 4.521878 42 H 3.386795 7.816433 4.651709 6.930083 6.061908 43 H 2.135448 7.901029 3.968644 6.556969 4.570899 44 H 2.818307 5.160007 2.703250 3.631385 2.566304 45 H 4.112559 4.600464 3.799751 2.536926 3.068875 46 H 4.259889 7.383614 6.171619 2.653759 3.061276 47 H 4.434648 8.582879 6.759361 3.896677 2.513799 48 H 3.079048 7.835399 5.638522 3.748028 2.474121 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.727044 2.458059 0.000000 39 H 6.291077 4.956791 4.302383 0.000000 40 H 4.746657 4.297493 4.956273 2.472722 0.000000 41 H 8.221646 8.793506 10.070475 7.341200 5.461840 42 H 11.094487 12.212381 13.881517 11.578851 9.512845 43 H 9.716350 11.121574 13.085437 11.533475 9.241227 44 H 5.987812 7.000931 8.947021 8.243631 6.076226 45 H 4.833518 5.445007 7.240943 6.599606 4.559973 46 H 5.818578 6.900625 8.477160 6.381455 4.041123 47 H 5.393723 7.007605 8.908070 7.554431 5.156242 48 H 6.714692 8.126294 9.937618 8.086873 5.700801 41 42 43 44 45 41 H 0.000000 42 H 4.287692 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471394 5.979415 4.534685 0.000000 45 H 4.538835 7.175901 6.085584 1.772361 0.000000 46 H 3.518017 6.438082 6.084765 4.762069 4.408650 47 H 4.912235 6.911915 6.008898 4.910537 4.851414 48 H 3.563471 5.174687 4.577241 4.425582 4.754903 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774315 1.771402 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321112 0.0729816 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5288275311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4863734550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000005 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 2031 1027. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2845 2396. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000000073 0.000001657 0.000000848 2 9 0.000000065 0.000001642 0.000001280 3 9 -0.000001293 0.000000035 -0.000000293 4 8 -0.000000383 0.000000149 -0.000000631 5 7 0.000000498 -0.000000051 0.000000179 6 7 0.000001144 -0.000000826 -0.000000345 7 7 0.000001634 -0.000001023 0.000000234 8 7 -0.000000112 0.000000402 0.000000209 9 7 0.000000064 -0.000003229 -0.000001672 10 6 0.000002367 -0.000001436 -0.000000365 11 6 0.000001706 -0.000000796 0.000000084 12 6 0.000001646 0.000000424 0.000000289 13 6 -0.000000171 -0.000000203 0.000000580 14 6 -0.000000705 0.000001082 0.000000546 15 6 -0.000001073 0.000000653 0.000000283 16 6 -0.000000281 0.000000563 0.000000599 17 6 0.000000504 0.000000832 0.000000288 18 6 0.000000241 0.000000164 -0.000000026 19 6 -0.000000442 -0.000002164 -0.000001656 20 6 -0.000000219 -0.000000491 -0.000000380 21 6 0.000000487 -0.000000738 -0.000000437 22 6 0.000000351 -0.000001349 -0.000000499 23 6 -0.000000131 -0.000001782 -0.000001077 24 6 -0.000000452 -0.000001591 -0.000001347 25 6 -0.000000685 -0.000000853 -0.000000517 26 6 -0.000000084 0.000000521 0.000000529 27 6 -0.000000593 0.000000353 -0.000000212 28 6 -0.000000808 0.000000375 -0.000000333 29 6 -0.000000516 0.000000727 0.000000814 30 6 -0.000000190 0.000001504 0.000000109 31 6 0.000000103 0.000001591 0.000001131 32 1 0.000001876 -0.000002079 -0.000000413 33 1 0.000001295 0.000000050 0.000000712 34 1 -0.000000446 -0.000000417 -0.000000224 35 1 -0.000000066 0.000001630 0.000000803 36 1 0.000000118 0.000001028 0.000000843 37 1 0.000000566 -0.000000106 0.000000100 38 1 0.000000604 -0.000001328 -0.000000700 39 1 -0.000001017 -0.000002043 -0.000001498 40 1 -0.000000905 -0.000000887 -0.000000861 41 1 -0.000000814 -0.000000414 -0.000000453 42 1 -0.000000682 0.000001036 0.000000323 43 1 0.000000016 0.000001830 0.000001158 44 1 0.000001128 0.000001070 0.000000818 45 1 0.000000912 0.000000088 0.000000523 46 1 -0.000001945 0.000000962 -0.000000133 47 1 -0.000001680 0.000001769 0.000000507 48 1 -0.000001559 0.000001672 0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003229 RMS 0.000000977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000454 RMS 0.000000125 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= -9.00D-11 DEPred=-4.05D-12 R= 2.23D+01 Trust test= 2.23D+01 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00241 0.00597 0.00710 0.00852 Eigenvalues --- 0.01141 0.01402 0.01424 0.01625 0.01688 Eigenvalues --- 0.01827 0.01924 0.01940 0.02076 0.02090 Eigenvalues --- 0.02101 0.02148 0.02180 0.02185 0.02208 Eigenvalues --- 0.02222 0.02240 0.02244 0.02259 0.02267 Eigenvalues --- 0.02351 0.02401 0.02489 0.02704 0.02906 Eigenvalues --- 0.03413 0.03795 0.04244 0.04412 0.04928 Eigenvalues --- 0.04989 0.05466 0.05516 0.05679 0.05883 Eigenvalues --- 0.06088 0.06406 0.06974 0.07272 0.08436 Eigenvalues --- 0.08836 0.09208 0.09311 0.10608 0.11869 Eigenvalues --- 0.13900 0.14225 0.15103 0.15256 0.15845 Eigenvalues --- 0.15983 0.15984 0.16000 0.16005 0.16028 Eigenvalues --- 0.16077 0.16136 0.16275 0.18058 0.19553 Eigenvalues --- 0.19625 0.20592 0.21322 0.21585 0.22385 Eigenvalues --- 0.22622 0.23000 0.23401 0.23739 0.24094 Eigenvalues --- 0.24627 0.24765 0.24968 0.25237 0.25513 Eigenvalues --- 0.25647 0.26058 0.27188 0.27611 0.28598 Eigenvalues --- 0.29400 0.29933 0.30572 0.31003 0.33061 Eigenvalues --- 0.33310 0.34199 0.34493 0.34606 0.34715 Eigenvalues --- 0.34907 0.35216 0.35319 0.35443 0.35487 Eigenvalues --- 0.35494 0.35553 0.35583 0.35714 0.35789 Eigenvalues --- 0.35953 0.36445 0.37539 0.38107 0.38626 Eigenvalues --- 0.39262 0.41684 0.42348 0.42755 0.42927 Eigenvalues --- 0.43840 0.44750 0.45223 0.45986 0.46598 Eigenvalues --- 0.47101 0.47736 0.47994 0.48481 0.48700 Eigenvalues --- 0.49191 0.50661 0.51221 0.52812 0.53638 Eigenvalues --- 0.54337 0.55834 0.58763 0.61631 0.65115 Eigenvalues --- 0.68845 0.71975 1.28337 Eigenvalue 1 is 4.11D-08 Eigenvector: D31 D67 D34 D65 D63 1 0.23807 0.22731 0.21383 0.20912 0.19898 D32 D30 D50 D68 D35 1 0.19599 0.19464 0.18335 0.18329 0.17175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-9.24662682D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.07512 0.17806 0.69655 0.02227 0.02800 Iteration 1 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86213 0.00000 0.00000 0.00000 0.00000 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95459 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023 A44 2.24674 0.00000 0.00000 0.00000 0.00000 2.24674 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11863 0.00000 0.00000 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3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D71 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02662 0.00000 0.00000 0.00000 0.00000 -0.02662 D73 2.83223 0.00000 0.00000 0.00000 0.00000 2.83223 D74 -0.30744 0.00000 0.00000 0.00000 0.00000 -0.30744 D75 -0.32087 0.00000 0.00000 0.00000 0.00000 -0.32087 D76 2.82264 0.00000 0.00000 0.00000 0.00000 2.82264 D77 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D78 -0.02870 0.00000 0.00000 0.00000 0.00000 -0.02870 D79 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D80 3.11099 0.00000 0.00000 0.00000 0.00000 3.11099 D81 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D82 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D83 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D84 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14105 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00442 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10910 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.542906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992420 7.926271 6.674484 2 9 0 -2.012814 10.810203 2.836190 3 9 0 2.405683 9.478095 -0.005477 4 8 0 1.073162 8.394352 4.464428 5 7 0 1.118380 11.165212 5.087059 6 7 0 2.145380 10.902007 5.926419 7 7 0 2.710388 12.537580 4.470284 8 7 0 -0.510279 7.358261 6.485311 9 7 0 3.788281 4.284534 11.982179 10 6 0 3.071109 11.749485 5.517614 11 6 0 1.475776 12.135522 4.227529 12 6 0 -0.105453 10.395141 5.143030 13 6 0 -0.065143 9.168719 4.190196 14 6 0 -1.364591 8.317177 4.369818 15 6 0 -1.370802 7.101478 3.431846 16 6 0 -1.497897 7.857764 5.798258 17 6 0 -2.208669 7.236068 8.038989 18 6 0 -0.890097 7.008179 7.764562 19 6 0 2.997588 4.747223 11.271069 20 6 0 0.110572 6.431330 8.681488 21 6 0 -0.107802 6.401568 10.064136 22 6 0 0.833103 5.847177 10.916913 23 6 0 2.017932 5.319317 10.391282 24 6 0 2.251960 5.351877 9.012390 25 6 0 1.301720 5.905077 8.168325 26 6 0 0.058992 9.653599 2.748379 27 6 0 1.184428 9.329534 1.992914 28 6 0 1.307925 9.805449 0.697716 29 6 0 0.345566 10.605352 0.104150 30 6 0 -0.782870 10.935008 0.846548 31 6 0 -0.904606 10.458181 2.140363 32 1 0 4.038768 11.805494 5.995649 33 1 0 0.814010 12.512963 3.461311 34 1 0 0.913095 7.954410 5.318299 35 1 0 -2.220334 8.953371 4.133341 36 1 0 -2.756998 7.022381 8.944268 37 1 0 -1.011020 6.829443 10.485059 38 1 0 0.658656 5.829525 11.986524 39 1 0 3.171173 4.943551 8.608239 40 1 0 1.476990 5.926934 7.099247 41 1 0 1.959539 8.711323 2.425285 42 1 0 0.477168 10.960362 -0.910685 43 1 0 -1.567713 11.557574 0.433973 44 1 0 -0.945213 11.045645 4.896460 45 1 0 -0.213818 10.059737 6.174861 46 1 0 -0.489618 6.482505 3.612910 47 1 0 -2.265654 6.497509 3.598676 48 1 0 -1.362898 7.423539 2.388152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899917 0.000000 3 F 8.727517 5.419659 0.000000 4 O 4.651064 4.243906 4.788545 0.000000 5 N 5.468943 3.872572 5.517013 2.840314 0.000000 6 N 5.984279 5.181555 6.105954 3.094415 1.352232 7 N 7.657982 5.287980 5.430077 4.454985 2.190501 8 N 2.553320 5.243052 7.424747 2.768526 4.370414 9 N 9.349427 12.644610 13.137296 8.987717 10.100237 10 C 7.260971 5.823964 6.008872 4.044492 2.083244 11 C 6.608340 3.982782 5.083797 3.770222 1.344628 12 C 4.095760 3.021889 5.801199 2.419254 1.447035 13 C 4.035383 2.884653 4.878972 1.403775 2.488187 14 C 2.848529 2.997897 5.891172 2.440808 3.845892 15 C 3.718149 3.810724 5.632524 2.951390 5.044768 16 C 1.733800 4.213772 7.179607 2.945738 4.276672 17 C 1.718290 6.315213 9.541088 4.988940 5.934755 18 C 2.539867 6.324929 8.794098 4.082492 5.337034 19 C 8.192383 11.533040 12.243038 7.958349 9.108457 20 C 3.986411 7.605971 9.487554 4.750118 6.028701 21 C 4.704836 8.678037 10.824959 6.059917 6.997652 22 C 6.079101 9.900957 11.617022 6.941203 7.896207 23 C 6.761244 10.172323 11.204392 6.743592 7.944714 24 C 6.292601 9.280466 9.918227 5.597336 7.105497 25 C 4.975583 7.967311 8.988672 4.468509 6.098921 26 C 5.263941 2.374410 3.622359 2.357768 2.979379 27 C 6.429020 3.622961 2.346722 2.644869 3.598306 28 C 7.599081 4.075526 1.344141 4.029197 4.599045 29 C 7.841487 3.614965 2.350916 4.942666 5.073467 30 C 6.920943 2.342438 3.607688 4.794669 4.652921 31 C 5.597123 1.355072 4.064876 3.684052 3.643540 32 H 8.058958 6.898872 6.640578 4.772353 3.124767 33 H 6.771346 3.358735 4.874677 4.246924 2.133571 34 H 4.134378 4.783028 5.735157 0.973789 3.225657 35 H 2.847535 2.274531 6.229381 3.356968 4.116896 36 H 2.454457 7.225649 10.619875 6.051561 6.860005 37 H 4.432772 8.680739 11.346391 6.560545 7.243732 38 H 6.778236 10.755116 12.655919 7.958146 8.734045 39 H 7.115188 9.726657 9.764434 5.786264 7.437859 40 H 4.914611 7.361976 7.996895 3.632286 5.622905 41 H 6.572206 4.511510 2.587583 2.245939 3.716740 42 H 8.875728 4.501293 2.595320 5.985938 6.035400 43 H 7.359356 2.554863 4.506132 5.764092 5.387044 44 H 4.133149 2.332363 6.141230 3.360036 2.075822 45 H 3.538634 3.866046 6.737706 2.712085 2.044539 46 H 4.209716 4.653213 5.518067 2.611996 5.165900 47 H 3.468449 4.386871 6.610235 3.936398 5.954362 48 H 4.613103 3.477444 4.914557 3.344815 5.238412 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463522 6.423269 0.000000 9 N 9.119337 11.211743 7.625023 0.000000 10 C 1.319968 1.359453 5.748533 9.901032 0.000000 11 C 2.203669 1.320927 5.644841 11.274764 2.087685 12 C 2.436567 3.601610 3.344884 9.963666 3.473486 13 C 3.302298 4.373929 2.956934 9.970915 4.272993 14 C 4.628634 5.867483 2.474809 10.038044 5.724824 15 C 5.747212 6.876458 3.182779 10.375910 6.759065 16 C 4.749454 6.432252 1.302665 8.885524 6.008334 17 C 6.071228 8.064664 2.305075 7.760394 7.389474 18 C 5.268281 7.374960 1.379602 6.862490 6.574186 19 C 8.195908 10.345183 6.482756 1.159722 9.063075 20 C 5.631856 7.859998 2.463300 5.387842 6.859858 21 C 6.515480 8.768353 3.726290 4.831168 7.705619 22 C 7.223463 9.478646 4.871052 3.508522 8.306525 23 C 7.149663 9.361679 5.079936 2.595355 8.136885 24 C 6.351261 8.513237 4.247549 3.509865 7.335792 25 C 5.541408 7.723337 2.868383 4.832663 6.656884 26 C 4.001434 4.279277 4.422365 11.313599 4.597200 27 C 4.343796 4.330991 5.190336 11.489887 4.673247 28 C 5.407690 4.864537 6.541472 12.805147 5.488125 29 C 6.101324 5.328135 7.210776 13.888578 6.167919 30 C 5.863517 5.282287 6.683044 13.752328 6.110269 31 C 4.881969 4.777094 5.351970 12.529903 5.373975 32 H 2.099048 2.151112 6.380556 9.615931 1.080750 33 H 3.231792 2.148228 6.121215 12.213047 3.147344 34 H 3.252178 4.995482 1.934763 8.132773 4.370280 35 H 5.106052 6.105089 3.316689 10.931869 6.142787 36 H 6.942062 8.962492 3.347690 7.717862 8.249503 37 H 6.879669 9.088962 4.065511 5.634823 8.096055 38 H 8.041474 10.281122 5.828104 3.490210 9.094650 39 H 6.614197 8.660501 4.887815 3.492649 7.475475 40 H 5.154961 7.220343 2.524847 5.646465 6.240583 41 H 4.134195 4.402958 4.941113 10.689948 4.475323 42 H 7.037921 6.035704 8.285587 14.891477 6.976695 43 H 6.662116 5.962749 7.441175 14.660997 6.884686 44 H 3.260860 3.971261 4.038615 10.877775 4.124568 45 H 2.517331 4.194791 2.735369 9.115630 3.752062 46 H 5.641590 6.902107 3.003009 9.652780 6.636849 47 H 6.653962 7.874209 3.486387 10.574994 7.729594 48 H 6.076766 6.861513 4.185443 11.332844 6.940300 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343314 1.553586 0.000000 14 C 4.761060 2.549749 1.563954 0.000000 15 C 5.837612 3.921412 2.559946 1.535497 0.000000 16 C 5.441428 2.967576 2.521359 1.506410 2.487575 17 C 7.218519 4.773870 4.810723 3.917152 4.684645 18 C 6.663153 4.354263 4.257297 3.669183 4.360299 19 C 10.320578 8.892733 8.892059 8.910692 9.277864 20 C 7.364736 5.317814 5.262687 4.931837 5.495662 21 C 8.333783 6.337659 6.493236 6.137942 6.787659 22 C 9.203487 7.409628 7.555674 7.334522 7.902955 23 C 9.205783 7.603743 7.590163 7.529054 7.943133 24 C 8.337577 6.779665 6.571971 6.589834 6.879533 25 C 7.374185 5.594034 5.324019 5.230305 5.568481 26 C 3.217935 2.512226 1.526222 2.538046 3.004123 27 C 3.598883 3.566867 2.532851 3.629330 3.682927 28 C 4.232847 4.701722 3.806331 4.779291 4.686416 29 C 4.541041 5.063391 4.350675 5.133840 5.128022 30 C 4.239546 4.382934 3.849012 4.427739 4.661049 31 C 3.582730 3.107834 2.563050 3.125053 3.626668 32 H 3.131149 4.459891 5.201378 6.633851 7.613429 33 H 1.080503 2.856354 3.533858 4.814178 5.835960 34 H 4.357532 2.650533 1.924607 2.493806 3.082593 35 H 4.878134 2.751526 2.166669 1.092228 2.154833 36 H 8.142986 5.731981 5.869757 4.953876 5.684592 37 H 8.572941 6.486257 6.781755 6.303534 7.067621 38 H 10.031715 8.262090 8.512159 8.264149 8.883642 39 H 8.590078 7.243189 6.917000 7.065318 7.216733 40 H 6.840565 5.127942 4.620598 4.608430 4.789499 41 H 3.899647 3.805992 2.724602 3.871227 3.833528 42 H 5.364650 6.107896 5.433514 6.185646 6.096191 43 H 4.897746 5.066031 4.698250 5.102186 5.374272 44 H 2.737972 1.090480 2.190019 2.810297 4.228790 45 H 3.309942 1.090374 2.180577 2.760250 4.196908 46 H 6.016406 4.218717 2.780141 2.168988 1.091969 47 H 6.795657 4.716252 3.511055 2.172042 1.092416 48 H 5.800359 4.242752 2.824391 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735407 6.614061 5.702772 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717053 3.035005 2.503598 3.719811 1.400103 22 C 5.972994 4.411784 3.775535 2.453635 2.420829 23 C 6.316696 5.203016 4.267148 1.435633 2.792488 24 C 5.538190 4.939119 3.764696 2.454220 2.420797 25 C 4.155486 3.756474 2.486749 3.720701 1.399683 26 C 3.866612 6.243180 5.749879 10.263728 6.751849 27 C 4.882788 7.242288 6.557764 10.505679 7.368160 28 C 6.138537 8.535950 7.911784 11.842145 8.749797 29 C 6.585626 8.990988 8.552686 12.886077 9.541929 30 C 5.873681 8.212568 7.955527 12.698472 9.081170 31 C 4.527070 6.846633 6.598056 11.454779 7.748060 32 H 6.802809 8.005334 7.101901 8.873178 7.178168 33 H 5.698869 7.611658 7.191981 11.227958 8.045578 34 H 2.460200 4.202806 3.182933 7.075778 3.778208 35 H 2.119957 4.266538 4.328864 9.791095 5.699074 36 H 3.490068 1.079748 2.208444 6.611022 2.939617 37 H 4.822925 2.753719 2.729043 4.585018 2.160864 38 H 6.859965 5.077692 4.648960 2.674669 3.403797 39 H 6.179713 5.875574 4.633400 2.675694 3.403840 40 H 3.777649 4.022564 2.686045 4.594348 2.150581 41 H 4.905036 7.145909 6.287210 9.748822 6.910653 42 H 7.650942 10.058865 9.630632 13.905062 10.613967 43 H 6.516825 8.770547 8.654114 13.589168 9.854771 44 H 3.358762 5.097517 4.952794 9.790374 6.060777 45 H 2.576698 3.927787 3.506638 8.031641 4.421961 46 H 2.771951 4.807615 4.203919 8.591810 5.104246 47 H 2.697759 4.501677 4.416735 9.467356 5.611221 48 H 3.440290 5.716855 5.413118 10.250986 6.539240 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007735 9.045057 9.002078 7.908967 6.706087 27 C 8.682596 9.585823 9.343937 8.138453 7.062320 28 C 10.065809 10.969292 10.704892 9.479415 8.427510 29 C 10.820290 11.823442 11.686063 10.516182 9.382842 30 C 10.294257 11.397792 11.422891 10.347102 9.124371 31 C 8.937404 10.065229 10.150213 9.124857 7.869877 32 H 7.934044 8.366402 8.091716 7.344561 6.857614 33 H 9.044124 10.000953 10.060938 9.174057 8.127607 34 H 5.096717 5.982584 5.822331 4.712966 3.531776 35 H 6.793292 8.061561 8.386362 7.535070 6.162634 36 H 2.942406 4.261603 5.272023 5.280614 4.280613 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391063 2.142751 1.083570 41 H 8.243841 9.032162 8.658304 7.400091 6.425749 42 H 11.898382 12.890440 12.725164 11.535701 10.424213 43 H 11.020697 12.176394 12.284978 11.255656 10.000228 44 H 6.998112 8.150603 8.471371 7.718923 6.494554 45 H 5.340402 6.428745 6.725362 6.024581 4.850974 46 H 6.463021 7.449946 7.320324 6.160272 4.928906 47 H 6.816722 7.973821 8.116449 7.143501 5.827420 48 H 7.844770 8.946905 8.939119 7.825568 6.543418 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384248 32 H 5.569025 5.504501 6.286954 7.056193 7.107685 33 H 3.042086 3.525283 3.900262 3.889596 3.446296 34 H 3.197065 3.608708 4.993197 5.876813 5.635319 35 H 2.757493 4.039224 4.997816 5.054431 4.098317 36 H 7.296721 8.317398 9.605971 10.030517 9.207546 37 H 8.305240 9.120690 10.489338 11.129290 10.478961 38 H 10.016310 10.601828 11.986105 12.810050 12.338681 39 H 8.136841 8.182086 9.470276 10.599980 10.572411 40 H 5.901593 6.143120 7.486726 8.491119 8.323703 41 H 2.145776 1.081632 2.146208 3.402928 3.867556 42 H 3.907845 3.404512 2.147308 1.083162 2.162454 43 H 3.409950 3.868945 3.377690 2.162440 1.083413 44 H 2.749631 3.988857 4.923837 4.982591 4.054675 45 H 3.461236 4.469561 5.690298 6.120796 5.429627 46 H 3.332301 3.678641 4.771947 5.477847 5.250100 47 H 4.010971 4.743618 5.668201 5.992042 5.428099 48 H 2.669214 3.205917 3.957823 4.273108 3.878582 31 32 33 34 35 31 C 0.000000 32 H 6.412132 0.000000 33 H 2.986750 4.162025 0.000000 34 H 4.435334 5.005945 4.923273 0.000000 35 H 2.822686 7.125950 4.725417 3.495772 0.000000 36 H 7.844055 8.817877 8.541744 5.242701 5.211693 37 H 9.100166 8.391440 9.217710 5.627005 6.805721 38 H 10.991595 9.111967 10.833824 7.003222 8.928577 39 H 9.426375 7.393552 9.452147 4.998790 8.072900 40 H 7.127043 6.506774 7.553138 2.756885 5.623711 41 H 3.366901 5.161840 4.103419 3.168200 4.521878 42 H 3.386795 7.816438 4.651708 6.930081 6.061909 43 H 2.135448 7.901034 3.968646 6.556968 4.570898 44 H 2.818304 5.160005 2.703246 3.631389 2.566300 45 H 4.112557 4.600465 3.799750 2.536934 3.068869 46 H 4.259885 7.383627 6.171617 2.653764 3.061275 47 H 4.434643 8.582886 6.759356 3.896679 2.513798 48 H 3.079040 7.835405 5.638514 3.748030 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.727042 2.458059 0.000000 39 H 6.291077 4.956791 4.302383 0.000000 40 H 4.746657 4.297492 4.956272 2.472722 0.000000 41 H 8.221641 8.793501 10.070470 7.341191 5.461831 42 H 11.094486 12.212379 13.881514 11.578843 9.512836 43 H 9.716351 11.121576 13.085439 11.533471 9.241223 44 H 5.987818 7.000938 8.947028 8.243632 6.076227 45 H 4.833519 5.445010 7.240948 6.599610 4.559976 46 H 5.818578 6.900628 8.477166 6.381464 4.041133 47 H 5.393724 7.007607 8.908075 7.554442 5.156252 48 H 6.714692 8.126295 9.937621 8.086880 5.700808 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471392 5.979413 4.534685 0.000000 45 H 4.538835 7.175901 6.085585 1.772360 0.000000 46 H 3.518019 6.438074 6.084756 4.762070 4.408657 47 H 4.912238 6.911908 6.008887 4.910534 4.851415 48 H 3.563476 5.174678 4.577227 4.425576 4.754902 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321110 0.0729817 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5289133284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4864592465 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000005 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3274 3011. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3125 1506. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 2 cycles NFock= 2 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 0.000000050 0.000001543 0.000000903 2 9 0.000000411 0.000001786 0.000001132 3 9 -0.000001240 -0.000000065 -0.000000457 4 8 -0.000000449 -0.000000119 -0.000000141 5 7 0.000001396 -0.000000296 0.000000235 6 7 0.000001328 -0.000001203 -0.000000314 7 7 0.000001708 -0.000000867 0.000000080 8 7 -0.000000353 0.000000172 0.000000130 9 7 -0.000000197 -0.000002902 -0.000001833 10 6 0.000001790 -0.000001534 -0.000000291 11 6 0.000001467 -0.000000470 0.000000384 12 6 0.000000791 0.000000328 0.000000483 13 6 0.000000007 0.000000592 0.000000111 14 6 -0.000000572 0.000001005 0.000000507 15 6 -0.000001304 0.000001351 0.000000320 16 6 -0.000000187 0.000000940 0.000000433 17 6 0.000000098 0.000000839 0.000000607 18 6 0.000000057 0.000000275 -0.000000021 19 6 -0.000000028 -0.000002584 -0.000001410 20 6 -0.000000045 -0.000000494 -0.000000262 21 6 0.000000321 -0.000000558 -0.000000395 22 6 0.000000311 -0.000001226 -0.000000621 23 6 -0.000000225 -0.000001744 -0.000001158 24 6 -0.000000553 -0.000001691 -0.000001202 25 6 -0.000000696 -0.000000952 -0.000000768 26 6 -0.000000350 0.000000587 0.000000309 27 6 -0.000000678 0.000000227 -0.000000108 28 6 -0.000000776 0.000000322 -0.000000104 29 6 -0.000000580 0.000000963 0.000000369 30 6 -0.000000171 0.000001428 0.000000813 31 6 -0.000000028 0.000001127 0.000000713 32 1 0.000001924 -0.000002057 -0.000000603 33 1 0.000001485 0.000000100 0.000000571 34 1 -0.000000292 -0.000000306 -0.000000283 35 1 -0.000000175 0.000001516 0.000000889 36 1 0.000000297 0.000000983 0.000000693 37 1 0.000000692 -0.000000197 0.000000110 38 1 0.000000655 -0.000001343 -0.000000567 39 1 -0.000000886 -0.000002067 -0.000001514 40 1 -0.000000862 -0.000000896 -0.000000814 41 1 -0.000000820 -0.000000293 -0.000000476 42 1 -0.000000710 0.000001105 0.000000418 43 1 0.000000035 0.000001927 0.000001139 44 1 0.000001122 0.000000750 0.000000848 45 1 0.000001079 0.000000147 0.000000448 46 1 -0.000001645 0.000000744 -0.000000123 47 1 -0.000001662 0.000001676 0.000000454 48 1 -0.000001541 0.000001431 0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002902 RMS 0.000000957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000298 RMS 0.000000074 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= 1.59D-10 DEPred=-1.54D-11 R=-1.03D+01 Trust test=-1.03D+01 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00345 0.00508 0.00603 0.00941 Eigenvalues --- 0.01162 0.01296 0.01432 0.01675 0.01837 Eigenvalues --- 0.01877 0.01899 0.02002 0.02079 0.02114 Eigenvalues --- 0.02148 0.02173 0.02180 0.02188 0.02207 Eigenvalues --- 0.02223 0.02241 0.02247 0.02260 0.02278 Eigenvalues --- 0.02387 0.02474 0.02484 0.02536 0.03013 Eigenvalues --- 0.03618 0.03847 0.04362 0.04748 0.04982 Eigenvalues --- 0.05218 0.05470 0.05543 0.05904 0.06049 Eigenvalues --- 0.06359 0.06733 0.06858 0.07113 0.08339 Eigenvalues --- 0.09170 0.09346 0.10028 0.11500 0.12813 Eigenvalues --- 0.14263 0.14841 0.15114 0.15362 0.15781 Eigenvalues --- 0.15957 0.15982 0.15994 0.16007 0.16023 Eigenvalues --- 0.16071 0.16154 0.16378 0.18453 0.19437 Eigenvalues --- 0.20076 0.20316 0.21398 0.21964 0.22173 Eigenvalues --- 0.22745 0.23185 0.23400 0.23609 0.24074 Eigenvalues --- 0.24699 0.24756 0.25033 0.25142 0.25301 Eigenvalues --- 0.26044 0.26362 0.26915 0.27741 0.28307 Eigenvalues --- 0.29579 0.30245 0.30921 0.31357 0.32830 Eigenvalues --- 0.33696 0.34164 0.34362 0.34610 0.34642 Eigenvalues --- 0.34851 0.35167 0.35276 0.35458 0.35551 Eigenvalues --- 0.35554 0.35574 0.35628 0.35723 0.35893 Eigenvalues --- 0.35987 0.36270 0.36722 0.37888 0.38875 Eigenvalues --- 0.40177 0.41621 0.42564 0.42947 0.43213 Eigenvalues --- 0.44011 0.44848 0.45862 0.46333 0.46633 Eigenvalues --- 0.47127 0.47745 0.47937 0.48427 0.48962 Eigenvalues --- 0.49854 0.51359 0.51959 0.53012 0.53910 Eigenvalues --- 0.54624 0.56376 0.58648 0.60678 0.64509 Eigenvalues --- 0.65961 0.74185 1.28268 Eigenvalue 1 is 2.13D-07 Eigenvector: D57 D60 D54 D59 D62 1 -0.22308 -0.21288 -0.20728 -0.19899 -0.18879 D58 D56 D61 D55 D12 1 -0.18416 -0.18319 -0.17396 -0.16836 0.16582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-2.71272578D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.33731 0.17039 0.22679 0.28200 -0.01648 Iteration 1 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86212 0.00000 0.00000 0.00000 0.00000 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.721631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992420 7.926268 6.674482 2 9 0 -2.012814 10.810204 2.836193 3 9 0 2.405684 9.478100 -0.005476 4 8 0 1.073162 8.394352 4.464429 5 7 0 1.118380 11.165211 5.087057 6 7 0 2.145383 10.902003 5.926414 7 7 0 2.710386 12.537581 4.470282 8 7 0 -0.510279 7.358259 6.485310 9 7 0 3.788280 4.284535 11.982182 10 6 0 3.071110 11.749483 5.517608 11 6 0 1.475774 12.135524 4.227529 12 6 0 -0.105453 10.395140 5.143031 13 6 0 -0.065143 9.168718 4.190196 14 6 0 -1.364590 8.317175 4.369817 15 6 0 -1.370800 7.101478 3.431845 16 6 0 -1.497897 7.857762 5.798257 17 6 0 -2.208669 7.236066 8.038988 18 6 0 -0.890097 7.008178 7.764561 19 6 0 2.997587 4.747224 11.271072 20 6 0 0.110572 6.431329 8.681487 21 6 0 -0.107801 6.401571 10.064136 22 6 0 0.833103 5.847182 10.916914 23 6 0 2.017931 5.319317 10.391284 24 6 0 2.251958 5.351873 9.012391 25 6 0 1.301719 5.905073 8.168325 26 6 0 0.058992 9.653600 2.748380 27 6 0 1.184428 9.329537 1.992914 28 6 0 1.307925 9.805452 0.697717 29 6 0 0.345566 10.605354 0.104151 30 6 0 -0.782870 10.935010 0.846550 31 6 0 -0.904606 10.458182 2.140364 32 1 0 4.038771 11.805490 5.995640 33 1 0 0.814005 12.512966 3.461314 34 1 0 0.913095 7.954410 5.318299 35 1 0 -2.220334 8.953369 4.133340 36 1 0 -2.756998 7.022379 8.944266 37 1 0 -1.011018 6.829450 10.485059 38 1 0 0.658658 5.829533 11.986526 39 1 0 3.171169 4.943544 8.608241 40 1 0 1.476988 5.926927 7.099248 41 1 0 1.959540 8.711326 2.425285 42 1 0 0.477168 10.960366 -0.910684 43 1 0 -1.567713 11.557576 0.433976 44 1 0 -0.945213 11.045643 4.896462 45 1 0 -0.213816 10.059736 6.174862 46 1 0 -0.489616 6.482504 3.612909 47 1 0 -2.265652 6.497507 3.598675 48 1 0 -1.362897 7.423539 2.388151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899916 0.000000 3 F 8.727517 5.419659 0.000000 4 O 4.651064 4.243906 4.788547 0.000000 5 N 5.468944 3.872569 5.517010 2.840312 0.000000 6 N 5.984282 5.181553 6.105946 3.094410 1.352233 7 N 7.657983 5.287977 5.430072 4.454984 2.190501 8 N 2.553320 5.243051 7.424748 2.768526 4.370415 9 N 9.349427 12.644610 13.137300 8.987718 10.100238 10 C 7.260973 5.823960 6.008863 4.044489 2.083244 11 C 6.608341 3.982779 5.083795 3.770223 1.344628 12 C 4.095760 3.021887 5.801198 2.419254 1.447035 13 C 4.035383 2.884652 4.878972 1.403776 2.488186 14 C 2.848529 2.997897 5.891172 2.440808 3.845892 15 C 3.718149 3.810726 5.632525 2.951390 5.044767 16 C 1.733800 4.213772 7.179607 2.945738 4.276673 17 C 1.718290 6.315211 9.541089 4.988939 5.934756 18 C 2.539867 6.324927 8.794099 4.082492 5.337034 19 C 8.192383 11.533040 12.243042 7.958350 9.108458 20 C 3.986411 7.605970 9.487555 4.750118 6.028701 21 C 4.704836 8.678034 10.824958 6.059914 6.997649 22 C 6.079101 9.900954 11.617022 6.941201 7.896205 23 C 6.761244 10.172322 11.204394 6.743592 7.944714 24 C 6.292601 9.280467 9.918232 5.597339 7.105501 25 C 4.975583 7.967312 8.988676 4.468511 6.098924 26 C 5.263941 2.374410 3.622359 2.357768 2.979377 27 C 6.429020 3.622961 2.346722 2.644869 3.598303 28 C 7.599081 4.075526 1.344141 4.029198 4.599041 29 C 7.841486 3.614965 2.350916 4.942667 5.073464 30 C 6.920942 2.342438 3.607688 4.794669 4.652918 31 C 5.597123 1.355072 4.064876 3.684052 3.643537 32 H 8.058960 6.898868 6.640566 4.772349 3.124767 33 H 6.771345 3.358732 4.874678 4.246926 2.133571 34 H 4.134377 4.783028 5.735158 0.973789 3.225656 35 H 2.847535 2.274531 6.229381 3.356968 4.116896 36 H 2.454457 7.225648 10.619875 6.051560 6.860005 37 H 4.432771 8.680734 11.346389 6.560542 7.243727 38 H 6.778236 10.755112 12.655918 7.958144 8.734041 39 H 7.115188 9.726660 9.764441 5.786268 7.437864 40 H 4.914611 7.361979 7.996900 3.632290 5.622912 41 H 6.572207 4.511510 2.587584 2.245940 3.716737 42 H 8.875727 4.501293 2.595320 5.985939 6.035396 43 H 7.359355 2.554863 4.506132 5.764092 5.387041 44 H 4.133148 2.332361 6.141230 3.360035 2.075823 45 H 3.538636 3.866045 6.737705 2.712084 2.044540 46 H 4.209717 4.653214 5.518067 2.611996 5.165899 47 H 3.468450 4.386873 6.610236 3.936398 5.954361 48 H 4.613103 3.477446 4.914558 3.344815 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463523 6.423270 0.000000 9 N 9.119338 11.211747 7.625024 0.000000 10 C 1.319968 1.359453 5.748535 9.901035 0.000000 11 C 2.203669 1.320927 5.644842 11.274766 2.087685 12 C 2.436568 3.601610 3.344884 9.963666 3.473487 13 C 3.302295 4.373928 2.956934 9.970916 4.272991 14 C 4.628633 5.867483 2.474809 10.038045 5.724823 15 C 5.747209 6.876456 3.182779 10.375911 6.759062 16 C 4.749455 6.432252 1.302665 8.885525 6.008335 17 C 6.071230 8.064665 2.305075 7.760393 7.389476 18 C 5.268283 7.374961 1.379602 6.862490 6.574187 19 C 8.195909 10.345186 6.482757 1.159722 9.063078 20 C 5.631857 7.859999 2.463301 5.387842 6.859860 21 C 6.515479 8.768352 3.726290 4.831168 7.705618 22 C 7.223462 9.478644 4.871052 3.508522 8.306524 23 C 7.149664 9.361682 5.079937 2.595355 8.136887 24 C 6.351264 8.513243 4.247550 3.509865 7.335798 25 C 5.541412 7.723343 2.868384 4.832663 6.656889 26 C 4.001430 4.279274 4.422365 11.313600 4.597196 27 C 4.343789 4.330987 5.190336 11.489889 4.673240 28 C 5.407683 4.864532 6.541472 12.805149 5.488117 29 C 6.101318 5.328131 7.210776 13.888580 6.167912 30 C 5.863512 5.282283 6.683044 13.752329 6.110263 31 C 4.881965 4.777090 5.351969 12.529903 5.373970 32 H 2.099048 2.151112 6.380557 9.615934 1.080750 33 H 3.231793 2.148228 6.121216 12.213049 3.147344 34 H 3.252175 4.995482 1.934763 8.132773 4.370278 35 H 5.106053 6.105089 3.316689 10.931869 6.142787 36 H 6.942064 8.962493 3.347690 7.717861 8.249506 37 H 6.879666 9.088958 4.065510 5.634823 8.096053 38 H 8.041472 10.281119 5.828104 3.490210 9.094649 39 H 6.614203 8.660510 4.887816 3.492649 7.475482 40 H 5.154966 7.220352 2.524849 5.646465 6.240591 41 H 4.134187 4.402954 4.941113 10.689951 4.475315 42 H 7.037915 6.035699 8.285587 14.891479 6.976688 43 H 6.662112 5.962744 7.441174 14.660998 6.884681 44 H 3.260862 3.971261 4.038615 10.877774 4.124569 45 H 2.517333 4.194791 2.735370 9.115628 3.752062 46 H 5.641586 6.902105 3.003009 9.652782 6.636845 47 H 6.653960 7.874208 3.486386 10.574995 7.729591 48 H 6.076762 6.861511 4.185442 11.332846 6.940296 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343314 1.553586 0.000000 14 C 4.761061 2.549750 1.563954 0.000000 15 C 5.837612 3.921412 2.559945 1.535497 0.000000 16 C 5.441429 2.967576 2.521359 1.506410 2.487575 17 C 7.218519 4.773870 4.810722 3.917152 4.684646 18 C 6.663154 4.354262 4.257296 3.669183 4.360299 19 C 10.320580 8.892733 8.892060 8.910693 9.277865 20 C 7.364737 5.317813 5.262687 4.931837 5.495663 21 C 8.333780 6.337655 6.493234 6.137941 6.787659 22 C 9.203486 7.409625 7.555673 7.334522 7.902956 23 C 9.205785 7.603742 7.590163 7.529055 7.943134 24 C 8.337582 6.779667 6.571973 6.589836 6.879534 25 C 7.374190 5.594036 5.324022 5.230306 5.568482 26 C 3.217934 2.512226 1.526222 2.538046 3.004123 27 C 3.598881 3.566867 2.532852 3.629330 3.682928 28 C 4.232845 4.701722 3.806331 4.779292 4.686416 29 C 4.541039 5.063390 4.350674 5.133839 5.128022 30 C 4.239543 4.382933 3.849012 4.427739 4.661050 31 C 3.582728 3.107833 2.563050 3.125053 3.626669 32 H 3.131149 4.459891 5.201376 6.633850 7.613425 33 H 1.080503 2.856354 3.533859 4.814179 5.835961 34 H 4.357533 2.650533 1.924607 2.493806 3.082593 35 H 4.878134 2.751527 2.166669 1.092228 2.154833 36 H 8.142985 5.731980 5.869756 4.953875 5.684593 37 H 8.572936 6.486252 6.781752 6.303532 7.067621 38 H 10.031711 8.262086 8.512156 8.264148 8.883643 39 H 8.590086 7.243193 6.917004 7.065320 7.216733 40 H 6.840573 5.127946 4.620602 4.608432 4.789500 41 H 3.899646 3.805991 2.724603 3.871228 3.833528 42 H 5.364647 6.107895 5.433514 6.185646 6.096192 43 H 4.897743 5.066030 4.698249 5.102186 5.374273 44 H 2.737972 1.090480 2.190019 2.810297 4.228791 45 H 3.309942 1.090374 2.180577 2.760251 4.196909 46 H 6.016406 4.218717 2.780141 2.168988 1.091969 47 H 6.795657 4.716252 3.511055 2.172041 1.092416 48 H 5.800359 4.242751 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735407 6.614061 5.702772 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717053 3.035005 2.503598 3.719811 1.400103 22 C 5.972994 4.411784 3.775535 2.453634 2.420829 23 C 6.316696 5.203015 4.267148 1.435633 2.792489 24 C 5.538191 4.939118 3.764696 2.454221 2.420797 25 C 4.155487 3.756474 2.486750 3.720701 1.399683 26 C 3.866612 6.243179 5.749879 10.263729 6.751848 27 C 4.882788 7.242288 6.557764 10.505681 7.368160 28 C 6.138538 8.535950 7.911785 11.842148 8.749797 29 C 6.585625 8.990987 8.552685 12.886079 9.541929 30 C 5.873681 8.212567 7.955526 12.698473 9.081169 31 C 4.527069 6.846632 6.598055 11.454779 7.748059 32 H 6.802809 8.005337 7.101903 8.873182 7.178170 33 H 5.698870 7.611657 7.191981 11.227960 8.045578 34 H 2.460201 4.202806 3.182932 7.075779 3.778208 35 H 2.119956 4.266538 4.328864 9.791096 5.699074 36 H 3.490068 1.079748 2.208444 6.611021 2.939617 37 H 4.822924 2.753719 2.729043 4.585018 2.160864 38 H 6.859965 5.077692 4.648960 2.674669 3.403797 39 H 6.179714 5.875574 4.633400 2.675694 3.403840 40 H 3.777651 4.022564 2.686045 4.594348 2.150580 41 H 4.905037 7.145909 6.287211 9.748825 6.910654 42 H 7.650942 10.058864 9.630632 13.905064 10.613967 43 H 6.516825 8.770546 8.654113 13.589168 9.854770 44 H 3.358761 5.097516 4.952793 9.790373 6.060775 45 H 2.576700 3.927787 3.506637 8.031640 4.421960 46 H 2.771951 4.807617 4.203919 8.591812 5.104247 47 H 2.697759 4.501677 4.416735 9.467357 5.611221 48 H 3.440290 5.716855 5.413118 10.250988 6.539241 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788636 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407824 1.386157 0.000000 26 C 8.007734 9.045055 9.002079 7.908969 6.706089 27 C 8.682595 9.585823 9.343939 8.138457 7.062323 28 C 10.065808 10.969292 10.704894 9.479419 8.427514 29 C 10.820288 11.823441 11.686064 10.516185 9.382845 30 C 10.294255 11.397790 11.422891 10.347105 9.124373 31 C 8.937402 10.065227 10.150213 9.124859 7.869879 32 H 7.934044 8.366402 8.091719 7.344567 6.857619 33 H 9.044121 10.000951 10.060939 9.174062 8.127611 34 H 5.096715 5.982583 5.822332 4.712968 3.531778 35 H 6.793291 8.061561 8.386363 7.535072 6.162635 36 H 2.942406 4.261602 5.272022 5.280612 4.280612 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407673 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243840 9.032162 8.658306 7.400095 6.425752 42 H 11.898380 12.890439 12.725166 11.535705 10.424215 43 H 11.020695 12.176392 12.284979 11.255659 10.000230 44 H 6.998108 8.150599 8.471369 7.718925 6.494556 45 H 5.340398 6.428741 6.725361 6.024582 4.850976 46 H 6.463023 7.449948 7.320326 6.160273 4.928907 47 H 6.816723 7.973822 8.116449 7.143501 5.827420 48 H 7.844770 8.946905 8.939120 7.825569 6.543418 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384247 32 H 5.569019 5.504492 6.286944 7.056184 7.107679 33 H 3.042087 3.525285 3.900264 3.889596 3.446295 34 H 3.197065 3.608709 4.993198 5.876814 5.635319 35 H 2.757493 4.039224 4.997816 5.054430 4.098317 36 H 7.296721 8.317398 9.605971 10.030516 9.207545 37 H 8.305236 9.120687 10.489335 11.129287 10.478957 38 H 10.016308 10.601827 11.986104 12.810048 12.338678 39 H 8.136845 8.182092 9.470281 10.599985 10.572415 40 H 5.901598 6.143125 7.486731 8.491124 8.323707 41 H 2.145776 1.081632 2.146208 3.402928 3.867556 42 H 3.907845 3.404512 2.147308 1.083162 2.162454 43 H 3.409950 3.868945 3.377690 2.162440 1.083413 44 H 2.749631 3.988857 4.923837 4.982591 4.054674 45 H 3.461236 4.469560 5.690297 6.120796 5.429626 46 H 3.332301 3.678641 4.771947 5.477847 5.250100 47 H 4.010971 4.743618 5.668202 5.992042 5.428100 48 H 2.669214 3.205917 3.957824 4.273108 3.878582 31 32 33 34 35 31 C 0.000000 32 H 6.412127 0.000000 33 H 2.986749 4.162024 0.000000 34 H 4.435334 5.005942 4.923276 0.000000 35 H 2.822686 7.125950 4.725417 3.495773 0.000000 36 H 7.844054 8.817881 8.541743 5.242700 5.211693 37 H 9.100162 8.391438 9.217703 5.627002 6.805719 38 H 10.991592 9.111967 10.833819 7.003220 8.928576 39 H 9.426379 7.393560 9.452155 4.998793 8.072902 40 H 7.127047 6.506780 7.553146 2.756890 5.623713 41 H 3.366901 5.161830 4.103422 3.168201 4.521879 42 H 3.386795 7.816429 4.651708 6.930081 6.061908 43 H 2.135448 7.901028 3.968643 6.556968 4.570898 44 H 2.818303 5.160006 2.703245 3.631388 2.566301 45 H 4.112557 4.600465 3.799750 2.536933 3.068872 46 H 4.259885 7.383622 6.171619 2.653764 3.061275 47 H 4.434643 8.582883 6.759356 3.896679 2.513797 48 H 3.079040 7.835400 5.638515 3.748030 2.474118 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.727042 2.458059 0.000000 39 H 6.291076 4.956791 4.302383 0.000000 40 H 4.746656 4.297492 4.956272 2.472722 0.000000 41 H 8.221642 8.793499 10.070469 7.341197 5.461837 42 H 11.094485 12.212375 13.881512 11.578848 9.512841 43 H 9.716350 11.121572 13.085435 11.533475 9.241226 44 H 5.987816 7.000931 8.947023 8.243636 6.076231 45 H 4.833519 5.445004 7.240943 6.599612 4.559980 46 H 5.818579 6.900629 8.477168 6.381465 4.041133 47 H 5.393724 7.007609 8.908076 7.554441 5.156251 48 H 6.714692 8.126295 9.937622 8.086881 5.700809 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471392 5.979413 4.534684 0.000000 45 H 4.538834 7.175901 6.085584 1.772361 0.000000 46 H 3.518020 6.438074 6.084757 4.762071 4.408657 47 H 4.912239 6.911908 6.008888 4.910535 4.851417 48 H 3.563476 5.174678 4.577228 4.425576 4.754902 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321112 0.0729816 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5290716732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4866175843 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000004 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3632. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3665 3664. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3632. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3633 725. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 2 cycles NFock= 2 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 -0.000000008 0.000001616 0.000000901 2 9 0.000000364 0.000001739 0.000001078 3 9 -0.000001246 -0.000000103 -0.000000450 4 8 -0.000000392 -0.000000146 -0.000000335 5 7 0.000001534 -0.000000154 0.000000278 6 7 0.000001052 -0.000000997 -0.000000281 7 7 0.000001840 -0.000000867 -0.000000137 8 7 -0.000000445 0.000000264 0.000000334 9 7 -0.000000311 -0.000002929 -0.000001955 10 6 0.000001752 -0.000001525 -0.000000112 11 6 0.000001368 -0.000000798 0.000000418 12 6 0.000000978 0.000000398 0.000000498 13 6 -0.000000060 0.000000449 0.000000230 14 6 -0.000000458 0.000001031 0.000000498 15 6 -0.000001317 0.000001260 0.000000264 16 6 -0.000000049 0.000000826 0.000000502 17 6 0.000000165 0.000000757 0.000000651 18 6 0.000000142 0.000000286 -0.000000181 19 6 0.000000262 -0.000002650 -0.000001197 20 6 -0.000000114 -0.000000516 -0.000000273 21 6 0.000000315 -0.000000610 -0.000000363 22 6 0.000000087 -0.000001214 -0.000000612 23 6 -0.000000311 -0.000001703 -0.000001231 24 6 -0.000000513 -0.000001578 -0.000001412 25 6 -0.000000657 -0.000000910 -0.000000715 26 6 -0.000000231 0.000000621 0.000000330 27 6 -0.000000685 0.000000183 -0.000000088 28 6 -0.000000801 0.000000343 -0.000000090 29 6 -0.000000541 0.000000997 0.000000398 30 6 -0.000000177 0.000001436 0.000000762 31 6 -0.000000038 0.000001148 0.000000762 32 1 0.000001930 -0.000001996 -0.000000539 33 1 0.000001509 0.000000112 0.000000554 34 1 -0.000000362 -0.000000289 -0.000000309 35 1 -0.000000208 0.000001585 0.000000881 36 1 0.000000274 0.000000988 0.000000714 37 1 0.000000663 -0.000000220 0.000000135 38 1 0.000000614 -0.000001383 -0.000000532 39 1 -0.000000838 -0.000002053 -0.000001532 40 1 -0.000000810 -0.000000869 -0.000000802 41 1 -0.000000854 -0.000000304 -0.000000480 42 1 -0.000000728 0.000001080 0.000000399 43 1 0.000000019 0.000001902 0.000001115 44 1 0.000001142 0.000000776 0.000000852 45 1 0.000001045 0.000000138 0.000000417 46 1 -0.000001682 0.000000785 -0.000000100 47 1 -0.000001675 0.000001667 0.000000444 48 1 -0.000001544 0.000001424 0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002929 RMS 0.000000958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000390 RMS 0.000000079 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= -2.87D-10 DEPred=-3.72D-12 R= 7.72D+01 Trust test= 7.72D+01 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00027 0.00375 0.00525 0.00662 Eigenvalues --- 0.00861 0.01237 0.01485 0.01494 0.01658 Eigenvalues --- 0.01842 0.01914 0.02011 0.02033 0.02109 Eigenvalues --- 0.02143 0.02172 0.02175 0.02184 0.02202 Eigenvalues --- 0.02209 0.02219 0.02248 0.02257 0.02264 Eigenvalues --- 0.02307 0.02445 0.02481 0.02520 0.03042 Eigenvalues --- 0.03150 0.03805 0.04035 0.04367 0.04611 Eigenvalues --- 0.05041 0.05319 0.05426 0.05574 0.05685 Eigenvalues --- 0.05849 0.06242 0.06756 0.07375 0.08072 Eigenvalues --- 0.08298 0.09480 0.10104 0.11537 0.12022 Eigenvalues --- 0.14065 0.14699 0.15072 0.15279 0.15577 Eigenvalues --- 0.15834 0.15965 0.15984 0.16005 0.16022 Eigenvalues --- 0.16065 0.16097 0.16293 0.16670 0.18418 Eigenvalues --- 0.19067 0.20298 0.21575 0.21707 0.21973 Eigenvalues --- 0.22441 0.22806 0.23197 0.23453 0.23650 Eigenvalues --- 0.24234 0.24626 0.24766 0.24890 0.24974 Eigenvalues --- 0.25364 0.26252 0.26573 0.27114 0.28213 Eigenvalues --- 0.29181 0.30178 0.30479 0.31018 0.32386 Eigenvalues --- 0.32953 0.34275 0.34347 0.34444 0.34517 Eigenvalues --- 0.34682 0.34965 0.35289 0.35467 0.35525 Eigenvalues --- 0.35546 0.35610 0.35659 0.35790 0.35823 Eigenvalues --- 0.36055 0.36154 0.36689 0.37251 0.39324 Eigenvalues --- 0.41206 0.41521 0.41801 0.42669 0.43270 Eigenvalues --- 0.43827 0.44871 0.45718 0.46170 0.46924 Eigenvalues --- 0.47128 0.47552 0.47950 0.48172 0.48685 Eigenvalues --- 0.50145 0.51187 0.52125 0.53154 0.53762 Eigenvalues --- 0.54901 0.55607 0.57762 0.61091 0.68278 Eigenvalues --- 0.69215 0.88217 1.29724 Eigenvalue 1 is 1.72D-12 Eigenvector: D19 D17 D18 D34 D33 1 -0.21628 -0.21506 -0.21407 0.19037 0.18827 D31 D30 D37 D36 D60 1 0.18756 0.18547 0.17715 0.17505 -0.15576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-3.03061196D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.21396 0.07239 0.03311 0.33654 0.34400 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 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.146312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992421 7.926292 6.674494 2 9 0 -2.012824 10.810183 2.836176 3 9 0 2.405707 9.478124 -0.005460 4 8 0 1.073163 8.394343 4.464420 5 7 0 1.118377 11.165216 5.087045 6 7 0 2.145390 10.902010 5.926392 7 7 0 2.710369 12.537597 4.470262 8 7 0 -0.510283 7.358275 6.485330 9 7 0 3.788286 4.284507 11.982146 10 6 0 3.071109 11.749496 5.517580 11 6 0 1.475758 12.135532 4.227518 12 6 0 -0.105452 10.395135 5.143027 13 6 0 -0.065142 9.168712 4.190194 14 6 0 -1.364589 8.317168 4.369825 15 6 0 -1.370791 7.101457 3.431869 16 6 0 -1.497897 7.857775 5.798270 17 6 0 -2.208677 7.236092 8.039004 18 6 0 -0.890106 7.008197 7.764580 19 6 0 2.997588 4.747202 11.271045 20 6 0 0.110561 6.431335 8.681500 21 6 0 -0.107808 6.401560 10.064148 22 6 0 0.833099 5.847157 10.916914 23 6 0 2.017924 5.319301 10.391271 24 6 0 2.251948 5.351876 9.012380 25 6 0 1.301706 5.905085 8.168325 26 6 0 0.058994 9.653598 2.748379 27 6 0 1.184440 9.329548 1.992921 28 6 0 1.307942 9.805468 0.697727 29 6 0 0.345583 10.605366 0.104155 30 6 0 -0.782863 10.935006 0.846544 31 6 0 -0.904607 10.458173 2.140358 32 1 0 4.038774 11.805510 5.995603 33 1 0 0.813981 12.512970 3.461308 34 1 0 0.913107 7.954414 5.318298 35 1 0 -2.220335 8.953355 4.133337 36 1 0 -2.757006 7.022409 8.944284 37 1 0 -1.011023 6.829435 10.485081 38 1 0 0.658658 5.829496 11.986526 39 1 0 3.171156 4.943551 8.608219 40 1 0 1.476970 5.926955 7.099247 41 1 0 1.959553 8.711342 2.425294 42 1 0 0.477188 10.960379 -0.910678 43 1 0 -1.567711 11.557561 0.433962 44 1 0 -0.945215 11.045635 4.896456 45 1 0 -0.213809 10.059736 6.174861 46 1 0 -0.489619 6.482478 3.612964 47 1 0 -2.265654 6.497497 3.598688 48 1 0 -1.362861 7.423499 2.388170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899910 0.000000 3 F 8.727529 5.419659 0.000000 4 O 4.651072 4.243911 4.788537 0.000000 5 N 5.468938 3.872581 5.516984 2.840324 0.000000 6 N 5.984284 5.181565 6.105906 3.094419 1.352233 7 N 7.657976 5.287983 5.430036 4.455002 2.190501 8 N 2.553319 5.243055 7.424764 2.768540 4.370415 9 N 9.349425 12.644607 13.137270 8.987705 10.100246 10 C 7.260973 5.823969 6.008815 4.044501 2.083244 11 C 6.608329 3.982787 5.083771 3.770239 1.344627 12 C 4.095750 3.021903 5.801185 2.419259 1.447037 13 C 4.035383 2.884659 4.878970 1.403776 2.488189 14 C 2.848530 2.997901 5.891186 2.440807 3.845894 15 C 3.718151 3.810735 5.632559 2.951377 5.044770 16 C 1.733800 4.213771 7.179620 2.945745 4.276669 17 C 1.718290 6.315212 9.541104 4.988955 5.934759 18 C 2.539865 6.324931 8.794114 4.082509 5.337040 19 C 8.192381 11.533039 12.243019 7.958340 9.108468 20 C 3.986411 7.605977 9.487565 4.750133 6.028716 21 C 4.704844 8.678055 10.824972 6.059937 6.997678 22 C 6.079107 9.900972 11.617025 6.941215 7.896233 23 C 6.761242 10.172324 11.204383 6.743591 7.944729 24 C 6.292594 9.280457 9.918215 5.597327 7.105501 25 C 4.975574 7.967302 8.988670 4.468506 6.098923 26 C 5.263943 2.374411 3.622359 2.357766 2.979369 27 C 6.429029 3.622962 2.346720 2.644863 3.598284 28 C 7.599090 4.075525 1.344141 4.029191 4.599018 29 C 7.841496 3.614965 2.350915 4.942662 5.073444 30 C 6.920947 2.342439 3.607686 4.794667 4.652909 31 C 5.597122 1.355071 4.064876 3.684052 3.643535 32 H 8.058966 6.898877 6.640512 4.772361 3.124768 33 H 6.771327 3.358736 4.874666 4.246941 2.133570 34 H 4.134393 4.783034 5.735150 0.973787 3.225657 35 H 2.847534 2.274532 6.229390 3.356969 4.116903 36 H 2.454460 7.225651 10.619890 6.051576 6.860010 37 H 4.432788 8.680767 11.346411 6.560573 7.243765 38 H 6.778246 10.755137 12.655924 7.958161 8.734076 39 H 7.115176 9.726639 9.764412 5.786243 7.437855 40 H 4.914593 7.361954 7.996888 3.632269 5.622893 41 H 6.572218 4.511512 2.587581 2.245933 3.716718 42 H 8.875736 4.501292 2.595320 5.985934 6.035376 43 H 7.359358 2.554864 4.506130 5.764092 5.387039 44 H 4.133131 2.332377 6.141218 3.360039 2.075822 45 H 3.538630 3.866063 6.737693 2.712091 2.044541 46 H 4.209701 4.653233 5.518134 2.611990 5.165908 47 H 3.468462 4.386867 6.610267 3.936396 5.954366 48 H 4.613116 3.477468 4.914576 3.344782 5.238408 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463526 6.423276 0.000000 9 N 9.119353 11.211771 7.625007 0.000000 10 C 1.319968 1.359453 5.748541 9.901061 0.000000 11 C 2.203669 1.320926 5.644843 11.274778 2.087685 12 C 2.436570 3.601612 3.344874 9.963660 3.473489 13 C 3.302296 4.373933 2.956938 9.970901 4.272993 14 C 4.628635 5.867487 2.474808 10.038023 5.724826 15 C 5.747206 6.876464 3.182774 10.375862 6.759063 16 C 4.749455 6.432251 1.302664 8.885510 6.008336 17 C 6.071243 8.064670 2.305076 7.760398 7.389488 18 C 5.268297 7.374973 1.379602 6.862485 6.574203 19 C 8.195927 10.345212 6.482741 1.159721 9.063106 20 C 5.631881 7.860024 2.463296 5.387837 6.859889 21 C 6.515519 8.768390 3.726289 4.831167 7.705662 22 C 7.223501 9.478685 4.871046 3.508521 8.306570 23 C 7.149688 9.361711 5.079924 2.595354 8.136920 24 C 6.351273 8.513259 4.247533 3.509861 7.335816 25 C 5.541419 7.723356 2.868368 4.832658 6.656904 26 C 4.001418 4.279267 4.422373 11.313584 4.597183 27 C 4.343761 4.330966 5.190351 11.489868 4.673210 28 C 5.407648 4.864499 6.541487 12.805125 5.488076 29 C 6.101290 5.328097 7.210790 13.888561 6.167875 30 C 5.863498 5.282263 6.683054 13.752315 6.110243 31 C 4.881960 4.777083 5.351976 12.529892 5.373962 32 H 2.099049 2.151111 6.380568 9.615972 1.080750 33 H 3.231792 2.148228 6.121214 12.213057 3.147344 34 H 3.252172 4.995487 1.934782 8.132757 4.370279 35 H 5.106061 6.105093 3.316689 10.931855 6.142794 36 H 6.942080 8.962498 3.347690 7.717872 8.249520 37 H 6.879714 9.089001 4.065516 5.634823 8.096102 38 H 8.041517 10.281166 5.828100 3.490212 9.094701 39 H 6.614199 8.660518 4.887796 3.492645 7.475490 40 H 5.154954 7.220349 2.524827 5.646460 6.240588 41 H 4.134156 4.402936 4.941131 10.689927 4.475284 42 H 7.037885 6.035663 8.285601 14.891458 6.976649 43 H 6.662105 5.962730 7.441183 14.660988 6.884668 44 H 3.260865 3.971258 4.038603 10.877771 4.124570 45 H 2.517337 4.194791 2.735357 9.115624 3.752065 46 H 5.641586 6.902127 3.002988 9.652707 6.636854 47 H 6.653965 7.874215 3.486398 10.574964 7.729597 48 H 6.076749 6.861510 4.185435 11.332783 6.940284 11 12 13 14 15 11 C 0.000000 12 C 2.523363 0.000000 13 C 3.343320 1.553586 0.000000 14 C 4.761064 2.549748 1.563955 0.000000 15 C 5.837620 3.921410 2.559945 1.535497 0.000000 16 C 5.441424 2.967565 2.521359 1.506410 2.487574 17 C 7.218518 4.773866 4.810728 3.917153 4.684642 18 C 6.663159 4.354259 4.257302 3.669183 4.360291 19 C 10.320594 8.892728 8.892048 8.910673 9.277819 20 C 7.364753 5.317816 5.262693 4.931833 5.495643 21 C 8.333809 6.337673 6.493250 6.137946 6.787644 22 C 9.203515 7.409640 7.555682 7.334519 7.902930 23 C 9.205803 7.603742 7.590157 7.529038 7.943094 24 C 8.337587 6.779653 6.571957 6.589811 6.879489 25 C 7.374193 5.594021 5.324008 5.230285 5.568443 26 C 3.217929 2.512222 1.526222 2.538054 3.004142 27 C 3.598866 3.566857 2.532851 3.629343 3.682956 28 C 4.232822 4.701711 3.806330 4.779306 4.686451 29 C 4.541016 5.063384 4.350676 5.133856 5.128060 30 C 4.239530 4.382934 3.849015 4.427752 4.661080 31 C 3.582724 3.107836 2.563053 3.125061 3.626689 32 H 3.131148 4.459894 5.201378 6.633854 7.613425 33 H 1.080503 2.856354 3.533864 4.814180 5.835972 34 H 4.357537 2.650529 1.924606 2.493810 3.082586 35 H 4.878138 2.751533 2.166672 1.092228 2.154833 36 H 8.142985 5.731979 5.869763 4.953878 5.684590 37 H 8.572972 6.486279 6.781777 6.303548 7.067618 38 H 10.031747 8.262107 8.512170 8.264150 8.883620 39 H 8.590082 7.243169 6.916976 7.065286 7.216678 40 H 6.840560 5.127914 4.620573 4.608397 4.789453 41 H 3.899634 3.805979 2.724601 3.871239 3.833552 42 H 5.364623 6.107889 5.433515 6.185662 6.096230 43 H 4.897736 5.066036 4.698254 5.102198 5.374299 44 H 2.737967 1.090481 2.190017 2.810294 4.228791 45 H 3.309941 1.090374 2.180580 2.760253 4.196907 46 H 6.016428 4.218716 2.780149 2.168985 1.091968 47 H 6.795663 4.716253 3.511057 2.172043 1.092417 48 H 5.800363 4.242751 2.824383 2.173845 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431581 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735394 6.614065 5.702768 0.000000 20 C 3.596510 2.537578 1.474736 4.228117 0.000000 21 C 4.717057 3.035013 2.503600 3.719810 1.400103 22 C 5.972993 4.411792 3.775535 2.453634 2.420827 23 C 6.316685 5.203019 4.267144 1.435632 2.792485 24 C 5.538174 4.939120 3.764692 2.454216 2.420796 25 C 4.155471 3.756474 2.486746 3.720696 1.399683 26 C 3.866617 6.243187 5.749887 10.263717 6.751856 27 C 4.882800 7.242301 6.557778 10.505665 7.368171 28 C 6.138549 8.535963 7.911798 11.842129 8.749808 29 C 6.585638 8.991000 8.552699 12.886064 9.541940 30 C 5.873689 8.212576 7.955536 12.698463 9.081178 31 C 4.527073 6.846637 6.598062 11.454771 7.748067 32 H 6.802814 8.005356 7.101926 8.873222 7.178207 33 H 5.698861 7.611649 7.191981 11.227969 8.045588 34 H 2.460214 4.202828 3.182954 7.075766 3.778224 35 H 2.119956 4.266540 4.328865 9.791084 5.699074 36 H 3.490071 1.079748 2.208443 6.611031 2.939620 37 H 4.822937 2.753731 2.729048 4.585019 2.160865 38 H 6.859968 5.077701 4.648961 2.674672 3.403794 39 H 6.179691 5.875574 4.633395 2.675690 3.403839 40 H 3.777625 4.022560 2.686039 4.594343 2.150581 41 H 4.905050 7.145926 6.287228 9.748806 6.910667 42 H 7.650954 10.058876 9.630645 13.905048 10.613978 43 H 6.516831 8.770553 8.654121 13.589161 9.854779 44 H 3.358747 5.097506 4.952785 9.790370 6.060775 45 H 2.576691 3.927785 3.506633 8.031637 4.421963 46 H 2.771937 4.807591 4.203889 8.591740 5.104203 47 H 2.697771 4.501686 4.416741 9.467328 5.611217 48 H 3.440293 5.716858 5.413110 10.250930 6.539218 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407702 1.399551 0.000000 24 C 2.788638 2.426043 1.398989 0.000000 25 C 2.413993 2.788851 2.407821 1.386156 0.000000 26 C 8.007750 9.045065 9.002074 7.908954 6.706079 27 C 8.682611 9.585830 9.343932 8.138443 7.062317 28 C 10.065823 10.969298 10.704886 9.479403 8.427507 29 C 10.820306 11.823450 11.686058 10.516171 9.382838 30 C 10.294274 11.397802 11.422888 10.347091 9.124364 31 C 8.937419 10.065239 10.150211 9.124845 7.869868 32 H 7.934097 8.366458 8.091764 7.344596 6.857643 33 H 9.044144 10.000974 10.060951 9.174062 8.127609 34 H 5.096736 5.982595 5.822328 4.712955 3.531772 35 H 6.793302 8.061566 8.386354 7.535053 6.162617 36 H 2.942414 4.261613 5.272031 5.280619 4.280615 37 H 1.084463 2.133574 3.385828 3.872856 3.401543 38 H 2.147152 1.083887 2.157021 3.407674 3.872710 39 H 3.872613 3.407798 2.156481 1.083983 2.147767 40 H 3.395205 3.872405 3.391062 2.142751 1.083570 41 H 8.243857 9.032168 8.658299 7.400081 6.425749 42 H 11.898398 12.890448 12.725159 11.535690 10.424208 43 H 11.020715 12.176407 12.284977 11.255646 10.000220 44 H 6.998124 8.150614 8.471369 7.718911 6.494539 45 H 5.340417 6.428757 6.725361 6.024568 4.850960 46 H 6.462980 7.449893 7.320260 6.160206 4.928849 47 H 6.816721 7.973810 8.116426 7.143475 5.827400 48 H 7.844754 8.946876 8.939071 7.825511 6.543371 26 27 28 29 30 26 C 0.000000 27 C 1.393684 0.000000 28 C 2.405849 1.385381 0.000000 29 C 2.824875 2.428750 1.385026 0.000000 30 C 2.442889 2.786029 2.381064 1.390394 0.000000 31 C 1.394833 2.379002 2.720769 2.393901 1.384249 32 H 5.569007 5.504460 6.286899 7.056144 7.107656 33 H 3.042086 3.525278 3.900250 3.889580 3.446284 34 H 3.197063 3.608704 4.993193 5.876811 5.635319 35 H 2.757497 4.039232 4.997825 5.054442 4.098326 36 H 7.296729 8.317412 9.605984 10.030530 9.207554 37 H 8.305262 9.120713 10.489360 11.129315 10.478987 38 H 10.016322 10.601837 11.986114 12.810062 12.338696 39 H 8.136819 8.182065 9.470254 10.599958 10.572389 40 H 5.901574 6.143108 7.486715 8.491106 8.323684 41 H 2.145776 1.081631 2.146206 3.402927 3.867555 42 H 3.907846 3.404512 2.147309 1.083162 2.162452 43 H 3.409952 3.868944 3.377689 2.162439 1.083413 44 H 2.749625 3.988847 4.923826 4.982584 4.054674 45 H 3.461235 4.469552 5.690288 6.120792 5.429630 46 H 3.332339 3.678698 4.772012 5.477911 5.250150 47 H 4.010983 4.743643 5.668231 5.992070 5.428117 48 H 2.669225 3.205930 3.957848 4.273146 3.878619 31 32 33 34 35 31 C 0.000000 32 H 6.412118 0.000000 33 H 2.986746 4.162024 0.000000 34 H 4.435335 5.005945 4.923279 0.000000 35 H 2.822691 7.125958 4.725416 3.495779 0.000000 36 H 7.844060 8.817902 8.541735 5.242722 5.211697 37 H 9.100191 8.391495 9.217733 5.627033 6.805742 38 H 10.991610 9.112030 10.833849 7.003234 8.928587 39 H 9.426354 7.393579 9.452147 4.998767 8.072873 40 H 7.127022 6.506787 7.553129 2.756867 5.623681 41 H 3.366901 5.161796 4.103418 3.168195 4.521886 42 H 3.386796 7.816384 4.651691 6.930079 6.061919 43 H 2.135450 7.901013 3.968638 6.556970 4.570906 44 H 2.818304 5.160008 2.703237 3.631386 2.566304 45 H 4.112563 4.600470 3.799747 2.536932 3.068884 46 H 4.259922 7.383630 6.171646 2.653752 3.061274 47 H 4.434651 8.582891 6.759360 3.896689 2.513790 48 H 3.079067 7.835385 5.638527 3.748006 2.474132 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.727054 2.458059 0.000000 39 H 6.291081 4.956793 4.302384 0.000000 40 H 4.746656 4.297494 4.956272 2.472720 0.000000 41 H 8.221658 8.793524 10.070478 7.341171 5.461825 42 H 11.094499 12.212403 13.881526 11.578821 9.512824 43 H 9.716358 11.121603 13.085457 11.533450 9.241203 44 H 5.987809 7.000958 8.947045 8.243612 6.076197 45 H 4.833520 5.445034 7.240966 6.599590 4.559946 46 H 5.818552 6.900597 8.477115 6.381391 4.041071 47 H 5.393734 7.007617 8.908067 7.554406 5.156226 48 H 6.714697 8.126295 9.937597 8.086809 5.700749 41 42 43 44 45 41 H 0.000000 42 H 4.287690 0.000000 43 H 4.950552 2.519185 0.000000 44 H 4.471381 5.979406 4.534690 0.000000 45 H 4.538824 7.175897 6.085593 1.772363 0.000000 46 H 3.518074 6.438140 6.084801 4.762072 4.408647 47 H 4.912264 6.911937 6.008899 4.910532 4.851421 48 H 3.563475 5.174717 4.577265 4.425585 4.754903 46 47 48 46 H 0.000000 47 H 1.776155 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321112 0.0729816 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5289482592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4864941546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000022 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3127 1514. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3043 2534. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000000543 0.000001577 0.000000842 2 9 0.000000472 0.000001634 0.000001356 3 9 -0.000001059 0.000000081 -0.000000442 4 8 -0.000000442 0.000000738 -0.000000050 5 7 0.000000923 -0.000001943 0.000001060 6 7 0.000001066 -0.000001107 -0.000000578 7 7 0.000002577 -0.000001272 -0.000000183 8 7 -0.000000030 -0.000000387 -0.000000798 9 7 0.000000388 -0.000003259 -0.000001462 10 6 0.000001482 -0.000000900 -0.000000031 11 6 0.000000859 0.000000003 -0.000000179 12 6 0.000001863 0.000001702 0.000000475 13 6 -0.000000198 0.000000527 0.000000094 14 6 -0.000000615 0.000002112 -0.000000379 15 6 -0.000002001 0.000000999 -0.000000023 16 6 -0.000000832 0.000000816 0.000000683 17 6 0.000000920 0.000000663 0.000000600 18 6 0.000000157 0.000000248 0.000000446 19 6 -0.000000568 -0.000002576 -0.000001034 20 6 -0.000000066 0.000000040 -0.000000740 21 6 -0.000000065 -0.000000312 -0.000000931 22 6 -0.000000164 -0.000000831 0.000000249 23 6 0.000000750 -0.000001970 -0.000000958 24 6 -0.000000252 -0.000002074 -0.000001625 25 6 -0.000001371 -0.000000600 -0.000001313 26 6 -0.000000634 0.000000190 -0.000000721 27 6 -0.000001787 0.000000332 0.000000826 28 6 0.000000117 0.000000090 -0.000000837 29 6 -0.000001279 0.000000677 0.000000339 30 6 -0.000000893 0.000001407 0.000001903 31 6 0.000000649 0.000001091 0.000000016 32 1 0.000001840 -0.000002236 -0.000000504 33 1 0.000001414 0.000000319 0.000000536 34 1 -0.000000566 -0.000000810 0.000000577 35 1 0.000000228 0.000001563 0.000000854 36 1 0.000000139 0.000001126 0.000000303 37 1 0.000001068 -0.000000558 -0.000000128 38 1 0.000000850 -0.000001493 -0.000000535 39 1 -0.000000813 -0.000001980 -0.000001247 40 1 -0.000000986 -0.000000962 -0.000000372 41 1 -0.000000612 -0.000000469 -0.000000367 42 1 -0.000000481 0.000001174 0.000000201 43 1 0.000000180 0.000001999 0.000001387 44 1 0.000001375 0.000000253 0.000001220 45 1 0.000000929 0.000000174 0.000000142 46 1 -0.000001103 0.000000346 -0.000000224 47 1 -0.000001343 0.000002094 0.000000603 48 1 -0.000001544 0.000001764 0.000000950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003259 RMS 0.000001069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001518 RMS 0.000000397 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= 2.29D-10 DEPred=-6.15D-12 R=-3.72D+01 Trust test=-3.72D+01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00046 0.00256 0.00324 0.00625 Eigenvalues --- 0.00880 0.00962 0.01225 0.01297 0.01466 Eigenvalues --- 0.01690 0.01842 0.01919 0.02072 0.02100 Eigenvalues --- 0.02132 0.02155 0.02161 0.02186 0.02210 Eigenvalues --- 0.02216 0.02233 0.02238 0.02248 0.02264 Eigenvalues --- 0.02292 0.02358 0.02476 0.02500 0.02724 Eigenvalues --- 0.03121 0.03234 0.03759 0.04461 0.04629 Eigenvalues --- 0.04914 0.05021 0.05346 0.05475 0.05541 Eigenvalues --- 0.05663 0.05968 0.06271 0.06624 0.06877 Eigenvalues --- 0.08045 0.08388 0.09028 0.09559 0.12143 Eigenvalues --- 0.13483 0.14029 0.15012 0.15436 0.15739 Eigenvalues --- 0.15879 0.15960 0.15971 0.16004 0.16014 Eigenvalues --- 0.16054 0.16074 0.16172 0.17209 0.18254 Eigenvalues --- 0.19087 0.19789 0.20393 0.21479 0.21766 Eigenvalues --- 0.22055 0.22792 0.22876 0.23083 0.23936 Eigenvalues --- 0.24008 0.24362 0.24765 0.25008 0.25045 Eigenvalues --- 0.25171 0.25649 0.26135 0.26836 0.26959 Eigenvalues --- 0.28191 0.29131 0.29682 0.30442 0.30553 Eigenvalues --- 0.32524 0.32841 0.34400 0.34507 0.34601 Eigenvalues --- 0.34711 0.34884 0.35001 0.35141 0.35446 Eigenvalues --- 0.35495 0.35573 0.35583 0.35623 0.35734 Eigenvalues --- 0.35793 0.35878 0.36038 0.36342 0.37244 Eigenvalues --- 0.38165 0.39757 0.41336 0.41857 0.42399 Eigenvalues --- 0.43258 0.44054 0.44976 0.45976 0.46577 Eigenvalues --- 0.47104 0.47320 0.47678 0.47973 0.48363 Eigenvalues --- 0.48801 0.50253 0.51173 0.51590 0.53419 Eigenvalues --- 0.53803 0.54253 0.55519 0.59973 0.63086 Eigenvalues --- 0.64266 0.70804 1.27989 Eigenvalue 1 is 2.74D-08 Eigenvector: D19 D18 D17 D16 D15 1 0.32726 0.32058 0.29038 0.25795 0.25127 D14 D7 D6 D5 D73 1 0.22106 -0.21610 -0.19155 -0.19002 -0.15374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-7.36031907D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01702 0.32630 0.11460 0.05256 0.48952 Iteration 1 RMS(Cart)= 0.00003040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 -0.00001 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 -0.00001 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61945 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86212 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09506 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.09889 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06945 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08148 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11863 0.00000 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3.06866 D32 -1.09832 0.00000 -0.00001 -0.00001 -0.00002 -1.09834 D33 3.07129 0.00000 0.00000 -0.00001 -0.00001 3.07128 D34 -1.08916 0.00000 0.00000 -0.00001 -0.00001 -1.08917 D35 1.02703 0.00000 -0.00001 -0.00001 -0.00001 1.02702 D36 -1.11661 0.00000 0.00000 -0.00001 -0.00001 -1.11662 D37 1.00612 0.00000 0.00000 -0.00001 -0.00001 1.00611 D38 3.12231 0.00000 -0.00001 -0.00001 -0.00001 3.12230 D39 -1.03928 0.00000 -0.00002 0.00000 -0.00002 -1.03930 D40 1.09246 0.00000 -0.00002 0.00000 -0.00001 1.09244 D41 -3.12772 0.00000 -0.00002 0.00000 -0.00002 -3.12774 D42 3.13029 0.00000 -0.00001 0.00000 -0.00001 3.13028 D43 -1.02115 0.00000 -0.00001 0.00000 -0.00001 -1.02116 D44 1.04185 0.00000 -0.00001 0.00000 -0.00001 1.04184 D45 1.02589 0.00000 -0.00002 0.00000 -0.00001 1.02587 D46 -3.12556 0.00000 -0.00002 0.00000 -0.00001 -3.12557 D47 -1.06255 0.00000 -0.00002 0.00000 -0.00001 -1.06257 D48 -0.03020 0.00000 0.00001 0.00000 0.00002 -0.03019 D49 -3.13906 0.00000 0.00001 0.00000 0.00001 -3.13904 D50 2.04236 0.00000 0.00001 0.00000 0.00001 2.04237 D51 -1.06649 0.00000 0.00001 0.00000 0.00001 -1.06648 D52 -2.13191 0.00000 0.00001 0.00000 0.00001 -2.13190 D53 1.04242 0.00000 0.00001 0.00000 0.00001 1.04243 D54 1.00575 0.00000 -0.00002 0.00000 -0.00002 1.00572 D55 3.10260 0.00000 -0.00002 0.00000 -0.00002 3.10258 D56 -1.08941 0.00000 -0.00002 0.00000 -0.00002 -1.08943 D57 -1.13278 0.00000 -0.00002 0.00000 -0.00002 -1.13280 D58 0.96407 0.00000 -0.00002 0.00000 -0.00002 0.96405 D59 3.05525 0.00000 -0.00002 0.00000 -0.00002 3.05523 D60 3.08367 0.00000 -0.00002 0.00000 -0.00002 3.08364 D61 -1.10266 0.00000 -0.00002 0.00000 -0.00002 -1.10268 D62 0.98851 0.00000 -0.00002 0.00000 -0.00002 0.98849 D63 2.36883 0.00000 0.00000 0.00000 0.00000 2.36883 D64 -0.78778 0.00000 0.00001 0.00000 0.00001 -0.78777 D65 -1.76583 0.00000 0.00000 0.00000 0.00000 -1.76583 D66 1.36075 0.00000 0.00001 0.00000 0.00001 1.36076 D67 0.30882 0.00000 0.00000 0.00000 0.00000 0.30882 D68 -2.84779 0.00000 0.00001 0.00000 0.00001 -2.84778 D69 -0.01463 0.00000 0.00000 0.00000 -0.00001 -0.01464 D70 3.13797 0.00000 -0.00001 0.00000 -0.00002 3.13796 D71 3.10398 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02661 0.00000 -0.00001 0.00000 -0.00001 -0.02662 D73 2.83224 0.00000 -0.00001 0.00000 -0.00001 2.83223 D74 -0.30743 0.00000 -0.00001 0.00000 -0.00001 -0.30744 D75 -0.32087 0.00000 0.00000 0.00000 0.00000 -0.32087 D76 2.82265 0.00000 0.00000 0.00000 0.00000 2.82265 D77 3.13188 0.00000 0.00000 0.00000 0.00000 3.13189 D78 -0.02870 0.00000 0.00000 0.00000 0.00000 -0.02869 D79 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D80 3.11099 0.00000 0.00000 0.00000 0.00000 3.11099 D81 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D82 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D83 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D84 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00001 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 -0.00001 0.00000 -0.00001 0.00237 D95 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10910 D102 0.02650 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00152 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10792 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13956 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14064 0.00000 0.00001 0.00000 0.00001 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00097 0.00000 0.00000 0.00000 0.00001 -0.00096 D116 3.13985 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 -0.00001 0.00060 D118 3.14120 0.00000 -0.00001 0.00000 -0.00001 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00001 0.00000 0.00001 -0.00869 D124 -3.13976 0.00000 0.00001 0.00000 0.00000 -3.13976 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 0.000030 0.000004 NO Predicted change in Energy=-1.210690D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992420 7.926274 6.674481 2 9 0 -2.012818 10.810205 2.836189 3 9 0 2.405679 9.478103 -0.005481 4 8 0 1.073158 8.394349 4.464419 5 7 0 1.118381 11.165198 5.087067 6 7 0 2.145372 10.901982 5.926433 7 7 0 2.710401 12.537561 4.470313 8 7 0 -0.510282 7.358254 6.485305 9 7 0 3.788295 4.284567 11.982181 10 6 0 3.071109 11.749457 5.517641 11 6 0 1.475789 12.135509 4.227544 12 6 0 -0.105456 10.395135 5.143029 13 6 0 -0.065147 9.168716 4.190190 14 6 0 -1.364594 8.317172 4.369812 15 6 0 -1.370804 7.101474 3.431839 16 6 0 -1.497899 7.857760 5.798252 17 6 0 -2.208668 7.236071 8.038986 18 6 0 -0.890098 7.008177 7.764557 19 6 0 2.997598 4.747248 11.271069 20 6 0 0.110572 6.431330 8.681484 21 6 0 -0.107799 6.401575 10.064132 22 6 0 0.833108 5.847191 10.916911 23 6 0 2.017937 5.319331 10.391281 24 6 0 2.251963 5.351884 9.012388 25 6 0 1.301720 5.905077 8.168322 26 6 0 0.058988 9.653601 2.748375 27 6 0 1.184423 9.329538 1.992910 28 6 0 1.307921 9.805455 0.697713 29 6 0 0.345562 10.605359 0.104148 30 6 0 -0.782873 10.935015 0.846547 31 6 0 -0.904610 10.458185 2.140361 32 1 0 4.038765 11.805459 5.995685 33 1 0 0.814030 12.512957 3.461323 34 1 0 0.913097 7.954410 5.318292 35 1 0 -2.220338 8.953366 4.133336 36 1 0 -2.756997 7.022390 8.944266 37 1 0 -1.011018 6.829451 10.485055 38 1 0 0.658664 5.829545 11.986523 39 1 0 3.171175 4.943557 8.608238 40 1 0 1.476988 5.926929 7.099244 41 1 0 1.959535 8.711326 2.425279 42 1 0 0.477164 10.960371 -0.910686 43 1 0 -1.567716 11.557581 0.433973 44 1 0 -0.945211 11.045644 4.896458 45 1 0 -0.213827 10.059726 6.174858 46 1 0 -0.489622 6.482500 3.612903 47 1 0 -2.265658 6.497505 3.598668 48 1 0 -1.362901 7.423536 2.388146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899914 0.000000 3 F 8.727516 5.419659 0.000000 4 O 4.651063 4.243906 4.788543 0.000000 5 N 5.468930 3.872580 5.517017 2.840307 0.000000 6 N 5.984256 5.181560 6.105964 3.094406 1.352231 7 N 7.657969 5.287997 5.430089 4.454976 2.190501 8 N 2.553320 5.243055 7.424748 2.768528 4.370405 9 N 9.349428 12.644604 13.137293 8.987714 10.100204 10 C 7.260950 5.823975 6.008887 4.044482 2.083243 11 C 6.608331 3.982797 5.083798 3.770212 1.344627 12 C 4.095751 3.021890 5.801199 2.419254 1.447034 13 C 4.035379 2.884654 4.878971 1.403775 2.488186 14 C 2.848529 2.997901 5.891172 2.440807 3.845891 15 C 3.718152 3.810730 5.632527 2.951389 5.044767 16 C 1.733800 4.213774 7.179607 2.945738 4.276664 17 C 1.718290 6.315211 9.541088 4.988939 5.934739 18 C 2.539867 6.324929 8.794099 4.082493 5.337018 19 C 8.192383 11.533036 12.243037 7.958348 9.108426 20 C 3.986411 7.605971 9.487555 4.750120 6.028683 21 C 4.704836 8.678034 10.824958 6.059917 6.997628 22 C 6.079100 9.900953 11.617020 6.941202 7.896180 23 C 6.761245 10.172320 11.204391 6.743592 7.944687 24 C 6.292602 9.280467 9.918230 5.597338 7.105475 25 C 4.975584 7.967313 8.988676 4.468513 6.098903 26 C 5.263938 2.374410 3.622359 2.357767 2.979383 27 C 6.429018 3.622961 2.346722 2.644867 3.598308 28 C 7.599079 4.075526 1.344140 4.029195 4.599050 29 C 7.841485 3.614964 2.350916 4.942664 5.073475 30 C 6.920941 2.342438 3.607688 4.794667 4.652930 31 C 5.597121 1.355072 4.064876 3.684051 3.643547 32 H 8.058933 6.898884 6.640598 4.772345 3.124766 33 H 6.771344 3.358753 4.874671 4.246914 2.133571 34 H 4.134380 4.783030 5.735155 0.973788 3.225642 35 H 2.847533 2.274534 6.229381 3.356967 4.116897 36 H 2.454456 7.225645 10.619874 6.051560 6.859985 37 H 4.432770 8.680735 11.346388 6.560545 7.243709 38 H 6.778235 10.755110 12.655915 7.958144 8.734015 39 H 7.115189 9.726658 9.764437 5.786265 7.437837 40 H 4.914611 7.361981 7.996901 3.632291 5.622892 41 H 6.572204 4.511510 2.587583 2.245937 3.716739 42 H 8.875726 4.501292 2.595320 5.985937 6.035409 43 H 7.359355 2.554863 4.506131 5.764091 5.387055 44 H 4.133146 2.332364 6.141227 3.360036 2.075822 45 H 3.538618 3.866044 6.737706 2.712086 2.044538 46 H 4.209719 4.653219 5.518071 2.611997 5.165898 47 H 3.468455 4.386877 6.610238 3.936398 5.954360 48 H 4.613106 3.477451 4.914559 3.344813 5.238413 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463501 6.423256 0.000000 9 N 9.119291 11.211687 7.625022 0.000000 10 C 1.319968 1.359454 5.748513 9.900970 0.000000 11 C 2.203668 1.320928 5.644832 11.274722 2.087686 12 C 2.436564 3.601609 3.344882 9.963651 3.473484 13 C 3.302294 4.373929 2.956936 9.970910 4.272991 14 C 4.628625 5.867484 2.474810 10.038044 5.724820 15 C 5.747204 6.876460 3.182780 10.375915 6.759061 16 C 4.749436 6.432243 1.302665 8.885524 6.008318 17 C 6.071199 8.064643 2.305075 7.760395 7.389444 18 C 5.268254 7.374939 1.379602 6.862490 6.574156 19 C 8.195864 10.345132 6.482755 1.159722 9.063017 20 C 5.631824 7.859970 2.463300 5.387842 6.859822 21 C 6.515444 8.768318 3.726290 4.831168 7.705575 22 C 7.223422 9.478603 4.871051 3.508521 8.306474 23 C 7.149623 9.361635 5.079936 2.595354 8.136833 24 C 6.351227 8.513200 4.247548 3.509865 7.335749 25 C 5.541379 7.723309 2.868383 4.832663 6.656848 26 C 4.001438 4.279286 4.422367 11.313594 4.597208 27 C 4.343801 4.330998 5.190337 11.489883 4.673256 28 C 5.407699 4.864552 6.541474 12.805143 5.488140 29 C 6.101335 5.328157 7.210778 13.888574 6.167939 30 C 5.863527 5.282310 6.683047 13.752322 6.110288 31 C 4.881975 4.777110 5.351972 12.529897 5.373988 32 H 2.099049 2.151113 6.380532 9.615856 1.080750 33 H 3.231791 2.148229 6.121211 12.213012 3.147345 34 H 3.252156 4.995462 1.934768 8.132769 4.370256 35 H 5.106047 6.105095 3.316690 10.931867 6.142787 36 H 6.942030 8.962467 3.347689 7.717865 8.249469 37 H 6.879633 9.088928 4.065510 5.634822 8.096013 38 H 8.041431 10.281076 5.828103 3.490210 9.094596 39 H 6.614165 8.660463 4.887814 3.492649 7.475431 40 H 5.154937 7.220321 2.524847 5.646465 6.240555 41 H 4.134197 4.402958 4.941114 10.689945 4.475326 42 H 7.037934 6.035729 8.285589 14.891473 6.976718 43 H 6.662127 5.962775 7.441178 14.660992 6.884707 44 H 3.260857 3.971262 4.038619 10.877762 4.124567 45 H 2.517325 4.194788 2.735364 9.115615 3.752057 46 H 5.641581 6.902106 3.003009 9.652786 6.636842 47 H 6.653953 7.874211 3.486388 10.575004 7.729589 48 H 6.076762 6.861520 4.185443 11.332848 6.940301 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 C 3.343313 1.553587 0.000000 14 C 4.761062 2.549750 1.563955 0.000000 15 C 5.837615 3.921413 2.559946 1.535498 0.000000 16 C 5.441423 2.967573 2.521358 1.506410 2.487576 17 C 7.218504 4.773862 4.810720 3.917152 4.684649 18 C 6.663138 4.354257 4.257296 3.669183 4.360302 19 C 10.320540 8.892719 8.892055 8.910692 9.277869 20 C 7.364716 5.317808 5.262687 4.931838 5.495666 21 C 8.333757 6.337648 6.493234 6.137942 6.787662 22 C 9.203456 7.409616 7.555671 7.334522 7.902959 23 C 9.205751 7.603732 7.590160 7.529054 7.943138 24 C 8.337551 6.779657 6.571971 6.589836 6.879538 25 C 7.374165 5.594029 5.324021 5.230307 5.568485 26 C 3.217940 2.512227 1.526222 2.538047 3.004126 27 C 3.598882 3.566867 2.532850 3.629330 3.682930 28 C 4.232853 4.701723 3.806331 4.779293 4.686420 29 C 4.541053 5.063391 4.350674 5.133841 5.128026 30 C 4.239561 4.382935 3.849012 4.427742 4.661055 31 C 3.582743 3.107834 2.563050 3.125056 3.626673 32 H 3.131150 4.459889 5.201377 6.633845 7.613424 33 H 1.080503 2.856354 3.533857 4.814184 5.835967 34 H 4.357515 2.650529 1.924607 2.493810 3.082598 35 H 4.878141 2.751527 2.166669 1.092228 2.154834 36 H 8.142968 5.731970 5.869754 4.953875 5.684596 37 H 8.572917 6.486246 6.781752 6.303533 7.067624 38 H 10.031681 8.262076 8.512154 8.264148 8.883646 39 H 8.590051 7.243182 6.917000 7.065319 7.216737 40 H 6.840550 5.127940 4.620601 4.608432 4.789503 41 H 3.899641 3.805991 2.724601 3.871227 3.833529 42 H 5.364663 6.107897 5.433514 6.185648 6.096195 43 H 4.897765 5.066033 4.698250 5.102189 5.374278 44 H 2.737973 1.090480 2.190020 2.810302 4.228796 45 H 3.309940 1.090374 2.180576 2.760245 4.196904 46 H 6.016406 4.218718 2.780143 2.168988 1.091969 47 H 6.795660 4.716253 3.511056 2.172042 1.092416 48 H 5.800365 4.242753 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735406 6.614062 5.702773 0.000000 20 C 3.596513 2.537575 1.474737 4.228121 0.000000 21 C 4.717053 3.035005 2.503598 3.719810 1.400103 22 C 5.972994 4.411785 3.775535 2.453634 2.420829 23 C 6.316696 5.203016 4.267148 1.435633 2.792489 24 C 5.538190 4.939120 3.764696 2.454220 2.420797 25 C 4.155487 3.756474 2.486750 3.720701 1.399683 26 C 3.866612 6.243178 5.749879 10.263725 6.751849 27 C 4.882788 7.242286 6.557764 10.505676 7.368160 28 C 6.138538 8.535949 7.911785 11.842143 8.749798 29 C 6.585626 8.990987 8.552686 12.886073 9.541930 30 C 5.873682 8.212567 7.955527 12.698468 9.081170 31 C 4.527071 6.846631 6.598056 11.454775 7.748060 32 H 6.802791 8.005299 7.101867 8.873108 7.178125 33 H 5.698869 7.611651 7.191973 11.227927 8.045564 34 H 2.460204 4.202809 3.182936 7.075775 3.778211 35 H 2.119956 4.266537 4.328864 9.791094 5.699074 36 H 3.490068 1.079748 2.208444 6.611025 2.939618 37 H 4.822924 2.753718 2.729043 4.585018 2.160864 38 H 6.859965 5.077692 4.648960 2.674669 3.403797 39 H 6.179713 5.875575 4.633400 2.675694 3.403840 40 H 3.777650 4.022565 2.686045 4.594348 2.150580 41 H 4.905035 7.145908 6.287210 9.748820 6.910654 42 H 7.650943 10.058864 9.630633 13.905059 10.613968 43 H 6.516827 8.770546 8.654114 13.589164 9.854772 44 H 3.358765 5.097514 4.952794 9.790363 6.060774 45 H 2.576690 3.927772 3.506628 8.031628 4.421952 46 H 2.771951 4.807618 4.203920 8.591816 5.104249 47 H 2.697761 4.501682 4.416738 9.467365 5.611226 48 H 3.440291 5.716857 5.413120 10.250990 6.539243 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426043 1.398990 0.000000 25 C 2.413991 2.788851 2.407823 1.386157 0.000000 26 C 8.007733 9.045054 9.002077 7.908968 6.706089 27 C 8.682594 9.585821 9.343936 8.138455 7.062323 28 C 10.065808 10.969290 10.704891 9.479417 8.427514 29 C 10.820288 11.823439 11.686061 10.516183 9.382845 30 C 10.294255 11.397788 11.422889 10.347103 9.124373 31 C 8.937401 10.065225 10.150211 9.124857 7.869879 32 H 7.933992 8.366341 8.091654 7.344508 6.857571 33 H 9.044105 10.000929 10.060912 9.174036 8.127592 34 H 5.096717 5.982583 5.822330 4.712966 3.531779 35 H 6.793291 8.061559 8.386361 7.535071 6.162635 36 H 2.942407 4.261604 5.272026 5.280616 4.280614 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407673 3.872710 39 H 3.872611 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872405 3.391063 2.142752 1.083570 41 H 8.243840 9.032160 8.658304 7.400093 6.425752 42 H 11.898380 12.890437 12.725163 11.535703 10.424216 43 H 11.020695 12.176391 12.284977 11.255658 10.000231 44 H 6.998106 8.150594 8.471363 7.718919 6.494553 45 H 5.340390 6.428732 6.725350 6.024573 4.850968 46 H 6.463025 7.449950 7.320329 6.160277 4.928911 47 H 6.816728 7.973828 8.116456 7.143508 5.827425 48 H 7.844772 8.946908 8.939123 7.825572 6.543421 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381067 1.390394 0.000000 31 C 1.394832 2.379001 2.720769 2.393899 1.384247 32 H 5.569034 5.504512 6.286973 7.056216 7.107706 33 H 3.042088 3.525277 3.900261 3.889603 3.446310 34 H 3.197065 3.608707 4.993196 5.876812 5.635319 35 H 2.757493 4.039224 4.997817 5.054432 4.098319 36 H 7.296718 8.317396 9.605970 10.030515 9.207543 37 H 8.305236 9.120687 10.489335 11.129287 10.478957 38 H 10.016306 10.601824 11.986102 12.810045 12.338675 39 H 8.136843 8.182089 9.470278 10.599982 10.572412 40 H 5.901598 6.143126 7.486732 8.491124 8.323708 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409951 3.868944 3.377691 2.162440 1.083413 44 H 2.749629 3.988854 4.923834 4.982588 4.054673 45 H 3.461235 4.469560 5.690298 6.120796 5.429626 46 H 3.332306 3.678646 4.771953 5.477852 5.250106 47 H 4.010974 4.743620 5.668205 5.992045 5.428104 48 H 2.669217 3.205919 3.957827 4.273112 3.878588 31 32 33 34 35 31 C 0.000000 32 H 6.412146 0.000000 33 H 2.986762 4.162026 0.000000 34 H 4.435334 5.005920 4.923260 0.000000 35 H 2.822688 7.125949 4.725428 3.495775 0.000000 36 H 7.844052 8.817838 8.541734 5.242703 5.211690 37 H 9.100162 8.391389 9.217692 5.627005 6.805718 38 H 10.991589 9.111903 10.833797 7.003220 8.928575 39 H 9.426376 7.393499 9.452125 4.998789 8.072901 40 H 7.127047 6.506739 7.553128 2.756890 5.623713 41 H 3.366901 5.161846 4.103409 3.168198 4.521878 42 H 3.386795 7.816466 4.651716 6.930080 6.061910 43 H 2.135449 7.901057 3.968665 6.556969 4.570901 44 H 2.818302 5.160004 2.703248 3.631388 2.566306 45 H 4.112556 4.600459 3.799750 2.536931 3.068865 46 H 4.259891 7.383619 6.171620 2.653769 3.061276 47 H 4.434647 8.582879 6.759364 3.896686 2.513797 48 H 3.079046 7.835406 5.638523 3.748033 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.727044 2.458059 0.000000 39 H 6.291080 4.956791 4.302383 0.000000 40 H 4.746658 4.297492 4.956272 2.472722 0.000000 41 H 8.221640 8.793499 10.070467 7.341194 5.461837 42 H 11.094484 12.212375 13.881510 11.578845 9.512842 43 H 9.716349 11.121572 13.085433 11.533473 9.241228 44 H 5.987812 7.000930 8.947017 8.243628 6.076229 45 H 4.833503 5.444997 7.240934 6.599603 4.559973 46 H 5.818582 6.900630 8.477170 6.381469 4.041136 47 H 5.393730 7.007612 8.908082 7.554449 5.156257 48 H 6.714695 8.126297 9.937624 8.086883 5.700811 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519187 0.000000 44 H 4.471389 5.979411 4.534685 0.000000 45 H 4.538835 7.175902 6.085585 1.772361 0.000000 46 H 3.518023 6.438080 6.084763 4.762075 4.408653 47 H 4.912239 6.911912 6.008892 4.910540 4.851410 48 H 3.563476 5.174682 4.577234 4.425581 4.754899 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321110 0.0729818 0.0655299 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5296383912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4871843168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000025 -0.000009 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3603 3436. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2261 2152. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000061 0.000001419 0.000000917 2 9 0.000000367 0.000001639 0.000001228 3 9 -0.000000936 -0.000000099 -0.000000590 4 8 0.000000060 -0.000000314 -0.000000217 5 7 0.000000580 -0.000000383 -0.000000285 6 7 0.000002652 -0.000001499 0.000000974 7 7 0.000001343 -0.000001934 0.000000327 8 7 -0.000000353 0.000000620 -0.000000368 9 7 -0.000000084 -0.000003158 -0.000001828 10 6 0.000001613 -0.000000601 -0.000001178 11 6 0.000002345 0.000000801 0.000000234 12 6 0.000000312 -0.000000443 0.000000316 13 6 -0.000000429 0.000000726 0.000000470 14 6 -0.000000348 0.000001076 0.000000433 15 6 -0.000001655 0.000001529 0.000000472 16 6 -0.000000159 0.000000697 0.000000555 17 6 -0.000000076 0.000001027 0.000000466 18 6 0.000000036 0.000000140 0.000000365 19 6 -0.000000218 -0.000002394 -0.000001531 20 6 -0.000000069 -0.000000341 -0.000000313 21 6 0.000000239 -0.000000591 -0.000000358 22 6 0.000000287 -0.000001325 -0.000000565 23 6 -0.000000268 -0.000001737 -0.000000965 24 6 -0.000000681 -0.000001584 -0.000001319 25 6 -0.000000329 -0.000000961 -0.000000886 26 6 -0.000000156 0.000000553 0.000000348 27 6 -0.000000280 0.000000124 -0.000000571 28 6 -0.000001427 0.000000531 0.000000301 29 6 -0.000000362 0.000001011 0.000000263 30 6 0.000000039 0.000001279 0.000000562 31 6 -0.000000458 0.000001292 0.000000664 32 1 0.000001672 -0.000002147 -0.000000650 33 1 0.000001574 0.000000056 0.000000706 34 1 -0.000000514 -0.000000392 -0.000000230 35 1 -0.000000175 0.000001453 0.000000839 36 1 0.000000281 0.000000883 0.000000878 37 1 0.000000710 -0.000000219 0.000000151 38 1 0.000000630 -0.000001388 -0.000000603 39 1 -0.000000858 -0.000002077 -0.000001539 40 1 -0.000000858 -0.000000880 -0.000000789 41 1 -0.000000831 -0.000000239 -0.000000403 42 1 -0.000000718 0.000001076 0.000000532 43 1 -0.000000054 0.000001894 0.000001206 44 1 0.000001063 0.000000732 0.000000804 45 1 0.000000973 0.000000277 0.000000549 46 1 -0.000001521 0.000000705 -0.000000089 47 1 -0.000001546 0.000001758 0.000000403 48 1 -0.000001476 0.000001406 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 RMS 0.000000997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001365 RMS 0.000000195 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= -1.36D-10 DEPred=-1.21D-10 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00251 0.00274 0.00541 0.00572 Eigenvalues --- 0.01036 0.01308 0.01406 0.01527 0.01697 Eigenvalues --- 0.01846 0.01977 0.02020 0.02100 0.02109 Eigenvalues --- 0.02142 0.02157 0.02168 0.02188 0.02209 Eigenvalues --- 0.02218 0.02243 0.02256 0.02274 0.02288 Eigenvalues --- 0.02364 0.02484 0.02522 0.02626 0.02804 Eigenvalues --- 0.03377 0.03680 0.04054 0.04511 0.04974 Eigenvalues --- 0.05327 0.05407 0.05496 0.05679 0.05940 Eigenvalues --- 0.06150 0.06433 0.06893 0.06897 0.07903 Eigenvalues --- 0.08372 0.09271 0.09489 0.09855 0.12329 Eigenvalues --- 0.13636 0.14545 0.14966 0.15277 0.15681 Eigenvalues --- 0.15935 0.15969 0.15985 0.16005 0.16014 Eigenvalues --- 0.16056 0.16080 0.16147 0.17956 0.18958 Eigenvalues --- 0.19528 0.20422 0.20831 0.21781 0.21971 Eigenvalues --- 0.22240 0.22840 0.23112 0.23380 0.23954 Eigenvalues --- 0.24033 0.24639 0.24810 0.25018 0.25129 Eigenvalues --- 0.25274 0.25745 0.26051 0.27430 0.28165 Eigenvalues --- 0.28602 0.30026 0.30262 0.30999 0.32140 Eigenvalues --- 0.33098 0.33168 0.34388 0.34488 0.34617 Eigenvalues --- 0.34786 0.34929 0.35075 0.35204 0.35359 Eigenvalues --- 0.35489 0.35509 0.35591 0.35637 0.35669 Eigenvalues --- 0.35856 0.35974 0.36216 0.36743 0.37050 Eigenvalues --- 0.38887 0.39755 0.40914 0.42214 0.42506 Eigenvalues --- 0.43383 0.44307 0.45221 0.45973 0.46528 Eigenvalues --- 0.47094 0.47349 0.47803 0.48181 0.48727 Eigenvalues --- 0.49158 0.50159 0.51465 0.51535 0.53313 Eigenvalues --- 0.53771 0.54147 0.55974 0.59726 0.61886 Eigenvalues --- 0.64191 0.68342 1.28002 Eigenvalue 1 is 7.67D-08 Eigenvector: D19 D18 D17 D7 D5 1 -0.29797 -0.28206 -0.23335 0.22992 0.19814 D6 D16 D70 D15 D29 1 0.19306 -0.18036 0.16513 -0.16445 -0.16187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-2.28469315D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.10507 0.04694 0.33225 0.38271 0.13303 Iteration 1 RMS(Cart)= 0.00001018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86213 0.00000 0.00000 0.00000 0.00000 1.86213 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89625 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023 A44 2.24674 0.00000 0.00000 0.00000 0.00000 2.24674 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07665 0.00000 0.00000 0.00000 0.00000 2.07664 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06945 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11863 0.00000 0.00000 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3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10910 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10792 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.193207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992421 7.926273 6.674484 2 9 0 -2.012818 10.810200 2.836186 3 9 0 2.405687 9.478105 -0.005474 4 8 0 1.073159 8.394351 4.464426 5 7 0 1.118381 11.165207 5.087059 6 7 0 2.145381 10.901995 5.926418 7 7 0 2.710393 12.537574 4.470291 8 7 0 -0.510281 7.358259 6.485309 9 7 0 3.788285 4.284542 11.982179 10 6 0 3.071112 11.749472 5.517617 11 6 0 1.475779 12.135520 4.227534 12 6 0 -0.105455 10.395140 5.143029 13 6 0 -0.065145 9.168718 4.190194 14 6 0 -1.364593 8.317175 4.369817 15 6 0 -1.370803 7.101476 3.431846 16 6 0 -1.497899 7.857764 5.798257 17 6 0 -2.208669 7.236069 8.038989 18 6 0 -0.890098 7.008179 7.764561 19 6 0 2.997591 4.747230 11.271069 20 6 0 0.110572 6.431330 8.681486 21 6 0 -0.107802 6.401568 10.064134 22 6 0 0.833103 5.847180 10.916912 23 6 0 2.017933 5.319321 10.391281 24 6 0 2.251961 5.351881 9.012389 25 6 0 1.301721 5.905080 8.168324 26 6 0 0.058990 9.653600 2.748378 27 6 0 1.184428 9.329539 1.992914 28 6 0 1.307926 9.805455 0.697717 29 6 0 0.345566 10.605355 0.104149 30 6 0 -0.782872 10.935008 0.846546 31 6 0 -0.904609 10.458180 2.140360 32 1 0 4.038772 11.805476 5.995652 33 1 0 0.814014 12.512966 3.461318 34 1 0 0.913095 7.954411 5.318298 35 1 0 -2.220337 8.953368 4.133340 36 1 0 -2.756997 7.022384 8.944269 37 1 0 -1.011021 6.829442 10.485058 38 1 0 0.658657 5.829528 11.986524 39 1 0 3.171175 4.943556 8.608239 40 1 0 1.476991 5.926937 7.099247 41 1 0 1.959541 8.711331 2.425287 42 1 0 0.477169 10.960366 -0.910685 43 1 0 -1.567716 11.557572 0.433970 44 1 0 -0.945213 11.045645 4.896459 45 1 0 -0.213820 10.059735 6.174860 46 1 0 -0.489620 6.482502 3.612912 47 1 0 -2.265656 6.497507 3.598676 48 1 0 -1.362899 7.423535 2.388152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899917 0.000000 3 F 8.727520 5.419659 0.000000 4 O 4.651064 4.243907 4.788545 0.000000 5 N 5.468940 3.872579 5.517007 2.840310 0.000000 6 N 5.984274 5.181561 6.105945 3.094407 1.352232 7 N 7.657979 5.287991 5.430071 4.454982 2.190501 8 N 2.553320 5.243054 7.424749 2.768527 4.370412 9 N 9.349428 12.644611 13.137294 8.987716 10.100228 10 C 7.260966 5.823972 6.008863 4.044486 2.083244 11 C 6.608339 3.982793 5.083792 3.770221 1.344628 12 C 4.095758 3.021893 5.801196 2.419254 1.447035 13 C 4.035382 2.884654 4.878972 1.403776 2.488186 14 C 2.848529 2.997898 5.891175 2.440808 3.845892 15 C 3.718149 3.810725 5.632532 2.951389 5.044767 16 C 1.733800 4.213773 7.179609 2.945738 4.276670 17 C 1.718290 6.315214 9.541090 4.988939 5.934752 18 C 2.539867 6.324930 8.794099 4.082492 5.337030 19 C 8.192383 11.533042 12.243037 7.958349 9.108449 20 C 3.986411 7.605973 9.487554 4.750118 6.028696 21 C 4.704835 8.678039 10.824958 6.059916 6.997647 22 C 6.079100 9.900958 11.617021 6.941202 7.896201 23 C 6.761244 10.172324 11.204391 6.743591 7.944706 24 C 6.292602 9.280467 9.918226 5.597335 7.105489 25 C 4.975583 7.967312 8.988672 4.468509 6.098913 26 C 5.263942 2.374410 3.622359 2.357768 2.979379 27 C 6.429022 3.622961 2.346722 2.644868 3.598301 28 C 7.599083 4.075525 1.344141 4.029197 4.599041 29 C 7.841489 3.614964 2.350916 4.942666 5.073467 30 C 6.920944 2.342438 3.607688 4.794669 4.652925 31 C 5.597124 1.355072 4.064876 3.684052 3.643544 32 H 8.058952 6.898880 6.640567 4.772346 3.124767 33 H 6.771347 3.358748 4.874674 4.246925 2.133571 34 H 4.134379 4.783030 5.735157 0.973789 3.225651 35 H 2.847534 2.274532 6.229385 3.356968 4.116898 36 H 2.454457 7.225650 10.619876 6.051560 6.860000 37 H 4.432770 8.680741 11.346390 6.560545 7.243728 38 H 6.778235 10.755117 12.655917 7.958145 8.734038 39 H 7.115189 9.726658 9.764433 5.786263 7.437850 40 H 4.914611 7.361977 7.996895 3.632284 5.622897 41 H 6.572209 4.511511 2.587583 2.245938 3.716732 42 H 8.875730 4.501292 2.595320 5.985939 6.035400 43 H 7.359357 2.554863 4.506132 5.764092 5.387050 44 H 4.133149 2.332368 6.141226 3.360035 2.075823 45 H 3.538631 3.866049 6.737703 2.712085 2.044539 46 H 4.209716 4.653214 5.518076 2.611996 5.165898 47 H 3.468451 4.386871 6.610243 3.936398 5.954361 48 H 4.613104 3.477445 4.914565 3.344813 5.238412 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463515 6.423266 0.000000 9 N 9.119323 11.211727 7.625023 0.000000 10 C 1.319968 1.359453 5.748527 9.901014 0.000000 11 C 2.203669 1.320927 5.644839 11.274752 2.087685 12 C 2.436567 3.601610 3.344883 9.963663 3.473486 13 C 3.302294 4.373929 2.956935 9.970914 4.272991 14 C 4.628630 5.867484 2.474809 10.038044 5.724822 15 C 5.747206 6.876459 3.182778 10.375909 6.759062 16 C 4.749448 6.432250 1.302665 8.885524 6.008329 17 C 6.071221 8.064659 2.305075 7.760394 7.389467 18 C 5.268273 7.374955 1.379602 6.862490 6.574177 19 C 8.195894 10.345169 6.482757 1.159722 9.063058 20 C 5.631846 7.859990 2.463300 5.387842 6.859847 21 C 6.515472 8.768345 3.726290 4.831168 7.705608 22 C 7.223452 9.478634 4.871052 3.508522 8.306511 23 C 7.149650 9.361666 5.079936 2.595355 8.136869 24 C 6.351247 8.513224 4.247548 3.509865 7.335776 25 C 5.541395 7.723327 2.868383 4.832663 6.656870 26 C 4.001432 4.279279 4.422366 11.313598 4.597200 27 C 4.343788 4.330987 5.190337 11.489886 4.673241 28 C 5.407684 4.864535 6.541473 12.805145 5.488120 29 C 6.101323 5.328140 7.210778 13.888577 6.167920 30 C 5.863519 5.282296 6.683046 13.752327 6.110274 31 C 4.881971 4.777101 5.351971 12.529902 5.373979 32 H 2.099048 2.151112 6.380548 9.615909 1.080750 33 H 3.231792 2.148228 6.121216 12.213038 3.147344 34 H 3.252167 4.995475 1.934765 8.132771 4.370269 35 H 5.106051 6.105093 3.316689 10.931868 6.142788 36 H 6.942054 8.962485 3.347689 7.717862 8.249495 37 H 6.879663 9.088955 4.065510 5.634823 8.096047 38 H 8.041464 10.281111 5.828104 3.490210 9.094638 39 H 6.614182 8.660487 4.887815 3.492649 7.475457 40 H 5.154946 7.220333 2.524847 5.646465 6.240568 41 H 4.134182 4.402949 4.941114 10.689946 4.475310 42 H 7.037920 6.035709 8.285588 14.891476 6.976696 43 H 6.662120 5.962760 7.441176 14.660997 6.884694 44 H 3.260861 3.971262 4.038617 10.877772 4.124569 45 H 2.517331 4.194790 2.735369 9.115626 3.752061 46 H 5.641583 6.902107 3.003006 9.652779 6.636843 47 H 6.653957 7.874210 3.486386 10.574996 7.729590 48 H 6.076761 6.861516 4.185441 11.332843 6.940298 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343315 1.553586 0.000000 14 C 4.761063 2.549750 1.563955 0.000000 15 C 5.837615 3.921412 2.559946 1.535497 0.000000 16 C 5.441428 2.967575 2.521359 1.506410 2.487574 17 C 7.218516 4.773869 4.810722 3.917152 4.684645 18 C 6.663150 4.354262 4.257297 3.669183 4.360298 19 C 10.320568 8.892730 8.892058 8.910692 9.277864 20 C 7.364731 5.317812 5.262687 4.931837 5.495661 21 C 8.333777 6.337657 6.493236 6.137941 6.787657 22 C 9.203479 7.409626 7.555674 7.334521 7.902954 23 C 9.205774 7.603740 7.590162 7.529053 7.943132 24 C 8.337569 6.779661 6.571970 6.589834 6.879532 25 C 7.374178 5.594031 5.324019 5.230305 5.568480 26 C 3.217938 2.512226 1.526222 2.538047 3.004126 27 C 3.598880 3.566865 2.532851 3.629333 3.682933 28 C 4.232846 4.701720 3.806331 4.779294 4.686422 29 C 4.541045 5.063391 4.350675 5.133842 5.128027 30 C 4.239554 4.382936 3.849012 4.427741 4.661052 31 C 3.582738 3.107836 2.563051 3.125054 3.626670 32 H 3.131150 4.459891 5.201376 6.633848 7.613423 33 H 1.080503 2.856355 3.533861 4.814183 5.835967 34 H 4.357528 2.650532 1.924608 2.493808 3.082594 35 H 4.878139 2.751528 2.166670 1.092228 2.154833 36 H 8.142981 5.731979 5.869757 4.953875 5.684592 37 H 8.572937 6.486256 6.781755 6.303533 7.067619 38 H 10.031707 8.262087 8.512158 8.264148 8.883640 39 H 8.590069 7.243186 6.916999 7.065317 7.216732 40 H 6.840558 5.127939 4.620597 4.608429 4.789499 41 H 3.899640 3.805988 2.724602 3.871230 3.833534 42 H 5.364654 6.107896 5.433514 6.185649 6.096196 43 H 4.897756 5.066033 4.698250 5.102188 5.374274 44 H 2.737972 1.090480 2.190019 2.810299 4.228792 45 H 3.309941 1.090374 2.180577 2.760249 4.196907 46 H 6.016408 4.218717 2.780142 2.168988 1.091969 47 H 6.795660 4.716253 3.511056 2.172042 1.092416 48 H 5.800364 4.242752 2.824391 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735407 6.614062 5.702773 0.000000 20 C 3.596513 2.537575 1.474736 4.228122 0.000000 21 C 4.717052 3.035004 2.503598 3.719811 1.400103 22 C 5.972994 4.411784 3.775535 2.453635 2.420829 23 C 6.316695 5.203016 4.267148 1.435634 2.792488 24 C 5.538190 4.939119 3.764696 2.454221 2.420797 25 C 4.155486 3.756474 2.486750 3.720701 1.399683 26 C 3.866613 6.243180 5.749880 10.263728 6.751849 27 C 4.882790 7.242289 6.557765 10.505678 7.368160 28 C 6.138539 8.535951 7.911785 11.842144 8.749797 29 C 6.585628 8.990989 8.552687 12.886076 9.541930 30 C 5.873682 8.212569 7.955528 12.698472 9.081170 31 C 4.527071 6.846634 6.598057 11.454779 7.748061 32 H 6.802803 8.005325 7.101892 8.873158 7.178155 33 H 5.698871 7.611657 7.191980 11.227950 8.045575 34 H 2.460203 4.202807 3.182934 7.075777 3.778208 35 H 2.119956 4.266538 4.328864 9.791095 5.699074 36 H 3.490068 1.079748 2.208444 6.611022 2.939617 37 H 4.822924 2.753718 2.729043 4.585019 2.160864 38 H 6.859965 5.077692 4.648960 2.674669 3.403797 39 H 6.179713 5.875575 4.633400 2.675694 3.403840 40 H 3.777649 4.022565 2.686045 4.594348 2.150580 41 H 4.905038 7.145910 6.287211 9.748821 6.910653 42 H 7.650944 10.058866 9.630633 13.905061 10.613968 43 H 6.516826 8.770548 8.654115 13.589168 9.854772 44 H 3.358763 5.097517 4.952795 9.790372 6.060776 45 H 2.576697 3.927784 3.506636 8.031638 4.421959 46 H 2.771950 4.807614 4.203916 8.591809 5.104243 47 H 2.697759 4.501677 4.416734 9.467357 5.611221 48 H 3.440290 5.716855 5.413117 10.250985 6.539239 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413991 2.788852 2.407824 1.386157 0.000000 26 C 8.007735 9.045056 9.002078 7.908966 6.706087 27 C 8.682596 9.585823 9.343937 8.138453 7.062320 28 C 10.065809 10.969291 10.704891 9.479414 8.427510 29 C 10.820290 11.823442 11.686062 10.516181 9.382842 30 C 10.294258 11.397792 11.422891 10.347102 9.124371 31 C 8.937405 10.065229 10.150213 9.124857 7.869877 32 H 7.934031 8.366386 8.091697 7.344541 6.857597 33 H 9.044120 10.000948 10.060931 9.174051 8.127602 34 H 5.096716 5.982584 5.822330 4.712965 3.531775 35 H 6.793291 8.061560 8.386362 7.535070 6.162633 36 H 2.942405 4.261602 5.272023 5.280614 4.280613 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391063 2.142751 1.083570 41 H 8.243841 9.032161 8.658303 7.400090 6.425749 42 H 11.898382 12.890439 12.725164 11.535701 10.424213 43 H 11.020698 12.176395 12.284978 11.255656 10.000228 44 H 6.998112 8.150601 8.471369 7.718921 6.494553 45 H 5.340401 6.428742 6.725359 6.024578 4.850971 46 H 6.463019 7.449944 7.320322 6.160270 4.928904 47 H 6.816721 7.973820 8.116449 7.143501 5.827420 48 H 7.844768 8.946903 8.939117 7.825566 6.543416 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384247 32 H 5.569024 5.504493 6.286948 7.056193 7.107690 33 H 3.042091 3.525283 3.900263 3.889602 3.446307 34 H 3.197065 3.608708 4.993197 5.876814 5.635320 35 H 2.757495 4.039227 4.997819 5.054434 4.098319 36 H 7.296722 8.317399 9.605972 10.030518 9.207547 37 H 8.305240 9.120690 10.489338 11.129291 10.478962 38 H 10.016310 10.601827 11.986104 12.810050 12.338681 39 H 8.136841 8.182086 9.470275 10.599980 10.572410 40 H 5.901593 6.143120 7.486726 8.491119 8.323702 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749630 3.988854 4.923834 4.982590 4.054676 45 H 3.461236 4.469559 5.690296 6.120796 5.429628 46 H 3.332304 3.678648 4.771954 5.477852 5.250104 47 H 4.010974 4.743623 5.668207 5.992047 5.428102 48 H 2.669217 3.205923 3.957830 4.273114 3.878585 31 32 33 34 35 31 C 0.000000 32 H 6.412137 0.000000 33 H 2.986761 4.162025 0.000000 34 H 4.435335 5.005933 4.923273 0.000000 35 H 2.822688 7.125950 4.725424 3.495774 0.000000 36 H 7.844056 8.817868 8.541742 5.242701 5.211692 37 H 9.100167 8.391430 9.217707 5.627006 6.805720 38 H 10.991595 9.111952 10.833818 7.003221 8.928576 39 H 9.426375 7.393530 9.452140 4.998788 8.072900 40 H 7.127043 6.506756 7.553134 2.756884 5.623710 41 H 3.366901 5.161826 4.103416 3.168200 4.521881 42 H 3.386795 7.816439 4.651714 6.930081 6.061912 43 H 2.135448 7.901042 3.968659 6.556969 4.570900 44 H 2.818305 5.160007 2.703246 3.631389 2.566303 45 H 4.112559 4.600464 3.799750 2.536933 3.068869 46 H 4.259887 7.383620 6.171623 2.653765 3.061275 47 H 4.434644 8.582881 6.759363 3.896681 2.513797 48 H 3.079042 7.835401 5.638523 3.748030 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336598 0.000000 38 H 4.727041 2.458059 0.000000 39 H 6.291078 4.956791 4.302383 0.000000 40 H 4.746658 4.297492 4.956272 2.472722 0.000000 41 H 8.221642 8.793501 10.070469 7.341191 5.461832 42 H 11.094487 12.212379 13.881514 11.578842 9.512837 43 H 9.716352 11.121577 13.085439 11.533471 9.241222 44 H 5.987817 7.000938 8.947027 8.243630 6.076225 45 H 4.833516 5.445009 7.240946 6.599607 4.559973 46 H 5.818577 6.900625 8.477163 6.381463 4.041131 47 H 5.393725 7.007606 8.908074 7.554443 5.156253 48 H 6.714692 8.126294 9.937620 8.086878 5.700806 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471388 5.979412 4.534687 0.000000 45 H 4.538832 7.175901 6.085587 1.772361 0.000000 46 H 3.518028 6.438080 6.084759 4.762072 4.408655 47 H 4.912245 6.911913 6.008889 4.910537 4.851415 48 H 3.563482 5.174684 4.577230 4.425578 4.754901 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321111 0.0729817 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5290966796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4866426010 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000004 0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1283 225. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1283 225. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000081 0.000001539 0.000000915 2 9 0.000000375 0.000001701 0.000001263 3 9 -0.000001256 -0.000000090 -0.000000453 4 8 -0.000000377 -0.000000087 -0.000000397 5 7 0.000001188 -0.000000410 0.000000345 6 7 0.000001396 -0.000001043 -0.000000040 7 7 0.000001711 -0.000000962 0.000000005 8 7 -0.000000290 0.000000273 -0.000000002 9 7 -0.000000070 -0.000002993 -0.000001737 10 6 0.000001669 -0.000001467 -0.000000351 11 6 0.000001712 -0.000000371 0.000000159 12 6 0.000000992 0.000000348 0.000000430 13 6 -0.000000021 0.000000299 0.000000299 14 6 -0.000000555 0.000001061 0.000000468 15 6 -0.000001265 0.000001205 0.000000205 16 6 -0.000000128 0.000000883 0.000000374 17 6 0.000000191 0.000000828 0.000000680 18 6 -0.000000097 0.000000272 0.000000179 19 6 -0.000000406 -0.000002329 -0.000001776 20 6 -0.000000125 -0.000000496 -0.000000329 21 6 0.000000355 -0.000000548 -0.000000203 22 6 0.000000402 -0.000001276 -0.000000599 23 6 -0.000000053 -0.000001834 -0.000001016 24 6 -0.000000486 -0.000001681 -0.000001100 25 6 -0.000000609 -0.000001043 -0.000000722 26 6 -0.000000331 0.000000629 0.000000320 27 6 -0.000000783 0.000000207 -0.000000030 28 6 -0.000000669 0.000000323 -0.000000210 29 6 -0.000000619 0.000000965 0.000000463 30 6 -0.000000216 0.000001469 0.000000772 31 6 0.000000091 0.000001123 0.000000760 32 1 0.000001849 -0.000002054 -0.000000559 33 1 0.000001437 0.000000102 0.000000580 34 1 -0.000000469 -0.000000291 -0.000000277 35 1 -0.000000162 0.000001600 0.000000821 36 1 0.000000267 0.000001002 0.000000651 37 1 0.000000678 -0.000000197 0.000000108 38 1 0.000000616 -0.000001330 -0.000000628 39 1 -0.000000932 -0.000002056 -0.000001532 40 1 -0.000000859 -0.000000909 -0.000000864 41 1 -0.000000826 -0.000000343 -0.000000484 42 1 -0.000000684 0.000001090 0.000000361 43 1 0.000000050 0.000001916 0.000001151 44 1 0.000001119 0.000000837 0.000000825 45 1 0.000000990 0.000000118 0.000000462 46 1 -0.000001692 0.000000802 -0.000000108 47 1 -0.000001643 0.000001729 0.000000469 48 1 -0.000001543 0.000001492 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002993 RMS 0.000000957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000297 RMS 0.000000069 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 45 46 47 48 49 50 DE= -4.09D-12 DEPred=-3.19D-11 R= 1.28D-01 Trust test= 1.28D-01 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00308 0.00504 0.00559 0.00878 Eigenvalues --- 0.01259 0.01312 0.01430 0.01547 0.01822 Eigenvalues --- 0.01865 0.01995 0.02041 0.02090 0.02097 Eigenvalues --- 0.02130 0.02149 0.02166 0.02191 0.02209 Eigenvalues --- 0.02221 0.02242 0.02251 0.02266 0.02287 Eigenvalues --- 0.02344 0.02484 0.02550 0.02718 0.02854 Eigenvalues --- 0.03286 0.03614 0.04422 0.04724 0.04935 Eigenvalues --- 0.05070 0.05466 0.05550 0.05848 0.05949 Eigenvalues --- 0.06321 0.06583 0.06962 0.07650 0.08528 Eigenvalues --- 0.09105 0.09957 0.10295 0.12120 0.12835 Eigenvalues --- 0.13662 0.14309 0.15021 0.15156 0.15336 Eigenvalues --- 0.15963 0.15968 0.15984 0.15995 0.16015 Eigenvalues --- 0.16025 0.16112 0.16248 0.18003 0.18345 Eigenvalues --- 0.19646 0.20136 0.21131 0.21846 0.21888 Eigenvalues --- 0.22548 0.22866 0.23129 0.23318 0.24015 Eigenvalues --- 0.24226 0.24746 0.24862 0.25210 0.25330 Eigenvalues --- 0.25851 0.26397 0.27249 0.27954 0.28706 Eigenvalues --- 0.29144 0.30065 0.30996 0.32007 0.32793 Eigenvalues --- 0.33384 0.33774 0.34482 0.34535 0.34595 Eigenvalues --- 0.34972 0.35121 0.35354 0.35399 0.35490 Eigenvalues --- 0.35548 0.35584 0.35604 0.35733 0.35744 Eigenvalues --- 0.35921 0.36090 0.36320 0.37216 0.37973 Eigenvalues --- 0.38996 0.40714 0.41761 0.42793 0.43286 Eigenvalues --- 0.43427 0.44908 0.46022 0.46279 0.46972 Eigenvalues --- 0.47656 0.47728 0.47920 0.48452 0.49015 Eigenvalues --- 0.49857 0.50531 0.50994 0.52898 0.53356 Eigenvalues --- 0.54786 0.55730 0.57407 0.59373 0.64917 Eigenvalues --- 0.66384 0.68892 1.27874 Eigenvalue 1 is 1.48D-07 Eigenvector: D19 D18 D57 D58 D13 1 -0.20085 -0.19801 0.17897 0.17814 0.17674 D17 D10 D38 D53 D52 1 -0.15893 -0.15308 0.15303 0.14961 0.14463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-2.34742789D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.34879 -0.00658 0.02711 0.81236 0.51590 Iteration 1 RMS(Cart)= 0.00002165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84020 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71296 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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0.00000 1.86213 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95459 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 -0.00001 -0.00001 1.91419 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Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.340116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992413 7.926281 6.674482 2 9 0 -2.012817 10.810195 2.836196 3 9 0 2.405676 9.478085 -0.005478 4 8 0 1.073169 8.394368 4.464432 5 7 0 1.118374 11.165227 5.087047 6 7 0 2.145386 10.902030 5.926399 7 7 0 2.710370 12.537605 4.470258 8 7 0 -0.510270 7.358269 6.485316 9 7 0 3.788270 4.284501 11.982181 10 6 0 3.071105 11.749514 5.517585 11 6 0 1.475762 12.135529 4.227506 12 6 0 -0.105454 10.395147 5.143030 13 6 0 -0.065144 9.168726 4.190197 14 6 0 -1.364585 8.317171 4.369818 15 6 0 -1.370776 7.101471 3.431851 16 6 0 -1.497887 7.857767 5.798259 17 6 0 -2.208661 7.236085 8.038992 18 6 0 -0.890089 7.008196 7.764569 19 6 0 2.997574 4.747189 11.271073 20 6 0 0.110573 6.431337 8.681496 21 6 0 -0.107801 6.401569 10.064143 22 6 0 0.833095 5.847159 10.916919 23 6 0 2.017919 5.319288 10.391286 24 6 0 2.251948 5.351855 9.012394 25 6 0 1.301714 5.905072 8.168332 26 6 0 0.058989 9.653596 2.748382 27 6 0 1.184422 9.329526 1.992915 28 6 0 1.307919 9.805442 0.697718 29 6 0 0.345565 10.605353 0.104155 30 6 0 -0.782870 10.935011 0.846555 31 6 0 -0.904609 10.458178 2.140368 32 1 0 4.038768 11.805532 5.995612 33 1 0 0.813985 12.512967 3.461295 34 1 0 0.913105 7.954420 5.318300 35 1 0 -2.220335 8.953354 4.133333 36 1 0 -2.756995 7.022397 8.944267 37 1 0 -1.011016 6.829450 10.485070 38 1 0 0.658646 5.829501 11.986530 39 1 0 3.171156 4.943522 8.608241 40 1 0 1.476985 5.926935 7.099255 41 1 0 1.959533 8.711311 2.425283 42 1 0 0.477170 10.960370 -0.910677 43 1 0 -1.567708 11.557585 0.433983 44 1 0 -0.945219 11.045647 4.896472 45 1 0 -0.213802 10.059740 6.174862 46 1 0 -0.489596 6.482497 3.612928 47 1 0 -2.265631 6.497502 3.598671 48 1 0 -1.362861 7.423531 2.388158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899899 0.000000 3 F 8.727504 5.419660 0.000000 4 O 4.651062 4.243899 4.788540 0.000000 5 N 5.468939 3.872562 5.517011 2.840309 0.000000 6 N 5.984286 5.181548 6.105943 3.094408 1.352234 7 N 7.657979 5.287968 5.430075 4.454983 2.190503 8 N 2.553322 5.243045 7.424740 2.768529 4.370420 9 N 9.349432 12.644617 13.137308 8.987732 10.100277 10 C 7.260975 5.823953 6.008861 4.044488 2.083245 11 C 6.608332 3.982768 5.083788 3.770213 1.344628 12 C 4.095751 3.021884 5.801199 2.419248 1.447036 13 C 4.035375 2.884644 4.878969 1.403777 2.488186 14 C 2.848526 2.997894 5.891163 2.440810 3.845897 15 C 3.718155 3.810729 5.632505 2.951385 5.044765 16 C 1.733802 4.213763 7.179596 2.945736 4.276673 17 C 1.718291 6.315196 9.541078 4.988938 5.934753 18 C 2.539869 6.324917 8.794092 4.082494 5.337036 19 C 8.192387 11.533048 12.243052 7.958367 9.108501 20 C 3.986412 7.605966 9.487555 4.750127 6.028718 21 C 4.704841 8.678035 10.824961 6.059926 6.997673 22 C 6.079106 9.900961 11.617031 6.941217 7.896242 23 C 6.761248 10.172329 11.204404 6.743610 7.944756 24 C 6.292601 9.280470 9.918237 5.597353 7.105536 25 C 4.975580 7.967310 8.988678 4.468524 6.098948 26 C 5.263928 2.374408 3.622359 2.357763 2.979376 27 C 6.429006 3.622960 2.346723 2.644862 3.598307 28 C 7.599067 4.075526 1.344142 4.029190 4.599039 29 C 7.841474 3.614965 2.350917 4.942659 5.073451 30 C 6.920930 2.342439 3.607689 4.794662 4.652903 31 C 5.597108 1.355071 4.064877 3.684046 3.643529 32 H 8.058967 6.898861 6.640563 4.772350 3.124769 33 H 6.771331 3.358719 4.874680 4.246918 2.133570 34 H 4.134379 4.783023 5.735150 0.973789 3.225662 35 H 2.847529 2.274530 6.229372 3.356972 4.116908 36 H 2.454455 7.225631 10.619864 6.051560 6.860005 37 H 4.432781 8.680737 11.346393 6.560554 7.243750 38 H 6.778242 10.755121 12.655929 7.958161 8.734081 39 H 7.115185 9.726661 9.764445 5.786280 7.437899 40 H 4.914604 7.361971 7.996898 3.632297 5.622925 41 H 6.572194 4.511510 2.587583 2.245935 3.716751 42 H 8.875716 4.501294 2.595320 5.985932 6.035379 43 H 7.359347 2.554866 4.506132 5.764087 5.387021 44 H 4.133130 2.332368 6.141243 3.360034 2.075822 45 H 3.538636 3.866049 6.737699 2.712070 2.044538 46 H 4.209717 4.653223 5.518062 2.612000 5.165904 47 H 3.468463 4.386867 6.610210 3.936398 5.954361 48 H 4.613109 3.477453 4.914525 3.344799 5.238399 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463534 6.423278 0.000000 9 N 9.119389 11.211806 7.625026 0.000000 10 C 1.319967 1.359453 5.748546 9.901098 0.000000 11 C 2.203669 1.320927 5.644842 11.274809 2.087685 12 C 2.436571 3.601612 3.344882 9.963687 3.473489 13 C 3.302299 4.373929 2.956935 9.970931 4.272994 14 C 4.628643 5.867487 2.474809 10.038048 5.724831 15 C 5.747209 6.876452 3.182776 10.375896 6.759060 16 C 4.749462 6.432254 1.302663 8.885526 6.008340 17 C 6.071237 8.064666 2.305075 7.760397 7.389483 18 C 5.268293 7.374968 1.379602 6.862493 6.574198 19 C 8.195964 10.345248 6.482760 1.159722 9.063144 20 C 5.631884 7.860024 2.463302 5.387845 6.859890 21 C 6.515514 8.768385 3.726293 4.831171 7.705657 22 C 7.223511 9.478696 4.871056 3.508524 8.306581 23 C 7.149718 9.361740 5.079940 2.595356 8.136951 24 C 6.351312 8.513293 4.247549 3.509866 7.335853 25 C 5.541447 7.723378 2.868382 4.832665 6.656929 26 C 4.001429 4.279274 4.422359 11.313610 4.597195 27 C 4.343791 4.330995 5.190327 11.489897 4.673245 28 C 5.407676 4.864529 6.541465 12.805157 5.488111 29 C 6.101303 5.328109 7.210771 13.888588 6.167892 30 C 5.863496 5.282259 6.683040 13.752337 6.110243 31 C 4.881957 4.777078 5.351964 12.529912 5.373960 32 H 2.099048 2.151111 6.380572 9.616011 1.080749 33 H 3.231792 2.148229 6.121214 12.213087 3.147344 34 H 3.252185 4.995491 1.934765 8.132784 4.370288 35 H 5.106069 6.105099 3.316691 10.931877 6.142801 36 H 6.942075 8.962497 3.347689 7.717868 8.249517 37 H 6.879698 9.088988 4.065517 5.634824 8.096088 38 H 8.041525 10.281176 5.828109 3.490213 9.094710 39 H 6.614250 8.660562 4.887813 3.492651 7.475539 40 H 5.154989 7.220376 2.524841 5.646467 6.240618 41 H 4.134199 4.402977 4.941105 10.689959 4.475332 42 H 7.037894 6.035670 8.285582 14.891487 6.976661 43 H 6.662091 5.962710 7.441173 14.661007 6.884652 44 H 3.260861 3.971263 4.038609 10.877789 4.124569 45 H 2.517330 4.194791 2.735365 9.115641 3.752061 46 H 5.641591 6.902111 3.003001 9.652757 6.636850 47 H 6.653965 7.874205 3.486392 10.574986 7.729593 48 H 6.076751 6.861495 4.185436 11.332826 6.940281 11 12 13 14 15 11 C 0.000000 12 C 2.523363 0.000000 13 C 3.343307 1.553584 0.000000 14 C 4.761059 2.549755 1.563956 0.000000 15 C 5.837601 3.921412 2.559943 1.535496 0.000000 16 C 5.441425 2.967574 2.521355 1.506409 2.487575 17 C 7.218515 4.773861 4.810716 3.917148 4.684648 18 C 6.663153 4.354257 4.257295 3.669182 4.360299 19 C 10.320626 8.892757 8.892077 8.910697 9.277851 20 C 7.364752 5.317819 5.262694 4.931839 5.495657 21 C 8.333805 6.337667 6.493244 6.137946 6.787656 22 C 9.203525 7.409647 7.555689 7.334528 7.902948 23 C 9.205828 7.603766 7.590180 7.529059 7.943121 24 C 8.337617 6.779684 6.571987 6.589835 6.879517 25 C 7.374212 5.594046 5.324030 5.230305 5.568468 26 C 3.217926 2.512226 1.526217 2.538041 3.004114 27 C 3.598879 3.566869 2.532848 3.629320 3.682906 28 C 4.232834 4.701721 3.806326 4.779283 4.686401 29 C 4.541014 5.063384 4.350668 5.133835 5.128018 30 C 4.239516 4.382927 3.849005 4.427738 4.661053 31 C 3.582711 3.107829 2.563043 3.125050 3.626668 32 H 3.131149 4.459894 5.201380 6.633859 7.613424 33 H 1.080503 2.856354 3.533852 4.814175 5.835951 34 H 4.357533 2.650534 1.924611 2.493808 3.082584 35 H 4.878140 2.751541 2.166672 1.092228 2.154831 36 H 8.142984 5.731973 5.869751 4.953871 5.684592 37 H 8.572960 6.486264 6.781763 6.303541 7.067625 38 H 10.031755 8.262110 8.512174 8.264156 8.883636 39 H 8.590121 7.243209 6.917016 7.065316 7.216710 40 H 6.840584 5.127948 4.620605 4.608425 4.789481 41 H 3.899655 3.805998 2.724603 3.871217 3.833500 42 H 5.364616 6.107888 5.433507 6.185643 6.096191 43 H 4.897709 5.066022 4.698243 5.102189 5.374285 44 H 2.737976 1.090480 2.190020 2.810305 4.228798 45 H 3.309943 1.090374 2.180573 2.760260 4.196910 46 H 6.016404 4.218721 2.780149 2.168990 1.091969 47 H 6.795647 4.716254 3.511052 2.172038 1.092417 48 H 5.800338 4.242747 2.824380 2.173838 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431578 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735409 6.614063 5.702775 0.000000 20 C 3.596512 2.537574 1.474736 4.228124 0.000000 21 C 4.717056 3.035007 2.503599 3.719813 1.400102 22 C 5.972998 4.411787 3.775537 2.453636 2.420830 23 C 6.316697 5.203016 4.267149 1.435634 2.792491 24 C 5.538187 4.939117 3.764695 2.454222 2.420798 25 C 4.155482 3.756469 2.486747 3.720703 1.399682 26 C 3.866603 6.243169 5.749872 10.263741 6.751849 27 C 4.882775 7.242275 6.557755 10.505691 7.368159 28 C 6.138526 8.535938 7.911777 11.842157 8.749796 29 C 6.585618 8.990977 8.552679 12.886089 9.541929 30 C 5.873675 8.212557 7.955520 12.698483 9.081169 31 C 4.527062 6.846620 6.598047 11.454790 7.748058 32 H 6.802818 8.005349 7.101920 8.873262 7.178207 33 H 5.698863 7.611647 7.191977 11.228000 8.045589 34 H 2.460199 4.202807 3.182935 7.075793 3.778217 35 H 2.119958 4.266535 4.328864 9.791104 5.699078 36 H 3.490066 1.079748 2.208444 6.611025 2.939617 37 H 4.822932 2.753725 2.729047 4.585019 2.160864 38 H 6.859970 5.077695 4.648962 2.674670 3.403798 39 H 6.179708 5.875571 4.633398 2.675696 3.403840 40 H 3.777640 4.022557 2.686039 4.594350 2.150578 41 H 4.905023 7.145898 6.287203 9.748835 6.910654 42 H 7.650936 10.058855 9.630626 13.905074 10.613968 43 H 6.516823 8.770538 8.654109 13.589180 9.854771 44 H 3.358756 5.097497 4.952780 9.790390 6.060773 45 H 2.576701 3.927782 3.506629 8.031656 4.421961 46 H 2.771947 4.807611 4.203913 8.591789 5.104234 47 H 2.697766 4.501688 4.416744 9.467347 5.611224 48 H 3.440289 5.716856 5.413115 10.250969 6.539233 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407705 1.399552 0.000000 24 C 2.788637 2.426043 1.398991 0.000000 25 C 2.413989 2.788851 2.407824 1.386158 0.000000 26 C 8.007738 9.045066 9.002090 7.908976 6.706092 27 C 8.682597 9.585831 9.343948 8.138462 7.062324 28 C 10.065810 10.969300 10.704903 9.479424 8.427515 29 C 10.820291 11.823449 11.686074 10.516190 9.382847 30 C 10.294258 11.397799 11.422901 10.347110 9.124374 31 C 8.937404 10.065236 10.150223 9.124864 7.869879 32 H 7.934090 8.366469 8.091795 7.344634 6.857667 33 H 9.044140 10.000984 10.060976 9.174091 8.127628 34 H 5.096726 5.982598 5.822347 4.712979 3.531788 35 H 6.793299 8.061570 8.386370 7.535074 6.162635 36 H 2.942410 4.261606 5.272025 5.280612 4.280608 37 H 1.084462 2.133573 3.385828 3.872853 3.401539 38 H 2.147155 1.083887 2.157021 3.407674 3.872710 39 H 3.872611 3.407798 2.156481 1.083983 2.147769 40 H 3.395200 3.872404 3.391064 2.142752 1.083570 41 H 8.243844 9.032171 8.658316 7.400100 6.425754 42 H 11.898383 12.890447 12.725175 11.535710 10.424218 43 H 11.020699 12.176402 12.284990 11.255665 10.000232 44 H 6.998111 8.150611 8.471385 7.718936 6.494559 45 H 5.340408 6.428758 6.725377 6.024590 4.850977 46 H 6.463010 7.449930 7.320303 6.160248 4.928886 47 H 6.816726 7.973820 8.116441 7.143488 5.827412 48 H 7.844765 8.946896 8.939104 7.825547 6.543401 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405848 1.385382 0.000000 29 C 2.824871 2.428750 1.385027 0.000000 30 C 2.442887 2.786030 2.381067 1.390395 0.000000 31 C 1.394831 2.379001 2.720769 2.393900 1.384248 32 H 5.569019 5.504496 6.286937 7.056163 7.107657 33 H 3.042082 3.525288 3.900259 3.889575 3.446267 34 H 3.197061 3.608700 4.993190 5.876807 5.635314 35 H 2.757490 4.039216 4.997808 5.054426 4.098315 36 H 7.296710 8.317386 9.605959 10.030505 9.207533 37 H 8.305242 9.120691 10.489339 11.129292 10.478962 38 H 10.016320 10.601837 11.986114 12.810058 12.338689 39 H 8.136851 8.182095 9.470285 10.599989 10.572419 40 H 5.901594 6.143120 7.486727 8.491120 8.323703 41 H 2.145777 1.081633 2.146207 3.402928 3.867557 42 H 3.907843 3.404512 2.147309 1.083163 2.162454 43 H 3.409950 3.868945 3.377691 2.162440 1.083413 44 H 2.749642 3.988870 4.923848 4.982597 4.054679 45 H 3.461233 4.469555 5.690291 6.120789 5.429622 46 H 3.332305 3.678635 4.771947 5.477857 5.250116 47 H 4.010958 4.743593 5.668180 5.992030 5.428095 48 H 2.669197 3.205883 3.957797 4.273099 3.878585 31 32 33 34 35 31 C 0.000000 32 H 6.412117 0.000000 33 H 2.986733 4.162024 0.000000 34 H 4.435329 5.005955 4.923275 0.000000 35 H 2.822684 7.125965 4.725418 3.495777 0.000000 36 H 7.844041 8.817898 8.541734 5.242703 5.211687 37 H 9.100167 8.391480 9.217721 5.627015 6.805731 38 H 10.991602 9.112039 10.833857 7.003236 8.928588 39 H 9.426382 7.393630 9.452185 4.998801 8.072901 40 H 7.127041 6.506816 7.553153 2.756892 5.623707 41 H 3.366902 5.161847 4.103436 3.168193 4.521871 42 H 3.386795 7.816400 4.651682 6.930074 6.061904 43 H 2.135450 7.900998 3.968607 6.556965 4.570901 44 H 2.818311 5.160006 2.703250 3.631390 2.566319 45 H 4.112556 4.600464 3.799751 2.536925 3.068894 46 H 4.259896 7.383628 6.171619 2.653756 3.061276 47 H 4.434635 8.582887 6.759343 3.896678 2.513786 48 H 3.079039 7.835385 5.638496 3.748013 2.474118 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.727046 2.458058 0.000000 39 H 6.291074 4.956791 4.302383 0.000000 40 H 4.746650 4.297490 4.956271 2.472723 0.000000 41 H 8.221631 8.793504 10.070480 7.341201 5.461833 42 H 11.094475 12.212380 13.881523 11.578852 9.512839 43 H 9.716340 11.121579 13.085447 11.533480 9.241224 44 H 5.987797 7.000934 8.947038 8.243647 6.076227 45 H 4.833517 5.445017 7.240964 6.599618 4.559971 46 H 5.818571 6.900622 8.477150 6.381435 4.041110 47 H 5.393732 7.007619 8.908074 7.554423 5.156240 48 H 6.714692 8.126297 9.937614 8.086853 5.700786 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950553 2.519187 0.000000 44 H 4.471407 5.979418 4.534686 0.000000 45 H 4.538831 7.175893 6.085581 1.772362 0.000000 46 H 3.518003 6.438088 6.084779 4.762081 4.408655 47 H 4.912210 6.911901 6.008892 4.910539 4.851423 48 H 3.563433 5.174674 4.577244 4.425584 4.754899 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321116 0.0729814 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5292190617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4867649324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000025 0.000001 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3134 1659. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2800 2681. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000001587 0.000000998 0.000001174 2 9 0.000000274 0.000002187 0.000001242 3 9 -0.000001758 0.000000057 -0.000000034 4 8 -0.000001177 -0.000000887 0.000000344 5 7 0.000003383 -0.000001915 -0.000000004 6 7 -0.000000013 -0.000000987 -0.000000034 7 7 0.000001823 -0.000002747 -0.000001062 8 7 0.000000688 -0.000000089 0.000000515 9 7 -0.000000828 -0.000002937 -0.000002202 10 6 0.000001100 -0.000000876 -0.000000675 11 6 0.000000645 0.000002221 0.000001830 12 6 0.000001129 0.000001047 0.000000826 13 6 0.000001152 -0.000002013 0.000001316 14 6 0.000001649 0.000002000 0.000001197 15 6 -0.000002637 0.000000633 0.000000323 16 6 -0.000003171 0.000001630 0.000000223 17 6 -0.000000401 0.000001122 0.000000376 18 6 -0.000001233 -0.000000484 0.000000152 19 6 0.000000074 -0.000002403 -0.000001689 20 6 -0.000000213 -0.000000386 -0.000000216 21 6 0.000000535 -0.000001488 0.000000953 22 6 -0.000000018 -0.000000791 -0.000001500 23 6 -0.000000065 -0.000001327 -0.000001162 24 6 -0.000001157 -0.000001326 -0.000000858 25 6 0.000001168 -0.000001509 -0.000000980 26 6 0.000000147 0.000001266 -0.000000605 27 6 0.000000375 0.000000150 -0.000000574 28 6 -0.000000732 0.000000583 -0.000000584 29 6 -0.000000518 0.000001010 0.000000454 30 6 0.000000107 0.000001227 0.000000733 31 6 -0.000000366 0.000001979 -0.000000444 32 1 0.000001969 -0.000002095 -0.000000362 33 1 0.000001729 -0.000000045 0.000000332 34 1 -0.000000411 0.000000353 -0.000000889 35 1 -0.000000004 0.000001687 0.000001161 36 1 0.000000523 0.000001056 0.000001117 37 1 0.000000507 0.000000012 0.000000088 38 1 0.000000672 -0.000001232 -0.000000576 39 1 -0.000000829 -0.000002065 -0.000001590 40 1 -0.000000783 -0.000001095 -0.000000954 41 1 -0.000001317 0.000000120 -0.000000459 42 1 -0.000000774 0.000000919 0.000000493 43 1 -0.000000213 0.000001730 0.000001155 44 1 0.000000888 0.000000662 0.000000823 45 1 0.000000705 0.000000307 0.000000403 46 1 -0.000001242 0.000000899 -0.000000028 47 1 -0.000001476 0.000001582 0.000000291 48 1 -0.000001489 0.000001263 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 RMS 0.000001192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002914 RMS 0.000000421 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= 2.43D-10 DEPred=-1.34D-11 R=-1.81D+01 Trust test=-1.81D+01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00261 0.00397 0.00524 0.00808 Eigenvalues --- 0.01018 0.01178 0.01354 0.01633 0.01847 Eigenvalues --- 0.01858 0.01968 0.02032 0.02083 0.02128 Eigenvalues --- 0.02139 0.02160 0.02172 0.02189 0.02209 Eigenvalues --- 0.02217 0.02242 0.02248 0.02263 0.02277 Eigenvalues --- 0.02322 0.02400 0.02514 0.02599 0.02739 Eigenvalues --- 0.03002 0.03263 0.04368 0.04837 0.04919 Eigenvalues --- 0.05232 0.05403 0.05557 0.05584 0.05882 Eigenvalues --- 0.06188 0.06451 0.06668 0.07020 0.07279 Eigenvalues --- 0.08060 0.08448 0.09090 0.09755 0.12507 Eigenvalues --- 0.13924 0.14502 0.14623 0.15429 0.15596 Eigenvalues --- 0.15906 0.15955 0.15990 0.16001 0.16002 Eigenvalues --- 0.16016 0.16084 0.16229 0.16939 0.18653 Eigenvalues --- 0.19018 0.19735 0.21342 0.21742 0.22036 Eigenvalues --- 0.22324 0.22971 0.23053 0.23693 0.23802 Eigenvalues --- 0.24066 0.24616 0.24892 0.24967 0.25366 Eigenvalues --- 0.25695 0.25928 0.27140 0.27451 0.28153 Eigenvalues --- 0.28887 0.29654 0.30012 0.31070 0.31961 Eigenvalues --- 0.32383 0.33280 0.34480 0.34533 0.34600 Eigenvalues --- 0.34779 0.35052 0.35152 0.35360 0.35469 Eigenvalues --- 0.35512 0.35529 0.35569 0.35609 0.35798 Eigenvalues --- 0.35872 0.35941 0.36179 0.37100 0.37554 Eigenvalues --- 0.38676 0.40227 0.41838 0.42013 0.42959 Eigenvalues --- 0.43895 0.44667 0.45921 0.46117 0.46524 Eigenvalues --- 0.47110 0.47659 0.47935 0.48397 0.48499 Eigenvalues --- 0.49116 0.49787 0.50655 0.52545 0.53392 Eigenvalues --- 0.54145 0.55416 0.56702 0.59762 0.60654 Eigenvalues --- 0.65118 0.68414 1.27465 Eigenvalue 1 is 1.14D-07 Eigenvector: D76 D75 D74 D73 D18 1 0.33218 0.32693 0.29098 0.28573 -0.27337 D19 D17 D63 D65 D15 1 -0.27012 -0.22247 -0.21741 -0.19990 -0.19084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-9.52533864D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03166 0.61195 0.16072 0.01083 0.18483 Iteration 1 RMS(Cart)= 0.00002138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84020 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 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0.00000 -0.00001 0.00000 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.693856D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992419 7.926278 6.674485 2 9 0 -2.012818 10.810199 2.836189 3 9 0 2.405686 9.478109 -0.005476 4 8 0 1.073160 8.394351 4.464426 5 7 0 1.118380 11.165206 5.087060 6 7 0 2.145378 10.901996 5.926422 7 7 0 2.710394 12.537571 4.470291 8 7 0 -0.510281 7.358257 6.485309 9 7 0 3.788286 4.284543 11.982178 10 6 0 3.071110 11.749473 5.517620 11 6 0 1.475781 12.135516 4.227532 12 6 0 -0.105455 10.395139 5.143028 13 6 0 -0.065145 9.168717 4.190193 14 6 0 -1.364592 8.317173 4.369816 15 6 0 -1.370800 7.101473 3.431846 16 6 0 -1.497899 7.857763 5.798256 17 6 0 -2.208668 7.236075 8.038990 18 6 0 -0.890098 7.008181 7.764562 19 6 0 2.997591 4.747230 11.271068 20 6 0 0.110571 6.431331 8.681487 21 6 0 -0.107802 6.401569 10.064135 22 6 0 0.833104 5.847180 10.916913 23 6 0 2.017933 5.319320 10.391281 24 6 0 2.251960 5.351880 9.012389 25 6 0 1.301720 5.905079 8.168324 26 6 0 0.058989 9.653598 2.748377 27 6 0 1.184427 9.329539 1.992913 28 6 0 1.307925 9.805457 0.697716 29 6 0 0.345565 10.605358 0.104150 30 6 0 -0.782873 10.935010 0.846547 31 6 0 -0.904610 10.458180 2.140361 32 1 0 4.038768 11.805478 5.995658 33 1 0 0.814018 12.512959 3.461313 34 1 0 0.913093 7.954409 5.318296 35 1 0 -2.220336 8.953366 4.133337 36 1 0 -2.756996 7.022393 8.944271 37 1 0 -1.011021 6.829444 10.485059 38 1 0 0.658658 5.829528 11.986524 39 1 0 3.171173 4.943555 8.608238 40 1 0 1.476989 5.926936 7.099247 41 1 0 1.959541 8.711330 2.425284 42 1 0 0.477168 10.960371 -0.910684 43 1 0 -1.567717 11.557575 0.433973 44 1 0 -0.945213 11.045644 4.896457 45 1 0 -0.213822 10.059734 6.174859 46 1 0 -0.489616 6.482500 3.612913 47 1 0 -2.265652 6.497503 3.598676 48 1 0 -1.362895 7.423532 2.388152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899912 0.000000 3 F 8.727519 5.419659 0.000000 4 O 4.651063 4.243906 4.788547 0.000000 5 N 5.468934 3.872576 5.517008 2.840309 0.000000 6 N 5.984267 5.181559 6.105950 3.094409 1.352232 7 N 7.657974 5.287989 5.430069 4.454979 2.190501 8 N 2.553320 5.243052 7.424751 2.768527 4.370412 9 N 9.349428 12.644608 13.137296 8.987715 10.100227 10 C 7.260960 5.823970 6.008866 4.044485 2.083243 11 C 6.608334 3.982791 5.083787 3.770217 1.344628 12 C 4.095753 3.021889 5.801195 2.419253 1.447035 13 C 4.035380 2.884652 4.878972 1.403775 2.488186 14 C 2.848530 2.997897 5.891175 2.440808 3.845891 15 C 3.718153 3.810727 5.632532 2.951388 5.044767 16 C 1.733800 4.213770 7.179610 2.945738 4.276668 17 C 1.718290 6.315209 9.541091 4.988939 5.934746 18 C 2.539867 6.324927 8.794101 4.082492 5.337027 19 C 8.192384 11.533039 12.243039 7.958348 9.108448 20 C 3.986411 7.605970 9.487557 4.750119 6.028695 21 C 4.704836 8.678036 10.824961 6.059917 6.997646 22 C 6.079101 9.900956 11.617024 6.941202 7.896200 23 C 6.761245 10.172321 11.204393 6.743591 7.944705 24 C 6.292601 9.280464 9.918230 5.597335 7.105489 25 C 4.975583 7.967310 8.988675 4.468509 6.098913 26 C 5.263939 2.374410 3.622359 2.357768 2.979380 27 C 6.429021 3.622961 2.346722 2.644870 3.598303 28 C 7.599082 4.075526 1.344141 4.029198 4.599042 29 C 7.841486 3.614965 2.350916 4.942667 5.073466 30 C 6.920941 2.342438 3.607688 4.794669 4.652924 31 C 5.597120 1.355072 4.064876 3.684052 3.643543 32 H 8.058945 6.898878 6.640573 4.772346 3.124767 33 H 6.771343 3.358746 4.874664 4.246919 2.133571 34 H 4.134376 4.783027 5.735159 0.973789 3.225653 35 H 2.847535 2.274530 6.229382 3.356968 4.116898 36 H 2.454457 7.225644 10.619877 6.051560 6.859994 37 H 4.432771 8.680739 11.346393 6.560546 7.243727 38 H 6.778236 10.755115 12.655920 7.958146 8.734038 39 H 7.115188 9.726655 9.764436 5.786262 7.437849 40 H 4.914610 7.361974 7.996899 3.632285 5.622897 41 H 6.572208 4.511510 2.587583 2.245940 3.716734 42 H 8.875727 4.501293 2.595320 5.985939 6.035398 43 H 7.359353 2.554863 4.506132 5.764093 5.387047 44 H 4.133144 2.332363 6.141225 3.360035 2.075823 45 H 3.538624 3.866044 6.737704 2.712085 2.044539 46 H 4.209720 4.653216 5.518078 2.611995 5.165897 47 H 3.468456 4.386873 6.610243 3.936397 5.954361 48 H 4.613107 3.477449 4.914564 3.344812 5.238411 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463515 6.423265 0.000000 9 N 9.119321 11.211724 7.625022 0.000000 10 C 1.319968 1.359453 5.748526 9.901011 0.000000 11 C 2.203669 1.320927 5.644839 11.274750 2.087685 12 C 2.436567 3.601610 3.344884 9.963663 3.473486 13 C 3.302296 4.373928 2.956935 9.970913 4.272992 14 C 4.628630 5.867483 2.474809 10.038043 5.724822 15 C 5.747207 6.876457 3.182777 10.375906 6.759061 16 C 4.749446 6.432248 1.302665 8.885524 6.008327 17 C 6.071214 8.064654 2.305075 7.760395 7.389460 18 C 5.268270 7.374951 1.379602 6.862490 6.574174 19 C 8.195893 10.345166 6.482756 1.159722 9.063055 20 C 5.631844 7.859988 2.463300 5.387842 6.859845 21 C 6.515469 8.768343 3.726290 4.831168 7.705605 22 C 7.223450 9.478633 4.871052 3.508522 8.306509 23 C 7.149649 9.361664 5.079936 2.595355 8.136867 24 C 6.351247 8.513222 4.247548 3.509865 7.335775 25 C 5.541395 7.723325 2.868382 4.832663 6.656869 26 C 4.001435 4.279279 4.422366 11.313598 4.597202 27 C 4.343793 4.330987 5.190339 11.489886 4.673244 28 C 5.407688 4.864534 6.541475 12.805146 5.488123 29 C 6.101325 5.328138 7.210778 13.888577 6.167921 30 C 5.863520 5.282294 6.683046 13.752326 6.110274 31 C 4.881972 4.777101 5.351970 12.529901 5.373980 32 H 2.099048 2.151112 6.380547 9.615905 1.080750 33 H 3.231792 2.148228 6.121215 12.213036 3.147344 34 H 3.252171 4.995476 1.934763 8.132771 4.370272 35 H 5.106052 6.105093 3.316690 10.931868 6.142788 36 H 6.942046 8.962479 3.347690 7.717864 8.249487 37 H 6.879659 9.088953 4.065512 5.634823 8.096044 38 H 8.041462 10.281109 5.828104 3.490211 9.094635 39 H 6.614183 8.660485 4.887814 3.492648 7.475456 40 H 5.154948 7.220331 2.524845 5.646465 6.240569 41 H 4.134189 4.402948 4.941116 10.689947 4.475314 42 H 7.037921 6.035706 8.285589 14.891476 6.976697 43 H 6.662120 5.962758 7.441176 14.660995 6.884693 44 H 3.260861 3.971262 4.038618 10.877773 4.124569 45 H 2.517330 4.194790 2.735369 9.115627 3.752061 46 H 5.641583 6.902104 3.003005 9.652775 6.636843 47 H 6.653957 7.874209 3.486384 10.574993 7.729590 48 H 6.076762 6.861514 4.185440 11.332839 6.940297 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343314 1.553586 0.000000 14 C 4.761062 2.549750 1.563954 0.000000 15 C 5.837613 3.921412 2.559945 1.535497 0.000000 16 C 5.441426 2.967574 2.521359 1.506410 2.487575 17 C 7.218511 4.773865 4.810721 3.917152 4.684647 18 C 6.663147 4.354261 4.257297 3.669183 4.360299 19 C 10.320566 8.892730 8.892058 8.910691 9.277861 20 C 7.364730 5.317813 5.262687 4.931837 5.495660 21 C 8.333776 6.337657 6.493237 6.137942 6.787657 22 C 9.203479 7.409627 7.555675 7.334522 7.902953 23 C 9.205773 7.603741 7.590162 7.529053 7.943130 24 C 8.337567 6.779662 6.571970 6.589833 6.879529 25 C 7.374177 5.594032 5.324019 5.230304 5.568478 26 C 3.217936 2.512226 1.526222 2.538047 3.004125 27 C 3.598877 3.566865 2.532851 3.629332 3.682932 28 C 4.232842 4.701720 3.806331 4.779294 4.686423 29 C 4.541041 5.063389 4.350674 5.133842 5.128028 30 C 4.239551 4.382933 3.849012 4.427741 4.661054 31 C 3.582737 3.107834 2.563050 3.125054 3.626671 32 H 3.131149 4.459891 5.201376 6.633848 7.613423 33 H 1.080503 2.856355 3.533858 4.814181 5.835964 34 H 4.357527 2.650532 1.924606 2.493804 3.082589 35 H 4.878139 2.751528 2.166669 1.092228 2.154833 36 H 8.142976 5.731974 5.869755 4.953876 5.684595 37 H 8.572936 6.486257 6.781756 6.303535 7.067621 38 H 10.031706 8.262088 8.512159 8.264149 8.883640 39 H 8.590067 7.243186 6.916999 7.065316 7.216728 40 H 6.840556 5.127939 4.620596 4.608428 4.789495 41 H 3.899637 3.805989 2.724603 3.871230 3.833533 42 H 5.364649 6.107894 5.433514 6.185649 6.096199 43 H 4.897753 5.066030 4.698250 5.102188 5.374277 44 H 2.737973 1.090480 2.190019 2.810300 4.228793 45 H 3.309942 1.090374 2.180576 2.760248 4.196906 46 H 6.016405 4.218717 2.780142 2.168988 1.091969 47 H 6.795658 4.716252 3.511055 2.172041 1.092416 48 H 5.800361 4.242752 2.824389 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735407 6.614062 5.702773 0.000000 20 C 3.596513 2.537575 1.474736 4.228122 0.000000 21 C 4.717053 3.035004 2.503598 3.719811 1.400103 22 C 5.972994 4.411785 3.775535 2.453635 2.420829 23 C 6.316695 5.203016 4.267148 1.435633 2.792489 24 C 5.538189 4.939119 3.764696 2.454221 2.420797 25 C 4.155485 3.756474 2.486749 3.720701 1.399683 26 C 3.866612 6.243179 5.749879 10.263727 6.751849 27 C 4.882790 7.242289 6.557766 10.505679 7.368162 28 C 6.138540 8.535951 7.911787 11.842145 8.749799 29 C 6.585627 8.990988 8.552687 12.886076 9.541930 30 C 5.873681 8.212566 7.955527 12.698471 9.081170 31 C 4.527069 6.846631 6.598055 11.454778 7.748060 32 H 6.802801 8.005318 7.101887 8.873155 7.178152 33 H 5.698869 7.611654 7.191978 11.227948 8.045574 34 H 2.460199 4.202805 3.182933 7.075777 3.778209 35 H 2.119957 4.266539 4.328865 9.791095 5.699075 36 H 3.490068 1.079748 2.208444 6.611024 2.939618 37 H 4.822926 2.753718 2.729043 4.585018 2.160864 38 H 6.859966 5.077692 4.648961 2.674669 3.403797 39 H 6.179712 5.875575 4.633400 2.675694 3.403840 40 H 3.777648 4.022565 2.686044 4.594348 2.150580 41 H 4.905039 7.145911 6.287213 9.748823 6.910656 42 H 7.650944 10.058865 9.630634 13.905061 10.613969 43 H 6.516825 8.770545 8.654113 13.589167 9.854771 44 H 3.358762 5.097514 4.952794 9.790373 6.060777 45 H 2.576694 3.927778 3.506633 8.031639 4.421959 46 H 2.771950 4.807617 4.203916 8.591805 5.104242 47 H 2.697760 4.501681 4.416735 9.467354 5.611220 48 H 3.440290 5.716857 5.413117 10.250982 6.539238 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788636 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407824 1.386157 0.000000 26 C 8.007736 9.045057 9.002078 7.908966 6.706087 27 C 8.682598 9.585825 9.343938 8.138455 7.062322 28 C 10.065811 10.969293 10.704893 9.479416 8.427513 29 C 10.820291 11.823442 11.686063 10.516182 9.382844 30 C 10.294257 11.397792 11.422891 10.347102 9.124371 31 C 8.937404 10.065229 10.150213 9.124856 7.869876 32 H 7.934027 8.366382 8.091695 7.344540 6.857596 33 H 9.044120 10.000948 10.060930 9.174049 8.127600 34 H 5.096717 5.982585 5.822331 4.712965 3.531776 35 H 6.793293 8.061562 8.386362 7.535070 6.162633 36 H 2.942406 4.261603 5.272025 5.280615 4.280614 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407673 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872405 3.391063 2.142751 1.083570 41 H 8.243843 9.032164 8.658306 7.400092 6.425752 42 H 11.898383 12.890440 12.725165 11.535702 10.424214 43 H 11.020697 12.176394 12.284978 11.255656 10.000227 44 H 6.998113 8.150603 8.471370 7.718922 6.494554 45 H 5.340401 6.428743 6.725360 6.024578 4.850971 46 H 6.463018 7.449942 7.320319 6.160267 4.928902 47 H 6.816721 7.973820 8.116447 7.143498 5.827417 48 H 7.844768 8.946902 8.939115 7.825563 6.543413 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384248 32 H 5.569027 5.504498 6.286953 7.056196 7.107691 33 H 3.042087 3.525275 3.900254 3.889593 3.446300 34 H 3.197065 3.608709 4.993199 5.876814 5.635319 35 H 2.757492 4.039224 4.997817 5.054431 4.098317 36 H 7.296720 8.317399 9.605972 10.030516 9.207543 37 H 8.305241 9.120692 10.489340 11.129292 10.478962 38 H 10.016311 10.601829 11.986106 12.810050 12.338680 39 H 8.136840 8.182087 9.470277 10.599981 10.572410 40 H 5.901593 6.143122 7.486728 8.491120 8.323703 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147308 1.083162 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749630 3.988854 4.923832 4.982587 4.054672 45 H 3.461236 4.469559 5.690296 6.120795 5.429625 46 H 3.332305 3.678648 4.771956 5.477855 5.250107 47 H 4.010973 4.743622 5.668208 5.992048 5.428104 48 H 2.669215 3.205921 3.957830 4.273115 3.878588 31 32 33 34 35 31 C 0.000000 32 H 6.412138 0.000000 33 H 2.986757 4.162024 0.000000 34 H 4.435333 5.005937 4.923270 0.000000 35 H 2.822685 7.125950 4.725423 3.495771 0.000000 36 H 7.844052 8.817859 8.541738 5.242700 5.211693 37 H 9.100167 8.391425 9.217708 5.627006 6.805723 38 H 10.991594 9.111948 10.833818 7.003222 8.928578 39 H 9.426374 7.393530 9.452137 4.998788 8.072898 40 H 7.127042 6.506756 7.553131 2.756884 5.623709 41 H 3.366901 5.161832 4.103408 3.168202 4.521879 42 H 3.386795 7.816441 4.651704 6.930081 6.061909 43 H 2.135448 7.901042 3.968653 6.556968 4.570898 44 H 2.818302 5.160006 2.703248 3.631389 2.566304 45 H 4.112556 4.600463 3.799751 2.536933 3.068869 46 H 4.259889 7.383619 6.171619 2.653759 3.061275 47 H 4.434645 8.582880 6.759360 3.896676 2.513797 48 H 3.079043 7.835401 5.638518 3.748025 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336598 0.000000 38 H 4.727042 2.458059 0.000000 39 H 6.291079 4.956791 4.302383 0.000000 40 H 4.746659 4.297492 4.956272 2.472722 0.000000 41 H 8.221643 8.793504 10.070471 7.341193 5.461835 42 H 11.094486 12.212380 13.881515 11.578843 9.512838 43 H 9.716348 11.121576 13.085438 11.533470 9.241222 44 H 5.987813 7.000939 8.947028 8.243631 6.076225 45 H 4.833510 5.445009 7.240947 6.599607 4.559972 46 H 5.818580 6.900625 8.477162 6.381458 4.041127 47 H 5.393729 7.007607 8.908074 7.554438 5.156249 48 H 6.714695 8.126295 9.937619 8.086874 5.700803 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471388 5.979408 4.534683 0.000000 45 H 4.538834 7.175899 6.085583 1.772361 0.000000 46 H 3.518027 6.438084 6.084763 4.762073 4.408654 47 H 4.912243 6.911915 6.008891 4.910537 4.851413 48 H 3.563479 5.174686 4.577234 4.425579 4.754900 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321112 0.0729817 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5293690463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4869149588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000021 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3603 3436. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2428 613. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000000051 0.000001481 0.000000876 2 9 0.000000360 0.000001669 0.000001065 3 9 -0.000001179 -0.000000137 -0.000000528 4 8 -0.000000325 -0.000000188 -0.000000324 5 7 0.000001246 -0.000000353 0.000000236 6 7 0.000001485 -0.000000954 -0.000000200 7 7 0.000001834 -0.000001013 0.000000055 8 7 -0.000000317 0.000000375 0.000000070 9 7 -0.000000239 -0.000002957 -0.000001883 10 6 0.000001733 -0.000001491 -0.000000248 11 6 0.000001413 -0.000000435 0.000000281 12 6 0.000000801 0.000000300 0.000000484 13 6 -0.000000166 0.000000560 0.000000155 14 6 -0.000000482 0.000001107 0.000000490 15 6 -0.000001382 0.000001271 0.000000270 16 6 -0.000000192 0.000000809 0.000000511 17 6 0.000000157 0.000000831 0.000000541 18 6 -0.000000013 0.000000345 0.000000067 19 6 -0.000000091 -0.000002534 -0.000001470 20 6 -0.000000070 -0.000000380 -0.000000261 21 6 0.000000360 -0.000000504 -0.000000247 22 6 0.000000247 -0.000001249 -0.000000647 23 6 -0.000000203 -0.000001815 -0.000001108 24 6 -0.000000575 -0.000001692 -0.000001242 25 6 -0.000000487 -0.000001028 -0.000000778 26 6 -0.000000204 0.000000700 0.000000332 27 6 -0.000000739 0.000000120 -0.000000048 28 6 -0.000000808 0.000000291 0.000000000 29 6 -0.000000627 0.000001016 0.000000322 30 6 -0.000000207 0.000001438 0.000000860 31 6 0.000000073 0.000001265 0.000000770 32 1 0.000001891 -0.000002023 -0.000000576 33 1 0.000001446 0.000000111 0.000000565 34 1 -0.000000240 -0.000000360 -0.000000215 35 1 -0.000000222 0.000001504 0.000000928 36 1 0.000000304 0.000000963 0.000000684 37 1 0.000000698 -0.000000181 0.000000127 38 1 0.000000599 -0.000001375 -0.000000571 39 1 -0.000000894 -0.000002096 -0.000001547 40 1 -0.000000827 -0.000000880 -0.000000817 41 1 -0.000000847 -0.000000338 -0.000000478 42 1 -0.000000713 0.000001093 0.000000389 43 1 0.000000032 0.000001932 0.000001137 44 1 0.000001195 0.000000726 0.000000883 45 1 0.000001043 0.000000200 0.000000455 46 1 -0.000001651 0.000000754 -0.000000113 47 1 -0.000001641 0.000001692 0.000000429 48 1 -0.000001525 0.000001431 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002957 RMS 0.000000957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000257 RMS 0.000000068 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= -1.66D-10 DEPred=-1.69D-10 R= 9.77D-01 Trust test= 9.77D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00268 0.00436 0.00631 0.00850 Eigenvalues --- 0.01072 0.01293 0.01584 0.01661 0.01815 Eigenvalues --- 0.01906 0.01975 0.02051 0.02098 0.02135 Eigenvalues --- 0.02141 0.02155 0.02175 0.02191 0.02218 Eigenvalues --- 0.02228 0.02245 0.02254 0.02279 0.02372 Eigenvalues --- 0.02425 0.02506 0.02617 0.02808 0.03104 Eigenvalues --- 0.03536 0.03781 0.04178 0.04856 0.04898 Eigenvalues --- 0.05072 0.05526 0.05570 0.05817 0.06070 Eigenvalues --- 0.06221 0.06391 0.07058 0.07670 0.08025 Eigenvalues --- 0.09019 0.09340 0.09877 0.12188 0.12366 Eigenvalues --- 0.13428 0.14250 0.14652 0.15301 0.15637 Eigenvalues --- 0.15892 0.15972 0.15987 0.15996 0.16008 Eigenvalues --- 0.16030 0.16157 0.16308 0.17134 0.18994 Eigenvalues --- 0.19518 0.20344 0.21588 0.21835 0.21923 Eigenvalues --- 0.22713 0.23251 0.23443 0.24021 0.24139 Eigenvalues --- 0.24389 0.24838 0.25053 0.25149 0.25277 Eigenvalues --- 0.25771 0.26257 0.26698 0.27640 0.28311 Eigenvalues --- 0.29442 0.30245 0.30886 0.31535 0.33673 Eigenvalues --- 0.33974 0.34336 0.34422 0.34462 0.34666 Eigenvalues --- 0.34938 0.35169 0.35282 0.35432 0.35480 Eigenvalues --- 0.35561 0.35603 0.35651 0.35801 0.35853 Eigenvalues --- 0.35988 0.36310 0.36764 0.37351 0.38476 Eigenvalues --- 0.39600 0.40773 0.42452 0.43351 0.43791 Eigenvalues --- 0.44858 0.46074 0.46225 0.46375 0.47105 Eigenvalues --- 0.47770 0.47934 0.48327 0.48993 0.49427 Eigenvalues --- 0.50436 0.50685 0.52463 0.53011 0.53431 Eigenvalues --- 0.54622 0.55922 0.57719 0.60178 0.62214 Eigenvalues --- 0.67156 0.68460 1.27751 Eigenvalue 1 is 6.42D-06 Eigenvector: D65 D6 D67 D7 D5 1 -0.28484 -0.27306 -0.25899 -0.25491 -0.21319 D63 D66 D74 D2 D27 1 -0.19927 -0.15762 0.15724 0.15108 -0.14777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-2.87347566D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.20656 0.04776 0.68467 0.08075 -0.01973 Iteration 1 RMS(Cart)= 0.00000766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 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D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10910 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02650 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.520230D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992416 7.926271 6.674485 2 9 0 -2.012813 10.810206 2.836190 3 9 0 2.405683 9.478099 -0.005480 4 8 0 1.073164 8.394354 4.464426 5 7 0 1.118382 11.165214 5.087055 6 7 0 2.145382 10.902009 5.926416 7 7 0 2.710388 12.537584 4.470282 8 7 0 -0.510276 7.358260 6.485312 9 7 0 3.788278 4.284536 11.982189 10 6 0 3.071109 11.749490 5.517612 11 6 0 1.475777 12.135524 4.227525 12 6 0 -0.105452 10.395142 5.143028 13 6 0 -0.065142 9.168719 4.190193 14 6 0 -1.364588 8.317176 4.369819 15 6 0 -1.370802 7.101478 3.431847 16 6 0 -1.497894 7.857765 5.798259 17 6 0 -2.208667 7.236066 8.038989 18 6 0 -0.890095 7.008177 7.764563 19 6 0 2.997585 4.747221 11.271075 20 6 0 0.110573 6.431327 8.681489 21 6 0 -0.107802 6.401565 10.064137 22 6 0 0.833101 5.847175 10.916916 23 6 0 2.017930 5.319313 10.391286 24 6 0 2.251960 5.351872 9.012394 25 6 0 1.301722 5.905073 8.168328 26 6 0 0.058991 9.653599 2.748376 27 6 0 1.184427 9.329536 1.992910 28 6 0 1.307923 9.805452 0.697713 29 6 0 0.345564 10.605354 0.104147 30 6 0 -0.782872 10.935009 0.846546 31 6 0 -0.904608 10.458182 2.140360 32 1 0 4.038768 11.805500 5.995649 33 1 0 0.814010 12.512963 3.461308 34 1 0 0.913093 7.954408 5.318294 35 1 0 -2.220331 8.953371 4.133343 36 1 0 -2.756996 7.022378 8.944267 37 1 0 -1.011022 6.829440 10.485059 38 1 0 0.658654 5.829523 11.986527 39 1 0 3.171172 4.943544 8.608245 40 1 0 1.476992 5.926928 7.099251 41 1 0 1.959539 8.711325 2.425280 42 1 0 0.477165 10.960365 -0.910688 43 1 0 -1.567715 11.557575 0.433972 44 1 0 -0.945212 11.045646 4.896461 45 1 0 -0.213815 10.059737 6.174859 46 1 0 -0.489619 6.482502 3.612909 47 1 0 -2.265656 6.497511 3.598680 48 1 0 -1.362902 7.423540 2.388154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899919 0.000000 3 F 8.727518 5.419659 0.000000 4 O 4.651064 4.243908 4.788546 0.000000 5 N 5.468943 3.872571 5.517012 2.840313 0.000000 6 N 5.984279 5.181556 6.105954 3.094415 1.352233 7 N 7.657982 5.287980 5.430077 4.454986 2.190501 8 N 2.553320 5.243057 7.424750 2.768528 4.370417 9 N 9.349426 12.644617 13.137308 8.987725 10.100245 10 C 7.260971 5.823963 6.008873 4.044494 2.083243 11 C 6.608341 3.982781 5.083794 3.770222 1.344628 12 C 4.095759 3.021888 5.801198 2.419254 1.447036 13 C 4.035383 2.884654 4.878972 1.403776 2.488188 14 C 2.848529 2.997901 5.891173 2.440808 3.845892 15 C 3.718146 3.810728 5.632529 2.951392 5.044769 16 C 1.733799 4.213775 7.179609 2.945738 4.276672 17 C 1.718289 6.315216 9.541091 4.988942 5.934759 18 C 2.539866 6.324933 8.794102 4.082496 5.337038 19 C 8.192382 11.533047 12.243049 7.958356 9.108465 20 C 3.986410 7.605977 9.487559 4.750124 6.028708 21 C 4.704834 8.678042 10.824965 6.059922 6.997658 22 C 6.079099 9.900962 11.617029 6.941209 7.896215 23 C 6.761243 10.172329 11.204401 6.743599 7.944722 24 C 6.292601 9.280475 9.918238 5.597345 7.105507 25 C 4.975583 7.967319 8.988681 4.468517 6.098929 26 C 5.263941 2.374410 3.622360 2.357769 2.979381 27 C 6.429020 3.622961 2.346722 2.644870 3.598306 28 C 7.599081 4.075525 1.344141 4.029198 4.599044 29 C 7.841488 3.614964 2.350917 4.942667 5.073467 30 C 6.920944 2.342438 3.607688 4.794670 4.652922 31 C 5.597124 1.355071 4.064876 3.684053 3.643541 32 H 8.058957 6.898872 6.640580 4.772355 3.124766 33 H 6.771346 3.358733 4.874673 4.246922 2.133571 34 H 4.134373 4.783028 5.735157 0.973789 3.225661 35 H 2.847534 2.274534 6.229382 3.356967 4.116894 36 H 2.454456 7.225653 10.619877 6.051563 6.860009 37 H 4.432769 8.680742 11.346395 6.560549 7.243738 38 H 6.778234 10.755120 12.655926 7.958151 8.734051 39 H 7.115188 9.726667 9.764447 5.786273 7.437869 40 H 4.914611 7.361986 7.996905 3.632295 5.622915 41 H 6.572207 4.511511 2.587582 2.245940 3.716741 42 H 8.875728 4.501292 2.595321 5.985940 6.035399 43 H 7.359358 2.554863 4.506132 5.764094 5.387045 44 H 4.133148 2.332364 6.141231 3.360036 2.075823 45 H 3.538633 3.866046 6.737705 2.712084 2.044540 46 H 4.209716 4.653217 5.518072 2.612001 5.165904 47 H 3.468445 4.386874 6.610241 3.936400 5.954362 48 H 4.613099 3.477446 4.914563 3.344817 5.238412 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463523 6.423272 0.000000 9 N 9.119344 11.211753 7.625024 0.000000 10 C 1.319968 1.359453 5.748536 9.901042 0.000000 11 C 2.203669 1.320927 5.644843 11.274772 2.087685 12 C 2.436569 3.601611 3.344885 9.963672 3.473487 13 C 3.302299 4.373931 2.956937 9.970922 4.272995 14 C 4.628634 5.867484 2.474810 10.038048 5.724825 15 C 5.747213 6.876461 3.182781 10.375915 6.759068 16 C 4.749453 6.432252 1.302665 8.885526 6.008334 17 C 6.071231 8.064668 2.305076 7.760393 7.389477 18 C 5.268286 7.374965 1.379602 6.862489 6.574190 19 C 8.195917 10.345193 6.482757 1.159722 9.063085 20 C 5.631863 7.860005 2.463301 5.387842 6.859865 21 C 6.515487 8.768361 3.726290 4.831167 7.705626 22 C 7.223471 9.478654 4.871053 3.508520 8.306534 23 C 7.149672 9.361689 5.079937 2.595355 8.136895 24 C 6.351271 8.513249 4.247550 3.509866 7.335805 25 C 5.541417 7.723347 2.868384 4.832663 6.656894 26 C 4.001437 4.279280 4.422368 11.313608 4.597204 27 C 4.343797 4.330993 5.190339 11.489898 4.673250 28 C 5.407690 4.864539 6.541475 12.805158 5.488127 29 C 6.101325 5.328137 7.210780 13.888588 6.167921 30 C 5.863518 5.282289 6.683048 13.752336 6.110271 31 C 4.881971 4.777096 5.351973 12.529911 5.373977 32 H 2.099047 2.151112 6.380557 9.615941 1.080750 33 H 3.231792 2.148229 6.121217 12.213054 3.147344 34 H 3.252185 4.995488 1.934761 8.132782 4.370288 35 H 5.106051 6.105089 3.316690 10.931870 6.142786 36 H 6.942066 8.962496 3.347690 7.717860 8.249507 37 H 6.879675 9.088968 4.065510 5.634821 8.096062 38 H 8.041481 10.281130 5.828104 3.490208 9.094659 39 H 6.614209 8.660514 4.887817 3.492651 7.475488 40 H 5.154971 7.220355 2.524849 5.646466 6.240595 41 H 4.134198 4.402961 4.941116 10.689960 4.475327 42 H 7.037922 6.035706 8.285591 14.891488 6.976697 43 H 6.662117 5.962750 7.441179 14.661005 6.884687 44 H 3.260861 3.971262 4.038618 10.877779 4.124568 45 H 2.517332 4.194792 2.735369 9.115633 3.752062 46 H 5.641595 6.902113 3.003012 9.652788 6.636855 47 H 6.653963 7.874211 3.486387 10.574998 7.729596 48 H 6.076768 6.861516 4.185444 11.332850 6.940303 11 12 13 14 15 11 C 0.000000 12 C 2.523363 0.000000 13 C 3.343315 1.553587 0.000000 14 C 4.761061 2.549749 1.563954 0.000000 15 C 5.837614 3.921412 2.559946 1.535497 0.000000 16 C 5.441428 2.967575 2.521360 1.506410 2.487574 17 C 7.218523 4.773873 4.810725 3.917152 4.684643 18 C 6.663158 4.354267 4.257300 3.669184 4.360299 19 C 10.320587 8.892739 8.892065 8.910695 9.277867 20 C 7.364743 5.317819 5.262692 4.931839 5.495663 21 C 8.333789 6.337663 6.493241 6.137943 6.787659 22 C 9.203495 7.409634 7.555680 7.334524 7.902957 23 C 9.205792 7.603749 7.590169 7.529056 7.943136 24 C 8.337587 6.779673 6.571979 6.589838 6.879537 25 C 7.374194 5.594041 5.324027 5.230308 5.568484 26 C 3.217937 2.512227 1.526222 2.538046 3.004124 27 C 3.598882 3.566868 2.532851 3.629331 3.682930 28 C 4.232846 4.701722 3.806331 4.779293 4.686420 29 C 4.541041 5.063391 4.350675 5.133842 5.128025 30 C 4.239547 4.382935 3.849012 4.427742 4.661052 31 C 3.582732 3.107835 2.563051 3.125055 3.626670 32 H 3.131149 4.459892 5.201381 6.633852 7.613432 33 H 1.080502 2.856354 3.533857 4.814178 5.835961 34 H 4.357536 2.650535 1.924606 2.493800 3.082587 35 H 4.878133 2.751523 2.166667 1.092227 2.154833 36 H 8.142990 5.731984 5.869759 4.953875 5.684590 37 H 8.572947 6.486261 6.781759 6.303534 7.067619 38 H 10.031722 8.262095 8.512164 8.264150 8.883643 39 H 8.590089 7.243198 6.917009 7.065322 7.216737 40 H 6.840575 5.127950 4.620606 4.608434 4.789504 41 H 3.899647 3.805993 2.724603 3.871228 3.833530 42 H 5.364649 6.107896 5.433514 6.185649 6.096195 43 H 4.897746 5.066032 4.698251 5.102190 5.374275 44 H 2.737973 1.090480 2.190020 2.810298 4.228791 45 H 3.309943 1.090374 2.180577 2.760248 4.196907 46 H 6.016410 4.218720 2.780144 2.168989 1.091969 47 H 6.795657 4.716251 3.511055 2.172041 1.092416 48 H 5.800360 4.242750 2.824390 2.173841 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735408 6.614060 5.702772 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717053 3.035003 2.503598 3.719810 1.400103 22 C 5.972995 4.411784 3.775535 2.453634 2.420829 23 C 6.316696 5.203015 4.267147 1.435633 2.792488 24 C 5.538192 4.939119 3.764696 2.454220 2.420797 25 C 4.155488 3.756474 2.486750 3.720701 1.399683 26 C 3.866613 6.243182 5.749883 10.263736 6.751854 27 C 4.882789 7.242290 6.557768 10.505688 7.368166 28 C 6.138539 8.535952 7.911788 11.842155 8.749803 29 C 6.585628 8.990991 8.552690 12.886086 9.541935 30 C 5.873683 8.212571 7.955531 12.698480 9.081175 31 C 4.527072 6.846636 6.598060 11.454786 7.748066 32 H 6.802808 8.005337 7.101905 8.873190 7.178175 33 H 5.698869 7.611661 7.191985 11.227965 8.045583 34 H 2.460196 4.202806 3.182934 7.075786 3.778213 35 H 2.119956 4.266538 4.328864 9.791096 5.699075 36 H 3.490068 1.079748 2.208444 6.611020 2.939617 37 H 4.822924 2.753717 2.729042 4.585018 2.160864 38 H 6.859965 5.077691 4.648960 2.674669 3.403797 39 H 6.179715 5.875574 4.633400 2.675694 3.403840 40 H 3.777652 4.022565 2.686045 4.594347 2.150580 41 H 4.905037 7.145911 6.287214 9.748833 6.910660 42 H 7.650944 10.058867 9.630636 13.905071 10.613973 43 H 6.516828 8.770551 8.654118 13.589176 9.854777 44 H 3.358762 5.097519 4.952797 9.790379 6.060781 45 H 2.576697 3.927790 3.506641 8.031646 4.421966 46 H 2.771953 4.807615 4.203920 8.591816 5.104249 47 H 2.697758 4.501672 4.416733 9.467357 5.611220 48 H 3.440289 5.716852 5.413118 10.250991 6.539242 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386158 0.000000 26 C 8.007740 9.045063 9.002086 7.908976 6.706095 27 C 8.682602 9.585831 9.343946 8.138464 7.062329 28 C 10.065815 10.969300 10.704901 9.479425 8.427519 29 C 10.820295 11.823449 11.686071 10.516192 9.382851 30 C 10.294262 11.397798 11.422898 10.347111 9.124379 31 C 8.937409 10.065235 10.150220 9.124866 7.869884 32 H 7.934051 8.366411 8.091727 7.344573 6.857624 33 H 9.044129 10.000960 10.060945 9.174066 8.127614 34 H 5.096722 5.982592 5.822340 4.712975 3.531784 35 H 6.793292 8.061561 8.386363 7.535073 6.162636 36 H 2.942405 4.261602 5.272022 5.280613 4.280613 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391063 2.142751 1.083570 41 H 8.243848 9.032170 8.658314 7.400102 6.425758 42 H 11.898387 12.890447 12.725173 11.535712 10.424221 43 H 11.020702 12.176400 12.284986 11.255666 10.000236 44 H 6.998116 8.150607 8.471376 7.718930 6.494560 45 H 5.340407 6.428750 6.725367 6.024587 4.850980 46 H 6.463024 7.449950 7.320329 6.160278 4.928912 47 H 6.816720 7.973820 8.116449 7.143503 5.827422 48 H 7.844770 8.946907 8.939123 7.825573 6.543422 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384248 32 H 5.569029 5.504505 6.286957 7.056196 7.107688 33 H 3.042086 3.525281 3.900260 3.889594 3.446295 34 H 3.197064 3.608708 4.993198 5.876813 5.635319 35 H 2.757492 4.039224 4.997817 5.054432 4.098319 36 H 7.296723 8.317401 9.605973 10.030519 9.207548 37 H 8.305243 9.120694 10.489342 11.129294 10.478964 38 H 10.016316 10.601835 11.986112 12.810056 12.338686 39 H 8.136852 8.182098 9.470288 10.599992 10.572421 40 H 5.901603 6.143130 7.486736 8.491129 8.323712 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409951 3.868944 3.377690 2.162440 1.083413 44 H 2.749633 3.988859 4.923838 4.982593 4.054677 45 H 3.461236 4.469560 5.690297 6.120797 5.429627 46 H 3.332304 3.678645 4.771951 5.477850 5.250103 47 H 4.010972 4.743620 5.668205 5.992045 5.428102 48 H 2.669214 3.205920 3.957828 4.273112 3.878584 31 32 33 34 35 31 C 0.000000 32 H 6.412135 0.000000 33 H 2.986750 4.162025 0.000000 34 H 4.435333 5.005953 4.923275 0.000000 35 H 2.822687 7.125949 4.725415 3.495766 0.000000 36 H 7.844057 8.817881 8.541747 5.242701 5.211692 37 H 9.100170 8.391446 9.217714 5.627009 6.805719 38 H 10.991600 9.111976 10.833830 7.003228 8.928577 39 H 9.426385 7.393567 9.452157 4.998800 8.072903 40 H 7.127052 6.506785 7.553147 2.756894 5.623715 41 H 3.366901 5.161845 4.103418 3.168202 4.521878 42 H 3.386795 7.816441 4.651706 6.930081 6.061910 43 H 2.135448 7.901036 3.968645 6.556968 4.570901 44 H 2.818306 5.160005 2.703247 3.631390 2.566299 45 H 4.112558 4.600464 3.799750 2.536935 3.068866 46 H 4.259888 7.383634 6.171620 2.653761 3.061276 47 H 4.434644 8.582888 6.759355 3.896673 2.513796 48 H 3.079040 7.835409 5.638513 3.748025 2.474117 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.727041 2.458059 0.000000 39 H 6.291077 4.956791 4.302383 0.000000 40 H 4.746657 4.297492 4.956272 2.472722 0.000000 41 H 8.221644 8.793506 10.070478 7.341204 5.461842 42 H 11.094488 12.212382 13.881521 11.578855 9.512847 43 H 9.716354 11.121580 13.085444 11.533482 9.241232 44 H 5.987820 7.000940 8.947031 8.243640 6.076235 45 H 4.833522 5.445014 7.240952 6.599616 4.559982 46 H 5.818578 6.900629 8.477169 6.381471 4.041139 47 H 5.393719 7.007603 8.908073 7.554445 5.156255 48 H 6.714689 8.126293 9.937622 8.086886 5.700813 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519187 0.000000 44 H 4.471394 5.979415 4.534687 0.000000 45 H 4.538835 7.175901 6.085586 1.772360 0.000000 46 H 3.518023 6.438078 6.084760 4.762074 4.408658 47 H 4.912241 6.911912 6.008890 4.910534 4.851413 48 H 3.563479 5.174682 4.577229 4.425575 4.754900 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321112 0.0729815 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5281870674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4857330076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2736 2720. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 2347 2286. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 2 cycles NFock= 2 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 -0.000000389 0.000001668 0.000000772 2 9 0.000000155 0.000001572 0.000001196 3 9 -0.000001539 0.000000085 -0.000000352 4 8 -0.000000760 -0.000000194 -0.000000104 5 7 0.000000734 -0.000000916 0.000000323 6 7 0.000001373 -0.000000660 -0.000000213 7 7 0.000001474 -0.000001035 0.000000014 8 7 -0.000000992 0.000000229 -0.000000197 9 7 -0.000000569 -0.000002936 -0.000002398 10 6 0.000001854 -0.000001915 -0.000000255 11 6 0.000001662 -0.000000277 0.000000504 12 6 0.000001522 0.000000407 0.000000281 13 6 -0.000000127 0.000000787 0.000000200 14 6 -0.000000333 0.000001087 0.000000645 15 6 -0.000001390 0.000001340 0.000000258 16 6 0.000000430 0.000000574 0.000000810 17 6 0.000000218 0.000000933 0.000000786 18 6 0.000000295 0.000000351 -0.000000276 19 6 0.000000543 -0.000002532 -0.000000597 20 6 -0.000000159 -0.000000529 -0.000000226 21 6 0.000000520 -0.000000641 -0.000000305 22 6 -0.000000029 -0.000001084 -0.000000964 23 6 -0.000000058 -0.000001935 -0.000001241 24 6 -0.000000999 -0.000001374 -0.000001402 25 6 -0.000000469 -0.000001155 -0.000000724 26 6 -0.000000091 0.000000642 0.000000272 27 6 -0.000000787 0.000000063 0.000000056 28 6 -0.000000428 0.000000133 -0.000000177 29 6 -0.000000568 0.000001064 0.000000212 30 6 -0.000000174 0.000001350 0.000000918 31 6 0.000000266 0.000001269 0.000000816 32 1 0.000001948 -0.000002001 -0.000000619 33 1 0.000001486 0.000000173 0.000000434 34 1 0.000000064 -0.000000297 -0.000000252 35 1 -0.000000480 0.000001582 0.000000828 36 1 0.000000364 0.000000999 0.000000669 37 1 0.000000636 -0.000000128 0.000000188 38 1 0.000000645 -0.000001388 -0.000000435 39 1 -0.000000765 -0.000002104 -0.000001525 40 1 -0.000000842 -0.000000794 -0.000000823 41 1 -0.000000853 -0.000000208 -0.000000428 42 1 -0.000000657 0.000001081 0.000000403 43 1 -0.000000067 0.000001929 0.000001141 44 1 0.000001041 0.000000779 0.000000706 45 1 0.000001132 0.000000188 0.000000531 46 1 -0.000001711 0.000000900 -0.000000086 47 1 -0.000001668 0.000001589 0.000000414 48 1 -0.000001462 0.000001331 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002936 RMS 0.000000981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000847 RMS 0.000000162 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= -8.69D-11 DEPred=-5.52D-12 R= 1.57D+01 Trust test= 1.57D+01 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00276 0.00459 0.00627 0.00775 Eigenvalues --- 0.01008 0.01368 0.01601 0.01685 0.01868 Eigenvalues --- 0.01955 0.02004 0.02024 0.02105 0.02125 Eigenvalues --- 0.02134 0.02163 0.02182 0.02193 0.02210 Eigenvalues --- 0.02245 0.02253 0.02268 0.02282 0.02327 Eigenvalues --- 0.02422 0.02493 0.02558 0.02589 0.03113 Eigenvalues --- 0.03718 0.03846 0.04075 0.04530 0.05007 Eigenvalues --- 0.05411 0.05499 0.05588 0.05806 0.06082 Eigenvalues --- 0.06146 0.06532 0.07034 0.07193 0.07874 Eigenvalues --- 0.08499 0.09427 0.09685 0.10432 0.12463 Eigenvalues --- 0.14114 0.14584 0.15071 0.15121 0.15734 Eigenvalues --- 0.15936 0.15965 0.15981 0.16003 0.16014 Eigenvalues --- 0.16022 0.16106 0.16263 0.18795 0.18855 Eigenvalues --- 0.19034 0.20472 0.21076 0.22005 0.22244 Eigenvalues --- 0.22810 0.22964 0.23341 0.23736 0.23818 Eigenvalues --- 0.24130 0.24312 0.24734 0.24955 0.25135 Eigenvalues --- 0.25408 0.26142 0.27110 0.27628 0.28477 Eigenvalues --- 0.28939 0.29732 0.30011 0.31242 0.31719 Eigenvalues --- 0.33626 0.33980 0.34379 0.34552 0.34613 Eigenvalues --- 0.34818 0.35106 0.35199 0.35457 0.35468 Eigenvalues --- 0.35532 0.35574 0.35601 0.35663 0.35815 Eigenvalues --- 0.35950 0.36127 0.36537 0.37363 0.38501 Eigenvalues --- 0.39559 0.40872 0.41999 0.42695 0.43295 Eigenvalues --- 0.44436 0.45428 0.46131 0.46211 0.47036 Eigenvalues --- 0.47513 0.47811 0.48034 0.48486 0.48910 Eigenvalues --- 0.49919 0.50456 0.51697 0.52277 0.53952 Eigenvalues --- 0.54217 0.55915 0.56787 0.59399 0.59683 Eigenvalues --- 0.66771 0.67428 1.28712 Eigenvalue 1 is 1.93D-05 Eigenvector: D6 D5 D7 D34 D33 1 0.35361 0.34327 0.31713 -0.22032 -0.21996 D35 D18 D31 D30 D17 1 -0.21911 0.19454 -0.19208 -0.19172 0.19099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-1.30116928D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05783 0.22256 0.05308 0.54697 0.11956 Iteration 1 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86212 0.00000 0.00000 0.00000 0.00000 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89625 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023 A44 2.24674 0.00000 0.00000 0.00000 0.00000 2.24674 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07664 0.00000 0.00000 0.00000 0.00000 2.07665 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09189 0.00000 0.00000 0.00000 0.00000 2.09190 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09506 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09202 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14239 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00006 0.00000 0.00000 0.00000 0.00000 0.00007 D2 3.12797 0.00000 0.00000 0.00000 0.00000 3.12797 D3 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D4 -3.11254 0.00000 0.00000 0.00000 0.00000 -3.11254 D5 1.25268 0.00000 -0.00001 0.00000 -0.00001 1.25267 D6 -0.86164 0.00000 -0.00001 0.00000 -0.00001 -0.86165 D7 -2.96206 0.00000 -0.00001 0.00000 -0.00001 -2.96207 D8 0.00543 0.00000 0.00000 0.00000 0.00000 0.00542 D9 3.08587 0.00000 0.00000 0.00000 0.00000 3.08587 D10 -0.00664 0.00000 0.00000 0.00000 0.00000 -0.00664 D11 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14157 D12 -3.08046 0.00000 0.00000 0.00000 0.00000 -3.08046 D13 0.06780 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -1.06648 D52 -2.13190 0.00000 0.00000 0.00000 0.00000 -2.13190 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00572 0.00000 0.00000 0.00000 0.00000 1.00573 D55 3.10258 0.00000 0.00000 0.00000 0.00000 3.10258 D56 -1.08943 0.00000 0.00000 0.00000 0.00000 -1.08943 D57 -1.13281 0.00000 0.00000 0.00000 0.00000 -1.13280 D58 0.96405 0.00000 0.00000 0.00000 0.00000 0.96405 D59 3.05523 0.00000 0.00000 0.00000 0.00001 3.05523 D60 3.08364 0.00000 0.00000 0.00000 0.00000 3.08364 D61 -1.10269 0.00000 0.00000 0.00000 0.00000 -1.10268 D62 0.98849 0.00000 0.00000 0.00000 0.00000 0.98849 D63 2.36883 0.00000 0.00000 0.00000 0.00000 2.36883 D64 -0.78777 0.00000 0.00000 0.00000 0.00000 -0.78777 D65 -1.76582 0.00000 -0.00001 0.00000 -0.00001 -1.76583 D66 1.36076 0.00000 0.00000 0.00000 0.00000 1.36076 D67 0.30883 0.00000 -0.00001 0.00000 -0.00001 0.30882 D68 -2.84778 0.00000 0.00000 0.00000 0.00000 -2.84778 D69 -0.01464 0.00000 0.00000 0.00000 0.00000 -0.01464 D70 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D71 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02662 0.00000 0.00000 0.00000 0.00000 -0.02662 D73 2.83223 0.00000 0.00000 0.00000 0.00000 2.83223 D74 -0.30744 0.00000 0.00000 0.00000 0.00000 -0.30744 D75 -0.32087 0.00000 0.00000 0.00000 0.00000 -0.32087 D76 2.82264 0.00000 0.00000 0.00000 0.00000 2.82264 D77 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D78 -0.02870 0.00000 0.00000 0.00000 0.00000 -0.02870 D79 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D80 3.11099 0.00000 0.00000 0.00000 0.00000 3.11099 D81 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13552 D82 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D83 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D84 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01623 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00442 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10910 D102 0.02650 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.771401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992421 7.926272 6.674483 2 9 0 -2.012816 10.810200 2.836191 3 9 0 2.405685 9.478103 -0.005476 4 8 0 1.073161 8.394351 4.464427 5 7 0 1.118380 11.165207 5.087059 6 7 0 2.145380 10.901996 5.926417 7 7 0 2.710390 12.537576 4.470291 8 7 0 -0.510281 7.358259 6.485310 9 7 0 3.788286 4.284542 11.982178 10 6 0 3.071110 11.749475 5.517616 11 6 0 1.475778 12.135520 4.227534 12 6 0 -0.105455 10.395139 5.143028 13 6 0 -0.065145 9.168717 4.190194 14 6 0 -1.364592 8.317173 4.369816 15 6 0 -1.370800 7.101474 3.431845 16 6 0 -1.497899 7.857763 5.798256 17 6 0 -2.208669 7.236071 8.038989 18 6 0 -0.890098 7.008181 7.764562 19 6 0 2.997591 4.747229 11.271067 20 6 0 0.110571 6.431331 8.681487 21 6 0 -0.107800 6.401572 10.064136 22 6 0 0.833105 5.847182 10.916913 23 6 0 2.017933 5.319320 10.391281 24 6 0 2.251958 5.351877 9.012388 25 6 0 1.301718 5.905076 8.168324 26 6 0 0.058991 9.653598 2.748378 27 6 0 1.184428 9.329537 1.992914 28 6 0 1.307925 9.805454 0.697717 29 6 0 0.345567 10.605357 0.104151 30 6 0 -0.782871 10.935011 0.846549 31 6 0 -0.904608 10.458181 2.140363 32 1 0 4.038770 11.805481 5.995652 33 1 0 0.814012 12.512964 3.461317 34 1 0 0.913094 7.954408 5.318296 35 1 0 -2.220336 8.953366 4.133337 36 1 0 -2.756998 7.022386 8.944269 37 1 0 -1.011018 6.829450 10.485060 38 1 0 0.658660 5.829533 11.986524 39 1 0 3.171170 4.943549 8.608237 40 1 0 1.476986 5.926931 7.099246 41 1 0 1.959540 8.711326 2.425284 42 1 0 0.477170 10.960370 -0.910683 43 1 0 -1.567714 11.557577 0.433975 44 1 0 -0.945212 11.045644 4.896456 45 1 0 -0.213822 10.059735 6.174860 46 1 0 -0.489617 6.482500 3.612914 47 1 0 -2.265653 6.497505 3.598673 48 1 0 -1.362892 7.423533 2.388151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899914 0.000000 3 F 8.727518 5.419659 0.000000 4 O 4.651065 4.243905 4.788546 0.000000 5 N 5.468939 3.872574 5.517008 2.840309 0.000000 6 N 5.984274 5.181556 6.105947 3.094407 1.352232 7 N 7.657979 5.287985 5.430075 4.454983 2.190501 8 N 2.553320 5.243050 7.424749 2.768528 4.370411 9 N 9.349428 12.644606 13.137294 8.987714 10.100228 10 C 7.260966 5.823967 6.008866 4.044486 2.083244 11 C 6.608338 3.982787 5.083794 3.770221 1.344628 12 C 4.095758 3.021887 5.801196 2.419254 1.447034 13 C 4.035382 2.884652 4.878972 1.403775 2.488186 14 C 2.848530 2.997897 5.891173 2.440808 3.845892 15 C 3.718151 3.810727 5.632529 2.951389 5.044767 16 C 1.733800 4.213770 7.179609 2.945739 4.276670 17 C 1.718290 6.315209 9.541090 4.988940 5.934750 18 C 2.539867 6.324926 8.794100 4.082493 5.337029 19 C 8.192384 11.533037 12.243037 7.958347 9.108449 20 C 3.986411 7.605968 9.487555 4.750118 6.028696 21 C 4.704837 8.678034 10.824959 6.059916 6.997644 22 C 6.079101 9.900954 11.617021 6.941201 7.896199 23 C 6.761245 10.172320 11.204391 6.743590 7.944706 24 C 6.292601 9.280464 9.918228 5.597335 7.105492 25 C 4.975582 7.967309 8.988674 4.468510 6.098916 26 C 5.263940 2.374410 3.622359 2.357767 2.979378 27 C 6.429021 3.622961 2.346722 2.644868 3.598302 28 C 7.599081 4.075526 1.344141 4.029197 4.599041 29 C 7.841487 3.614965 2.350916 4.942666 5.073464 30 C 6.920942 2.342439 3.607688 4.794668 4.652920 31 C 5.597122 1.355072 4.064876 3.684051 3.643540 32 H 8.058952 6.898875 6.640571 4.772347 3.124767 33 H 6.771345 3.358742 4.874675 4.246924 2.133571 34 H 4.134378 4.783027 5.735157 0.973789 3.225654 35 H 2.847536 2.274530 6.229381 3.356969 4.116898 36 H 2.454457 7.225646 10.619876 6.051561 6.859999 37 H 4.432773 8.680736 11.346390 6.560544 7.243724 38 H 6.778237 10.755112 12.655917 7.958144 8.734036 39 H 7.115188 9.726655 9.764435 5.786263 7.437853 40 H 4.914609 7.361975 7.996898 3.632287 5.622902 41 H 6.572208 4.511510 2.587583 2.245939 3.716735 42 H 8.875728 4.501293 2.595319 5.985938 6.035396 43 H 7.359355 2.554864 4.506132 5.764092 5.387044 44 H 4.133150 2.332360 6.141224 3.360035 2.075822 45 H 3.538630 3.866043 6.737704 2.712086 2.044539 46 H 4.209716 4.653216 5.518076 2.611996 5.165898 47 H 3.468454 4.386872 6.610239 3.936399 5.954361 48 H 4.613106 3.477450 4.914558 3.344811 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463516 6.423266 0.000000 9 N 9.119324 11.211729 7.625022 0.000000 10 C 1.319968 1.359453 5.748528 9.901016 0.000000 11 C 2.203668 1.320927 5.644839 11.274753 2.087685 12 C 2.436567 3.601610 3.344883 9.963662 3.473486 13 C 3.302294 4.373930 2.956934 9.970912 4.272992 14 C 4.628631 5.867485 2.474808 10.038043 5.724823 15 C 5.747206 6.876459 3.182778 10.375907 6.759062 16 C 4.749449 6.432250 1.302665 8.885524 6.008330 17 C 6.071220 8.064658 2.305075 7.760395 7.389466 18 C 5.268273 7.374954 1.379602 6.862490 6.574178 19 C 8.195896 10.345170 6.482756 1.159722 9.063060 20 C 5.631847 7.859991 2.463300 5.387842 6.859849 21 C 6.515470 8.768343 3.726290 4.831168 7.705607 22 C 7.223452 9.478634 4.871052 3.508522 8.306511 23 C 7.149652 9.361669 5.079936 2.595355 8.136872 24 C 6.351251 8.513229 4.247548 3.509865 7.335782 25 C 5.541400 7.723332 2.868382 4.832663 6.656876 26 C 4.001431 4.279279 4.422365 11.313596 4.597199 27 C 4.343790 4.330990 5.190337 11.489884 4.673243 28 C 5.407684 4.864537 6.541473 12.805144 5.488121 29 C 6.101320 5.328136 7.210777 13.888575 6.167917 30 C 5.863515 5.282290 6.683045 13.752324 6.110269 31 C 4.881967 4.777097 5.351969 12.529899 5.373975 32 H 2.099048 2.151112 6.380550 9.615911 1.080750 33 H 3.231792 2.148228 6.121215 12.213038 3.147344 34 H 3.252171 4.995480 1.934764 8.132770 4.370274 35 H 5.106053 6.105093 3.316689 10.931868 6.142789 36 H 6.942054 8.962484 3.347689 7.717863 8.249494 37 H 6.879658 9.088950 4.065511 5.634823 8.096043 38 H 8.041462 10.281109 5.828104 3.490210 9.094636 39 H 6.614189 8.660494 4.887814 3.492649 7.475465 40 H 5.154954 7.220340 2.524846 5.646465 6.240577 41 H 4.134187 4.402956 4.941115 10.689946 4.475316 42 H 7.037917 6.035705 8.285588 14.891474 6.976693 43 H 6.662115 5.962753 7.441175 14.660994 6.884687 44 H 3.260861 3.971260 4.038618 10.877773 4.124568 45 H 2.517332 4.194790 2.735369 9.115627 3.752062 46 H 5.641583 6.902108 3.003005 9.652774 6.636844 47 H 6.653958 7.874210 3.486388 10.574995 7.729591 48 H 6.076760 6.861514 4.185441 11.332839 6.940296 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 C 3.343315 1.553586 0.000000 14 C 4.761063 2.549750 1.563955 0.000000 15 C 5.837615 3.921412 2.559946 1.535497 0.000000 16 C 5.441428 2.967576 2.521359 1.506410 2.487575 17 C 7.218514 4.773868 4.810722 3.917152 4.684647 18 C 6.663148 4.354261 4.257296 3.669183 4.360299 19 C 10.320568 8.892730 8.892057 8.910691 9.277861 20 C 7.364731 5.317813 5.262686 4.931837 5.495661 21 C 8.333775 6.337656 6.493235 6.137942 6.787658 22 C 9.203478 7.409625 7.555673 7.334521 7.902954 23 C 9.205775 7.603740 7.590161 7.529053 7.943130 24 C 8.337572 6.779663 6.571970 6.589832 6.879529 25 C 7.374181 5.594033 5.324019 5.230304 5.568477 26 C 3.217938 2.512225 1.526222 2.538047 3.004125 27 C 3.598882 3.566865 2.532851 3.629331 3.682930 28 C 4.232847 4.701719 3.806331 4.779293 4.686420 29 C 4.541042 5.063387 4.350674 5.133841 5.128027 30 C 4.239548 4.382931 3.849011 4.427741 4.661054 31 C 3.582734 3.107832 2.563050 3.125054 3.626671 32 H 3.131149 4.459891 5.201376 6.633849 7.613424 33 H 1.080503 2.856354 3.533861 4.814182 5.835966 34 H 4.357531 2.650534 1.924607 2.493806 3.082591 35 H 4.878139 2.751528 2.166670 1.092228 2.154833 36 H 8.142980 5.731978 5.869756 4.953876 5.684594 37 H 8.572932 6.486253 6.781753 6.303534 7.067622 38 H 10.031704 8.262086 8.512156 8.264148 8.883641 39 H 8.590073 7.243188 6.916999 7.065315 7.216727 40 H 6.840563 5.127942 4.620597 4.608428 4.789494 41 H 3.899645 3.805990 2.724603 3.871229 3.833530 42 H 5.364649 6.107893 5.433513 6.185648 6.096197 43 H 4.897749 5.066029 4.698249 5.102188 5.374277 44 H 2.737970 1.090481 2.190019 2.810300 4.228793 45 H 3.309941 1.090374 2.180577 2.760249 4.196908 46 H 6.016409 4.218717 2.780142 2.168987 1.091969 47 H 6.795660 4.716253 3.511055 2.172042 1.092416 48 H 5.800362 4.242751 2.824389 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735406 6.614062 5.702773 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717053 3.035005 2.503598 3.719811 1.400103 22 C 5.972994 4.411785 3.775535 2.453635 2.420829 23 C 6.316695 5.203016 4.267148 1.435633 2.792488 24 C 5.538189 4.939119 3.764696 2.454221 2.420797 25 C 4.155485 3.756473 2.486749 3.720701 1.399683 26 C 3.866612 6.243179 5.749878 10.263726 6.751848 27 C 4.882789 7.242288 6.557764 10.505677 7.368160 28 C 6.138539 8.535950 7.911785 11.842143 8.749797 29 C 6.585627 8.990988 8.552686 12.886074 9.541929 30 C 5.873681 8.212567 7.955526 12.698469 9.081169 31 C 4.527069 6.846631 6.598055 11.454776 7.748059 32 H 6.802804 8.005325 7.101892 8.873161 7.178157 33 H 5.698870 7.611655 7.191978 11.227950 8.045574 34 H 2.460201 4.202807 3.182933 7.075776 3.778208 35 H 2.119957 4.266539 4.328864 9.791095 5.699075 36 H 3.490068 1.079748 2.208444 6.611023 2.939618 37 H 4.822925 2.753720 2.729043 4.585019 2.160864 38 H 6.859965 5.077693 4.648961 2.674670 3.403797 39 H 6.179712 5.875574 4.633399 2.675694 3.403840 40 H 3.777648 4.022563 2.686044 4.594348 2.150580 41 H 4.905038 7.145910 6.287211 9.748820 6.910654 42 H 7.650943 10.058865 9.630632 13.905059 10.613967 43 H 6.516825 8.770546 8.654113 13.589165 9.854770 44 H 3.358764 5.097518 4.952795 9.790373 6.060778 45 H 2.576697 3.927783 3.506635 8.031640 4.421960 46 H 2.771949 4.807614 4.203915 8.591804 5.104242 47 H 2.697761 4.501681 4.416737 9.467356 5.611223 48 H 3.440291 5.716857 5.413117 10.250981 6.539238 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007734 9.045055 9.002077 7.908965 6.706086 27 C 8.682595 9.585822 9.343936 8.138453 7.062321 28 C 10.065808 10.969291 10.704891 9.479415 8.427512 29 C 10.820288 11.823440 11.686061 10.516181 9.382843 30 C 10.294255 11.397790 11.422889 10.347101 9.124370 31 C 8.937402 10.065226 10.150211 9.124855 7.869876 32 H 7.934030 8.366386 8.091701 7.344548 6.857604 33 H 9.044118 10.000946 10.060932 9.174053 8.127604 34 H 5.096716 5.982583 5.822330 4.712965 3.531776 35 H 6.793293 8.061561 8.386362 7.535070 6.162633 36 H 2.942407 4.261604 5.272024 5.280614 4.280613 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872405 3.391063 2.142751 1.083570 41 H 8.243841 9.032161 8.658303 7.400091 6.425750 42 H 11.898381 12.890438 12.725163 11.535701 10.424213 43 H 11.020695 12.176392 12.284976 11.255655 10.000227 44 H 6.998112 8.150603 8.471371 7.718924 6.494556 45 H 5.340399 6.428742 6.725361 6.024581 4.850974 46 H 6.463018 7.449941 7.320318 6.160265 4.928900 47 H 6.816725 7.973823 8.116449 7.143500 5.827419 48 H 7.844769 8.946902 8.939115 7.825562 6.543413 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384248 32 H 5.569024 5.504496 6.286949 7.056190 7.107685 33 H 3.042090 3.525284 3.900263 3.889597 3.446300 34 H 3.197064 3.608708 4.993197 5.876813 5.635319 35 H 2.757493 4.039224 4.997816 5.054431 4.098317 36 H 7.296720 8.317398 9.605971 10.030517 9.207545 37 H 8.305238 9.120689 10.489337 11.129288 10.478959 38 H 10.016308 10.601826 11.986103 12.810047 12.338678 39 H 8.136840 8.182086 9.470276 10.599980 10.572410 40 H 5.901594 6.143122 7.486728 8.491120 8.323703 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147308 1.083163 2.162454 43 H 3.409951 3.868945 3.377690 2.162440 1.083413 44 H 2.749628 3.988853 4.923831 4.982584 4.054669 45 H 3.461235 4.469559 5.690296 6.120794 5.429624 46 H 3.332305 3.678648 4.771955 5.477855 5.250107 47 H 4.010972 4.743620 5.668204 5.992045 5.428103 48 H 2.669215 3.205917 3.957826 4.273113 3.878588 31 32 33 34 35 31 C 0.000000 32 H 6.412133 0.000000 33 H 2.986755 4.162025 0.000000 34 H 4.435333 5.005938 4.923274 0.000000 35 H 2.822686 7.125951 4.725423 3.495773 0.000000 36 H 7.844053 8.817868 8.541740 5.242701 5.211694 37 H 9.100164 8.391425 9.217702 5.627005 6.805722 38 H 10.991592 9.111951 10.833815 7.003220 8.928578 39 H 9.426374 7.393540 9.452144 4.998788 8.072898 40 H 7.127042 6.506766 7.553138 2.756885 5.623709 41 H 3.366901 5.161832 4.103419 3.168200 4.521879 42 H 3.386795 7.816435 4.651709 6.930080 6.061909 43 H 2.135448 7.901035 3.968650 6.556968 4.570898 44 H 2.818299 5.160006 2.703243 3.631390 2.566305 45 H 4.112555 4.600465 3.799748 2.536936 3.068870 46 H 4.259890 7.383621 6.171623 2.653760 3.061275 47 H 4.434645 8.582882 6.759361 3.896679 2.513796 48 H 3.079044 7.835399 5.638520 3.748025 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.727043 2.458059 0.000000 39 H 6.291077 4.956791 4.302383 0.000000 40 H 4.746656 4.297492 4.956272 2.472722 0.000000 41 H 8.221642 8.793501 10.070468 7.341192 5.461834 42 H 11.094486 12.212377 13.881512 11.578843 9.512838 43 H 9.716350 11.121574 13.085436 11.533470 9.241223 44 H 5.987818 7.000937 8.947027 8.243633 6.076228 45 H 4.833514 5.445006 7.240945 6.599610 4.559977 46 H 5.818577 6.900625 8.477161 6.381456 4.041126 47 H 5.393729 7.007612 8.908077 7.554439 5.156249 48 H 6.714695 8.126296 9.937619 8.086872 5.700801 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950553 2.519188 0.000000 44 H 4.471388 5.979406 4.534679 0.000000 45 H 4.538835 7.175898 6.085582 1.772361 0.000000 46 H 3.518025 6.438084 6.084764 4.762073 4.408655 47 H 4.912240 6.911912 6.008890 4.910538 4.851416 48 H 3.563474 5.174683 4.577234 4.425578 4.754901 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321111 0.0729817 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5293222793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4868681955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2363 1277. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2784 2733. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 3 cycles NFock= 3 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 0.000000122 0.000001489 0.000001032 2 9 0.000000451 0.000001792 0.000001051 3 9 -0.000001108 -0.000000116 -0.000000504 4 8 -0.000000434 -0.000000373 -0.000000094 5 7 0.000001402 -0.000000138 0.000000272 6 7 0.000001558 -0.000001173 0.000000035 7 7 0.000001799 -0.000001177 -0.000000087 8 7 -0.000000035 0.000000253 -0.000000022 9 7 -0.000000085 -0.000003041 -0.000001748 10 6 0.000001524 -0.000001356 -0.000000261 11 6 0.000001576 -0.000000252 0.000000087 12 6 0.000000614 0.000000237 0.000000595 13 6 -0.000000102 0.000000507 0.000000123 14 6 -0.000000468 0.000001114 0.000000430 15 6 -0.000001449 0.000001344 0.000000327 16 6 -0.000000329 0.000001015 0.000000319 17 6 0.000000049 0.000000863 0.000000476 18 6 -0.000000223 0.000000175 0.000000268 19 6 -0.000000449 -0.000002347 -0.000001669 20 6 -0.000000070 -0.000000410 -0.000000353 21 6 0.000000230 -0.000000585 -0.000000281 22 6 0.000000407 -0.000001261 -0.000000564 23 6 -0.000000037 -0.000001789 -0.000001118 24 6 -0.000000496 -0.000001735 -0.000001053 25 6 -0.000000496 -0.000000936 -0.000000831 26 6 -0.000000328 0.000000687 0.000000205 27 6 -0.000000692 0.000000190 -0.000000097 28 6 -0.000000824 0.000000355 -0.000000057 29 6 -0.000000684 0.000000995 0.000000356 30 6 -0.000000229 0.000001399 0.000000929 31 6 -0.000000044 0.000001155 0.000000560 32 1 0.000001864 -0.000002043 -0.000000557 33 1 0.000001482 0.000000106 0.000000620 34 1 -0.000000291 -0.000000251 -0.000000316 35 1 -0.000000110 0.000001528 0.000000938 36 1 0.000000309 0.000000969 0.000000676 37 1 0.000000722 -0.000000263 0.000000089 38 1 0.000000629 -0.000001352 -0.000000602 39 1 -0.000000913 -0.000002033 -0.000001529 40 1 -0.000000857 -0.000000911 -0.000000821 41 1 -0.000000825 -0.000000313 -0.000000465 42 1 -0.000000718 0.000001076 0.000000396 43 1 0.000000045 0.000001896 0.000001149 44 1 0.000001200 0.000000672 0.000000956 45 1 0.000001031 0.000000178 0.000000437 46 1 -0.000001551 0.000000670 -0.000000139 47 1 -0.000001612 0.000001730 0.000000454 48 1 -0.000001555 0.000001460 0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003041 RMS 0.000000957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000245 RMS 0.000000064 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= 1.52D-10 DEPred=-1.77D-11 R=-8.60D+00 Trust test=-8.60D+00 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00212 0.00427 0.00468 0.00716 Eigenvalues --- 0.00903 0.01331 0.01513 0.01682 0.01869 Eigenvalues --- 0.01888 0.02019 0.02043 0.02069 0.02111 Eigenvalues --- 0.02154 0.02158 0.02182 0.02201 0.02210 Eigenvalues --- 0.02233 0.02243 0.02261 0.02280 0.02400 Eigenvalues --- 0.02411 0.02460 0.02513 0.02691 0.03021 Eigenvalues --- 0.03311 0.03685 0.04042 0.04252 0.04668 Eigenvalues --- 0.05109 0.05257 0.05564 0.05619 0.05877 Eigenvalues --- 0.06250 0.06634 0.07054 0.07367 0.08394 Eigenvalues --- 0.09057 0.09639 0.10477 0.11128 0.11663 Eigenvalues --- 0.13263 0.14028 0.14967 0.15207 0.15583 Eigenvalues --- 0.15791 0.15866 0.15971 0.15995 0.16002 Eigenvalues --- 0.16017 0.16036 0.16072 0.17254 0.17794 Eigenvalues --- 0.18720 0.19857 0.21284 0.21896 0.22339 Eigenvalues --- 0.22574 0.22834 0.23277 0.23643 0.24055 Eigenvalues --- 0.24237 0.24434 0.24903 0.25016 0.25128 Eigenvalues --- 0.25467 0.26340 0.27751 0.28099 0.28562 Eigenvalues --- 0.29428 0.29916 0.30694 0.30979 0.31623 Eigenvalues --- 0.33586 0.33870 0.34382 0.34452 0.34569 Eigenvalues --- 0.34714 0.34883 0.34971 0.35345 0.35461 Eigenvalues --- 0.35497 0.35579 0.35612 0.35667 0.35883 Eigenvalues --- 0.35940 0.35971 0.36020 0.36573 0.37902 Eigenvalues --- 0.39846 0.41332 0.42018 0.43072 0.43502 Eigenvalues --- 0.43824 0.45373 0.46074 0.46246 0.46885 Eigenvalues --- 0.47450 0.47786 0.48209 0.48749 0.49303 Eigenvalues --- 0.49565 0.51445 0.52249 0.53068 0.54353 Eigenvalues --- 0.55004 0.55481 0.57200 0.59823 0.64094 Eigenvalues --- 0.66826 0.72282 1.28423 Eigenvalue 1 is 1.77D-05 Eigenvector: D18 D17 D12 D19 D64 1 0.24813 0.23868 -0.23675 0.23439 -0.20237 D66 D74 D76 D15 D10 1 -0.20160 0.19618 0.18582 0.17919 -0.17456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-2.03694008D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.35690 0.10852 -0.41237 -0.01269 0.95964 Iteration 1 RMS(Cart)= 0.00001870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93586 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71296 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56307 A2 1.86212 0.00000 0.00000 0.00000 0.00000 1.86213 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95459 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86904 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92736 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90258 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88978 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 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Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.253183D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992429 7.926237 6.674470 2 9 0 -2.012826 10.810205 2.836192 3 9 0 2.405678 9.478116 -0.005473 4 8 0 1.073151 8.394338 4.464411 5 7 0 1.118385 11.165194 5.087069 6 7 0 2.145382 10.901984 5.926434 7 7 0 2.710412 12.537538 4.470289 8 7 0 -0.510280 7.358258 6.485303 9 7 0 3.788283 4.284571 11.982194 10 6 0 3.071122 11.749448 5.517625 11 6 0 1.475793 12.135500 4.227539 12 6 0 -0.105452 10.395128 5.143037 13 6 0 -0.065152 9.168712 4.190193 14 6 0 -1.364600 8.317167 4.369812 15 6 0 -1.370811 7.101476 3.431831 16 6 0 -1.497903 7.857749 5.798248 17 6 0 -2.208673 7.236044 8.038976 18 6 0 -0.890097 7.008172 7.764552 19 6 0 2.997593 4.747257 11.271079 20 6 0 0.110576 6.431337 8.681482 21 6 0 -0.107797 6.401590 10.064131 22 6 0 0.833109 5.847213 10.916913 23 6 0 2.017938 5.319347 10.391287 24 6 0 2.251965 5.351893 9.012394 25 6 0 1.301725 5.905083 8.168324 26 6 0 0.058982 9.653601 2.748380 27 6 0 1.184418 9.329538 1.992913 28 6 0 1.307920 9.805465 0.697720 29 6 0 0.345566 10.605379 0.104160 30 6 0 -0.782872 10.935028 0.846557 31 6 0 -0.904614 10.458189 2.140367 32 1 0 4.038782 11.805449 5.995661 33 1 0 0.814032 12.512944 3.461319 34 1 0 0.913096 7.954397 5.318283 35 1 0 -2.220346 8.953359 4.133341 36 1 0 -2.757002 7.022349 8.944254 37 1 0 -1.011016 6.829469 10.485051 38 1 0 0.658664 5.829572 11.986525 39 1 0 3.171177 4.943561 8.608246 40 1 0 1.476993 5.926928 7.099246 41 1 0 1.959526 8.711320 2.425281 42 1 0 0.477173 10.960399 -0.910670 43 1 0 -1.567713 11.557598 0.433985 44 1 0 -0.945210 11.045637 4.896475 45 1 0 -0.213813 10.059718 6.174867 46 1 0 -0.489627 6.482502 3.612889 47 1 0 -2.265663 6.497504 3.598659 48 1 0 -1.362910 7.423544 2.388139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899925 0.000000 3 F 8.727515 5.419659 0.000000 4 O 4.651066 4.243909 4.788535 0.000000 5 N 5.468955 3.872590 5.517005 2.840315 0.000000 6 N 5.984290 5.181574 6.105954 3.094426 1.352233 7 N 7.657996 5.287998 5.430043 4.454971 2.190501 8 N 2.553321 5.243052 7.424741 2.768523 4.370397 9 N 9.349424 12.644608 13.137300 8.987724 10.100201 10 C 7.260983 5.823984 6.008858 4.044491 2.083246 11 C 6.608356 3.982803 5.083775 3.770215 1.344629 12 C 4.095771 3.021903 5.801193 2.419256 1.447035 13 C 4.035384 2.884658 4.878969 1.403775 2.488190 14 C 2.848526 2.997903 5.891173 2.440806 3.845898 15 C 3.718142 3.810727 5.632526 2.951383 5.044771 16 C 1.733800 4.213778 7.179604 2.945737 4.276673 17 C 1.718290 6.315216 9.541084 4.988941 5.934753 18 C 2.539866 6.324928 8.794092 4.082491 5.337017 19 C 8.192380 11.533037 12.243039 7.958355 9.108420 20 C 3.986410 7.605967 9.487547 4.750118 6.028672 21 C 4.704832 8.678025 10.824947 6.059913 6.997613 22 C 6.079096 9.900944 11.617012 6.941200 7.896163 23 C 6.761241 10.172317 11.204388 6.743593 7.944674 24 C 6.292599 9.280468 9.918229 5.597341 7.105466 25 C 4.975582 7.967314 8.988673 4.468513 6.098894 26 C 5.263941 2.374412 3.622359 2.357763 2.979382 27 C 6.429018 3.622963 2.346721 2.644859 3.598304 28 C 7.599081 4.075527 1.344140 4.029188 4.599041 29 C 7.841490 3.614964 2.350915 4.942657 5.073463 30 C 6.920948 2.342438 3.607687 4.794663 4.652924 31 C 5.597127 1.355072 4.064875 3.684049 3.643548 32 H 8.058969 6.898892 6.640566 4.772355 3.124769 33 H 6.771362 3.358754 4.874645 4.246910 2.133571 34 H 4.134387 4.783036 5.735146 0.973788 3.225650 35 H 2.847529 2.274541 6.229387 3.356968 4.116909 36 H 2.454457 7.225654 10.619871 6.051563 6.860005 37 H 4.432767 8.680721 11.346375 6.560539 7.243691 38 H 6.778231 10.755099 12.655906 7.958142 8.733996 39 H 7.115187 9.726665 9.764443 5.786272 7.437833 40 H 4.914611 7.361987 7.996901 3.632294 5.622889 41 H 6.572200 4.511512 2.587584 2.245927 3.716737 42 H 8.875732 4.501292 2.595319 5.985930 6.035394 43 H 7.359364 2.554862 4.506130 5.764088 5.387050 44 H 4.133162 2.332381 6.141227 3.360036 2.075824 45 H 3.538650 3.866061 6.737700 2.712089 2.044538 46 H 4.209710 4.653215 5.518065 2.611988 5.165899 47 H 3.468441 4.386875 6.610238 3.936392 5.954366 48 H 4.613096 3.477444 4.914560 3.344807 5.238415 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.463504 6.423245 0.000000 9 N 9.119293 11.211690 7.625025 0.000000 10 C 1.319968 1.359453 5.748512 9.900978 0.000000 11 C 2.203668 1.320926 5.644823 11.274722 2.087686 12 C 2.436569 3.601611 3.344868 9.963641 3.473488 13 C 3.302306 4.373923 2.956926 9.970911 4.272996 14 C 4.628641 5.867482 2.474808 10.038047 5.724828 15 C 5.747218 6.876449 3.182788 10.375929 6.759064 16 C 4.749455 6.432248 1.302664 8.885524 6.008333 17 C 6.071223 8.064662 2.305076 7.760389 7.389470 18 C 5.268262 7.374939 1.379602 6.862488 6.574165 19 C 8.195862 10.345129 6.482758 1.159721 9.063019 20 C 5.631821 7.859961 2.463300 5.387841 6.859820 21 C 6.515435 8.768308 3.726287 4.831168 7.705571 22 C 7.223410 9.478591 4.871049 3.508522 8.306468 23 C 7.149614 9.361625 5.079936 2.595355 8.136828 24 C 6.351222 8.513189 4.247551 3.509866 7.335744 25 C 5.541376 7.723298 2.868386 4.832663 6.656844 26 C 4.001443 4.279269 4.422359 11.313598 4.597203 27 C 4.343802 4.330971 5.190328 11.489888 4.673244 28 C 5.407693 4.864513 6.541467 12.805148 5.488117 29 C 6.101326 5.328115 7.210773 13.888577 6.167912 30 C 5.863524 5.282282 6.683042 13.752325 6.110272 31 C 4.881981 4.777096 5.351966 12.529900 5.373984 32 H 2.099049 2.151112 6.380535 9.615869 1.080750 33 H 3.231791 2.148228 6.121198 12.213009 3.147344 34 H 3.252175 4.995460 1.934765 8.132776 4.370266 35 H 5.106065 6.105100 3.316685 10.931866 6.142800 36 H 6.942058 8.962493 3.347691 7.717853 8.249502 37 H 6.879623 9.088919 4.065506 5.634822 8.096009 38 H 8.041418 10.281065 5.828100 3.490210 9.094589 39 H 6.614165 8.660456 4.887819 3.492651 7.475430 40 H 5.154940 7.220312 2.524853 5.646466 6.240554 41 H 4.134201 4.402934 4.941103 10.689951 4.475316 42 H 7.037921 6.035681 8.285584 14.891476 6.976686 43 H 6.662124 5.962750 7.441174 14.660994 6.884693 44 H 3.260860 3.971268 4.038602 10.877747 4.124573 45 H 2.517327 4.194792 2.735351 9.115599 3.752061 46 H 5.641594 6.902090 3.003021 9.652806 6.636842 47 H 6.653968 7.874203 3.486400 10.575017 7.729594 48 H 6.076774 6.861504 4.185450 11.332864 6.940300 11 12 13 14 15 11 C 0.000000 12 C 2.523364 0.000000 13 C 3.343313 1.553588 0.000000 14 C 4.761065 2.549756 1.563955 0.000000 15 C 5.837611 3.921416 2.559945 1.535497 0.000000 16 C 5.441429 2.967577 2.521357 1.506408 2.487575 17 C 7.218519 4.773868 4.810720 3.917149 4.684646 18 C 6.663137 4.354249 4.257290 3.669180 4.360306 19 C 10.320536 8.892707 8.892054 8.910694 9.277882 20 C 7.364707 5.317791 5.262678 4.931835 5.495674 21 C 8.333743 6.337626 6.493222 6.137936 6.787668 22 C 9.203441 7.409594 7.555660 7.334517 7.902967 23 C 9.205740 7.603714 7.590154 7.529054 7.943149 24 C 8.337542 6.779643 6.571968 6.589838 6.879551 25 C 7.374156 5.594016 5.324016 5.230309 5.568497 26 C 3.217932 2.512227 1.526221 2.538047 3.004123 27 C 3.598871 3.566865 2.532849 3.629329 3.682925 28 C 4.232832 4.701720 3.806330 4.779294 4.686418 29 C 4.541028 5.063388 4.350674 5.133845 5.128028 30 C 4.239545 4.382937 3.849012 4.427745 4.661055 31 C 3.582737 3.107840 2.563052 3.125058 3.626671 32 H 3.131150 4.459893 5.201382 6.633855 7.613428 33 H 1.080502 2.856356 3.533852 4.814180 5.835956 34 H 4.357519 2.650532 1.924608 2.493811 3.082596 35 H 4.878149 2.751538 2.166673 1.092227 2.154832 36 H 8.142989 5.731981 5.869755 4.953873 5.684592 37 H 8.572901 6.486222 6.781737 6.303524 7.067627 38 H 10.031664 8.262052 8.512142 8.264142 8.883653 39 H 8.590047 7.243173 6.917002 7.065325 7.216753 40 H 6.840546 5.127933 4.620602 4.608438 4.789517 41 H 3.899633 3.805988 2.724599 3.871223 3.833521 42 H 5.364635 6.107893 5.433513 6.185652 6.096199 43 H 4.897750 5.066036 4.698251 5.102194 5.374279 44 H 2.737979 1.090481 2.190020 2.810304 4.228797 45 H 3.309944 1.090374 2.180579 2.760256 4.196913 46 H 6.016399 4.218719 2.780140 2.168987 1.091969 47 H 6.795659 4.716258 3.511055 2.172042 1.092416 48 H 5.800358 4.242756 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431578 0.000000 18 C 2.226558 1.365970 0.000000 19 C 7.735406 6.614057 5.702771 0.000000 20 C 3.596511 2.537573 1.474736 4.228121 0.000000 21 C 4.717048 3.035002 2.503596 3.719811 1.400103 22 C 5.972989 4.411781 3.775532 2.453635 2.420828 23 C 6.316694 5.203011 4.267146 1.435634 2.792487 24 C 5.538190 4.939115 3.764695 2.454222 2.420796 25 C 4.155487 3.756471 2.486749 3.720701 1.399683 26 C 3.866611 6.243177 5.749873 10.263725 6.751841 27 C 4.882784 7.242283 6.557756 10.505678 7.368152 28 C 6.138536 8.535947 7.911779 11.842144 8.749790 29 C 6.585627 8.990988 8.552682 12.886074 9.541923 30 C 5.873684 8.212569 7.955524 12.698468 9.081164 31 C 4.527072 6.846633 6.598052 11.454775 7.748054 32 H 6.802807 8.005329 7.101880 8.873116 7.178128 33 H 5.698870 7.611660 7.191966 11.227919 8.045551 34 H 2.460207 4.202814 3.182936 7.075780 3.778209 35 H 2.119954 4.266532 4.328858 9.791092 5.699068 36 H 3.490068 1.079749 2.208445 6.611015 2.939616 37 H 4.822917 2.753718 2.729041 4.585019 2.160865 38 H 6.859960 5.077688 4.648958 2.674670 3.403796 39 H 6.179715 5.875570 4.633399 2.675695 3.403839 40 H 3.777653 4.022562 2.686045 4.594349 2.150580 41 H 4.905029 7.145901 6.287200 9.748822 6.910644 42 H 7.650944 10.058865 9.630629 13.905059 10.613962 43 H 6.516831 8.770551 8.654112 13.589164 9.854766 44 H 3.358764 5.097515 4.952780 9.790345 6.060753 45 H 2.576702 3.927786 3.506621 8.031609 4.421933 46 H 2.771952 4.807618 4.203928 8.591836 5.104262 47 H 2.697761 4.501679 4.416745 9.467378 5.611237 48 H 3.440291 5.716855 5.413123 10.251005 6.539251 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007721 9.045043 9.002072 7.908966 6.706086 27 C 8.682583 9.585812 9.343932 8.138453 7.062319 28 C 10.065797 10.969281 10.704887 9.479416 8.427511 29 C 10.820276 11.823429 11.686057 10.516182 9.382843 30 C 10.294244 11.397778 11.422884 10.347103 9.124372 31 C 8.937390 10.065215 10.150206 9.124857 7.869877 32 H 7.933994 8.366340 8.091653 7.344507 6.857570 33 H 9.044088 10.000911 10.060898 9.174025 8.127580 34 H 5.096715 5.982582 5.822331 4.712967 3.531778 35 H 6.793280 8.061550 8.386357 7.535070 6.162634 36 H 2.942405 4.261599 5.272018 5.280608 4.280609 37 H 1.084462 2.133572 3.385827 3.872854 3.401541 38 H 2.147153 1.083887 2.157022 3.407674 3.872711 39 H 3.872612 3.407799 2.156480 1.083984 2.147768 40 H 3.395203 3.872406 3.391063 2.142751 1.083570 41 H 8.243828 9.032151 8.658299 7.400090 6.425746 42 H 11.898369 12.890427 12.725158 11.535702 10.424214 43 H 11.020684 12.176380 12.284972 11.255657 10.000230 44 H 6.998078 8.150565 8.471340 7.718901 6.494537 45 H 5.340366 6.428705 6.725327 6.024553 4.850950 46 H 6.463037 7.449966 7.320347 6.160296 4.928928 47 H 6.816737 7.973839 8.116470 7.143522 5.827440 48 H 7.844778 8.946916 8.939135 7.825586 6.543434 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442889 2.786030 2.381067 1.390394 0.000000 31 C 1.394833 2.379002 2.720769 2.393899 1.384248 32 H 5.569030 5.504500 6.286948 7.056188 7.107690 33 H 3.042075 3.525262 3.900237 3.889573 3.446288 34 H 3.197062 3.608699 4.993189 5.876807 5.635317 35 H 2.757498 4.039228 4.997824 5.054441 4.098328 36 H 7.296719 8.317394 9.605969 10.030517 9.207548 37 H 8.305221 9.120673 10.489321 11.129272 10.478942 38 H 10.016294 10.601814 11.986091 12.810033 12.338663 39 H 8.136847 8.182092 9.470283 10.599987 10.572417 40 H 5.901600 6.143125 7.486733 8.491127 8.323712 41 H 2.145776 1.081632 2.146208 3.402928 3.867557 42 H 3.907845 3.404512 2.147308 1.083162 2.162453 43 H 3.409951 3.868945 3.377691 2.162440 1.083413 44 H 2.749632 3.988857 4.923836 4.982591 4.054679 45 H 3.461237 4.469558 5.690295 6.120795 5.429630 46 H 3.332300 3.678636 4.771946 5.477850 5.250103 47 H 4.010972 4.743616 5.668205 5.992051 5.428108 48 H 2.669214 3.205916 3.957827 4.273116 3.878588 31 32 33 34 35 31 C 0.000000 32 H 6.412142 0.000000 33 H 2.986750 4.162025 0.000000 34 H 4.435334 5.005932 4.923258 0.000000 35 H 2.822695 7.125962 4.725432 3.495779 0.000000 36 H 7.844056 8.817875 8.541749 5.242709 5.211687 37 H 9.100147 8.391392 9.217672 5.627003 6.805704 38 H 10.991577 9.111902 10.833777 7.003219 8.928563 39 H 9.426381 7.393501 9.452119 4.998793 8.072904 40 H 7.127051 6.506741 7.553120 2.756890 5.623717 41 H 3.366902 5.161836 4.103398 3.168187 4.521879 42 H 3.386795 7.816430 4.651684 6.930074 6.061920 43 H 2.135448 7.901042 3.968646 6.556968 4.570911 44 H 2.818311 5.160009 2.703255 3.631389 2.566315 45 H 4.112563 4.600463 3.799753 2.536934 3.068881 46 H 4.259885 7.383621 6.171606 2.653766 3.061274 47 H 4.434647 8.582886 6.759356 3.896684 2.513795 48 H 3.079041 7.835405 5.638508 3.748032 2.474118 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.727039 2.458058 0.000000 39 H 6.291070 4.956792 4.302384 0.000000 40 H 4.746652 4.297493 4.956273 2.472722 0.000000 41 H 8.221634 8.793485 10.070457 7.341197 5.461834 42 H 11.094487 12.212360 13.881497 11.578850 9.512845 43 H 9.716356 11.121557 13.085420 11.533478 9.241233 44 H 5.987817 7.000898 8.946986 8.243617 6.076220 45 H 4.833520 5.444972 7.240906 6.599587 4.559962 46 H 5.818580 6.900640 8.477185 6.381490 4.041155 47 H 5.393724 7.007620 8.908093 7.554464 5.156271 48 H 6.714692 8.126298 9.937631 8.086902 5.700827 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950553 2.519187 0.000000 44 H 4.471390 5.979413 4.534692 0.000000 45 H 4.538830 7.175899 6.085591 1.772361 0.000000 46 H 3.518010 6.438078 6.084760 4.762074 4.408659 47 H 4.912231 6.911919 6.008897 4.910544 4.851422 48 H 3.563471 5.174687 4.577234 4.425582 4.754907 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321112 0.0729819 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5298736588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4874195466 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000031 -0.000005 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2736 2720. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3040 2470. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000241 0.000001419 0.000001063 2 9 0.000001042 0.000001436 0.000001414 3 9 -0.000000435 -0.000000390 -0.000000930 4 8 0.000000658 -0.000000048 -0.000000045 5 7 0.000001882 0.000000268 0.000000869 6 7 0.000001419 -0.000002017 -0.000000574 7 7 0.000002146 0.000001085 0.000000845 8 7 -0.000000385 -0.000000327 0.000000415 9 7 0.000000182 -0.000003241 -0.000001560 10 6 0.000000851 -0.000002188 -0.000000499 11 6 0.000000992 -0.000002461 -0.000000892 12 6 0.000000654 0.000000251 0.000000530 13 6 -0.000000028 0.000000717 0.000000076 14 6 -0.000000297 0.000001704 0.000000050 15 6 -0.000001614 0.000001274 -0.000000035 16 6 -0.000000715 0.000001316 0.000000270 17 6 0.000000253 0.000000845 0.000000646 18 6 -0.000000612 0.000000264 0.000000602 19 6 -0.000000732 -0.000001758 -0.000002119 20 6 -0.000000161 -0.000000397 -0.000000381 21 6 -0.000000029 -0.000000182 -0.000000097 22 6 0.000001047 -0.000001885 -0.000000269 23 6 -0.000000301 -0.000002115 -0.000000721 24 6 -0.000000142 -0.000001907 -0.000000737 25 6 -0.000000668 -0.000001034 -0.000001136 26 6 -0.000000857 0.000000794 -0.000000439 27 6 -0.000000451 0.000000585 -0.000000358 28 6 -0.000001598 0.000000733 0.000000713 29 6 -0.000000521 0.000000546 -0.000000062 30 6 -0.000000200 0.000001461 0.000000917 31 6 -0.000000256 0.000001319 0.000001148 32 1 0.000001835 -0.000002118 -0.000000624 33 1 0.000001495 0.000000294 0.000000374 34 1 -0.000000836 -0.000000432 0.000000422 35 1 -0.000000019 0.000002030 0.000000685 36 1 0.000000584 0.000001054 0.000000455 37 1 0.000000805 -0.000000291 -0.000000094 38 1 0.000000703 -0.000001393 -0.000000763 39 1 -0.000000954 -0.000001943 -0.000001454 40 1 -0.000000876 -0.000000826 -0.000000763 41 1 -0.000000933 -0.000000069 -0.000000616 42 1 -0.000000693 0.000001128 0.000000357 43 1 0.000000009 0.000001925 0.000001187 44 1 0.000001128 0.000000750 0.000000784 45 1 0.000000866 0.000000083 0.000000283 46 1 -0.000001335 0.000000540 -0.000000064 47 1 -0.000001602 0.000001812 0.000000468 48 1 -0.000001546 0.000001390 0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003241 RMS 0.000001054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001395 RMS 0.000000350 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= 1.05D-11 DEPred=-7.25D-12 R=-1.44D+00 Trust test=-1.44D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00274 0.00314 0.00397 0.00833 Eigenvalues --- 0.01138 0.01282 0.01453 0.01629 0.01696 Eigenvalues --- 0.01867 0.01966 0.02023 0.02095 0.02114 Eigenvalues --- 0.02146 0.02159 0.02184 0.02193 0.02208 Eigenvalues --- 0.02223 0.02240 0.02249 0.02257 0.02296 Eigenvalues --- 0.02364 0.02391 0.02507 0.02550 0.02876 Eigenvalues --- 0.02967 0.03369 0.04365 0.04656 0.04875 Eigenvalues --- 0.05206 0.05282 0.05496 0.05547 0.05634 Eigenvalues --- 0.06067 0.06322 0.06697 0.06773 0.07515 Eigenvalues --- 0.08049 0.08534 0.08887 0.09583 0.12027 Eigenvalues --- 0.12831 0.14174 0.14794 0.15172 0.15808 Eigenvalues --- 0.15890 0.15928 0.15972 0.15984 0.15997 Eigenvalues --- 0.16013 0.16038 0.16104 0.17939 0.18352 Eigenvalues --- 0.18897 0.20185 0.20475 0.21480 0.21904 Eigenvalues --- 0.22630 0.22841 0.23181 0.23277 0.23706 Eigenvalues --- 0.23946 0.24506 0.24655 0.24978 0.25138 Eigenvalues --- 0.25377 0.25908 0.26377 0.26778 0.27902 Eigenvalues --- 0.28911 0.29523 0.29734 0.30407 0.31472 Eigenvalues --- 0.31657 0.33419 0.34357 0.34463 0.34547 Eigenvalues --- 0.34574 0.34649 0.35074 0.35297 0.35453 Eigenvalues --- 0.35498 0.35530 0.35593 0.35633 0.35697 Eigenvalues --- 0.35734 0.35871 0.36083 0.36429 0.37844 Eigenvalues --- 0.38439 0.40627 0.41019 0.41883 0.42923 Eigenvalues --- 0.43702 0.45147 0.45911 0.46341 0.46402 Eigenvalues --- 0.47139 0.47647 0.47809 0.48198 0.48757 Eigenvalues --- 0.49348 0.49954 0.50777 0.51881 0.53063 Eigenvalues --- 0.53288 0.55315 0.57724 0.59962 0.61572 Eigenvalues --- 0.63620 0.67904 1.27666 Eigenvalue 1 is 1.85D-05 Eigenvector: D19 D18 D17 D16 D15 1 -0.40048 -0.39083 -0.33179 -0.32999 -0.32034 D14 D74 D76 D73 D75 1 -0.26130 0.16977 0.16773 0.16747 0.16542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-6.26198586D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04425 0.56027 0.17175 0.19755 0.02617 Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93586 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71296 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00001 -3.13279 D108 -0.00192 0.00000 0.00001 0.00000 0.00001 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00097 0.00000 0.00000 0.00000 0.00001 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 -0.00001 0.00060 D118 3.14120 0.00000 0.00000 0.00000 -0.00001 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 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 0.000020 0.000004 NO Predicted change in Energy=-9.531818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992419 7.926270 6.674484 2 9 0 -2.012819 10.810199 2.836187 3 9 0 2.405686 9.478105 -0.005475 4 8 0 1.073161 8.394354 4.464427 5 7 0 1.118379 11.165210 5.087058 6 7 0 2.145380 10.901999 5.926416 7 7 0 2.710391 12.537576 4.470287 8 7 0 -0.510279 7.358260 6.485310 9 7 0 3.788281 4.284535 11.982182 10 6 0 3.071110 11.749477 5.517613 11 6 0 1.475778 12.135521 4.227531 12 6 0 -0.105456 10.395142 5.143028 13 6 0 -0.065145 9.168720 4.190194 14 6 0 -1.364591 8.317174 4.369817 15 6 0 -1.370800 7.101476 3.431846 16 6 0 -1.497897 7.857763 5.798257 17 6 0 -2.208668 7.236068 8.038989 18 6 0 -0.890096 7.008180 7.764562 19 6 0 2.997588 4.747224 11.271071 20 6 0 0.110573 6.431331 8.681488 21 6 0 -0.107800 6.401572 10.064136 22 6 0 0.833104 5.847181 10.916914 23 6 0 2.017932 5.319317 10.391283 24 6 0 2.251959 5.351874 9.012391 25 6 0 1.301720 5.905075 8.168325 26 6 0 0.058990 9.653600 2.748378 27 6 0 1.184428 9.329539 1.992914 28 6 0 1.307925 9.805455 0.697717 29 6 0 0.345566 10.605356 0.104150 30 6 0 -0.782872 10.935009 0.846547 31 6 0 -0.904610 10.458180 2.140361 32 1 0 4.038770 11.805482 5.995648 33 1 0 0.814012 12.512965 3.461314 34 1 0 0.913096 7.954412 5.318298 35 1 0 -2.220336 8.953366 4.133340 36 1 0 -2.756996 7.022382 8.944268 37 1 0 -1.011017 6.829450 10.485059 38 1 0 0.658658 5.829532 11.986526 39 1 0 3.171170 4.943545 8.608241 40 1 0 1.476989 5.926929 7.099248 41 1 0 1.959541 8.711331 2.425286 42 1 0 0.477168 10.960368 -0.910685 43 1 0 -1.567716 11.557573 0.433971 44 1 0 -0.945214 11.045647 4.896457 45 1 0 -0.213822 10.059739 6.174860 46 1 0 -0.489616 6.482502 3.612911 47 1 0 -2.265652 6.497506 3.598676 48 1 0 -1.362896 7.423536 2.388152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899917 0.000000 3 F 8.727519 5.419659 0.000000 4 O 4.651064 4.243907 4.788545 0.000000 5 N 5.468941 3.872577 5.517008 2.840309 0.000000 6 N 5.984275 5.181560 6.105945 3.094406 1.352233 7 N 7.657981 5.287989 5.430070 4.454980 2.190501 8 N 2.553320 5.243054 7.424748 2.768527 4.370413 9 N 9.349427 12.644614 13.137300 8.987720 10.100237 10 C 7.260967 5.823970 6.008862 4.044484 2.083244 11 C 6.608340 3.982791 5.083791 3.770219 1.344628 12 C 4.095759 3.021890 5.801196 2.419254 1.447035 13 C 4.035382 2.884653 4.878972 1.403776 2.488186 14 C 2.848529 2.997898 5.891174 2.440808 3.845892 15 C 3.718149 3.810725 5.632529 2.951390 5.044767 16 C 1.733800 4.213773 7.179609 2.945738 4.276671 17 C 1.718290 6.315213 9.541090 4.988939 5.934753 18 C 2.539867 6.324930 8.794099 4.082493 5.337031 19 C 8.192383 11.533044 12.243042 7.958353 9.108457 20 C 3.986411 7.605973 9.487555 4.750120 6.028699 21 C 4.704836 8.678038 10.824959 6.059917 6.997648 22 C 6.079100 9.900958 11.617023 6.941204 7.896204 23 C 6.761244 10.172326 11.204395 6.743595 7.944713 24 C 6.292601 9.280471 9.918232 5.597341 7.105499 25 C 4.975583 7.967315 8.988676 4.468513 6.098922 26 C 5.263941 2.374410 3.622359 2.357768 2.979378 27 C 6.429021 3.622961 2.346722 2.644868 3.598302 28 C 7.599082 4.075525 1.344141 4.029197 4.599041 29 C 7.841488 3.614964 2.350916 4.942666 5.073466 30 C 6.920943 2.342438 3.607688 4.794669 4.652922 31 C 5.597123 1.355072 4.064876 3.684052 3.643542 32 H 8.058953 6.898878 6.640567 4.772344 3.124767 33 H 6.771348 3.358745 4.874672 4.246923 2.133571 34 H 4.134378 4.783029 5.735157 0.973789 3.225653 35 H 2.847534 2.274533 6.229384 3.356969 4.116899 36 H 2.454457 7.225650 10.619876 6.051560 6.860002 37 H 4.432771 8.680738 11.346389 6.560544 7.243726 38 H 6.778235 10.755117 12.655919 7.958146 8.734041 39 H 7.115188 9.726663 9.764441 5.786270 7.437863 40 H 4.914611 7.361981 7.996900 3.632292 5.622908 41 H 6.572207 4.511511 2.587583 2.245939 3.716734 42 H 8.875729 4.501292 2.595320 5.985939 6.035398 43 H 7.359357 2.554863 4.506132 5.764092 5.387047 44 H 4.133151 2.332365 6.141225 3.360036 2.075823 45 H 3.538632 3.866046 6.737704 2.712086 2.044539 46 H 4.209717 4.653215 5.518073 2.611997 5.165899 47 H 3.468451 4.386871 6.610240 3.936398 5.954361 48 H 4.613104 3.477445 4.914561 3.344813 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463516 6.423266 0.000000 9 N 9.119334 11.211739 7.625024 0.000000 10 C 1.319968 1.359453 5.748528 9.901026 0.000000 11 C 2.203669 1.320927 5.644840 11.274762 2.087685 12 C 2.436568 3.601611 3.344885 9.963670 3.473487 13 C 3.302294 4.373928 2.956935 9.970918 4.272990 14 C 4.628630 5.867484 2.474809 10.038046 5.724822 15 C 5.747206 6.876457 3.182778 10.375910 6.759061 16 C 4.749449 6.432250 1.302665 8.885525 6.008330 17 C 6.071223 8.064661 2.305075 7.760393 7.389469 18 C 5.268275 7.374956 1.379602 6.862490 6.574179 19 C 8.195904 10.345179 6.482757 1.159722 9.063069 20 C 5.631850 7.859993 2.463301 5.387842 6.859851 21 C 6.515473 8.768346 3.726290 4.831168 7.705610 22 C 7.223456 9.478639 4.871052 3.508522 8.306516 23 C 7.149659 9.361675 5.079937 2.595355 8.136879 24 C 6.351259 8.513236 4.247550 3.509865 7.335789 25 C 5.541405 7.723336 2.868384 4.832663 6.656880 26 C 4.001431 4.279278 4.422366 11.313602 4.597199 27 C 4.343788 4.330986 5.190337 11.489890 4.673240 28 C 5.407683 4.864533 6.541473 12.805150 5.488119 29 C 6.101321 5.328136 7.210778 13.888582 6.167917 30 C 5.863517 5.282292 6.683046 13.752331 6.110271 31 C 4.881970 4.777099 5.351971 12.529906 5.373977 32 H 2.099048 2.151111 6.380549 9.615923 1.080750 33 H 3.231792 2.148228 6.121216 12.213047 3.147344 34 H 3.252168 4.995476 1.934764 8.132775 4.370271 35 H 5.106052 6.105094 3.316689 10.931869 6.142789 36 H 6.942057 8.962488 3.347689 7.717860 8.249498 37 H 6.879661 9.088953 4.065510 5.634823 8.096045 38 H 8.041467 10.281114 5.828104 3.490210 9.094641 39 H 6.614197 8.660502 4.887816 3.492649 7.475473 40 H 5.154959 7.220344 2.524848 5.646465 6.240581 41 H 4.134185 4.402950 4.941114 10.689952 4.475311 42 H 7.037918 6.035705 8.285588 14.891481 6.976693 43 H 6.662118 5.962756 7.441176 14.661001 6.884690 44 H 3.260862 3.971262 4.038619 10.877780 4.124569 45 H 2.517332 4.194791 2.735371 9.115634 3.752062 46 H 5.641584 6.902106 3.003008 9.652779 6.636843 47 H 6.653957 7.874209 3.486387 10.574995 7.729590 48 H 6.076760 6.861513 4.185442 11.332843 6.940295 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343314 1.553586 0.000000 14 C 4.761063 2.549750 1.563955 0.000000 15 C 5.837613 3.921412 2.559946 1.535497 0.000000 16 C 5.441428 2.967576 2.521359 1.506410 2.487575 17 C 7.218518 4.773870 4.810722 3.917152 4.684646 18 C 6.663151 4.354263 4.257297 3.669183 4.360299 19 C 10.320577 8.892737 8.892062 8.910693 9.277864 20 C 7.364734 5.317816 5.262689 4.931837 5.495662 21 C 8.333778 6.337658 6.493236 6.137941 6.787658 22 C 9.203483 7.409629 7.555675 7.334522 7.902955 23 C 9.205782 7.603746 7.590166 7.529055 7.943133 24 C 8.337579 6.779670 6.571976 6.589836 6.879533 25 C 7.374186 5.594039 5.324023 5.230306 5.568480 26 C 3.217937 2.512226 1.526222 2.538047 3.004124 27 C 3.598879 3.566865 2.532851 3.629332 3.682931 28 C 4.232844 4.701720 3.806331 4.779293 4.686420 29 C 4.541042 5.063389 4.350674 5.133842 5.128026 30 C 4.239550 4.382933 3.849012 4.427741 4.661052 31 C 3.582736 3.107834 2.563050 3.125055 3.626670 32 H 3.131149 4.459891 5.201375 6.633847 7.613422 33 H 1.080503 2.856355 3.533860 4.814183 5.835965 34 H 4.357529 2.650534 1.924608 2.493807 3.082593 35 H 4.878140 2.751528 2.166670 1.092227 2.154833 36 H 8.142984 5.731980 5.869757 4.953875 5.684593 37 H 8.572935 6.486255 6.781754 6.303533 7.067621 38 H 10.031710 8.262089 8.512159 8.264149 8.883641 39 H 8.590082 7.243196 6.917006 7.065320 7.216732 40 H 6.840569 5.127948 4.620603 4.608432 4.789498 41 H 3.899641 3.805989 2.724603 3.871229 3.833531 42 H 5.364650 6.107894 5.433514 6.185649 6.096196 43 H 4.897752 5.066031 4.698250 5.102188 5.374275 44 H 2.737972 1.090480 2.190019 2.810300 4.228793 45 H 3.309942 1.090374 2.180577 2.760250 4.196908 46 H 6.016407 4.218719 2.780143 2.168988 1.091969 47 H 6.795659 4.716253 3.511055 2.172041 1.092416 48 H 5.800361 4.242751 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735407 6.614061 5.702773 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717053 3.035004 2.503598 3.719811 1.400103 22 C 5.972994 4.411784 3.775535 2.453635 2.420829 23 C 6.316696 5.203015 4.267148 1.435633 2.792488 24 C 5.538191 4.939118 3.764696 2.454221 2.420797 25 C 4.155487 3.756474 2.486750 3.720701 1.399683 26 C 3.866612 6.243180 5.749880 10.263731 6.751850 27 C 4.882789 7.242288 6.557765 10.505682 7.368161 28 C 6.138539 8.535951 7.911785 11.842149 8.749798 29 C 6.585627 8.990989 8.552687 12.886080 9.541931 30 C 5.873682 8.212569 7.955528 12.698475 9.081171 31 C 4.527070 6.846633 6.598057 11.454782 7.748061 32 H 6.802803 8.005327 7.101893 8.873170 7.178159 33 H 5.698871 7.611659 7.191981 11.227958 8.045578 34 H 2.460202 4.202807 3.182934 7.075781 3.778210 35 H 2.119956 4.266537 4.328863 9.791096 5.699074 36 H 3.490068 1.079748 2.208444 6.611020 2.939617 37 H 4.822924 2.753719 2.729043 4.585018 2.160864 38 H 6.859965 5.077691 4.648960 2.674669 3.403797 39 H 6.179714 5.875574 4.633400 2.675694 3.403840 40 H 3.777651 4.022564 2.686045 4.594348 2.150580 41 H 4.905037 7.145910 6.287211 9.748826 6.910654 42 H 7.650944 10.058866 9.630633 13.905065 10.613969 43 H 6.516827 8.770548 8.654115 13.589171 9.854773 44 H 3.358765 5.097520 4.952798 9.790379 6.060780 45 H 2.576698 3.927786 3.506638 8.031646 4.421963 46 H 2.771951 4.807615 4.203918 8.591810 5.104245 47 H 2.697760 4.501678 4.416735 9.467356 5.611222 48 H 3.440290 5.716855 5.413117 10.250986 6.539240 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007735 9.045058 9.002081 7.908971 6.706091 27 C 8.682596 9.585824 9.343940 8.138458 7.062324 28 C 10.065809 10.969293 10.704895 9.479419 8.427514 29 C 10.820290 11.823443 11.686066 10.516186 9.382846 30 C 10.294257 11.397793 11.422894 10.347106 9.124374 31 C 8.937404 10.065230 10.150216 9.124861 7.869880 32 H 7.934033 8.366391 8.091707 7.344555 6.857607 33 H 9.044121 10.000951 10.060938 9.174060 8.127609 34 H 5.096717 5.982585 5.822334 4.712970 3.531780 35 H 6.793291 8.061561 8.386363 7.535072 6.162635 36 H 2.942405 4.261601 5.272022 5.280612 4.280612 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391063 2.142751 1.083570 41 H 8.243841 9.032163 8.658307 7.400095 6.425753 42 H 11.898382 12.890441 12.725167 11.535706 10.424217 43 H 11.020697 12.176395 12.284981 11.255661 10.000231 44 H 6.998114 8.150605 8.471375 7.718930 6.494560 45 H 5.340402 6.428746 6.725366 6.024587 4.850980 46 H 6.463021 7.449945 7.320323 6.160271 4.928905 47 H 6.816723 7.973822 8.116449 7.143500 5.827419 48 H 7.844769 8.946904 8.939118 7.825567 6.543417 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428751 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384247 32 H 5.569023 5.504493 6.286947 7.056190 7.107687 33 H 3.042089 3.525281 3.900260 3.889597 3.446302 34 H 3.197065 3.608708 4.993197 5.876813 5.635319 35 H 2.757495 4.039226 4.997819 5.054434 4.098320 36 H 7.296721 8.317398 9.605972 10.030518 9.207546 37 H 8.305238 9.120688 10.489337 11.129289 10.478960 38 H 10.016311 10.601828 11.986105 12.810050 12.338681 39 H 8.136847 8.182093 9.470282 10.599986 10.572417 40 H 5.901599 6.143126 7.486731 8.491125 8.323708 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749629 3.988854 4.923833 4.982587 4.054672 45 H 3.461236 4.469559 5.690296 6.120795 5.429626 46 H 3.332304 3.678646 4.771953 5.477852 5.250104 47 H 4.010972 4.743621 5.668205 5.992045 5.428101 48 H 2.669215 3.205919 3.957827 4.273112 3.878585 31 32 33 34 35 31 C 0.000000 32 H 6.412134 0.000000 33 H 2.986757 4.162024 0.000000 34 H 4.435335 5.005934 4.923272 0.000000 35 H 2.822689 7.125951 4.725425 3.495774 0.000000 36 H 7.844055 8.817871 8.541744 5.242701 5.211692 37 H 9.100165 8.391428 9.217705 5.627004 6.805719 38 H 10.991595 9.111957 10.833820 7.003222 8.928576 39 H 9.426381 7.393548 9.452152 4.998794 8.072902 40 H 7.127048 6.506769 7.553143 2.756891 5.623712 41 H 3.366901 5.161827 4.103415 3.168200 4.521880 42 H 3.386795 7.816435 4.651709 6.930081 6.061912 43 H 2.135448 7.901038 3.968653 6.556969 4.570901 44 H 2.818303 5.160007 2.703245 3.631390 2.566305 45 H 4.112557 4.600465 3.799750 2.536935 3.068870 46 H 4.259888 7.383619 6.171622 2.653765 3.061275 47 H 4.434643 8.582880 6.759361 3.896681 2.513796 48 H 3.079041 7.835399 5.638519 3.748029 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.727041 2.458059 0.000000 39 H 6.291076 4.956791 4.302383 0.000000 40 H 4.746656 4.297492 4.956272 2.472722 0.000000 41 H 8.221642 8.793500 10.070470 7.341198 5.461838 42 H 11.094487 12.212377 13.881515 11.578849 9.512842 43 H 9.716352 11.121575 13.085439 11.533477 9.241228 44 H 5.987820 7.000938 8.947030 8.243640 6.076234 45 H 4.833518 5.445008 7.240948 6.599618 4.559983 46 H 5.818578 6.900627 8.477165 6.381463 4.041131 47 H 5.393725 7.007609 8.908076 7.554441 5.156251 48 H 6.714692 8.126294 9.937620 8.086879 5.700807 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519187 0.000000 44 H 4.471389 5.979409 4.534683 0.000000 45 H 4.538834 7.175900 6.085584 1.772361 0.000000 46 H 3.518025 6.438080 6.084760 4.762074 4.408658 47 H 4.912242 6.911912 6.008889 4.910538 4.851416 48 H 3.563478 5.174682 4.577230 4.425578 4.754901 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321112 0.0729817 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5289635885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4865095090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000030 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3061 1661. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000009 0.000001460 0.000000853 2 9 0.000000270 0.000001753 0.000001277 3 9 -0.000001356 -0.000000035 -0.000000365 4 8 -0.000000515 -0.000000158 -0.000000330 5 7 0.000001096 -0.000000594 0.000000444 6 7 0.000001220 -0.000000885 -0.000000102 7 7 0.000001843 -0.000001266 -0.000000172 8 7 -0.000000318 0.000000430 0.000000114 9 7 -0.000000159 -0.000003040 -0.000001767 10 6 0.000001720 -0.000001415 -0.000000358 11 6 0.000001620 -0.000000219 0.000000347 12 6 0.000001173 0.000000443 0.000000466 13 6 0.000000047 0.000000126 0.000000462 14 6 -0.000000374 0.000001176 0.000000506 15 6 -0.000001402 0.000001139 0.000000236 16 6 -0.000000105 0.000000781 0.000000479 17 6 0.000000164 0.000000771 0.000000635 18 6 0.000000013 0.000000237 0.000000058 19 6 -0.000000270 -0.000002316 -0.000001673 20 6 -0.000000144 -0.000000505 -0.000000357 21 6 0.000000352 -0.000000628 -0.000000234 22 6 0.000000327 -0.000001220 -0.000000657 23 6 0.000000012 -0.000001843 -0.000001026 24 6 -0.000000628 -0.000001611 -0.000001159 25 6 -0.000000572 -0.000000999 -0.000000733 26 6 -0.000000250 0.000000641 0.000000245 27 6 -0.000000688 0.000000134 -0.000000123 28 6 -0.000000663 0.000000307 -0.000000323 29 6 -0.000000559 0.000000997 0.000000503 30 6 -0.000000160 0.000001451 0.000000755 31 6 0.000000034 0.000001188 0.000000583 32 1 0.000001882 -0.000002060 -0.000000550 33 1 0.000001416 0.000000141 0.000000542 34 1 -0.000000434 -0.000000198 -0.000000360 35 1 -0.000000196 0.000001666 0.000000808 36 1 0.000000257 0.000000968 0.000000708 37 1 0.000000675 -0.000000171 0.000000107 38 1 0.000000649 -0.000001308 -0.000000594 39 1 -0.000000907 -0.000002058 -0.000001524 40 1 -0.000000877 -0.000000910 -0.000000844 41 1 -0.000000868 -0.000000324 -0.000000461 42 1 -0.000000664 0.000001091 0.000000399 43 1 0.000000035 0.000001918 0.000001179 44 1 0.000001089 0.000000802 0.000000861 45 1 0.000001016 0.000000118 0.000000448 46 1 -0.000001646 0.000000829 -0.000000086 47 1 -0.000001629 0.000001714 0.000000459 48 1 -0.000001533 0.000001480 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003040 RMS 0.000000958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000398 RMS 0.000000086 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= -2.22D-10 DEPred=-9.53D-11 R= 2.33D+00 Trust test= 2.33D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00040 0.00177 0.00415 0.00730 Eigenvalues --- 0.00753 0.00938 0.01443 0.01686 0.01818 Eigenvalues --- 0.01880 0.02006 0.02037 0.02061 0.02120 Eigenvalues --- 0.02138 0.02153 0.02174 0.02192 0.02206 Eigenvalues --- 0.02221 0.02237 0.02242 0.02255 0.02325 Eigenvalues --- 0.02390 0.02513 0.02623 0.02793 0.03098 Eigenvalues --- 0.03323 0.03747 0.04157 0.04447 0.04746 Eigenvalues --- 0.05073 0.05392 0.05426 0.05618 0.06103 Eigenvalues --- 0.06224 0.06422 0.06928 0.07398 0.07928 Eigenvalues --- 0.08548 0.09466 0.09733 0.11611 0.12986 Eigenvalues --- 0.13463 0.13998 0.14817 0.15248 0.15584 Eigenvalues --- 0.15791 0.15930 0.15967 0.15987 0.15999 Eigenvalues --- 0.16015 0.16054 0.16238 0.16646 0.18247 Eigenvalues --- 0.18990 0.19356 0.20516 0.21793 0.22057 Eigenvalues --- 0.22313 0.22980 0.23208 0.23838 0.24172 Eigenvalues --- 0.24459 0.24627 0.24910 0.25172 0.25258 Eigenvalues --- 0.25516 0.25750 0.26631 0.28168 0.28469 Eigenvalues --- 0.29316 0.29852 0.30543 0.31678 0.32152 Eigenvalues --- 0.32782 0.34027 0.34307 0.34613 0.34784 Eigenvalues --- 0.34947 0.34997 0.35177 0.35415 0.35479 Eigenvalues --- 0.35557 0.35572 0.35646 0.35774 0.35827 Eigenvalues --- 0.35862 0.36097 0.36451 0.37593 0.37888 Eigenvalues --- 0.40094 0.40870 0.42071 0.43067 0.44247 Eigenvalues --- 0.44746 0.45898 0.46133 0.46450 0.47026 Eigenvalues --- 0.47306 0.47974 0.48269 0.48603 0.49339 Eigenvalues --- 0.50256 0.50440 0.52573 0.52855 0.53138 Eigenvalues --- 0.54364 0.55233 0.58403 0.60847 0.64940 Eigenvalues --- 0.65861 0.69180 1.27049 Eigenvalue 1 is 4.89D-06 Eigenvector: D34 D33 D37 D36 D31 1 0.27884 0.26361 0.24916 0.23393 0.23168 D35 D76 D30 D74 D38 1 0.23134 0.21783 0.21645 0.20810 0.20167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-4.06414537D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24989 0.08284 0.69232 0.28426 -0.30932 Iteration 1 RMS(Cart)= 0.00000966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14105 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10909 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02650 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.150825D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992424 7.926253 6.674483 2 9 0 -2.012823 10.810197 2.836176 3 9 0 2.405701 9.478113 -0.005461 4 8 0 1.073154 8.394354 4.464430 5 7 0 1.118375 11.165211 5.087057 6 7 0 2.145377 10.901993 5.926412 7 7 0 2.710392 12.537570 4.470284 8 7 0 -0.510278 7.358263 6.485312 9 7 0 3.788286 4.284540 11.982183 10 6 0 3.071110 11.749467 5.517609 11 6 0 1.475776 12.135520 4.227530 12 6 0 -0.105463 10.395145 5.143027 13 6 0 -0.065151 9.168722 4.190195 14 6 0 -1.364598 8.317177 4.369819 15 6 0 -1.370811 7.101481 3.431845 16 6 0 -1.497900 7.857762 5.798259 17 6 0 -2.208669 7.236052 8.038986 18 6 0 -0.890095 7.008175 7.764561 19 6 0 2.997593 4.747228 11.271073 20 6 0 0.110577 6.431330 8.681487 21 6 0 -0.107793 6.401581 10.064137 22 6 0 0.833112 5.847192 10.916916 23 6 0 2.017936 5.319321 10.391284 24 6 0 2.251960 5.351868 9.012391 25 6 0 1.301721 5.905067 8.168324 26 6 0 0.058988 9.653601 2.748379 27 6 0 1.184431 9.329544 1.992921 28 6 0 1.307935 9.805460 0.697725 29 6 0 0.345576 10.605358 0.104152 30 6 0 -0.782866 10.935009 0.846543 31 6 0 -0.904609 10.458181 2.140357 32 1 0 4.038772 11.805467 5.995640 33 1 0 0.814010 12.512968 3.461315 34 1 0 0.913091 7.954417 5.318303 35 1 0 -2.220344 8.953369 4.133349 36 1 0 -2.756996 7.022357 8.944264 37 1 0 -1.011008 6.829464 10.485060 38 1 0 0.658669 5.829550 11.986528 39 1 0 3.171169 4.943532 8.608241 40 1 0 1.476987 5.926913 7.099246 41 1 0 1.959543 8.711336 2.425296 42 1 0 0.477183 10.960371 -0.910682 43 1 0 -1.567709 11.557572 0.433964 44 1 0 -0.945217 11.045652 4.896450 45 1 0 -0.213835 10.059747 6.174859 46 1 0 -0.489628 6.482504 3.612904 47 1 0 -2.265664 6.497512 3.598676 48 1 0 -1.362911 7.423543 2.388152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899934 0.000000 3 F 8.727524 5.419658 0.000000 4 O 4.651062 4.243909 4.788542 0.000000 5 N 5.468952 3.872584 5.516996 2.840309 0.000000 6 N 5.984283 5.181565 6.105925 3.094399 1.352233 7 N 7.657992 5.287994 5.430047 4.454976 2.190501 8 N 2.553321 5.243060 7.424744 2.768521 4.370409 9 N 9.349427 12.644623 13.137288 8.987721 10.100238 10 C 7.260976 5.823975 6.008836 4.044477 2.083244 11 C 6.608352 3.982797 5.083776 3.770219 1.344628 12 C 4.095770 3.021896 5.801191 2.419256 1.447036 13 C 4.035386 2.884655 4.878972 1.403777 2.488185 14 C 2.848528 2.997900 5.891180 2.440808 3.845892 15 C 3.718142 3.810718 5.632539 2.951393 5.044767 16 C 1.733800 4.213781 7.179610 2.945734 4.276672 17 C 1.718290 6.315228 9.541089 4.988936 5.934762 18 C 2.539867 6.324940 8.794095 4.082488 5.337034 19 C 8.192383 11.533054 12.243031 7.958353 9.108458 20 C 3.986412 7.605982 9.487547 4.750116 6.028699 21 C 4.704835 8.678044 10.824948 6.059909 6.997641 22 C 6.079100 9.900966 11.617011 6.941198 7.896198 23 C 6.761244 10.172335 11.204384 6.743593 7.944713 24 C 6.292602 9.280483 9.918225 5.597344 7.105506 25 C 4.975584 7.967328 8.988671 4.468516 6.098929 26 C 5.263947 2.374409 3.622360 2.357767 2.979376 27 C 6.429025 3.622960 2.346722 2.644866 3.598293 28 C 7.599088 4.075524 1.344142 4.029194 4.599031 29 C 7.841499 3.614963 2.350917 4.942665 5.073460 30 C 6.920957 2.342437 3.607689 4.794668 4.652920 31 C 5.597136 1.355071 4.064876 3.684052 3.643542 32 H 8.058960 6.898883 6.640536 4.772335 3.124767 33 H 6.771362 3.358752 4.874665 4.246925 2.133571 34 H 4.134376 4.783033 5.735154 0.973789 3.225649 35 H 2.847532 2.274540 6.229397 3.356969 4.116898 36 H 2.454458 7.225667 10.619875 6.051557 6.860013 37 H 4.432770 8.680743 11.346377 6.560533 7.243715 38 H 6.778235 10.755122 12.655905 7.958139 8.734031 39 H 7.115190 9.726678 9.764437 5.786278 7.437875 40 H 4.914612 7.361997 7.996899 3.632300 5.622923 41 H 6.572208 4.511510 2.587583 2.245935 3.716724 42 H 8.875740 4.501291 2.595322 5.985937 6.035392 43 H 7.359373 2.554862 4.506132 5.764092 5.387047 44 H 4.133172 2.332370 6.141218 3.360036 2.075822 45 H 3.538640 3.866050 6.737702 2.712092 2.044541 46 H 4.209711 4.653209 5.518076 2.612003 5.165902 47 H 3.468440 4.386865 6.610252 3.936401 5.954361 48 H 4.613097 3.477432 4.914578 3.344820 5.238411 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463507 6.423260 0.000000 9 N 9.119330 11.211733 7.625026 0.000000 10 C 1.319967 1.359453 5.748518 9.901019 0.000000 11 C 2.203669 1.320927 5.644836 11.274761 2.087686 12 C 2.436569 3.601611 3.344885 9.963675 3.473487 13 C 3.302290 4.373926 2.956934 9.970922 4.272986 14 C 4.628626 5.867482 2.474810 10.038050 5.724818 15 C 5.747203 6.876455 3.182784 10.375920 6.759057 16 C 4.749445 6.432250 1.302665 8.885527 6.008326 17 C 6.071228 8.064669 2.305075 7.760392 7.389474 18 C 5.268273 7.374956 1.379602 6.862490 6.574176 19 C 8.195901 10.345174 6.482760 1.159722 9.063062 20 C 5.631845 7.859990 2.463302 5.387842 6.859845 21 C 6.515462 8.768336 3.726288 4.831169 7.705597 22 C 7.223446 9.478628 4.871052 3.508522 8.306503 23 C 7.149654 9.361669 5.079939 2.595355 8.136871 24 C 6.351261 8.513237 4.247554 3.509864 7.335788 25 C 5.541408 7.723338 2.868389 4.832663 6.656880 26 C 4.001425 4.279273 4.422365 11.313603 4.597191 27 C 4.343773 4.330972 5.190333 11.489885 4.673223 28 C 5.407667 4.864516 6.541470 12.805143 5.488099 29 C 6.101311 5.328124 7.210778 13.888579 6.167904 30 C 5.863512 5.282286 6.683048 13.752332 6.110264 31 C 4.881967 4.777096 5.351973 12.529910 5.373974 32 H 2.099048 2.151112 6.380537 9.615912 1.080750 33 H 3.231793 2.148229 6.121216 12.213047 3.147345 34 H 3.252158 4.995470 1.934758 8.132775 4.370260 35 H 5.106048 6.105094 3.316688 10.931871 6.142786 36 H 6.942065 8.962499 3.347689 7.717856 8.249506 37 H 6.879646 9.088939 4.065506 5.634823 8.096029 38 H 8.041454 10.281100 5.828103 3.490211 9.094625 39 H 6.614205 8.660509 4.887822 3.492648 7.475478 40 H 5.154969 7.220354 2.524857 5.646465 6.240588 41 H 4.134166 4.402933 4.941108 10.689944 4.475290 42 H 7.037907 6.035692 8.285589 14.891476 6.976679 43 H 6.662115 5.962753 7.441180 14.661004 6.884687 44 H 3.260864 3.971260 4.038625 10.877789 4.124570 45 H 2.517337 4.194792 2.735374 9.115645 3.752066 46 H 5.641583 6.902105 3.003017 9.652794 6.636841 47 H 6.653953 7.874207 3.486393 10.575006 7.729586 48 H 6.076758 6.861511 4.185447 11.332855 6.940293 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343314 1.553586 0.000000 14 C 4.761063 2.549750 1.563955 0.000000 15 C 5.837613 3.921413 2.559946 1.535497 0.000000 16 C 5.441429 2.967579 2.521359 1.506410 2.487575 17 C 7.218527 4.773880 4.810725 3.917151 4.684642 18 C 6.663153 4.354269 4.257298 3.669184 4.360301 19 C 10.320576 8.892742 8.892066 8.910698 9.277874 20 C 7.364733 5.317820 5.262690 4.931839 5.495668 21 C 8.333771 6.337656 6.493233 6.137941 6.787663 22 C 9.203476 7.409628 7.555674 7.334523 7.902962 23 C 9.205780 7.603750 7.590168 7.529058 7.943142 24 C 8.337584 6.779681 6.571983 6.589842 6.879543 25 C 7.374192 5.594050 5.324030 5.230313 5.568489 26 C 3.217934 2.512225 1.526222 2.538050 3.004125 27 C 3.598870 3.566861 2.532850 3.629336 3.682937 28 C 4.232833 4.701716 3.806330 4.779298 4.686426 29 C 4.541034 5.063387 4.350675 5.133848 5.128029 30 C 4.239547 4.382933 3.849012 4.427746 4.661052 31 C 3.582735 3.107835 2.563051 3.125059 3.626668 32 H 3.131150 4.459892 5.201370 6.633842 7.613417 33 H 1.080503 2.856354 3.533861 4.814185 5.835967 34 H 4.357525 2.650534 1.924610 2.493809 3.082602 35 H 4.878141 2.751525 2.166670 1.092227 2.154833 36 H 8.142996 5.731992 5.869760 4.953875 5.684588 37 H 8.572923 6.486248 6.781747 6.303529 7.067623 38 H 10.031699 8.262086 8.512155 8.264148 8.883648 39 H 8.590092 7.243211 6.917017 7.065329 7.216744 40 H 6.840582 5.127966 4.620616 4.608441 4.789509 41 H 3.899630 3.805985 2.724602 3.871232 3.833540 42 H 5.364642 6.107892 5.433514 6.185655 6.096199 43 H 4.897751 5.066031 4.698250 5.102193 5.374272 44 H 2.737969 1.090480 2.190018 2.810302 4.228792 45 H 3.309942 1.090373 2.180579 2.760249 4.196911 46 H 6.016409 4.218723 2.780146 2.168990 1.091970 47 H 6.795658 4.716253 3.511056 2.172041 1.092416 48 H 5.800361 4.242751 2.824391 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735409 6.614059 5.702773 0.000000 20 C 3.596514 2.537575 1.474737 4.228121 0.000000 21 C 4.717051 3.035005 2.503598 3.719811 1.400103 22 C 5.972994 4.411784 3.775535 2.453635 2.420829 23 C 6.316697 5.203014 4.267148 1.435634 2.792488 24 C 5.538195 4.939117 3.764697 2.454221 2.420797 25 C 4.155491 3.756472 2.486751 3.720701 1.399683 26 C 3.866614 6.243184 5.749880 10.263733 6.751850 27 C 4.882789 7.242288 6.557761 10.505678 7.368156 28 C 6.138541 8.535952 7.911783 11.842142 8.749793 29 C 6.585632 8.990995 8.552689 12.886078 9.541930 30 C 5.873688 8.212578 7.955532 12.698477 9.081174 31 C 4.527076 6.846643 6.598062 11.454786 7.748066 32 H 6.802798 8.005332 7.101888 8.873160 7.178150 33 H 5.698875 7.611670 7.191985 11.227959 8.045579 34 H 2.460198 4.202803 3.182928 7.075781 3.778205 35 H 2.119954 4.266535 4.328862 9.791097 5.699074 36 H 3.490068 1.079748 2.208443 6.611016 2.939615 37 H 4.822920 2.753721 2.729042 4.585019 2.160864 38 H 6.859964 5.077692 4.648961 2.674670 3.403797 39 H 6.179720 5.875572 4.633402 2.675694 3.403841 40 H 3.777657 4.022563 2.686046 4.594348 2.150581 41 H 4.905035 7.145906 6.287204 9.748818 6.910646 42 H 7.650949 10.058872 9.630635 13.905062 10.613968 43 H 6.516834 8.770561 8.654122 13.589175 9.854778 44 H 3.358774 5.097539 4.952810 9.790389 6.060791 45 H 2.576701 3.927797 3.506647 8.031657 4.421972 46 H 2.771953 4.807613 4.203922 8.591824 5.104254 47 H 2.697760 4.501672 4.416737 9.467367 5.611228 48 H 3.440290 5.716851 5.413119 10.250997 6.539245 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788638 2.426045 1.398990 0.000000 25 C 2.413992 2.788853 2.407823 1.386157 0.000000 26 C 8.007732 9.045055 9.002082 7.908975 6.706095 27 C 8.682587 9.585816 9.343935 8.138457 7.062323 28 C 10.065801 10.969285 10.704889 9.479417 8.427512 29 C 10.820286 11.823439 11.686064 10.516187 9.382848 30 C 10.294257 11.397792 11.422895 10.347111 9.124380 31 C 8.937405 10.065231 10.150219 9.124868 7.869888 32 H 7.934018 8.366376 8.091696 7.344550 6.857604 33 H 9.044116 10.000946 10.060938 9.174067 8.127617 34 H 5.096709 5.982580 5.822332 4.712973 3.531783 35 H 6.793287 8.061558 8.386363 7.535076 6.162639 36 H 2.942406 4.261601 5.272018 5.280607 4.280607 37 H 1.084462 2.133573 3.385827 3.872855 3.401541 38 H 2.147154 1.083887 2.157021 3.407675 3.872712 39 H 3.872612 3.407799 2.156481 1.083983 2.147769 40 H 3.395204 3.872406 3.391063 2.142751 1.083570 41 H 8.243829 9.032152 8.658299 7.400091 6.425749 42 H 11.898378 12.890436 12.725164 11.535706 10.424218 43 H 11.020700 12.176398 12.284985 11.255667 10.000239 44 H 6.998119 8.150611 8.471384 7.718944 6.494576 45 H 5.340403 6.428749 6.725376 6.024604 4.850998 46 H 6.463030 7.449957 7.320336 6.160285 4.928917 47 H 6.816729 7.973830 8.116458 7.143511 5.827428 48 H 7.844774 8.946911 8.939128 7.825579 6.543427 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824874 2.428751 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394832 2.379001 2.720768 2.393900 1.384247 32 H 5.569014 5.504473 6.286923 7.056174 7.107678 33 H 3.042091 3.525278 3.900255 3.889595 3.446302 34 H 3.197066 3.608706 4.993196 5.876814 5.635321 35 H 2.757502 4.039236 4.997831 5.054448 4.098333 36 H 7.296726 8.317399 9.605974 10.030525 9.207558 37 H 8.305232 9.120678 10.489326 11.129283 10.478958 38 H 10.016306 10.601818 11.986095 12.810044 12.338679 39 H 8.136855 8.182095 9.470282 10.599990 10.572424 40 H 5.901608 6.143129 7.486734 8.491130 8.323717 41 H 2.145776 1.081632 2.146207 3.402929 3.867556 42 H 3.907846 3.404513 2.147310 1.083162 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749626 3.988847 4.923825 4.982582 4.054669 45 H 3.461236 4.469558 5.690294 6.120794 5.429625 46 H 3.332303 3.678648 4.771953 5.477849 5.250099 47 H 4.010974 4.743628 5.668214 5.992051 5.428104 48 H 2.669217 3.205931 3.957839 4.273117 3.878583 31 32 33 34 35 31 C 0.000000 32 H 6.412130 0.000000 33 H 2.986760 4.162025 0.000000 34 H 4.435336 5.005922 4.923273 0.000000 35 H 2.822699 7.125947 4.725429 3.495774 0.000000 36 H 7.844066 8.817878 8.541758 5.242696 5.211690 37 H 9.100163 8.391410 9.217695 5.626993 6.805711 38 H 10.991594 9.111938 10.833811 7.003215 8.928571 39 H 9.426390 7.393549 9.452164 4.998803 8.072909 40 H 7.127059 6.506772 7.553158 2.756902 5.623721 41 H 3.366901 5.161802 4.103412 3.168197 4.521888 42 H 3.386795 7.816418 4.651706 6.930081 6.061926 43 H 2.135448 7.901033 3.968655 6.556971 4.570914 44 H 2.818301 5.160008 2.703240 3.631392 2.566305 45 H 4.112557 4.600470 3.799748 2.536940 3.068862 46 H 4.259884 7.383615 6.171625 2.653778 3.061276 47 H 4.434644 8.582875 6.759362 3.896688 2.513795 48 H 3.079037 7.835395 5.638520 3.748039 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.727042 2.458059 0.000000 39 H 6.291070 4.956792 4.302384 0.000000 40 H 4.746651 4.297493 4.956273 2.472722 0.000000 41 H 8.221638 8.793486 10.070457 7.341198 5.461838 42 H 11.094495 12.212372 13.881508 11.578851 9.512847 43 H 9.716367 11.121576 13.085440 11.533485 9.241238 44 H 5.987842 7.000938 8.947032 8.243658 6.076255 45 H 4.833530 5.445001 7.240948 6.599640 4.560009 46 H 5.818574 6.900634 8.477177 6.381478 4.041144 47 H 5.393717 7.007613 8.908084 7.554452 5.156259 48 H 6.714688 8.126296 9.937627 8.086893 5.700819 41 42 43 44 45 41 H 0.000000 42 H 4.287692 0.000000 43 H 4.950552 2.519187 0.000000 44 H 4.471382 5.979404 4.534681 0.000000 45 H 4.538833 7.175899 6.085584 1.772360 0.000000 46 H 3.518031 6.438077 6.084754 4.762076 4.408667 47 H 4.912251 6.911919 6.008889 4.910537 4.851417 48 H 3.563494 5.174688 4.577225 4.425573 4.754903 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774315 1.771402 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321111 0.0729817 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5288131907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4863591098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000026 -0.000001 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2845 2396. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000308 0.000001519 0.000000938 2 9 0.000000113 0.000001794 0.000001692 3 9 -0.000001958 0.000000131 -0.000000031 4 8 -0.000000919 0.000000331 -0.000000433 5 7 0.000000845 -0.000001311 0.000000732 6 7 0.000000754 -0.000000898 -0.000000179 7 7 0.000001475 -0.000001220 -0.000000156 8 7 -0.000000271 0.000000168 -0.000000112 9 7 -0.000000201 -0.000003043 -0.000001763 10 6 0.000001783 -0.000001199 -0.000000607 11 6 0.000002174 0.000000058 0.000000567 12 6 0.000001950 0.000000738 0.000000152 13 6 0.000000540 -0.000000539 0.000000826 14 6 -0.000000131 0.000001117 0.000000521 15 6 -0.000001373 0.000000958 0.000000217 16 6 -0.000000296 0.000000694 0.000000455 17 6 0.000000226 0.000000906 0.000000783 18 6 -0.000000061 0.000000223 0.000000333 19 6 -0.000000293 -0.000002224 -0.000001803 20 6 -0.000000055 -0.000000586 -0.000000520 21 6 0.000000592 -0.000000807 -0.000000210 22 6 0.000000254 -0.000001306 -0.000000984 23 6 0.000000157 -0.000002003 -0.000000925 24 6 -0.000000916 -0.000001420 -0.000000974 25 6 -0.000000704 -0.000000880 -0.000000511 26 6 -0.000000036 0.000000582 0.000000300 27 6 -0.000000652 0.000000142 -0.000000216 28 6 -0.000000279 0.000000209 -0.000000919 29 6 -0.000000240 0.000000917 0.000000720 30 6 -0.000000073 0.000001466 0.000000414 31 6 -0.000000255 0.000000998 0.000000634 32 1 0.000001841 -0.000002034 -0.000000524 33 1 0.000001458 0.000000135 0.000000554 34 1 -0.000000544 -0.000000143 -0.000000503 35 1 -0.000000276 0.000001861 0.000000560 36 1 0.000000150 0.000000997 0.000000764 37 1 0.000000548 -0.000000096 0.000000112 38 1 0.000000648 -0.000001356 -0.000000644 39 1 -0.000000911 -0.000002004 -0.000001509 40 1 -0.000000884 -0.000000808 -0.000000966 41 1 -0.000000898 -0.000000234 -0.000000442 42 1 -0.000000640 0.000001007 0.000000387 43 1 -0.000000033 0.000001902 0.000001195 44 1 0.000000809 0.000000954 0.000000804 45 1 0.000001150 -0.000000032 0.000000489 46 1 -0.000001734 0.000001073 0.000000017 47 1 -0.000001650 0.000001693 0.000000498 48 1 -0.000001491 0.000001570 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003043 RMS 0.000000994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001050 RMS 0.000000193 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= 1.12D-10 DEPred=-7.15D-12 R=-1.57D+01 Trust test=-1.57D+01 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00263 0.00283 0.00502 0.00611 Eigenvalues --- 0.00886 0.01040 0.01435 0.01622 0.01703 Eigenvalues --- 0.01789 0.01953 0.02006 0.02092 0.02108 Eigenvalues --- 0.02119 0.02150 0.02152 0.02192 0.02205 Eigenvalues --- 0.02212 0.02233 0.02243 0.02278 0.02356 Eigenvalues --- 0.02371 0.02450 0.02555 0.02609 0.02722 Eigenvalues --- 0.02971 0.03343 0.04120 0.04598 0.04948 Eigenvalues --- 0.05250 0.05428 0.05521 0.05702 0.05771 Eigenvalues --- 0.05975 0.06210 0.06684 0.06938 0.07718 Eigenvalues --- 0.08210 0.09180 0.09450 0.09651 0.12230 Eigenvalues --- 0.13347 0.13779 0.14602 0.15254 0.15551 Eigenvalues --- 0.15787 0.15920 0.15940 0.15965 0.15986 Eigenvalues --- 0.16006 0.16033 0.16100 0.16587 0.18218 Eigenvalues --- 0.18900 0.19482 0.20817 0.21795 0.21882 Eigenvalues --- 0.22276 0.22686 0.23300 0.23394 0.23494 Eigenvalues --- 0.23907 0.24029 0.24775 0.24937 0.25112 Eigenvalues --- 0.25298 0.25791 0.26223 0.27390 0.27799 Eigenvalues --- 0.28702 0.29363 0.30595 0.30644 0.31606 Eigenvalues --- 0.32645 0.33239 0.33979 0.34450 0.34553 Eigenvalues --- 0.34641 0.34835 0.35121 0.35296 0.35386 Eigenvalues --- 0.35477 0.35542 0.35594 0.35656 0.35698 Eigenvalues --- 0.35725 0.35924 0.36070 0.36772 0.37480 Eigenvalues --- 0.38779 0.40262 0.41469 0.42094 0.42445 Eigenvalues --- 0.43828 0.44274 0.44432 0.46021 0.46340 Eigenvalues --- 0.46811 0.47424 0.47750 0.47951 0.48558 Eigenvalues --- 0.49479 0.49878 0.51148 0.51749 0.53154 Eigenvalues --- 0.53453 0.54419 0.56408 0.58898 0.60428 Eigenvalues --- 0.62122 0.66951 1.26196 Eigenvalue 1 is 2.47D-05 Eigenvector: D67 D63 D65 D68 D75 1 0.31886 0.31454 0.30381 0.19324 -0.19125 D64 D73 D66 D15 D16 1 0.18892 -0.18365 0.17819 -0.16081 -0.15050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-1.98906378D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04609 0.13442 0.06390 0.55132 0.20427 Iteration 1 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86213 0.00000 0.00000 0.00000 0.00000 1.86213 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92736 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88978 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023 A44 2.24674 0.00000 0.00000 0.00000 0.00000 2.24674 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08172 0.00000 0.00000 0.00000 0.00000 2.08171 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09202 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D2 3.12797 0.00000 0.00000 0.00000 0.00000 3.12797 D3 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D4 -3.11254 0.00000 0.00000 0.00000 0.00000 -3.11254 D5 1.25267 0.00000 0.00001 0.00000 0.00000 1.25267 D6 -0.86165 0.00000 0.00001 0.00000 0.00000 -0.86165 D7 -2.96208 0.00000 0.00001 0.00000 0.00001 -2.96207 D8 0.00543 0.00000 0.00000 0.00000 0.00000 0.00543 D9 3.08586 0.00000 0.00000 0.00000 0.00000 3.08586 D10 -0.00664 0.00000 0.00000 0.00000 0.00000 -0.00664 D11 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D12 -3.08045 0.00000 0.00000 0.00000 0.00000 -3.08045 D13 0.06780 0.00000 -0.00001 0.00001 0.00000 0.06780 D14 -1.58915 0.00000 -0.00001 0.00000 -0.00001 -1.58916 D15 2.55224 0.00000 -0.00001 0.00000 -0.00001 2.55222 D16 0.50801 0.00000 -0.00001 0.00000 -0.00001 0.50799 D17 1.47796 0.00000 0.00000 -0.00001 -0.00001 1.47795 D18 -0.66385 0.00000 -0.00001 -0.00001 -0.00001 -0.66386 D19 -2.70807 0.00000 -0.00001 -0.00001 -0.00001 -2.70809 D20 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D21 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D22 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D23 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D24 0.00460 0.00000 0.00000 0.00000 0.00000 0.00460 D25 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D26 -0.00829 0.00000 0.00000 0.00000 0.00000 -0.00829 D27 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13612 D28 0.01499 0.00000 0.00000 0.00000 0.00000 0.01499 D29 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D30 0.94593 0.00000 0.00000 0.00000 0.00000 0.94593 D31 3.06866 0.00000 0.00000 0.00000 0.00000 3.06866 D32 -1.09834 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-1.06649 0.00000 0.00000 0.00000 0.00000 -1.06648 D52 -2.13190 0.00000 0.00001 0.00000 0.00000 -2.13190 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00572 0.00000 0.00000 0.00000 0.00000 1.00572 D55 3.10258 0.00000 0.00000 0.00000 0.00000 3.10258 D56 -1.08943 0.00000 0.00000 0.00000 0.00000 -1.08943 D57 -1.13281 0.00000 0.00000 0.00000 0.00000 -1.13281 D58 0.96405 0.00000 0.00000 0.00000 0.00000 0.96405 D59 3.05523 0.00000 0.00000 0.00000 0.00000 3.05523 D60 3.08365 0.00000 0.00000 0.00000 0.00000 3.08364 D61 -1.10268 0.00000 0.00000 0.00000 -0.00001 -1.10269 D62 0.98849 0.00000 0.00000 0.00000 0.00000 0.98849 D63 2.36884 0.00000 -0.00001 0.00000 -0.00001 2.36883 D64 -0.78776 0.00000 -0.00001 0.00000 -0.00001 -0.78777 D65 -1.76581 0.00000 -0.00001 0.00000 -0.00001 -1.76582 D66 1.36077 0.00000 -0.00001 0.00000 -0.00001 1.36076 D67 0.30883 0.00000 -0.00001 0.00000 -0.00001 0.30882 D68 -2.84777 0.00000 -0.00001 0.00000 -0.00001 -2.84778 D69 -0.01464 0.00000 0.00000 0.00000 0.00000 -0.01464 D70 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D71 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02662 0.00000 0.00000 0.00000 0.00000 -0.02662 D73 2.83221 0.00000 0.00001 0.00000 0.00002 2.83223 D74 -0.30746 0.00000 0.00002 0.00000 0.00002 -0.30744 D75 -0.32088 0.00000 0.00001 0.00000 0.00002 -0.32087 D76 2.82262 0.00000 0.00002 0.00000 0.00002 2.82264 D77 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D78 -0.02870 0.00000 0.00000 0.00000 0.00000 -0.02870 D79 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D80 3.11099 0.00000 0.00000 0.00000 0.00000 3.11099 D81 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D82 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D83 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D84 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14105 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00442 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10909 0.00000 0.00000 0.00000 0.00000 -3.10910 D102 0.02650 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00152 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 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 0.000011 0.000004 NO Predicted change in Energy=-2.545780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992420 7.926268 6.674482 2 9 0 -2.012819 10.810200 2.836191 3 9 0 2.405682 9.478109 -0.005479 4 8 0 1.073161 8.394353 4.464425 5 7 0 1.118380 11.165207 5.087060 6 7 0 2.145378 10.901995 5.926421 7 7 0 2.710397 12.537566 4.470288 8 7 0 -0.510279 7.358259 6.485309 9 7 0 3.788280 4.284541 11.982184 10 6 0 3.071112 11.749468 5.517618 11 6 0 1.475784 12.135514 4.227530 12 6 0 -0.105456 10.395140 5.143028 13 6 0 -0.065145 9.168718 4.190193 14 6 0 -1.364591 8.317173 4.369816 15 6 0 -1.370799 7.101475 3.431844 16 6 0 -1.497897 7.857761 5.798256 17 6 0 -2.208668 7.236067 8.038988 18 6 0 -0.890096 7.008180 7.764561 19 6 0 2.997588 4.747230 11.271073 20 6 0 0.110573 6.431333 8.681488 21 6 0 -0.107801 6.401573 10.064136 22 6 0 0.833103 5.847184 10.916915 23 6 0 2.017932 5.319322 10.391285 24 6 0 2.251961 5.351880 9.012393 25 6 0 1.301722 5.905079 8.168326 26 6 0 0.058988 9.653600 2.748377 27 6 0 1.184425 9.329540 1.992911 28 6 0 1.307922 9.805458 0.697715 29 6 0 0.345562 10.605361 0.104150 30 6 0 -0.782875 10.935013 0.846549 31 6 0 -0.904611 10.458181 2.140362 32 1 0 4.038771 11.805472 5.995654 33 1 0 0.814021 12.512958 3.461311 34 1 0 0.913096 7.954411 5.318296 35 1 0 -2.220336 8.953365 4.133339 36 1 0 -2.756997 7.022381 8.944267 37 1 0 -1.011020 6.829449 10.485058 38 1 0 0.658656 5.829533 11.986526 39 1 0 3.171173 4.943552 8.608243 40 1 0 1.476992 5.926934 7.099249 41 1 0 1.959538 8.711330 2.425281 42 1 0 0.477165 10.960376 -0.910683 43 1 0 -1.567719 11.557578 0.433976 44 1 0 -0.945213 11.045645 4.896457 45 1 0 -0.213823 10.059735 6.174859 46 1 0 -0.489614 6.482503 3.612908 47 1 0 -2.265650 6.497503 3.598675 48 1 0 -1.362897 7.423535 2.388150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899914 0.000000 3 F 8.727519 5.419659 0.000000 4 O 4.651064 4.243906 4.788547 0.000000 5 N 5.468940 3.872577 5.517010 2.840308 0.000000 6 N 5.984272 5.181560 6.105952 3.094407 1.352233 7 N 7.657980 5.287990 5.430066 4.454974 2.190501 8 N 2.553320 5.243052 7.424751 2.768527 4.370410 9 N 9.349426 12.644610 13.137305 8.987721 10.100231 10 C 7.260965 5.823971 6.008865 4.044481 2.083243 11 C 6.608341 3.982792 5.083785 3.770214 1.344628 12 C 4.095759 3.021888 5.801196 2.419254 1.447035 13 C 4.035382 2.884652 4.878972 1.403775 2.488186 14 C 2.848529 2.997897 5.891174 2.440808 3.845892 15 C 3.718150 3.810726 5.632529 2.951389 5.044766 16 C 1.733800 4.213771 7.179609 2.945738 4.276669 17 C 1.718290 6.315210 9.541091 4.988940 5.934751 18 C 2.539867 6.324927 8.794102 4.082493 5.337027 19 C 8.192382 11.533041 12.243047 7.958353 9.108450 20 C 3.986411 7.605969 9.487558 4.750120 6.028694 21 C 4.704835 8.678034 10.824962 6.059917 6.997643 22 C 6.079100 9.900955 11.617026 6.941204 7.896199 23 C 6.761244 10.172322 11.204399 6.743595 7.944707 24 C 6.292601 9.280467 9.918236 5.597340 7.105491 25 C 4.975583 7.967312 8.988680 4.468513 6.098914 26 C 5.263940 2.374410 3.622359 2.357768 2.979380 27 C 6.429021 3.622961 2.346722 2.644870 3.598304 28 C 7.599082 4.075525 1.344141 4.029199 4.599043 29 C 7.841487 3.614964 2.350916 4.942667 5.073467 30 C 6.920942 2.342438 3.607688 4.794669 4.652923 31 C 5.597122 1.355072 4.064876 3.684052 3.643544 32 H 8.058950 6.898878 6.640572 4.772341 3.124767 33 H 6.771350 3.358748 4.874661 4.246917 2.133571 34 H 4.134378 4.783028 5.735159 0.973789 3.225651 35 H 2.847534 2.274531 6.229382 3.356968 4.116898 36 H 2.454457 7.225646 10.619877 6.051561 6.860000 37 H 4.432771 8.680735 11.346392 6.560545 7.243723 38 H 6.778235 10.755113 12.655923 7.958147 8.734036 39 H 7.115188 9.726660 9.764445 5.786268 7.437854 40 H 4.914611 7.361979 7.996904 3.632290 5.622900 41 H 6.572208 4.511510 2.587583 2.245941 3.716736 42 H 8.875728 4.501293 2.595320 5.985940 6.035398 43 H 7.359355 2.554863 4.506132 5.764093 5.387047 44 H 4.133152 2.332362 6.141224 3.360035 2.075823 45 H 3.538630 3.866043 6.737705 2.712086 2.044539 46 H 4.209718 4.653214 5.518072 2.611995 5.165896 47 H 3.468451 4.386873 6.610240 3.936397 5.954361 48 H 4.613103 3.477447 4.914562 3.344814 5.238411 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463511 6.423261 0.000000 9 N 9.119325 11.211727 7.625024 0.000000 10 C 1.319968 1.359453 5.748522 9.901014 0.000000 11 C 2.203669 1.320927 5.644836 11.274754 2.087685 12 C 2.436567 3.601610 3.344883 9.963666 3.473486 13 C 3.302295 4.373926 2.956935 9.970917 4.272989 14 C 4.628629 5.867481 2.474809 10.038045 5.724820 15 C 5.747205 6.876453 3.182779 10.375911 6.759058 16 C 4.749446 6.432248 1.302665 8.885525 6.008326 17 C 6.071217 8.064658 2.305076 7.760393 7.389464 18 C 5.268269 7.374951 1.379602 6.862489 6.574172 19 C 8.195895 10.345167 6.482757 1.159722 9.063057 20 C 5.631842 7.859985 2.463301 5.387842 6.859842 21 C 6.515466 8.768340 3.726290 4.831168 7.705602 22 C 7.223448 9.478631 4.871052 3.508522 8.306507 23 C 7.149649 9.361664 5.079937 2.595355 8.136867 24 C 6.351248 8.513223 4.247549 3.509865 7.335775 25 C 5.541395 7.723324 2.868383 4.832663 6.656867 26 C 4.001435 4.279277 4.422366 11.313603 4.597200 27 C 4.343794 4.330983 5.190338 11.489893 4.673242 28 C 5.407689 4.864531 6.541475 12.805153 5.488121 29 C 6.101325 5.328134 7.210778 13.888584 6.167919 30 C 5.863520 5.282292 6.683045 13.752331 6.110273 31 C 4.881972 4.777100 5.351970 12.529905 5.373979 32 H 2.099048 2.151112 6.380542 9.615908 1.080750 33 H 3.231792 2.148228 6.121213 12.213039 3.147344 34 H 3.252167 4.995470 1.934764 8.132775 4.370266 35 H 5.106052 6.105093 3.316689 10.931869 6.142788 36 H 6.942051 8.962485 3.347690 7.717860 8.249493 37 H 6.879655 9.088950 4.065510 5.634822 8.096040 38 H 8.041460 10.281107 5.828104 3.490210 9.094633 39 H 6.614186 8.660487 4.887816 3.492649 7.475458 40 H 5.154948 7.220331 2.524848 5.646465 6.240567 41 H 4.134190 4.402945 4.941116 10.689955 4.475313 42 H 7.037922 6.035703 8.285589 14.891483 6.976695 43 H 6.662120 5.962757 7.441176 14.661000 6.884692 44 H 3.260862 3.971263 4.038618 10.877777 4.124570 45 H 2.517331 4.194791 2.735368 9.115631 3.752061 46 H 5.641581 6.902098 3.003010 9.652782 6.636838 47 H 6.653956 7.874206 3.486386 10.574994 7.729587 48 H 6.076762 6.861511 4.185443 11.332846 6.940295 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343312 1.553586 0.000000 14 C 4.761061 2.549750 1.563954 0.000000 15 C 5.837611 3.921412 2.559945 1.535497 0.000000 16 C 5.441427 2.967576 2.521359 1.506410 2.487575 17 C 7.218516 4.773869 4.810722 3.917152 4.684647 18 C 6.663147 4.354262 4.257297 3.669183 4.360300 19 C 10.320568 8.892733 8.892061 8.910693 9.277865 20 C 7.364728 5.317813 5.262688 4.931837 5.495663 21 C 8.333774 6.337656 6.493236 6.137941 6.787660 22 C 9.203478 7.409626 7.555675 7.334522 7.902956 23 C 9.205774 7.603742 7.590165 7.529055 7.943134 24 C 8.337569 6.779665 6.571974 6.589835 6.879534 25 C 7.374177 5.594034 5.324022 5.230306 5.568482 26 C 3.217935 2.512226 1.526222 2.538046 3.004124 27 C 3.598875 3.566866 2.532852 3.629331 3.682930 28 C 4.232840 4.701720 3.806331 4.779293 4.686420 29 C 4.541038 5.063388 4.350675 5.133842 5.128027 30 C 4.239549 4.382932 3.849012 4.427741 4.661053 31 C 3.582736 3.107833 2.563050 3.125054 3.626670 32 H 3.131149 4.459891 5.201374 6.633845 7.613420 33 H 1.080503 2.856355 3.533856 4.814181 5.835962 34 H 4.357524 2.650533 1.924607 2.493806 3.082592 35 H 4.878139 2.751528 2.166669 1.092227 2.154833 36 H 8.142983 5.731979 5.869757 4.953875 5.684594 37 H 8.572933 6.486254 6.781754 6.303533 7.067622 38 H 10.031705 8.262088 8.512159 8.264149 8.883643 39 H 8.590070 7.243191 6.917004 7.065319 7.216734 40 H 6.840558 5.127943 4.620601 4.608431 4.789501 41 H 3.899635 3.805991 2.724603 3.871229 3.833529 42 H 5.364646 6.107893 5.433514 6.185649 6.096197 43 H 4.897752 5.066029 4.698250 5.102188 5.374276 44 H 2.737974 1.090480 2.190019 2.810301 4.228794 45 H 3.309943 1.090374 2.180577 2.760248 4.196907 46 H 6.016401 4.218717 2.780141 2.168988 1.091969 47 H 6.795657 4.716253 3.511055 2.172042 1.092416 48 H 5.800359 4.242752 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735407 6.614060 5.702772 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717053 3.035004 2.503598 3.719810 1.400103 22 C 5.972994 4.411783 3.775535 2.453635 2.420829 23 C 6.316696 5.203015 4.267147 1.435633 2.792488 24 C 5.538190 4.939118 3.764696 2.454220 2.420797 25 C 4.155487 3.756474 2.486749 3.720701 1.399683 26 C 3.866612 6.243180 5.749879 10.263731 6.751850 27 C 4.882789 7.242289 6.557766 10.505684 7.368162 28 C 6.138539 8.535951 7.911787 11.842151 8.749800 29 C 6.585627 8.990989 8.552687 12.886082 9.541931 30 C 5.873681 8.212567 7.955527 12.698475 9.081170 31 C 4.527069 6.846632 6.598055 11.454781 7.748060 32 H 6.802800 8.005321 7.101885 8.873155 7.178148 33 H 5.698871 7.611658 7.191979 11.227951 8.045573 34 H 2.460201 4.202807 3.182934 7.075781 3.778210 35 H 2.119956 4.266538 4.328864 9.791096 5.699074 36 H 3.490068 1.079748 2.208444 6.611020 2.939617 37 H 4.822924 2.753718 2.729043 4.585018 2.160864 38 H 6.859965 5.077691 4.648960 2.674669 3.403797 39 H 6.179714 5.875574 4.633400 2.675694 3.403840 40 H 3.777650 4.022565 2.686045 4.594348 2.150580 41 H 4.905038 7.145911 6.287213 9.748829 6.910657 42 H 7.650944 10.058866 9.630634 13.905067 10.613970 43 H 6.516826 8.770546 8.654113 13.589170 9.854771 44 H 3.358766 5.097520 4.952796 9.790376 6.060778 45 H 2.576696 3.927783 3.506635 8.031642 4.421959 46 H 2.771952 4.807618 4.203921 8.591813 5.104248 47 H 2.697759 4.501678 4.416735 9.467356 5.611221 48 H 3.440290 5.716856 5.413119 10.250988 6.539241 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007735 9.045058 9.002081 7.908971 6.706090 27 C 8.682598 9.585826 9.343942 8.138460 7.062325 28 C 10.065811 10.969295 10.704898 9.479422 8.427516 29 C 10.820290 11.823444 11.686067 10.516188 9.382847 30 C 10.294256 11.397792 11.422893 10.347106 9.124374 31 C 8.937403 10.065229 10.150215 9.124860 7.869879 32 H 7.934023 8.366380 8.091693 7.344539 6.857593 33 H 9.044118 10.000947 10.060931 9.174051 8.127601 34 H 5.096718 5.982586 5.822334 4.712969 3.531779 35 H 6.793291 8.061560 8.386362 7.535071 6.162634 36 H 2.942405 4.261602 5.272022 5.280613 4.280612 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872405 3.391063 2.142751 1.083570 41 H 8.243844 9.032166 8.658311 7.400098 6.425755 42 H 11.898383 12.890442 12.725169 11.535708 10.424218 43 H 11.020696 12.176393 12.284980 11.255660 10.000230 44 H 6.998112 8.150603 8.471372 7.718926 6.494557 45 H 5.340399 6.428743 6.725362 6.024582 4.850975 46 H 6.463024 7.449948 7.320326 6.160274 4.928909 47 H 6.816722 7.973821 8.116449 7.143501 5.827420 48 H 7.844771 8.946906 8.939121 7.825570 6.543419 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394832 2.379001 2.720769 2.393899 1.384247 32 H 5.569025 5.504496 6.286951 7.056194 7.107690 33 H 3.042084 3.525272 3.900251 3.889589 3.446298 34 H 3.197065 3.608709 4.993199 5.876814 5.635320 35 H 2.757493 4.039224 4.997817 5.054432 4.098318 36 H 7.296721 8.317399 9.605972 10.030517 9.207545 37 H 8.305239 9.120691 10.489339 11.129289 10.478959 38 H 10.016311 10.601830 11.986108 12.810051 12.338680 39 H 8.136847 8.182094 9.470285 10.599988 10.572416 40 H 5.901598 6.143127 7.486733 8.491126 8.323708 41 H 2.145776 1.081632 2.146208 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749629 3.988854 4.923831 4.982585 4.054670 45 H 3.461236 4.469560 5.690297 6.120794 5.429624 46 H 3.332301 3.678643 4.771951 5.477852 5.250103 47 H 4.010972 4.743620 5.668206 5.992047 5.428104 48 H 2.669215 3.205919 3.957828 4.273114 3.878587 31 32 33 34 35 31 C 0.000000 32 H 6.412137 0.000000 33 H 2.986756 4.162024 0.000000 34 H 4.435334 5.005930 4.923267 0.000000 35 H 2.822686 7.125949 4.725425 3.495773 0.000000 36 H 7.844053 8.817865 8.541745 5.242702 5.211692 37 H 9.100164 8.391421 9.217704 5.627006 6.805719 38 H 10.991594 9.111946 10.833817 7.003223 8.928576 39 H 9.426380 7.393530 9.452141 4.998793 8.072901 40 H 7.127046 6.506753 7.553134 2.756888 5.623712 41 H 3.366901 5.161829 4.103406 3.168202 4.521879 42 H 3.386795 7.816439 4.651700 6.930082 6.061910 43 H 2.135448 7.901041 3.968651 6.556969 4.570899 44 H 2.818301 5.160007 2.703248 3.631390 2.566306 45 H 4.112556 4.600464 3.799751 2.536935 3.068868 46 H 4.259886 7.383614 6.171615 2.653762 3.061275 47 H 4.434645 8.582877 6.759359 3.896678 2.513797 48 H 3.079042 7.835398 5.638516 3.748029 2.474118 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.727041 2.458059 0.000000 39 H 6.291076 4.956791 4.302383 0.000000 40 H 4.746657 4.297492 4.956272 2.472722 0.000000 41 H 8.221644 8.793503 10.070474 7.341200 5.461839 42 H 11.094487 12.212378 13.881516 11.578851 9.512844 43 H 9.716349 11.121573 13.085437 11.533476 9.241227 44 H 5.987820 7.000937 8.947028 8.243636 6.076230 45 H 4.833515 5.445006 7.240946 6.599612 4.559978 46 H 5.818581 6.900630 8.477168 6.381466 4.041135 47 H 5.393725 7.007608 8.908075 7.554441 5.156252 48 H 6.714693 8.126295 9.937622 8.086882 5.700810 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471389 5.979406 4.534680 0.000000 45 H 4.538836 7.175899 6.085582 1.772361 0.000000 46 H 3.518021 6.438080 6.084760 4.762073 4.408656 47 H 4.912240 6.911915 6.008892 4.910539 4.851414 48 H 3.563477 5.174685 4.577233 4.425578 4.754901 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321114 0.0729817 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5292978240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4868437344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2413 617. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2706 2641. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 3 cycles NFock= 3 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 -0.000000045 0.000001502 0.000000924 2 9 0.000000284 0.000001690 0.000001122 3 9 -0.000001138 -0.000000080 -0.000000476 4 8 -0.000000362 -0.000000165 -0.000000422 5 7 0.000001261 -0.000000489 0.000000206 6 7 0.000001321 -0.000000907 -0.000000437 7 7 0.000002061 -0.000000982 -0.000000047 8 7 -0.000000273 0.000000364 0.000000183 9 7 -0.000000158 -0.000003015 -0.000001856 10 6 0.000001802 -0.000001556 -0.000000070 11 6 0.000001138 -0.000000460 0.000000478 12 6 0.000000977 0.000000342 0.000000532 13 6 -0.000000055 0.000000504 0.000000298 14 6 -0.000000510 0.000001059 0.000000426 15 6 -0.000001379 0.000001226 0.000000291 16 6 -0.000000138 0.000000859 0.000000552 17 6 0.000000103 0.000000835 0.000000492 18 6 -0.000000068 0.000000238 -0.000000080 19 6 -0.000000122 -0.000002441 -0.000001423 20 6 -0.000000107 -0.000000493 -0.000000285 21 6 0.000000294 -0.000000546 -0.000000216 22 6 0.000000335 -0.000001253 -0.000000566 23 6 -0.000000169 -0.000001771 -0.000001074 24 6 -0.000000559 -0.000001675 -0.000001256 25 6 -0.000000524 -0.000001045 -0.000000850 26 6 -0.000000168 0.000000550 0.000000295 27 6 -0.000000656 0.000000231 -0.000000167 28 6 -0.000000905 0.000000370 0.000000064 29 6 -0.000000573 0.000000891 0.000000349 30 6 -0.000000166 0.000001417 0.000000713 31 6 0.000000047 0.000001339 0.000000827 32 1 0.000001913 -0.000002026 -0.000000591 33 1 0.000001423 0.000000147 0.000000548 34 1 -0.000000367 -0.000000280 -0.000000239 35 1 -0.000000234 0.000001603 0.000000866 36 1 0.000000332 0.000000971 0.000000680 37 1 0.000000711 -0.000000163 0.000000095 38 1 0.000000658 -0.000001309 -0.000000598 39 1 -0.000000904 -0.000002084 -0.000001537 40 1 -0.000000893 -0.000000911 -0.000000807 41 1 -0.000000836 -0.000000304 -0.000000453 42 1 -0.000000716 0.000001071 0.000000402 43 1 0.000000009 0.000001901 0.000001147 44 1 0.000001186 0.000000748 0.000000868 45 1 0.000001017 0.000000182 0.000000414 46 1 -0.000001657 0.000000769 -0.000000105 47 1 -0.000001651 0.000001702 0.000000443 48 1 -0.000001539 0.000001446 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003015 RMS 0.000000957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000320 RMS 0.000000067 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= -5.46D-11 DEPred=-2.55D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00246 0.00287 0.00647 0.00817 Eigenvalues --- 0.01136 0.01202 0.01448 0.01760 0.01830 Eigenvalues --- 0.01943 0.01993 0.02018 0.02056 0.02118 Eigenvalues --- 0.02131 0.02156 0.02180 0.02195 0.02204 Eigenvalues --- 0.02221 0.02239 0.02260 0.02278 0.02316 Eigenvalues --- 0.02429 0.02528 0.02535 0.02839 0.03048 Eigenvalues --- 0.03562 0.04004 0.04321 0.04531 0.04955 Eigenvalues --- 0.05300 0.05395 0.05538 0.05745 0.06020 Eigenvalues --- 0.06421 0.06510 0.07204 0.07527 0.07860 Eigenvalues --- 0.08772 0.09397 0.10026 0.11810 0.12495 Eigenvalues --- 0.13676 0.14038 0.14696 0.15006 0.15748 Eigenvalues --- 0.15872 0.15930 0.15943 0.15979 0.16001 Eigenvalues --- 0.16038 0.16083 0.16199 0.16622 0.17748 Eigenvalues --- 0.19336 0.20105 0.21702 0.21901 0.22170 Eigenvalues --- 0.22279 0.22778 0.23051 0.23591 0.23911 Eigenvalues --- 0.24275 0.24576 0.24827 0.24906 0.25193 Eigenvalues --- 0.26023 0.26154 0.27456 0.27599 0.28790 Eigenvalues --- 0.29220 0.30267 0.30490 0.31371 0.31601 Eigenvalues --- 0.33694 0.34270 0.34457 0.34536 0.34988 Eigenvalues --- 0.35019 0.35113 0.35154 0.35313 0.35488 Eigenvalues --- 0.35501 0.35556 0.35644 0.35659 0.35847 Eigenvalues --- 0.36054 0.36427 0.36778 0.37179 0.38340 Eigenvalues --- 0.39282 0.41433 0.41875 0.42484 0.43817 Eigenvalues --- 0.44664 0.45631 0.45999 0.46159 0.46889 Eigenvalues --- 0.47353 0.47782 0.47983 0.48117 0.48813 Eigenvalues --- 0.49285 0.50703 0.52307 0.53039 0.53875 Eigenvalues --- 0.54937 0.55616 0.56389 0.60317 0.63516 Eigenvalues --- 0.64185 0.69182 1.27214 Eigenvalue 1 is 1.88D-05 Eigenvector: D13 D76 D9 D75 D19 1 0.30413 -0.26913 -0.23141 -0.21729 -0.19458 D12 D14 D63 D18 D65 1 0.17787 0.17680 0.17198 -0.16703 0.16168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-2.90997794D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.33780 0.15969 -0.07671 0.01585 0.56337 Iteration 1 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86213 0.00000 0.00000 0.00000 0.00000 1.86213 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.834155D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992426 7.926259 6.674478 2 9 0 -2.012814 10.810202 2.836194 3 9 0 2.405685 9.478100 -0.005473 4 8 0 1.073163 8.394357 4.464433 5 7 0 1.118382 11.165212 5.087060 6 7 0 2.145386 10.902003 5.926416 7 7 0 2.710393 12.537577 4.470282 8 7 0 -0.510282 7.358262 6.485311 9 7 0 3.788283 4.284544 11.982177 10 6 0 3.071115 11.749477 5.517607 11 6 0 1.475779 12.135523 4.227530 12 6 0 -0.105453 10.395144 5.143033 13 6 0 -0.065143 9.168722 4.190199 14 6 0 -1.364592 8.317179 4.369819 15 6 0 -1.370800 7.101482 3.431845 16 6 0 -1.497900 7.857764 5.798257 17 6 0 -2.208676 7.236056 8.038984 18 6 0 -0.890102 7.008176 7.764561 19 6 0 2.997590 4.747232 11.271066 20 6 0 0.110569 6.431328 8.681486 21 6 0 -0.107801 6.401572 10.064135 22 6 0 0.833105 5.847183 10.916912 23 6 0 2.017933 5.319321 10.391280 24 6 0 2.251957 5.351877 9.012388 25 6 0 1.301716 5.905074 8.168323 26 6 0 0.058992 9.653600 2.748382 27 6 0 1.184429 9.329537 1.992918 28 6 0 1.307925 9.805449 0.697720 29 6 0 0.345564 10.605349 0.104151 30 6 0 -0.782873 10.935004 0.846549 31 6 0 -0.904608 10.458179 2.140365 32 1 0 4.038777 11.805483 5.995637 33 1 0 0.814011 12.512967 3.461315 34 1 0 0.913098 7.954415 5.318304 35 1 0 -2.220336 8.953372 4.133341 36 1 0 -2.757006 7.022361 8.944259 37 1 0 -1.011019 6.829449 10.485060 38 1 0 0.658661 5.829535 11.986523 39 1 0 3.171169 4.943550 8.608236 40 1 0 1.476983 5.926929 7.099245 41 1 0 1.959543 8.711330 2.425291 42 1 0 0.477166 10.960358 -0.910684 43 1 0 -1.567716 11.557569 0.433975 44 1 0 -0.945213 11.045647 4.896464 45 1 0 -0.213814 10.059739 6.174864 46 1 0 -0.489617 6.482509 3.612911 47 1 0 -2.265652 6.497511 3.598674 48 1 0 -1.362895 7.423543 2.388152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899917 0.000000 3 F 8.727517 5.419659 0.000000 4 O 4.651067 4.243904 4.788546 0.000000 5 N 5.468954 3.872572 5.517009 2.840308 0.000000 6 N 5.984292 5.181555 6.105944 3.094405 1.352233 7 N 7.657994 5.287981 5.430067 4.454978 2.190502 8 N 2.553320 5.243047 7.424746 2.768526 4.370415 9 N 9.349427 12.644602 13.137289 8.987709 10.100228 10 C 7.260984 5.823963 6.008857 4.044480 2.083244 11 C 6.608351 3.982784 5.083792 3.770218 1.344629 12 C 4.095770 3.021887 5.801197 2.419251 1.447035 13 C 4.035386 2.884650 4.878972 1.403776 2.488185 14 C 2.848529 2.997893 5.891171 2.440810 3.845892 15 C 3.718144 3.810720 5.632522 2.951392 5.044766 16 C 1.733800 4.213768 7.179606 2.945739 4.276674 17 C 1.718290 6.315212 9.541088 4.988941 5.934765 18 C 2.539867 6.324925 8.794098 4.082493 5.337037 19 C 8.192383 11.533032 12.243030 7.958341 9.108448 20 C 3.986412 7.605967 9.487552 4.750116 6.028702 21 C 4.704839 8.678031 10.824955 6.059912 6.997648 22 C 6.079103 9.900950 11.617015 6.941196 7.896201 23 C 6.761245 10.172316 11.204386 6.743586 7.944708 24 C 6.292600 9.280461 9.918223 5.597333 7.105495 25 C 4.975582 7.967307 8.988670 4.468508 6.098922 26 C 5.263942 2.374409 3.622359 2.357767 2.979378 27 C 6.429021 3.622961 2.346722 2.644868 3.598302 28 C 7.599080 4.075525 1.344141 4.029197 4.599042 29 C 7.841485 3.614965 2.350916 4.942666 5.073467 30 C 6.920941 2.342438 3.607688 4.794668 4.652923 31 C 5.597123 1.355072 4.064876 3.684051 3.643541 32 H 8.058972 6.898871 6.640559 4.772341 3.124767 33 H 6.771357 3.358738 4.874676 4.246923 2.133572 34 H 4.134382 4.783027 5.735158 0.973789 3.225652 35 H 2.847536 2.274528 6.229382 3.356971 4.116899 36 H 2.454457 7.225650 10.619875 6.051562 6.860017 37 H 4.432776 8.680734 11.346387 6.560541 7.243728 38 H 6.778238 10.755108 12.655911 7.958138 8.734036 39 H 7.115186 9.726651 9.764429 5.786259 7.437856 40 H 4.914607 7.361972 7.996894 3.632286 5.622908 41 H 6.572209 4.511510 2.587584 2.245939 3.716733 42 H 8.875726 4.501293 2.595319 5.985938 6.035400 43 H 7.359354 2.554864 4.506132 5.764091 5.387046 44 H 4.133158 2.332363 6.141230 3.360034 2.075824 45 H 3.538649 3.866046 6.737703 2.712080 2.044538 46 H 4.209710 4.653209 5.518065 2.611998 5.165897 47 H 3.468442 4.386867 6.610232 3.936401 5.954361 48 H 4.613100 3.477442 4.914554 3.344817 5.238409 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463523 6.423270 0.000000 9 N 9.119327 11.211734 7.625021 0.000000 10 C 1.319967 1.359453 5.748533 9.901022 0.000000 11 C 2.203669 1.320927 5.644841 11.274755 2.087685 12 C 2.436569 3.601611 3.344884 9.963659 3.473487 13 C 3.302294 4.373926 2.956933 9.970909 4.272988 14 C 4.628634 5.867483 2.474808 10.038041 5.724822 15 C 5.747208 6.876453 3.182778 10.375907 6.759058 16 C 4.749457 6.432254 1.302664 8.885522 6.008336 17 C 6.071240 8.064676 2.305076 7.760394 7.389487 18 C 5.268287 7.374965 1.379602 6.862489 6.574191 19 C 8.195898 10.345174 6.482754 1.159722 9.063065 20 C 5.631858 7.860000 2.463300 5.387841 6.859860 21 C 6.515478 8.768351 3.726289 4.831166 7.705617 22 C 7.223457 9.478640 4.871051 3.508519 8.306519 23 C 7.149657 9.361675 5.079936 2.595353 8.136879 24 C 6.351258 8.513236 4.247548 3.509864 7.335790 25 C 5.541410 7.723340 2.868383 4.832662 6.656886 26 C 4.001430 4.279274 4.422362 11.313591 4.597194 27 C 4.343787 4.330983 5.190333 11.489878 4.673235 28 C 5.407683 4.864531 6.541469 12.805138 5.488114 29 C 6.101321 5.328134 7.210773 13.888570 6.167913 30 C 5.863517 5.282289 6.683040 13.752320 6.110267 31 C 4.881969 4.777095 5.351965 12.529895 5.373973 32 H 2.099048 2.151111 6.380556 9.615921 1.080749 33 H 3.231793 2.148228 6.121216 12.213040 3.147344 34 H 3.252169 4.995476 1.934765 8.132764 4.370270 35 H 5.106056 6.105092 3.316688 10.931866 6.142789 36 H 6.942078 8.962507 3.347689 7.717862 8.249520 37 H 6.879667 9.088960 4.065510 5.634820 8.096054 38 H 8.041467 10.281115 5.828102 3.490208 9.094644 39 H 6.614193 8.660498 4.887814 3.492650 7.475470 40 H 5.154963 7.220347 2.524847 5.646465 6.240585 41 H 4.134181 4.402945 4.941112 10.689939 4.475304 42 H 7.037918 6.035703 8.285583 14.891469 6.976689 43 H 6.662117 5.962752 7.441170 14.660989 6.884686 44 H 3.260863 3.971264 4.038615 10.877768 4.124571 45 H 2.517331 4.194790 2.735370 9.115621 3.752061 46 H 5.641584 6.902101 3.003007 9.652776 6.636839 47 H 6.653960 7.874206 3.486386 10.574994 7.729589 48 H 6.076761 6.861507 4.185442 11.332840 6.940291 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343312 1.553585 0.000000 14 C 4.761061 2.549751 1.563955 0.000000 15 C 5.837610 3.921412 2.559946 1.535497 0.000000 16 C 5.441430 2.967579 2.521360 1.506409 2.487573 17 C 7.218529 4.773878 4.810725 3.917152 4.684642 18 C 6.663157 4.354266 4.257297 3.669183 4.360298 19 C 10.320569 8.892726 8.892053 8.910689 9.277861 20 C 7.364737 5.317815 5.262686 4.931836 5.495661 21 C 8.333779 6.337655 6.493233 6.137941 6.787659 22 C 9.203481 7.409623 7.555670 7.334520 7.902954 23 C 9.205778 7.603739 7.590159 7.529052 7.943132 24 C 8.337576 6.779663 6.571969 6.589832 6.879531 25 C 7.374187 5.594035 5.324019 5.230304 5.568478 26 C 3.217934 2.512226 1.526221 2.538044 3.004119 27 C 3.598879 3.566866 2.532851 3.629329 3.682924 28 C 4.232846 4.701721 3.806330 4.779289 4.686411 29 C 4.541043 5.063391 4.350673 5.133836 5.128015 30 C 4.239550 4.382935 3.849010 4.427734 4.661041 31 C 3.582734 3.107835 2.563048 3.125049 3.626661 32 H 3.131148 4.459892 5.201373 6.633849 7.613421 33 H 1.080503 2.856355 3.533859 4.814180 5.835961 34 H 4.357529 2.650532 1.924609 2.493811 3.082598 35 H 4.878137 2.751530 2.166671 1.092228 2.154833 36 H 8.142998 5.731991 5.869760 4.953875 5.684588 37 H 8.572937 6.486253 6.781752 6.303533 7.067622 38 H 10.031707 8.262083 8.512153 8.264146 8.883641 39 H 8.590076 7.243187 6.916997 7.065315 7.216728 40 H 6.840569 5.127944 4.620598 4.608428 4.789495 41 H 3.899639 3.805989 2.724603 3.871229 3.833529 42 H 5.364651 6.107896 5.433513 6.185643 6.096184 43 H 4.897750 5.066032 4.698248 5.102181 5.374264 44 H 2.737974 1.090481 2.190018 2.810298 4.228791 45 H 3.309941 1.090374 2.180576 2.760253 4.196910 46 H 6.016403 4.218716 2.780141 2.168987 1.091969 47 H 6.795656 4.716253 3.511055 2.172042 1.092416 48 H 5.800356 4.242752 2.824391 2.173843 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735404 6.614061 5.702771 0.000000 20 C 3.596512 2.537576 1.474736 4.228120 0.000000 21 C 4.717053 3.035008 2.503599 3.719809 1.400103 22 C 5.972993 4.411788 3.775535 2.453633 2.420829 23 C 6.316695 5.203017 4.267148 1.435632 2.792489 24 C 5.538189 4.939118 3.764696 2.454219 2.420796 25 C 4.155485 3.756473 2.486749 3.720700 1.399683 26 C 3.866610 6.243180 5.749878 10.263720 6.751846 27 C 4.882787 7.242287 6.557762 10.505670 7.368157 28 C 6.138535 8.535949 7.911782 11.842136 8.749794 29 C 6.585622 8.990987 8.552683 12.886068 9.541926 30 C 5.873677 8.212566 7.955524 12.698463 9.081166 31 C 4.527066 6.846632 6.598053 11.454771 7.748056 32 H 6.802811 8.005348 7.101908 8.873169 7.178172 33 H 5.698872 7.611667 7.191985 11.227951 8.045580 34 H 2.460204 4.202809 3.182934 7.075769 3.778206 35 H 2.119956 4.266539 4.328864 9.791092 5.699074 36 H 3.490068 1.079748 2.208443 6.611023 2.939618 37 H 4.822925 2.753725 2.729044 4.585017 2.160864 38 H 6.859964 5.077695 4.648960 2.674668 3.403796 39 H 6.179711 5.875573 4.633399 2.675693 3.403839 40 H 3.777647 4.022561 2.686044 4.594347 2.150580 41 H 4.905037 7.145910 6.287210 9.748813 6.910651 42 H 7.650939 10.058863 9.630630 13.905053 10.613964 43 H 6.516821 8.770545 8.654110 13.589160 9.854767 44 H 3.358764 5.097524 4.952796 9.790367 6.060776 45 H 2.576704 3.927799 3.506642 8.031633 4.421962 46 H 2.771949 4.807610 4.203916 8.591806 5.104243 47 H 2.697758 4.501671 4.416733 9.467355 5.611220 48 H 3.440290 5.716852 5.413117 10.250982 6.539239 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788636 2.426042 1.398989 0.000000 25 C 2.413991 2.788851 2.407824 1.386157 0.000000 26 C 8.007731 9.045050 9.002073 7.908962 6.706084 27 C 8.682591 9.585816 9.343931 8.138449 7.062317 28 C 10.065804 10.969285 10.704886 9.479410 8.427507 29 C 10.820285 11.823435 11.686057 10.516177 9.382839 30 C 10.294252 11.397785 11.422885 10.347097 9.124367 31 C 8.937399 10.065222 10.150207 9.124852 7.869873 32 H 7.934044 8.366398 8.091712 7.344559 6.857616 33 H 9.044121 10.000948 10.060934 9.174057 8.127609 34 H 5.096712 5.982577 5.822325 4.712961 3.531774 35 H 6.793291 8.061560 8.386361 7.535069 6.162633 36 H 2.942412 4.261608 5.272025 5.280612 4.280611 37 H 1.084462 2.133574 3.385827 3.872853 3.401541 38 H 2.147153 1.083887 2.157021 3.407672 3.872710 39 H 3.872611 3.407797 2.156480 1.083983 2.147768 40 H 3.395203 3.872405 3.391064 2.142752 1.083570 41 H 8.243836 9.032155 8.658298 7.400086 6.425747 42 H 11.898377 12.890433 12.725158 11.535697 10.424209 43 H 11.020692 12.176388 12.284972 11.255651 10.000224 44 H 6.998108 8.150597 8.471366 7.718921 6.494555 45 H 5.340399 6.428739 6.725357 6.024577 4.850974 46 H 6.463020 7.449943 7.320321 6.160268 4.928902 47 H 6.816723 7.973822 8.116449 7.143499 5.827417 48 H 7.844769 8.946903 8.939117 7.825564 6.543414 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428751 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390395 0.000000 31 C 1.394832 2.379002 2.720769 2.393900 1.384247 32 H 5.569017 5.504486 6.286941 7.056185 7.107682 33 H 3.042089 3.525284 3.900265 3.889601 3.446303 34 H 3.197065 3.608708 4.993197 5.876813 5.635319 35 H 2.757494 4.039225 4.997815 5.054428 4.098313 36 H 7.296722 8.317398 9.605970 10.030516 9.207545 37 H 8.305235 9.120685 10.489333 11.129286 10.478956 38 H 10.016303 10.601820 11.986097 12.810043 12.338673 39 H 8.136836 8.182080 9.470270 10.599974 10.572405 40 H 5.901591 6.143118 7.486723 8.491116 8.323699 41 H 2.145776 1.081632 2.146207 3.402929 3.867557 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409950 3.868945 3.377691 2.162441 1.083413 44 H 2.749633 3.988858 4.923838 4.982593 4.054677 45 H 3.461236 4.469558 5.690296 6.120796 5.429628 46 H 3.332297 3.678638 4.771942 5.477840 5.250093 47 H 4.010968 4.743615 5.668196 5.992034 5.428090 48 H 2.669211 3.205913 3.957817 4.273100 3.878573 31 32 33 34 35 31 C 0.000000 32 H 6.412130 0.000000 33 H 2.986757 4.162024 0.000000 34 H 4.435334 5.005934 4.923273 0.000000 35 H 2.822683 7.125952 4.725421 3.495778 0.000000 36 H 7.844055 8.817897 8.541756 5.242703 5.211693 37 H 9.100161 8.391441 9.217706 5.627001 6.805720 38 H 10.991587 9.111963 10.833816 7.003214 8.928575 39 H 9.426369 7.393547 9.452146 4.998784 8.072898 40 H 7.127039 6.506776 7.553142 2.756885 5.623709 41 H 3.366901 5.161818 4.103417 3.168200 4.521881 42 H 3.386795 7.816430 4.651713 6.930081 6.061906 43 H 2.135448 7.901033 3.968652 6.556968 4.570894 44 H 2.818306 5.160008 2.703248 3.631388 2.566304 45 H 4.112558 4.600465 3.799750 2.536930 3.068876 46 H 4.259878 7.383616 6.171617 2.653768 3.061275 47 H 4.434636 8.582880 6.759357 3.896685 2.513797 48 H 3.079033 7.835395 5.638514 3.748034 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.727048 2.458059 0.000000 39 H 6.291075 4.956791 4.302382 0.000000 40 H 4.746653 4.297492 4.956272 2.472722 0.000000 41 H 8.221642 8.793497 10.070462 7.341186 5.461831 42 H 11.094485 12.212374 13.881507 11.578837 9.512833 43 H 9.716350 11.121571 13.085431 11.533465 9.241218 44 H 5.987827 7.000933 8.947021 8.243630 6.076228 45 H 4.833533 5.445007 7.240941 6.599606 4.559977 46 H 5.818571 6.900627 8.477163 6.381458 4.041126 47 H 5.393717 7.007610 8.908076 7.554438 5.156247 48 H 6.714688 8.126296 9.937620 8.086874 5.700803 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950553 2.519188 0.000000 44 H 4.471391 5.979415 4.534687 0.000000 45 H 4.538831 7.175901 6.085586 1.772362 0.000000 46 H 3.518021 6.438068 6.084749 4.762070 4.408656 47 H 4.912240 6.911900 6.008878 4.910536 4.851419 48 H 3.563477 5.174670 4.577219 4.425577 4.754904 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321108 0.0729818 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5293902808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4869361861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000007 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3489 3405. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2845 2396. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 3 cycles NFock= 3 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 0.000000202 0.000001635 0.000000985 2 9 0.000000241 0.000001690 0.000001007 3 9 -0.000001358 -0.000000150 -0.000000336 4 8 -0.000000699 -0.000000470 -0.000000334 5 7 0.000001748 0.000000412 -0.000000022 6 7 0.000000995 -0.000001540 -0.000000475 7 7 0.000001435 -0.000001457 -0.000000310 8 7 0.000000187 0.000000228 0.000000796 9 7 -0.000000157 -0.000002905 -0.000001913 10 6 0.000001854 -0.000000929 0.000000125 11 6 0.000001415 -0.000000297 0.000000202 12 6 0.000000781 0.000000571 0.000000878 13 6 0.000000226 -0.000000317 0.000000475 14 6 -0.000000395 0.000001240 0.000000456 15 6 -0.000001380 0.000001049 0.000000293 16 6 -0.000000869 0.000000814 0.000000212 17 6 0.000000357 0.000000926 0.000000455 18 6 -0.000000028 -0.000000040 -0.000000174 19 6 0.000000525 -0.000003073 -0.000000745 20 6 -0.000000085 -0.000000298 -0.000000272 21 6 0.000000237 -0.000000769 -0.000000492 22 6 -0.000000437 -0.000000958 -0.000000275 23 6 -0.000000516 -0.000001410 -0.000001536 24 6 -0.000000333 -0.000001711 -0.000001964 25 6 -0.000000624 -0.000000730 -0.000000789 26 6 -0.000000332 0.000000685 0.000000245 27 6 -0.000000573 0.000000281 -0.000000223 28 6 -0.000000618 0.000000539 -0.000000380 29 6 -0.000000738 0.000000933 0.000000725 30 6 -0.000000090 0.000001494 0.000000550 31 6 0.000000128 0.000001549 0.000000628 32 1 0.000001962 -0.000002119 -0.000000418 33 1 0.000001513 -0.000000038 0.000000755 34 1 -0.000000573 -0.000000062 -0.000000552 35 1 0.000000163 0.000001527 0.000000972 36 1 0.000000220 0.000001054 0.000000887 37 1 0.000000740 -0.000000205 0.000000093 38 1 0.000000699 -0.000001355 -0.000000497 39 1 -0.000000809 -0.000002124 -0.000001495 40 1 -0.000000829 -0.000001028 -0.000000651 41 1 -0.000000890 -0.000000375 -0.000000478 42 1 -0.000000721 0.000001076 0.000000410 43 1 0.000000043 0.000001848 0.000001130 44 1 0.000001368 0.000000805 0.000000959 45 1 0.000000765 0.000000074 0.000000430 46 1 -0.000001573 0.000000689 -0.000000134 47 1 -0.000001610 0.000001731 0.000000443 48 1 -0.000001567 0.000001512 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003073 RMS 0.000000989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001136 RMS 0.000000186 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= -5.41D-11 DEPred=-6.83D-12 R= 7.92D+00 Trust test= 7.92D+00 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00010 0.00273 0.00423 0.00661 0.00673 Eigenvalues --- 0.00995 0.01433 0.01449 0.01726 0.01830 Eigenvalues --- 0.01857 0.01938 0.02037 0.02055 0.02111 Eigenvalues --- 0.02143 0.02168 0.02174 0.02209 0.02218 Eigenvalues --- 0.02233 0.02239 0.02253 0.02317 0.02325 Eigenvalues --- 0.02397 0.02492 0.02542 0.02613 0.02828 Eigenvalues --- 0.03476 0.03776 0.04414 0.04504 0.04958 Eigenvalues --- 0.05400 0.05505 0.05687 0.05780 0.05882 Eigenvalues --- 0.06106 0.06319 0.06813 0.07017 0.07993 Eigenvalues --- 0.08631 0.08884 0.09553 0.10017 0.11890 Eigenvalues --- 0.13151 0.14003 0.14469 0.15342 0.15707 Eigenvalues --- 0.15871 0.15922 0.15971 0.15983 0.16000 Eigenvalues --- 0.16014 0.16047 0.16067 0.17291 0.18502 Eigenvalues --- 0.19482 0.20611 0.21269 0.21696 0.21982 Eigenvalues --- 0.22286 0.22736 0.23018 0.23187 0.23971 Eigenvalues --- 0.24072 0.24780 0.24911 0.25060 0.25215 Eigenvalues --- 0.25592 0.26346 0.26396 0.27896 0.28434 Eigenvalues --- 0.28682 0.29409 0.30042 0.30382 0.31526 Eigenvalues --- 0.31981 0.33815 0.34403 0.34479 0.34545 Eigenvalues --- 0.34880 0.35052 0.35122 0.35305 0.35368 Eigenvalues --- 0.35486 0.35550 0.35584 0.35648 0.35759 Eigenvalues --- 0.35838 0.36002 0.36319 0.36510 0.37195 Eigenvalues --- 0.39367 0.41037 0.41983 0.42150 0.42732 Eigenvalues --- 0.43259 0.44669 0.45313 0.45974 0.46108 Eigenvalues --- 0.46853 0.47356 0.47814 0.48067 0.48299 Eigenvalues --- 0.49323 0.49825 0.50428 0.52764 0.53203 Eigenvalues --- 0.53736 0.54669 0.55933 0.59064 0.61823 Eigenvalues --- 0.63969 0.67511 1.27657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-1.76772644D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08485 0.15435 0.09139 0.52553 0.14388 Iteration 1 RMS(Cart)= 0.00002357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00001 0.00001 2.71296 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 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 0.000122 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.762981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992426 7.926258 6.674470 2 9 0 -2.012827 10.810194 2.836194 3 9 0 2.405686 9.478149 -0.005480 4 8 0 1.073157 8.394336 4.464402 5 7 0 1.118397 11.165186 5.087066 6 7 0 2.145388 10.901972 5.926437 7 7 0 2.710421 12.537546 4.470310 8 7 0 -0.510282 7.358256 6.485304 9 7 0 3.788304 4.284609 11.982205 10 6 0 3.071125 11.749446 5.517642 11 6 0 1.475808 12.135497 4.227544 12 6 0 -0.105442 10.395123 5.143029 13 6 0 -0.065146 9.168712 4.190184 14 6 0 -1.364595 8.317173 4.369809 15 6 0 -1.370816 7.101475 3.431838 16 6 0 -1.497898 7.857757 5.798249 17 6 0 -2.208677 7.236053 8.038975 18 6 0 -0.890103 7.008168 7.764553 19 6 0 2.997605 4.747273 11.271085 20 6 0 0.110566 6.431324 8.681483 21 6 0 -0.107806 6.401573 10.064131 22 6 0 0.833104 5.847201 10.916916 23 6 0 2.017937 5.319342 10.391289 24 6 0 2.251960 5.351886 9.012394 25 6 0 1.301715 5.905071 8.168324 26 6 0 0.058984 9.653599 2.748370 27 6 0 1.184426 9.329554 1.992906 28 6 0 1.307918 9.805479 0.697713 29 6 0 0.345551 10.605371 0.104148 30 6 0 -0.782888 10.935014 0.846548 31 6 0 -0.904621 10.458181 2.140362 32 1 0 4.038780 11.805448 5.995685 33 1 0 0.814052 12.512947 3.461321 34 1 0 0.913092 7.954400 5.318276 35 1 0 -2.220336 8.953372 4.133336 36 1 0 -2.757005 7.022362 8.944253 37 1 0 -1.011024 6.829451 10.485052 38 1 0 0.658664 5.829564 11.986528 39 1 0 3.171175 4.943560 8.608248 40 1 0 1.476981 5.926916 7.099247 41 1 0 1.959545 8.711352 2.425276 42 1 0 0.477151 10.960390 -0.910684 43 1 0 -1.567736 11.557578 0.433980 44 1 0 -0.945197 11.045637 4.896469 45 1 0 -0.213808 10.059709 6.174857 46 1 0 -0.489638 6.482493 3.612901 47 1 0 -2.265674 6.497515 3.598669 48 1 0 -1.362911 7.423537 2.388145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899904 0.000000 3 F 8.727526 5.419660 0.000000 4 O 4.651071 4.243905 4.788541 0.000000 5 N 5.468946 3.872597 5.516994 2.840310 0.000000 6 N 5.984277 5.181581 6.105953 3.094425 1.352234 7 N 7.657987 5.288020 5.430052 4.454981 2.190502 8 N 2.553321 5.243045 7.424762 2.768535 4.370398 9 N 9.349436 12.644599 13.137316 8.987727 10.100182 10 C 7.260969 5.823996 6.008866 4.044497 2.083243 11 C 6.608348 3.982820 5.083764 3.770214 1.344628 12 C 4.095764 3.021902 5.801185 2.419252 1.447035 13 C 4.035386 2.884651 4.878970 1.403776 2.488187 14 C 2.848528 2.997888 5.891183 2.440807 3.845892 15 C 3.718138 3.810717 5.632556 2.951386 5.044770 16 C 1.733802 4.213763 7.179617 2.945741 4.276665 17 C 1.718290 6.315201 9.541100 4.988950 5.934751 18 C 2.539868 6.324921 8.794114 4.082505 5.337023 19 C 8.192392 11.533032 12.243058 7.958360 9.108410 20 C 3.986413 7.605964 9.487572 4.750133 6.028681 21 C 4.704838 8.678025 10.824972 6.059929 6.997625 22 C 6.079104 9.900944 11.617036 6.941214 7.896170 23 C 6.761250 10.172314 11.204411 6.743603 7.944674 24 C 6.292605 9.280463 9.918252 5.597349 7.105465 25 C 4.975585 7.967310 8.988699 4.468525 6.098899 26 C 5.263941 2.374411 3.622359 2.357765 2.979387 27 C 6.429026 3.622962 2.346721 2.644865 3.598295 28 C 7.599083 4.075525 1.344142 4.029192 4.599037 29 C 7.841484 3.614965 2.350916 4.942662 5.073475 30 C 6.920936 2.342439 3.607688 4.794666 4.652940 31 C 5.597116 1.355071 4.064877 3.684050 3.643559 32 H 8.058953 6.898904 6.640580 4.772361 3.124766 33 H 6.771360 3.358779 4.874628 4.246912 2.133572 34 H 4.134383 4.783021 5.735156 0.973789 3.225640 35 H 2.847534 2.274516 6.229387 3.356966 4.116899 36 H 2.454458 7.225638 10.619886 6.051571 6.860001 37 H 4.432772 8.680722 11.346398 6.560556 7.243706 38 H 6.778240 10.755098 12.655927 7.958155 8.734002 39 H 7.115193 9.726658 9.764465 5.786276 7.437825 40 H 4.914611 7.361982 7.996930 3.632305 5.622893 41 H 6.572218 4.511511 2.587584 2.245934 3.716713 42 H 8.875724 4.501294 2.595319 5.985934 6.035407 43 H 7.359344 2.554863 4.506133 5.764089 5.387067 44 H 4.133154 2.332381 6.141215 3.360034 2.075822 45 H 3.538637 3.866053 6.737694 2.712084 2.044538 46 H 4.209705 4.653211 5.518109 2.611997 5.165903 47 H 3.468433 4.386855 6.610270 3.936397 5.954361 48 H 4.613093 3.477439 4.914590 3.344806 5.238416 6 7 8 9 10 6 N 0.000000 7 N 2.261563 0.000000 8 N 4.463501 6.423252 0.000000 9 N 9.119265 11.211662 7.625029 0.000000 10 C 1.319968 1.359452 5.748512 9.900946 0.000000 11 C 2.203670 1.320927 5.644826 11.274700 2.087684 12 C 2.436568 3.601612 3.344870 9.963632 3.473486 13 C 3.302306 4.373932 2.956937 9.970914 4.273000 14 C 4.628635 5.867487 2.474812 10.038053 5.724826 15 C 5.747216 6.876466 3.182784 10.375935 6.759071 16 C 4.749444 6.432247 1.302664 8.885530 6.008324 17 C 6.071216 8.064659 2.305075 7.760403 7.389462 18 C 5.268263 7.374946 1.379602 6.862496 6.574166 19 C 8.195844 10.345113 6.482762 1.159722 9.062999 20 C 5.631827 7.859972 2.463301 5.387848 6.859827 21 C 6.515442 8.768317 3.726289 4.831171 7.705577 22 C 7.223412 9.478595 4.871053 3.508524 8.306467 23 C 7.149609 9.361623 5.079939 2.595358 8.136823 24 C 6.351217 8.513191 4.247551 3.509873 7.335742 25 C 5.541378 7.723308 2.868386 4.832671 6.656850 26 C 4.001453 4.279292 4.422368 11.313602 4.597220 27 C 4.343802 4.330982 5.190346 11.489898 4.673251 28 C 5.407700 4.864534 6.541481 12.805159 5.488135 29 C 6.101347 5.328159 7.210781 13.888586 6.167947 30 C 5.863546 5.282326 6.683045 13.752329 6.110305 31 C 4.881995 4.777127 5.351968 12.529900 5.374006 32 H 2.099046 2.151110 6.380533 9.615829 1.080749 33 H 3.231794 2.148227 6.121206 12.212992 3.147342 34 H 3.252169 4.995465 1.934770 8.132783 4.370267 35 H 5.106056 6.105098 3.316690 10.931873 6.142792 36 H 6.942049 8.962486 3.347689 7.717870 8.249490 37 H 6.879632 9.088928 4.065508 5.634824 8.096015 38 H 8.041416 10.281063 5.828104 3.490208 9.094584 39 H 6.614153 8.660453 4.887819 3.492656 7.475423 40 H 5.154943 7.220326 2.524851 5.646474 6.240564 41 H 4.134185 4.402924 4.941128 10.689963 4.475305 42 H 7.037944 6.035728 8.285592 14.891486 6.976724 43 H 6.662147 5.962795 7.441172 14.660994 6.884726 44 H 3.260857 3.971265 4.038604 10.877738 4.124566 45 H 2.517325 4.194790 2.735347 9.115590 3.752056 46 H 5.641597 6.902115 3.003014 9.652810 6.636857 47 H 6.653963 7.874215 3.486394 10.575031 7.729597 48 H 6.076775 6.861526 4.185445 11.332867 6.940311 11 12 13 14 15 11 C 0.000000 12 C 2.523364 0.000000 13 C 3.343314 1.553584 0.000000 14 C 4.761064 2.549748 1.563955 0.000000 15 C 5.837618 3.921411 2.559947 1.535496 0.000000 16 C 5.441425 2.967571 2.521360 1.506411 2.487571 17 C 7.218517 4.773869 4.810726 3.917151 4.684638 18 C 6.663143 4.354256 4.257302 3.669185 4.360299 19 C 10.320523 8.892704 8.892060 8.910701 9.277886 20 C 7.364716 5.317802 5.262692 4.931841 5.495668 21 C 8.333755 6.337641 6.493237 6.137943 6.787663 22 C 9.203447 7.409604 7.555674 7.334525 7.902965 23 C 9.205739 7.603718 7.590164 7.529060 7.943149 24 C 8.337541 6.779644 6.571975 6.589841 6.879548 25 C 7.374162 5.594021 5.324027 5.230312 5.568492 26 C 3.217944 2.512227 1.526221 2.538046 3.004129 27 C 3.598865 3.566858 2.532850 3.629338 3.682950 28 C 4.232833 4.701713 3.806328 4.779297 4.686437 29 C 4.541053 5.063390 4.350672 5.133840 5.128033 30 C 4.239575 4.382940 3.849010 4.427736 4.661052 31 C 3.582759 3.107841 2.563049 3.125048 3.626668 32 H 3.131148 4.459890 5.201386 6.633853 7.613435 33 H 1.080503 2.856359 3.533855 4.814185 5.835969 34 H 4.357513 2.650520 1.924602 2.493803 3.082590 35 H 4.878143 2.751528 2.166668 1.092228 2.154833 36 H 8.142985 5.731981 5.869761 4.953875 5.684584 37 H 8.572915 6.486239 6.781754 6.303532 7.067621 38 H 10.031667 8.262061 8.512155 8.264150 8.883652 39 H 8.590041 7.243169 6.917006 7.065327 7.216752 40 H 6.840553 5.127936 4.620611 4.608440 4.789512 41 H 3.899608 3.805975 2.724602 3.871240 3.833559 42 H 5.364660 6.107895 5.433511 6.185647 6.096203 43 H 4.897783 5.066039 4.698247 5.102180 5.374271 44 H 2.737977 1.090480 2.190017 2.810299 4.228794 45 H 3.309943 1.090373 2.180574 2.760244 4.196900 46 H 6.016413 4.218718 2.780148 2.168988 1.091970 47 H 6.795662 4.716249 3.511056 2.172039 1.092416 48 H 5.800369 4.242752 2.824390 2.173840 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735412 6.614070 5.702779 0.000000 20 C 3.596513 2.537576 1.474737 4.228128 0.000000 21 C 4.717052 3.035008 2.503599 3.719815 1.400103 22 C 5.972994 4.411789 3.775537 2.453638 2.420831 23 C 6.316698 5.203021 4.267151 1.435637 2.792491 24 C 5.538191 4.939121 3.764697 2.454226 2.420797 25 C 4.155488 3.756474 2.486749 3.720707 1.399682 26 C 3.866612 6.243181 5.749883 10.263732 6.751854 27 C 4.882795 7.242295 6.557775 10.505691 7.368173 28 C 6.138542 8.535955 7.911794 11.842158 8.749809 29 C 6.585626 8.990988 8.552690 12.886085 9.541937 30 C 5.873678 8.212563 7.955527 12.698474 9.081172 31 C 4.527065 6.846627 6.598055 11.454778 7.748060 32 H 6.802797 8.005318 7.101879 8.873090 7.178132 33 H 5.698871 7.611663 7.191977 11.227912 8.045565 34 H 2.460201 4.202816 3.182945 7.075790 3.778223 35 H 2.119958 4.266537 4.328865 9.791100 5.699076 36 H 3.490068 1.079748 2.208442 6.611030 2.939615 37 H 4.822922 2.753722 2.729043 4.585021 2.160863 38 H 6.859965 5.077699 4.648963 2.674670 3.403799 39 H 6.179716 5.875577 4.633402 2.675697 3.403841 40 H 3.777651 4.022561 2.686043 4.594354 2.150579 41 H 4.905047 7.145922 6.287226 9.748838 6.910671 42 H 7.650943 10.058864 9.630637 13.905071 10.613975 43 H 6.516819 8.770538 8.654110 13.589167 9.854769 44 H 3.358759 5.097515 4.952787 9.790343 6.060763 45 H 2.576687 3.927782 3.506625 8.031606 4.421942 46 H 2.771946 4.807606 4.203917 8.591836 5.104252 47 H 2.697756 4.501666 4.416735 9.467387 5.611229 48 H 3.440287 5.716848 5.413117 10.251005 6.539245 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407704 1.399552 0.000000 24 C 2.788636 2.426044 1.398992 0.000000 25 C 2.413990 2.788853 2.407826 1.386158 0.000000 26 C 8.007737 9.045057 9.002083 7.908975 6.706098 27 C 8.682604 9.585832 9.343949 8.138470 7.062339 28 C 10.065816 10.969299 10.704905 9.479433 8.427530 29 C 10.820292 11.823445 11.686071 10.516195 9.382857 30 C 10.294254 11.397789 11.422893 10.347110 9.124380 31 C 8.937399 10.065223 10.150212 9.124861 7.869883 32 H 7.933996 8.366336 8.091644 7.344503 6.857575 33 H 9.044103 10.000921 10.060902 9.174028 8.127590 34 H 5.096729 5.982596 5.822343 4.712978 3.531792 35 H 6.793290 8.061560 8.386365 7.535075 6.162639 36 H 2.942408 4.261607 5.272027 5.280613 4.280609 37 H 1.084462 2.133573 3.385827 3.872853 3.401539 38 H 2.147156 1.083887 2.157020 3.407674 3.872712 39 H 3.872611 3.407798 2.156480 1.083983 2.147770 40 H 3.395201 3.872406 3.391065 2.142752 1.083569 41 H 8.243854 9.032175 8.658321 7.400112 6.425773 42 H 11.898384 12.890443 12.725173 11.535716 10.424229 43 H 11.020689 12.176387 12.284977 11.255661 10.000234 44 H 6.998091 8.150575 8.471344 7.718903 6.494541 45 H 5.340379 6.428715 6.725330 6.024553 4.850953 46 H 6.463027 7.449958 7.320342 6.160290 4.928920 47 H 6.816729 7.973837 8.116471 7.143522 5.827436 48 H 7.844773 8.946913 8.939133 7.825581 6.543428 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405847 1.385381 0.000000 29 C 2.824872 2.428750 1.385026 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379003 2.720769 2.393901 1.384248 32 H 5.569047 5.504510 6.286970 7.056227 7.107725 33 H 3.042087 3.525253 3.900233 3.889595 3.446321 34 H 3.197060 3.608706 4.993194 5.876809 5.635314 35 H 2.757489 4.039227 4.997817 5.054427 4.098309 36 H 7.296723 8.317406 9.605976 10.030516 9.207541 37 H 8.305237 9.120694 10.489340 11.129287 10.478953 38 H 10.016307 10.601832 11.986108 12.810048 12.338673 39 H 8.136853 8.182107 9.470299 10.599999 10.572423 40 H 5.901611 6.143147 7.486754 8.491142 8.323719 41 H 2.145776 1.081632 2.146207 3.402928 3.867557 42 H 3.907844 3.404511 2.147308 1.083162 2.162454 43 H 3.409950 3.868945 3.377691 2.162441 1.083413 44 H 2.749631 3.988848 4.923827 4.982590 4.054681 45 H 3.461236 4.469553 5.690290 6.120795 5.429631 46 H 3.332314 3.678672 4.771977 5.477866 5.250110 47 H 4.010974 4.743639 5.668222 5.992050 5.428096 48 H 2.669218 3.205938 3.957846 4.273120 3.878585 31 32 33 34 35 31 C 0.000000 32 H 6.412165 0.000000 33 H 2.986776 4.162022 0.000000 34 H 4.435328 5.005935 4.923255 0.000000 35 H 2.822676 7.125954 4.725430 3.495768 0.000000 36 H 7.844049 8.817860 8.541751 5.242711 5.211692 37 H 9.100157 8.391393 9.217691 5.627016 6.805716 38 H 10.991585 9.111891 10.833785 7.003231 8.928574 39 H 9.426383 7.393492 9.452116 4.998801 8.072907 40 H 7.127056 6.506751 7.553131 2.756904 5.623719 41 H 3.366902 5.161828 4.103372 3.168200 4.521886 42 H 3.386796 7.816474 4.651705 6.930076 6.061905 43 H 2.135448 7.901078 3.968682 6.556962 4.570888 44 H 2.818311 5.160001 2.703258 3.631378 2.566306 45 H 4.112561 4.600457 3.799756 2.536920 3.068868 46 H 4.259891 7.383636 6.171625 2.653764 3.061276 47 H 4.434637 8.582889 6.759364 3.896680 2.513794 48 H 3.079040 7.835417 5.638525 3.748022 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.727050 2.458061 0.000000 39 H 6.291076 4.956790 4.302382 0.000000 40 H 4.746650 4.297489 4.956273 2.472725 0.000000 41 H 8.221654 8.793510 10.070479 7.341216 5.461864 42 H 11.094485 12.212375 13.881512 11.578863 9.512860 43 H 9.716341 11.121563 13.085426 11.533481 9.241236 44 H 5.987816 7.000915 8.946995 8.243614 6.076223 45 H 4.833517 5.444989 7.240915 6.599582 4.559961 46 H 5.818568 6.900629 8.477178 6.381486 4.041147 47 H 5.393713 7.007609 8.908091 7.554468 5.156267 48 H 6.714685 8.126294 9.937629 8.086897 5.700819 41 42 43 44 45 41 H 0.000000 42 H 4.287690 0.000000 43 H 4.950553 2.519190 0.000000 44 H 4.471376 5.979411 4.534693 0.000000 45 H 4.538820 7.175900 6.085590 1.772360 0.000000 46 H 3.518063 6.438094 6.084762 4.762076 4.408649 47 H 4.912271 6.911918 6.008879 4.910536 4.851405 48 H 3.563505 5.174691 4.577228 4.425583 4.754896 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774316 1.771402 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321109 0.0729819 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5285248118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4860707779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000030 -0.000001 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2626 500. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2208 1158. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 4 cycles NFock= 4 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 0.000000927 0.000001210 0.000000734 2 9 0.000000445 0.000001741 0.000001058 3 9 -0.000001877 -0.000000111 -0.000000177 4 8 -0.000000985 -0.000000200 0.000000866 5 7 0.000001770 -0.000000389 0.000001146 6 7 0.000000642 -0.000000813 -0.000001524 7 7 0.000000975 -0.000001041 0.000000444 8 7 0.000000452 -0.000000530 -0.000000284 9 7 -0.000000359 -0.000003099 -0.000002128 10 6 0.000002663 -0.000001771 0.000000090 11 6 0.000001462 -0.000000653 -0.000000343 12 6 0.000000460 0.000001659 0.000000502 13 6 0.000000632 -0.000001177 -0.000000580 14 6 -0.000000006 0.000001405 0.000001482 15 6 -0.000001057 0.000001093 -0.000000196 16 6 -0.000002074 0.000001879 0.000000362 17 6 0.000000252 0.000000536 0.000001140 18 6 -0.000000306 0.000000943 0.000000157 19 6 -0.000001667 -0.000001381 -0.000002782 20 6 -0.000000096 -0.000000571 -0.000000195 21 6 0.000000894 -0.000000455 0.000000655 22 6 0.000000802 -0.000001290 -0.000001520 23 6 0.000000493 -0.000002144 -0.000001349 24 6 -0.000000625 -0.000001586 0.000000088 25 6 0.000000060 -0.000001584 -0.000000213 26 6 -0.000000918 0.000002105 0.000000398 27 6 -0.000000966 -0.000000113 0.000000809 28 6 0.000000464 0.000000082 -0.000001421 29 6 -0.000000907 0.000001600 0.000000687 30 6 -0.000000653 0.000001426 0.000001646 31 6 0.000000994 0.000000803 -0.000000156 32 1 0.000002199 -0.000002018 -0.000000379 33 1 0.000001309 -0.000000136 0.000000589 34 1 0.000000507 -0.000000766 -0.000000108 35 1 -0.000000350 0.000001230 0.000001174 36 1 0.000000154 0.000000965 0.000000606 37 1 0.000000326 -0.000000147 0.000000240 38 1 0.000000231 -0.000001379 -0.000000599 39 1 -0.000001080 -0.000002018 -0.000001752 40 1 -0.000000527 -0.000000801 -0.000001261 41 1 -0.000000998 -0.000000315 -0.000000676 42 1 -0.000000715 0.000001100 0.000000192 43 1 0.000000103 0.000001781 0.000000881 44 1 0.000000908 0.000000759 0.000000779 45 1 0.000001081 0.000000214 0.000000593 46 1 -0.000001846 0.000000978 -0.000000086 47 1 -0.000001678 0.000001569 0.000000412 48 1 -0.000001515 0.000001407 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003099 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002476 RMS 0.000000375 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= 1.78D-10 DEPred=-2.76D-11 R=-6.45D+00 Trust test=-6.45D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00011 0.00295 0.00348 0.00519 0.00842 Eigenvalues --- 0.01115 0.01279 0.01336 0.01732 0.01838 Eigenvalues --- 0.01891 0.01956 0.02027 0.02062 0.02133 Eigenvalues --- 0.02146 0.02163 0.02184 0.02201 0.02210 Eigenvalues --- 0.02234 0.02238 0.02251 0.02291 0.02335 Eigenvalues --- 0.02387 0.02456 0.02531 0.02593 0.02869 Eigenvalues --- 0.03160 0.03417 0.04405 0.04417 0.04989 Eigenvalues --- 0.05365 0.05447 0.05557 0.05616 0.05916 Eigenvalues --- 0.06141 0.06343 0.06570 0.06949 0.07465 Eigenvalues --- 0.07825 0.08489 0.09459 0.10042 0.12288 Eigenvalues --- 0.13409 0.14652 0.14788 0.15362 0.15622 Eigenvalues --- 0.15883 0.15919 0.15975 0.15997 0.16008 Eigenvalues --- 0.16028 0.16061 0.16310 0.17439 0.18535 Eigenvalues --- 0.19727 0.20146 0.21205 0.21666 0.22026 Eigenvalues --- 0.22436 0.22845 0.23088 0.23359 0.23875 Eigenvalues --- 0.24082 0.24685 0.24831 0.25108 0.25328 Eigenvalues --- 0.25460 0.26057 0.26431 0.27284 0.28234 Eigenvalues --- 0.28498 0.29369 0.30088 0.30761 0.30964 Eigenvalues --- 0.32555 0.33810 0.34200 0.34402 0.34550 Eigenvalues --- 0.34828 0.34929 0.35168 0.35339 0.35432 Eigenvalues --- 0.35497 0.35568 0.35587 0.35640 0.35662 Eigenvalues --- 0.35739 0.35992 0.36321 0.36976 0.37335 Eigenvalues --- 0.39269 0.40490 0.40848 0.41824 0.42302 Eigenvalues --- 0.43257 0.44665 0.45733 0.46177 0.46430 Eigenvalues --- 0.46900 0.47245 0.47779 0.48039 0.48284 Eigenvalues --- 0.48899 0.49297 0.51002 0.52260 0.53231 Eigenvalues --- 0.53855 0.53918 0.56095 0.59189 0.60297 Eigenvalues --- 0.63734 0.67784 1.27819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-6.75656345D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06254 0.18357 0.34185 0.25147 0.16057 Iteration 1 RMS(Cart)= 0.00001958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71296 0.00000 -0.00001 0.00000 -0.00001 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00001 0.00000 0.00001 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 -0.00001 0.00000 -0.00001 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00442 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10909 0.00000 0.00000 0.00000 0.00000 -3.10910 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02650 D103 0.00151 0.00000 0.00001 0.00000 0.00001 0.00151 D104 3.13710 0.00000 0.00001 0.00000 0.00001 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13278 0.00000 -0.00001 0.00000 -0.00001 -3.13279 D108 -0.00190 0.00000 -0.00001 0.00000 -0.00001 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14062 0.00000 -0.00001 0.00000 -0.00001 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00095 0.00000 -0.00001 0.00000 -0.00001 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14119 0.00000 0.00001 0.00000 0.00001 3.14120 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.034577D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992423 7.926259 6.674479 2 9 0 -2.012818 10.810200 2.836190 3 9 0 2.405688 9.478113 -0.005473 4 8 0 1.073159 8.394347 4.464424 5 7 0 1.118381 11.165204 5.087059 6 7 0 2.145383 10.901991 5.926415 7 7 0 2.710392 12.537571 4.470288 8 7 0 -0.510280 7.358260 6.485310 9 7 0 3.788285 4.284549 11.982183 10 6 0 3.071113 11.749469 5.517611 11 6 0 1.475778 12.135517 4.227533 12 6 0 -0.105454 10.395136 5.143030 13 6 0 -0.065146 9.168715 4.190194 14 6 0 -1.364593 8.317172 4.369816 15 6 0 -1.370803 7.101475 3.431843 16 6 0 -1.497899 7.857760 5.798255 17 6 0 -2.208671 7.236059 8.038985 18 6 0 -0.890098 7.008177 7.764560 19 6 0 2.997591 4.747235 11.271072 20 6 0 0.110572 6.431331 8.681487 21 6 0 -0.107798 6.401580 10.064136 22 6 0 0.833107 5.847193 10.916915 23 6 0 2.017933 5.319325 10.391284 24 6 0 2.251958 5.351875 9.012391 25 6 0 1.301717 5.905072 8.168325 26 6 0 0.058989 9.653599 2.748378 27 6 0 1.184428 9.329541 1.992914 28 6 0 1.307927 9.805461 0.697718 29 6 0 0.345568 10.605364 0.104154 30 6 0 -0.782871 10.935015 0.846551 31 6 0 -0.904609 10.458182 2.140363 32 1 0 4.038774 11.805472 5.995644 33 1 0 0.814011 12.512963 3.461319 34 1 0 0.913095 7.954408 5.318296 35 1 0 -2.220337 8.953366 4.133340 36 1 0 -2.757000 7.022369 8.944263 37 1 0 -1.011014 6.829462 10.485059 38 1 0 0.658664 5.829549 11.986527 39 1 0 3.171168 4.943542 8.608241 40 1 0 1.476984 5.926921 7.099247 41 1 0 1.959540 8.711330 2.425285 42 1 0 0.477171 10.960379 -0.910679 43 1 0 -1.567714 11.557581 0.433977 44 1 0 -0.945212 11.045642 4.896460 45 1 0 -0.213820 10.059732 6.174861 46 1 0 -0.489620 6.482501 3.612908 47 1 0 -2.265656 6.497506 3.598672 48 1 0 -1.362899 7.423536 2.388150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899918 0.000000 3 F 8.727521 5.419659 0.000000 4 O 4.651065 4.243906 4.788545 0.000000 5 N 5.468947 3.872576 5.517003 2.840311 0.000000 6 N 5.984282 5.181559 6.105938 3.094407 1.352232 7 N 7.657986 5.287986 5.430061 4.454982 2.190501 8 N 2.553320 5.243051 7.424750 2.768526 4.370408 9 N 9.349427 12.644608 13.137298 8.987717 10.100225 10 C 7.260974 5.823968 6.008853 4.044486 2.083244 11 C 6.608345 3.982789 5.083785 3.770222 1.344628 12 C 4.095764 3.021891 5.801194 2.419254 1.447035 13 C 4.035384 2.884653 4.878972 1.403775 2.488186 14 C 2.848529 2.997897 5.891176 2.440808 3.845892 15 C 3.718146 3.810725 5.632533 2.951388 5.044767 16 C 1.733800 4.213772 7.179610 2.945738 4.276671 17 C 1.718290 6.315213 9.541091 4.988941 5.934756 18 C 2.539867 6.324927 8.794101 4.082493 5.337029 19 C 8.192383 11.533038 12.243040 7.958349 9.108445 20 C 3.986411 7.605969 9.487556 4.750119 6.028694 21 C 4.704836 8.678031 10.824957 6.059914 6.997637 22 C 6.079101 9.900951 11.617020 6.941200 7.896192 23 C 6.761244 10.172320 11.204394 6.743592 7.944703 24 C 6.292600 9.280468 9.918233 5.597340 7.105493 25 C 4.975582 7.967313 8.988679 4.468513 6.098918 26 C 5.263943 2.374410 3.622359 2.357768 2.979377 27 C 6.429023 3.622961 2.346722 2.644868 3.598299 28 C 7.599084 4.075526 1.344141 4.029197 4.599037 29 C 7.841490 3.614964 2.350916 4.942665 5.073461 30 C 6.920945 2.342438 3.607688 4.794668 4.652919 31 C 5.597125 1.355072 4.064876 3.684052 3.643540 32 H 8.058961 6.898876 6.640556 4.772346 3.124767 33 H 6.771351 3.358743 4.874669 4.246925 2.133571 34 H 4.134380 4.783028 5.735157 0.973789 3.225651 35 H 2.847535 2.274531 6.229385 3.356968 4.116898 36 H 2.454458 7.225650 10.619878 6.051562 6.860006 37 H 4.432772 8.680730 11.346386 6.560540 7.243714 38 H 6.778236 10.755108 12.655915 7.958142 8.734026 39 H 7.115187 9.726661 9.764444 5.786269 7.437858 40 H 4.914609 7.361982 7.996906 3.632294 5.622909 41 H 6.572209 4.511511 2.587583 2.245938 3.716731 42 H 8.875731 4.501293 2.595320 5.985938 6.035393 43 H 7.359359 2.554863 4.506132 5.764092 5.387043 44 H 4.133156 2.332365 6.141224 3.360036 2.075822 45 H 3.538638 3.866047 6.737702 2.712086 2.044539 46 H 4.209713 4.653214 5.518078 2.611995 5.165898 47 H 3.468446 4.386871 6.610245 3.936397 5.954361 48 H 4.613101 3.477445 4.914566 3.344812 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463512 6.423263 0.000000 9 N 9.119320 11.211726 7.625023 0.000000 10 C 1.319968 1.359453 5.748525 9.901013 0.000000 11 C 2.203669 1.320927 5.644836 11.274750 2.087685 12 C 2.436567 3.601610 3.344880 9.963659 3.473486 13 C 3.302294 4.373928 2.956933 9.970913 4.272990 14 C 4.628630 5.867483 2.474809 10.038045 5.724822 15 C 5.747206 6.876457 3.182782 10.375913 6.759060 16 C 4.749450 6.432250 1.302665 8.885524 6.008331 17 C 6.071227 8.064664 2.305076 7.760393 7.389473 18 C 5.268274 7.374955 1.379602 6.862489 6.574179 19 C 8.195892 10.345167 6.482756 1.159722 9.063056 20 C 5.631845 7.859989 2.463300 5.387842 6.859847 21 C 6.515464 8.768336 3.726288 4.831168 7.705601 22 C 7.223444 9.478627 4.871051 3.508522 8.306504 23 C 7.149648 9.361665 5.079936 2.595355 8.136868 24 C 6.351252 8.513231 4.247549 3.509865 7.335783 25 C 5.541402 7.723334 2.868384 4.832663 6.656877 26 C 4.001429 4.279275 4.422365 11.313598 4.597196 27 C 4.343784 4.330982 5.190337 11.489887 4.673235 28 C 5.407677 4.864526 6.541474 12.805147 5.488111 29 C 6.101315 5.328127 7.210778 13.888578 6.167909 30 C 5.863513 5.282285 6.683045 13.752326 6.110265 31 C 4.881967 4.777095 5.351969 12.529901 5.373974 32 H 2.099048 2.151112 6.380546 9.615908 1.080750 33 H 3.231792 2.148228 6.121212 12.213036 3.147344 34 H 3.252167 4.995476 1.934763 8.132772 4.370270 35 H 5.106052 6.105092 3.316689 10.931868 6.142788 36 H 6.942063 8.962493 3.347690 7.717860 8.249504 37 H 6.879649 9.088941 4.065508 5.634823 8.096034 38 H 8.041452 10.281099 5.828102 3.490210 9.094626 39 H 6.614192 8.660499 4.887817 3.492649 7.475469 40 H 5.154960 7.220347 2.524850 5.646465 6.240583 41 H 4.134180 4.402946 4.941115 10.689949 4.475306 42 H 7.037911 6.035695 8.285589 14.891477 6.976684 43 H 6.662114 5.962749 7.441175 14.660995 6.884684 44 H 3.260862 3.971261 4.038613 10.877768 4.124569 45 H 2.517333 4.194791 2.735364 9.115622 3.752062 46 H 5.641583 6.902105 3.003011 9.652784 6.636842 47 H 6.653957 7.874208 3.486391 10.575001 7.729590 48 H 6.076760 6.861512 4.185444 11.332847 6.940294 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343315 1.553586 0.000000 14 C 4.761062 2.549750 1.563954 0.000000 15 C 5.837613 3.921412 2.559945 1.535497 0.000000 16 C 5.441428 2.967576 2.521359 1.506410 2.487575 17 C 7.218519 4.773871 4.810723 3.917152 4.684645 18 C 6.663149 4.354260 4.257296 3.669183 4.360300 19 C 10.320565 8.892726 8.892057 8.910693 9.277868 20 C 7.364729 5.317810 5.262686 4.931837 5.495665 21 C 8.333768 6.337648 6.493232 6.137940 6.787661 22 C 9.203471 7.409618 7.555670 7.334521 7.902958 23 C 9.205772 7.603736 7.590161 7.529054 7.943136 24 C 8.337573 6.779663 6.571973 6.589836 6.879536 25 C 7.374184 5.594034 5.324022 5.230307 5.568483 26 C 3.217935 2.512225 1.526222 2.538047 3.004125 27 C 3.598877 3.566864 2.532851 3.629333 3.682933 28 C 4.232840 4.701718 3.806331 4.779295 4.686424 29 C 4.541036 5.063387 4.350675 5.133843 5.128029 30 C 4.239545 4.382933 3.849012 4.427742 4.661054 31 C 3.582733 3.107834 2.563050 3.125054 3.626670 32 H 3.131149 4.459891 5.201375 6.633848 7.613422 33 H 1.080503 2.856354 3.533860 4.814181 5.835965 34 H 4.357528 2.650531 1.924607 2.493807 3.082594 35 H 4.878138 2.751528 2.166670 1.092228 2.154833 36 H 8.142987 5.731983 5.869758 4.953876 5.684591 37 H 8.572922 6.486243 6.781748 6.303531 7.067623 38 H 10.031694 8.262077 8.512153 8.264147 8.883645 39 H 8.590078 7.243191 6.917004 7.065320 7.216735 40 H 6.840571 5.127947 4.620604 4.608433 4.789501 41 H 3.899639 3.805988 2.724602 3.871230 3.833533 42 H 5.364643 6.107892 5.433514 6.185650 6.096200 43 H 4.897747 5.066030 4.698250 5.102189 5.374277 44 H 2.737971 1.090480 2.190019 2.810299 4.228792 45 H 3.309941 1.090374 2.180577 2.760250 4.196908 46 H 6.016407 4.218717 2.780142 2.168988 1.091969 47 H 6.795659 4.716253 3.511055 2.172042 1.092416 48 H 5.800361 4.242751 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735407 6.614060 5.702772 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717052 3.035006 2.503598 3.719811 1.400103 22 C 5.972993 4.411785 3.775535 2.453635 2.420829 23 C 6.316695 5.203015 4.267147 1.435633 2.792488 24 C 5.538190 4.939117 3.764696 2.454221 2.420797 25 C 4.155487 3.756472 2.486749 3.720701 1.399683 26 C 3.866613 6.243181 5.749879 10.263727 6.751848 27 C 4.882790 7.242290 6.557765 10.505679 7.368161 28 C 6.138540 8.535952 7.911786 11.842146 8.749798 29 C 6.585628 8.990990 8.552687 12.886077 9.541930 30 C 5.873683 8.212569 7.955527 12.698471 9.081169 31 C 4.527070 6.846634 6.598056 11.454777 7.748059 32 H 6.802805 8.005333 7.101893 8.873157 7.178156 33 H 5.698870 7.611659 7.191978 11.227947 8.045572 34 H 2.460202 4.202808 3.182934 7.075778 3.778209 35 H 2.119956 4.266538 4.328863 9.791095 5.699074 36 H 3.490068 1.079748 2.208444 6.611020 2.939617 37 H 4.822922 2.753721 2.729043 4.585019 2.160864 38 H 6.859964 5.077693 4.648960 2.674669 3.403797 39 H 6.179714 5.875572 4.633400 2.675694 3.403840 40 H 3.777650 4.022562 2.686044 4.594348 2.150580 41 H 4.905038 7.145911 6.287212 9.748823 6.910655 42 H 7.650945 10.058867 9.630634 13.905062 10.613969 43 H 6.516827 8.770549 8.654114 13.589166 9.854770 44 H 3.358763 5.097520 4.952793 9.790368 6.060773 45 H 2.576698 3.927788 3.506634 8.031634 4.421956 46 H 2.771950 4.807614 4.203919 8.591814 5.104248 47 H 2.697760 4.501676 4.416737 9.467362 5.611225 48 H 3.440290 5.716854 5.413119 10.250989 6.539242 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007731 9.045053 9.002078 7.908970 6.706090 27 C 8.682593 9.585821 9.343938 8.138458 7.062325 28 C 10.065806 10.969290 10.704893 9.479420 8.427516 29 C 10.820286 11.823439 11.686063 10.516186 9.382847 30 C 10.294253 11.397787 11.422890 10.347105 9.124374 31 C 8.937399 10.065224 10.150212 9.124859 7.869880 32 H 7.934024 8.366379 8.091697 7.344549 6.857605 33 H 9.044110 10.000939 10.060928 9.174055 8.127607 34 H 5.096714 5.982582 5.822331 4.712969 3.531780 35 H 6.793289 8.061559 8.386361 7.535071 6.162635 36 H 2.942408 4.261604 5.272022 5.280611 4.280610 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243839 9.032160 8.658306 7.400096 6.425755 42 H 11.898379 12.890437 12.725165 11.535706 10.424218 43 H 11.020692 12.176390 12.284977 11.255659 10.000231 44 H 6.998103 8.150593 8.471365 7.718923 6.494555 45 H 5.340391 6.428734 6.725355 6.024579 4.850974 46 H 6.463025 7.449950 7.320327 6.160275 4.928909 47 H 6.816728 7.973827 8.116454 7.143505 5.827423 48 H 7.844772 8.946907 8.939122 7.825570 6.543419 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384248 32 H 5.569020 5.504487 6.286938 7.056181 7.107681 33 H 3.042089 3.525280 3.900258 3.889593 3.446297 34 H 3.197065 3.608708 4.993198 5.876813 5.635319 35 H 2.757494 4.039227 4.997820 5.054434 4.098320 36 H 7.296723 8.317400 9.605974 10.030519 9.207548 37 H 8.305233 9.120684 10.489332 11.129283 10.478953 38 H 10.016305 10.601823 11.986101 12.810044 12.338674 39 H 8.136847 8.182094 9.470284 10.599988 10.572417 40 H 5.901601 6.143129 7.486736 8.491128 8.323710 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749629 3.988853 4.923831 4.982586 4.054672 45 H 3.461236 4.469558 5.690295 6.120794 5.429625 46 H 3.332304 3.678648 4.771956 5.477855 5.250106 47 H 4.010973 4.743623 5.668209 5.992049 5.428104 48 H 2.669216 3.205922 3.957831 4.273116 3.878587 31 32 33 34 35 31 C 0.000000 32 H 6.412131 0.000000 33 H 2.986755 4.162025 0.000000 34 H 4.435334 5.005934 4.923272 0.000000 35 H 2.822688 7.125950 4.725422 3.495774 0.000000 36 H 7.844056 8.817878 8.541746 5.242703 5.211693 37 H 9.100158 8.391418 9.217691 5.627001 6.805716 38 H 10.991588 9.111941 10.833805 7.003218 8.928574 39 H 9.426380 7.393543 9.452149 4.998794 8.072902 40 H 7.127049 6.506771 7.553145 2.756893 5.623714 41 H 3.366901 5.161821 4.103416 3.168200 4.521881 42 H 3.386795 7.816425 4.651704 6.930081 6.061912 43 H 2.135448 7.901032 3.968648 6.556968 4.570901 44 H 2.818302 5.160007 2.703244 3.631388 2.566304 45 H 4.112557 4.600466 3.799749 2.536933 3.068871 46 H 4.259888 7.383618 6.171622 2.653765 3.061275 47 H 4.434645 8.582880 6.759360 3.896681 2.513797 48 H 3.079042 7.835397 5.638519 3.748030 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.727045 2.458059 0.000000 39 H 6.291073 4.956791 4.302383 0.000000 40 H 4.746653 4.297492 4.956272 2.472722 0.000000 41 H 8.221644 8.793497 10.070466 7.341200 5.461842 42 H 11.094489 12.212372 13.881509 11.578850 9.512846 43 H 9.716353 11.121568 13.085431 11.533477 9.241230 44 H 5.987822 7.000924 8.947016 8.243635 6.076233 45 H 4.833521 5.444995 7.240934 6.599611 4.559981 46 H 5.818576 6.900630 8.477170 6.381466 4.041134 47 H 5.393723 7.007613 8.908082 7.554445 5.156253 48 H 6.714691 8.126296 9.937623 8.086882 5.700809 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471387 5.979407 4.534683 0.000000 45 H 4.538833 7.175898 6.085584 1.772361 0.000000 46 H 3.518027 6.438084 6.084761 4.762072 4.408656 47 H 4.912244 6.911917 6.008892 4.910537 4.851416 48 H 3.563480 5.174687 4.577233 4.425577 4.754902 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321112 0.0729817 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5293122074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4868581187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000022 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2579 463. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3140 1519. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000060 0.000001566 0.000000971 2 9 0.000000427 0.000001684 0.000001151 3 9 -0.000001149 -0.000000042 -0.000000485 4 8 -0.000000328 -0.000000188 -0.000000274 5 7 0.000001303 -0.000000340 0.000000303 6 7 0.000001404 -0.000000995 -0.000000087 7 7 0.000001899 -0.000001018 -0.000000006 8 7 -0.000000308 0.000000264 0.000000001 9 7 -0.000000161 -0.000002804 -0.000001790 10 6 0.000001622 -0.000001467 -0.000000239 11 6 0.000001454 -0.000000491 0.000000217 12 6 0.000000892 0.000000297 0.000000432 13 6 -0.000000161 0.000000550 0.000000220 14 6 -0.000000379 0.000001147 0.000000473 15 6 -0.000001406 0.000001267 0.000000277 16 6 -0.000000248 0.000000870 0.000000447 17 6 0.000000165 0.000000845 0.000000547 18 6 -0.000000109 0.000000160 0.000000179 19 6 -0.000000133 -0.000002626 -0.000001516 20 6 -0.000000108 -0.000000483 -0.000000300 21 6 0.000000297 -0.000000627 -0.000000340 22 6 0.000000247 -0.000001208 -0.000000604 23 6 -0.000000111 -0.000001741 -0.000001088 24 6 -0.000000549 -0.000001617 -0.000001261 25 6 -0.000000576 -0.000001010 -0.000000773 26 6 -0.000000227 0.000000520 0.000000263 27 6 -0.000000635 0.000000207 -0.000000132 28 6 -0.000000879 0.000000359 0.000000005 29 6 -0.000000551 0.000000905 0.000000323 30 6 -0.000000176 0.000001411 0.000000735 31 6 -0.000000141 0.000001263 0.000000796 32 1 0.000001879 -0.000002028 -0.000000559 33 1 0.000001479 0.000000139 0.000000534 34 1 -0.000000356 -0.000000330 -0.000000227 35 1 -0.000000172 0.000001587 0.000000874 36 1 0.000000307 0.000000990 0.000000675 37 1 0.000000689 -0.000000244 0.000000113 38 1 0.000000645 -0.000001346 -0.000000579 39 1 -0.000000869 -0.000002039 -0.000001519 40 1 -0.000000844 -0.000000913 -0.000000808 41 1 -0.000000843 -0.000000258 -0.000000462 42 1 -0.000000718 0.000001082 0.000000400 43 1 0.000000001 0.000001905 0.000001145 44 1 0.000001137 0.000000765 0.000000877 45 1 0.000001041 0.000000140 0.000000423 46 1 -0.000001634 0.000000745 -0.000000119 47 1 -0.000001645 0.000001701 0.000000446 48 1 -0.000001532 0.000001443 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002804 RMS 0.000000951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000301 RMS 0.000000056 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= -2.01D-10 DEPred=-1.03D-10 R= 1.94D+00 Trust test= 1.94D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00054 0.00271 0.00382 0.00642 Eigenvalues --- 0.00883 0.00965 0.01040 0.01327 0.01651 Eigenvalues --- 0.01794 0.01856 0.01940 0.02023 0.02064 Eigenvalues --- 0.02132 0.02139 0.02149 0.02159 0.02190 Eigenvalues --- 0.02220 0.02234 0.02239 0.02258 0.02264 Eigenvalues --- 0.02337 0.02380 0.02497 0.02583 0.02918 Eigenvalues --- 0.03066 0.03453 0.03672 0.04274 0.04604 Eigenvalues --- 0.04923 0.05154 0.05334 0.05544 0.05593 Eigenvalues --- 0.06151 0.06619 0.06752 0.07257 0.07625 Eigenvalues --- 0.07820 0.08873 0.09153 0.09352 0.10921 Eigenvalues --- 0.13511 0.13874 0.14830 0.14908 0.15237 Eigenvalues --- 0.15774 0.15907 0.15915 0.15974 0.15997 Eigenvalues --- 0.16030 0.16061 0.16296 0.16739 0.17990 Eigenvalues --- 0.19062 0.19397 0.20679 0.20857 0.21598 Eigenvalues --- 0.21967 0.22284 0.22832 0.23146 0.23581 Eigenvalues --- 0.23890 0.24452 0.24730 0.24864 0.25099 Eigenvalues --- 0.25565 0.25860 0.26135 0.27327 0.28400 Eigenvalues --- 0.28930 0.29449 0.30011 0.30780 0.31495 Eigenvalues --- 0.32619 0.33429 0.34273 0.34561 0.34710 Eigenvalues --- 0.34773 0.34877 0.35060 0.35376 0.35458 Eigenvalues --- 0.35515 0.35557 0.35613 0.35649 0.35823 Eigenvalues --- 0.35873 0.36038 0.36736 0.36871 0.37687 Eigenvalues --- 0.38806 0.40696 0.41243 0.42045 0.42513 Eigenvalues --- 0.43470 0.44420 0.45494 0.46096 0.46375 Eigenvalues --- 0.47125 0.47503 0.47845 0.48225 0.48353 Eigenvalues --- 0.49178 0.49615 0.51123 0.52016 0.53365 Eigenvalues --- 0.53617 0.54101 0.56020 0.58694 0.61803 Eigenvalues --- 0.65864 0.69737 1.27748 Eigenvalue 1 is 1.13D-10 Eigenvector: D14 D63 D15 D17 D65 1 0.28807 -0.21643 0.21406 0.20680 -0.20412 D67 D16 D43 D31 D32 1 -0.19380 0.19058 0.18457 -0.16709 -0.16615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-2.38629153D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.71191 0.12902 0.11995 0.16518 -0.12606 Iteration 1 RMS(Cart)= 0.00003235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 -0.00001 0.00000 3.27640 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24709 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93586 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95544 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64501 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86212 0.00000 0.00000 0.00000 0.00000 1.86213 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 -0.00001 1.85913 A18 1.93073 0.00000 0.00000 0.00001 0.00001 1.93074 A19 1.91786 0.00000 0.00000 -0.00001 -0.00001 1.91785 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91419 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92736 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89625 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023 A44 2.24674 0.00000 0.00000 0.00000 0.00000 2.24674 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20848 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07665 0.00000 0.00000 0.00000 0.00000 2.07665 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00000 0.00000 0.00000 2.09506 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09889 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08403 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14107 0.00000 0.00000 -0.00001 -0.00001 3.14106 A85 3.14240 0.00000 0.00000 -0.00001 -0.00001 3.14239 D1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00006 D2 3.12797 0.00000 0.00000 0.00000 0.00000 3.12797 D3 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D4 -3.11254 0.00000 0.00000 0.00000 0.00000 -3.11254 D5 1.25267 0.00000 0.00000 0.00001 0.00001 1.25267 D6 -0.86165 0.00000 0.00000 0.00001 0.00001 -0.86164 D7 -2.96207 0.00000 0.00000 0.00001 0.00001 -2.96206 D8 0.00543 0.00000 0.00000 0.00001 0.00001 0.00543 D9 3.08587 0.00000 0.00000 0.00000 0.00000 3.08586 D10 -0.00664 0.00000 0.00000 -0.00001 -0.00001 -0.00664 D11 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D12 -3.08046 0.00000 0.00000 0.00000 0.00000 -3.08045 D13 0.06780 0.00000 0.00000 0.00001 0.00001 0.06781 D14 -1.58915 0.00000 0.00000 0.00003 0.00002 -1.58913 D15 2.55223 0.00000 -0.00001 0.00002 0.00001 2.55224 D16 0.50800 0.00000 -0.00001 0.00002 0.00001 0.50801 D17 1.47796 0.00000 0.00000 0.00001 0.00001 1.47797 D18 -0.66385 0.00000 0.00000 0.00001 0.00000 -0.66385 D19 -2.70808 0.00000 0.00000 0.00000 0.00000 -2.70808 D20 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D21 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D22 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D23 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D24 0.00460 0.00000 0.00000 0.00001 0.00001 0.00460 D25 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D26 -0.00829 0.00000 0.00000 0.00000 0.00000 -0.00829 D27 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13613 D28 0.01499 0.00000 0.00000 0.00000 0.00000 0.01499 D29 -3.13674 0.00000 0.00000 0.00001 0.00001 -3.13673 D30 0.94593 0.00000 0.00000 -0.00002 -0.00002 0.94591 D31 3.06866 0.00000 0.00000 -0.00002 -0.00002 3.06864 D32 -1.09834 0.00000 0.00000 -0.00002 -0.00002 -1.09836 D33 3.07129 0.00000 0.00000 -0.00001 -0.00001 3.07128 D34 -1.08916 0.00000 0.00000 -0.00002 -0.00002 -1.08918 D35 1.02702 0.00000 0.00000 -0.00002 -0.00001 1.02701 D36 -1.11661 0.00000 0.00000 -0.00001 -0.00001 -1.11662 D37 1.00612 0.00000 0.00000 -0.00001 -0.00001 1.00611 D38 3.12230 0.00000 0.00000 -0.00001 -0.00001 3.12229 D39 -1.03930 0.00000 0.00000 0.00001 0.00001 -1.03929 D40 1.09244 0.00000 0.00000 0.00001 0.00001 1.09245 D41 -3.12774 0.00000 0.00000 0.00001 0.00001 -3.12773 D42 3.13028 0.00000 0.00000 0.00001 0.00001 3.13029 D43 -1.02116 0.00000 0.00000 0.00002 0.00002 -1.02115 D44 1.04184 0.00000 0.00000 0.00002 0.00002 1.04186 D45 1.02587 0.00000 0.00000 0.00001 0.00001 1.02589 D46 -3.12557 0.00000 0.00000 0.00001 0.00001 -3.12556 D47 -1.06257 0.00000 0.00000 0.00001 0.00001 -1.06255 D48 -0.03019 0.00000 0.00000 -0.00001 -0.00001 -0.03020 D49 -3.13905 0.00000 0.00000 -0.00001 -0.00001 -3.13906 D50 2.04237 0.00000 0.00000 -0.00001 -0.00001 2.04236 D51 -1.06649 0.00000 0.00000 -0.00001 -0.00001 -1.06650 D52 -2.13190 0.00000 0.00000 -0.00001 -0.00001 -2.13191 D53 1.04243 0.00000 0.00000 -0.00001 -0.00001 1.04242 D54 1.00572 0.00000 0.00000 0.00000 0.00000 1.00572 D55 3.10258 0.00000 0.00000 0.00000 0.00000 3.10258 D56 -1.08943 0.00000 0.00000 0.00000 0.00000 -1.08943 D57 -1.13281 0.00000 0.00000 -0.00001 -0.00001 -1.13281 D58 0.96405 0.00000 0.00000 0.00000 0.00000 0.96405 D59 3.05523 0.00000 0.00000 -0.00001 -0.00001 3.05522 D60 3.08364 0.00000 0.00000 -0.00001 -0.00001 3.08364 D61 -1.10268 0.00000 0.00000 0.00000 0.00000 -1.10269 D62 0.98849 0.00000 0.00000 -0.00001 -0.00001 0.98848 D63 2.36884 0.00000 0.00000 -0.00001 -0.00001 2.36883 D64 -0.78776 0.00000 0.00000 0.00000 0.00000 -0.78777 D65 -1.76582 0.00000 0.00000 0.00000 -0.00001 -1.76582 D66 1.36077 0.00000 0.00000 0.00000 0.00000 1.36076 D67 0.30883 0.00000 0.00000 0.00000 -0.00001 0.30882 D68 -2.84777 0.00000 0.00000 0.00000 0.00000 -2.84777 D69 -0.01464 0.00000 0.00000 -0.00001 -0.00001 -0.01464 D70 3.13796 0.00000 0.00000 -0.00001 -0.00001 3.13795 D71 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02662 0.00000 0.00000 0.00000 0.00000 -0.02662 D73 2.83222 0.00000 0.00000 0.00000 0.00000 2.83222 D74 -0.30745 0.00000 0.00000 0.00000 0.00000 -0.30745 D75 -0.32088 0.00000 0.00000 0.00000 0.00000 -0.32088 D76 2.82263 0.00000 0.00000 0.00000 0.00000 2.82264 D77 3.13188 0.00000 0.00000 0.00000 0.00000 3.13189 D78 -0.02870 0.00000 0.00000 0.00000 0.00000 -0.02869 D79 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01161 D80 3.11099 0.00000 0.00000 0.00000 0.00000 3.11099 D81 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D82 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D83 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D84 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01623 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10909 D102 0.02650 0.00000 0.00000 0.00000 0.00000 0.02650 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00152 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00001 0.00001 -0.02296 D106 3.10791 0.00000 0.00000 -0.00001 0.00000 3.10791 D107 -3.13279 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 -0.00001 -0.00001 3.13192 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 -0.00001 -0.00001 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.345169D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992414 7.926255 6.674464 2 9 0 -2.012842 10.810187 2.836196 3 9 0 2.405665 9.478168 -0.005498 4 8 0 1.073164 8.394342 4.464395 5 7 0 1.118399 11.165177 5.087076 6 7 0 2.145400 10.901925 5.926420 7 7 0 2.710427 12.537538 4.470335 8 7 0 -0.510272 7.358250 6.485299 9 7 0 3.788272 4.284608 11.982229 10 6 0 3.071140 11.749403 5.517637 11 6 0 1.475808 12.135505 4.227572 12 6 0 -0.105445 10.395121 5.143029 13 6 0 -0.065143 9.168709 4.190177 14 6 0 -1.364585 8.317161 4.369803 15 6 0 -1.370792 7.101464 3.431831 16 6 0 -1.497892 7.857750 5.798242 17 6 0 -2.208668 7.236056 8.038972 18 6 0 -0.890094 7.008173 7.764551 19 6 0 2.997583 4.747275 11.271100 20 6 0 0.110574 6.431336 8.681484 21 6 0 -0.107804 6.401594 10.064131 22 6 0 0.833100 5.847219 10.916920 23 6 0 2.017929 5.319351 10.391301 24 6 0 2.251960 5.351889 9.012410 25 6 0 1.301723 5.905077 8.168333 26 6 0 0.058975 9.653604 2.748364 27 6 0 1.184413 9.329564 1.992892 28 6 0 1.307902 9.805496 0.697699 29 6 0 0.345532 10.605395 0.104146 30 6 0 -0.782908 10.935024 0.846550 31 6 0 -0.904636 10.458178 2.140359 32 1 0 4.038803 11.805380 5.995668 33 1 0 0.814043 12.512979 3.461370 34 1 0 0.913103 7.954390 5.318260 35 1 0 -2.220330 8.953353 4.133325 36 1 0 -2.757001 7.022371 8.944248 37 1 0 -1.011025 6.829474 10.485045 38 1 0 0.658652 5.829585 11.986531 39 1 0 3.171173 4.943557 8.608267 40 1 0 1.476995 5.926918 7.099256 41 1 0 1.959535 8.711358 2.425252 42 1 0 0.477127 10.960421 -0.910684 43 1 0 -1.567759 11.557584 0.433983 44 1 0 -0.945197 11.045639 4.896470 45 1 0 -0.213811 10.059697 6.174854 46 1 0 -0.489606 6.482493 3.612891 47 1 0 -2.265642 6.497490 3.598664 48 1 0 -1.362895 7.423528 2.388139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899890 0.000000 3 F 8.727518 5.419659 0.000000 4 O 4.651068 4.243909 4.788547 0.000000 5 N 5.468930 3.872616 5.517007 2.840300 0.000000 6 N 5.984255 5.181590 6.105938 3.094379 1.352231 7 N 7.657970 5.288045 5.430074 4.454967 2.190501 8 N 2.553319 5.243047 7.424769 2.768539 4.370388 9 N 9.349421 12.644605 13.137362 8.987746 10.100178 10 C 7.260949 5.824012 6.008859 4.044460 2.083242 11 C 6.608333 3.982848 5.083794 3.770213 1.344628 12 C 4.095751 3.021907 5.801190 2.419251 1.447036 13 C 4.035379 2.884657 4.878970 1.403774 2.488189 14 C 2.848525 2.997893 5.891178 2.440804 3.845893 15 C 3.718145 3.810727 5.632547 2.951379 5.044767 16 C 1.733798 4.213760 7.179618 2.945744 4.276659 17 C 1.718289 6.315191 9.541102 4.988953 5.934733 18 C 2.539864 6.324915 8.794121 4.082508 5.337002 19 C 8.192377 11.533034 12.243096 7.958375 9.108400 20 C 3.986407 7.605960 9.487586 4.750139 6.028659 21 C 4.704828 8.678013 10.824984 6.059933 6.997598 22 C 6.079093 9.900936 11.617055 6.941221 7.896148 23 C 6.761239 10.172315 11.204442 6.743617 7.944661 24 C 6.292599 9.280473 9.918290 5.597368 7.105457 25 C 4.975581 7.967316 8.988725 4.468539 6.098885 26 C 5.263931 2.374411 3.622359 2.357770 2.979397 27 C 6.429018 3.622961 2.346721 2.644871 3.598307 28 C 7.599078 4.075526 1.344140 4.029200 4.599051 29 C 7.841476 3.614964 2.350916 4.942668 5.073487 30 C 6.920924 2.342437 3.607688 4.794670 4.652956 31 C 5.597103 1.355072 4.064876 3.684054 3.643579 32 H 8.058932 6.898919 6.640562 4.772316 3.124765 33 H 6.771345 3.358812 4.874681 4.246924 2.133570 34 H 4.134385 4.783030 5.735159 0.973788 3.225639 35 H 2.847530 2.274518 6.229376 3.356963 4.116907 36 H 2.454455 7.225623 10.619888 6.051575 6.859982 37 H 4.432760 8.680703 11.346403 6.560555 7.243676 38 H 6.778227 10.755088 12.655946 7.958162 8.733979 39 H 7.115187 9.726673 9.764510 5.786298 7.437824 40 H 4.914611 7.361994 7.996958 3.632321 5.622883 41 H 6.572213 4.511512 2.587581 2.245942 3.716725 42 H 8.875716 4.501291 2.595321 5.985941 6.035419 43 H 7.359333 2.554863 4.506130 5.764094 5.387087 44 H 4.133148 2.332388 6.141216 3.360036 2.075825 45 H 3.538618 3.866055 6.737699 2.712081 2.044537 46 H 4.209718 4.653219 5.518098 2.611987 5.165892 47 H 3.468445 4.386869 6.610260 3.936389 5.954361 48 H 4.613095 3.477448 4.914579 3.344801 5.238418 6 7 8 9 10 6 N 0.000000 7 N 2.261563 0.000000 8 N 4.463471 6.423239 0.000000 9 N 9.119252 11.211653 7.625025 0.000000 10 C 1.319968 1.359453 5.748487 9.900929 0.000000 11 C 2.203668 1.320927 5.644822 11.274697 2.087684 12 C 2.436566 3.601611 3.344871 9.963637 3.473486 13 C 3.302284 4.373932 2.956939 9.970925 4.272985 14 C 4.628613 5.867488 2.474810 10.038051 5.724811 15 C 5.747180 6.876462 3.182781 10.375930 6.759044 16 C 4.749422 6.432239 1.302667 8.885526 6.008307 17 C 6.071193 8.064637 2.305077 7.760387 7.389438 18 C 5.268230 7.374922 1.379603 6.862488 6.574135 19 C 8.195825 10.345098 6.482757 1.159722 9.062976 20 C 5.631791 7.859944 2.463300 5.387841 6.859790 21 C 6.515410 8.768283 3.726287 4.831163 7.705541 22 C 7.223384 9.478564 4.871050 3.508516 8.306435 23 C 7.149584 9.361603 5.079937 2.595354 8.136794 24 C 6.351188 8.513177 4.247552 3.509868 7.335712 25 C 5.541341 7.723287 2.868386 4.832665 6.656813 26 C 4.001439 4.279305 4.422372 11.313622 4.597215 27 C 4.343784 4.330997 5.190352 11.489932 4.673241 28 C 5.407687 4.864556 6.541489 12.805197 5.488130 29 C 6.101338 5.328180 7.210788 13.888616 6.167947 30 C 5.863545 5.282353 6.683048 13.752348 6.110315 31 C 4.881996 4.777154 5.351970 12.529915 5.374017 32 H 2.099048 2.151112 6.380501 9.615804 1.080750 33 H 3.231791 2.148228 6.121208 12.212992 3.147343 34 H 3.252134 4.995457 1.934777 8.132797 4.370239 35 H 5.106047 6.105106 3.316690 10.931870 6.142790 36 H 6.942029 8.962463 3.347692 7.717855 8.249468 37 H 6.879603 9.088891 4.065505 5.634817 8.095981 38 H 8.041393 10.281032 5.828100 3.490200 9.094555 39 H 6.614127 8.660446 4.887819 3.492656 7.475396 40 H 5.154901 7.220310 2.524853 5.646470 6.240524 41 H 4.134163 4.402937 4.941136 10.690005 4.475290 42 H 7.037936 6.035750 8.285599 14.891520 6.976726 43 H 6.662154 5.962828 7.441176 14.661011 6.884745 44 H 3.260865 3.971265 4.038610 10.877741 4.124572 45 H 2.517329 4.194788 2.735340 9.115588 3.752058 46 H 5.641547 6.902100 3.003016 9.652811 6.636815 47 H 6.653930 7.874214 3.486386 10.575013 7.729572 48 H 6.076743 6.861529 4.185444 11.332868 6.940289 11 12 13 14 15 11 C 0.000000 12 C 2.523363 0.000000 13 C 3.343323 1.553588 0.000000 14 C 4.761073 2.549751 1.563953 0.000000 15 C 5.837629 3.921412 2.559943 1.535496 0.000000 16 C 5.441423 2.967569 2.521360 1.506409 2.487573 17 C 7.218500 4.773859 4.810724 3.917150 4.684645 18 C 6.663125 4.354247 4.257300 3.669183 4.360301 19 C 10.320515 8.892705 8.892067 8.910696 9.277879 20 C 7.364696 5.317793 5.262692 4.931838 5.495668 21 C 8.333726 6.337627 6.493234 6.137937 6.787662 22 C 9.203423 7.409595 7.555674 7.334520 7.902963 23 C 9.205726 7.603717 7.590170 7.529057 7.943146 24 C 8.337537 6.779650 6.571987 6.589844 6.879549 25 C 7.374153 5.594021 5.324034 5.230313 5.568494 26 C 3.217966 2.512230 1.526222 2.538044 3.004127 27 C 3.598890 3.566863 2.532850 3.629333 3.682941 28 C 4.232863 4.701719 3.806331 4.779297 4.686435 29 C 4.541079 5.063391 4.350674 5.133843 5.128039 30 C 4.239607 4.382942 3.849012 4.427738 4.661059 31 C 3.582792 3.107846 2.563052 3.125049 3.626670 32 H 3.131148 4.459890 5.201366 6.633831 7.613397 33 H 1.080502 2.856354 3.533874 4.814204 5.835998 34 H 4.357517 2.650531 1.924606 2.493800 3.082576 35 H 4.878157 2.751533 2.166665 1.092227 2.154832 36 H 8.142964 5.731969 5.869758 4.953873 5.684591 37 H 8.572880 6.486220 6.781746 6.303523 7.067619 38 H 10.031641 8.262051 8.512154 8.264144 8.883648 39 H 8.590045 7.243180 6.917021 7.065330 7.216751 40 H 6.840550 5.127941 4.620621 4.608443 4.789514 41 H 3.899632 3.805983 2.724602 3.871233 3.833541 42 H 5.364686 6.107896 5.433514 6.185650 6.096212 43 H 4.897817 5.066043 4.698252 5.102185 5.374281 44 H 2.737974 1.090481 2.190025 2.810312 4.228808 45 H 3.309939 1.090374 2.180574 2.760239 4.196894 46 H 6.016414 4.218715 2.780141 2.168989 1.091969 47 H 6.795674 4.716252 3.511053 2.172041 1.092417 48 H 5.800386 4.242754 2.824386 2.173838 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735407 6.614056 5.702770 0.000000 20 C 3.596513 2.537573 1.474736 4.228120 0.000000 21 C 4.717049 3.035000 2.503595 3.719809 1.400102 22 C 5.972991 4.411780 3.775532 2.453632 2.420828 23 C 6.316696 5.203011 4.267146 1.435632 2.792488 24 C 5.538195 4.939116 3.764696 2.454220 2.420796 25 C 4.155491 3.756471 2.486749 3.720701 1.399681 26 C 3.866611 6.243178 5.749884 10.263747 6.751858 27 C 4.882795 7.242297 6.557780 10.505718 7.368183 28 C 6.138545 8.535958 7.911801 11.842189 8.749822 29 C 6.585627 8.990987 8.552693 12.886109 9.541944 30 C 5.873676 8.212557 7.955525 12.698488 9.081173 31 C 4.527062 6.846620 6.598051 11.454788 7.748060 32 H 6.802775 8.005292 7.101842 8.873058 7.178087 33 H 5.698874 7.611645 7.191963 11.227907 8.045548 34 H 2.460207 4.202824 3.182952 7.075800 3.778230 35 H 2.119955 4.266535 4.328862 9.791095 5.699073 36 H 3.490068 1.079748 2.208446 6.611017 2.939618 37 H 4.822916 2.753712 2.729038 4.585016 2.160863 38 H 6.859960 5.077687 4.648957 2.674666 3.403796 39 H 6.179719 5.875571 4.633399 2.675694 3.403838 40 H 3.777657 4.022563 2.686045 4.594348 2.150579 41 H 4.905049 7.145928 6.287236 9.748873 6.910687 42 H 7.650944 10.058863 9.630641 13.905098 10.613984 43 H 6.516819 8.770532 8.654108 13.589178 9.854770 44 H 3.358765 5.097509 4.952782 9.790343 6.060757 45 H 2.576679 3.927766 3.506607 8.031601 4.421926 46 H 2.771954 4.807621 4.203927 8.591835 5.104260 47 H 2.697756 4.501673 4.416734 9.467369 5.611224 48 H 3.440287 5.716851 5.413119 10.251004 6.539247 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407702 1.399551 0.000000 24 C 2.788635 2.426041 1.398989 0.000000 25 C 2.413989 2.788850 2.407823 1.386158 0.000000 26 C 8.007736 9.045062 9.002096 7.908995 6.706112 27 C 8.682611 9.585845 9.343973 8.138500 7.062361 28 C 10.065825 10.969315 10.704931 9.479466 8.427555 29 C 10.820294 11.823453 11.686090 10.516223 9.382877 30 C 10.294249 11.397789 11.422904 10.347129 9.124393 31 C 8.937393 10.065222 10.150220 9.124877 7.869893 32 H 7.933955 8.366298 8.091606 7.344459 6.857525 33 H 9.044075 10.000897 10.060893 9.174031 8.127588 34 H 5.096736 5.982605 5.822354 4.712992 3.531802 35 H 6.793283 8.061554 8.386362 7.535077 6.162639 36 H 2.942405 4.261601 5.272020 5.280611 4.280611 37 H 1.084462 2.133574 3.385827 3.872852 3.401538 38 H 2.147154 1.083887 2.157020 3.407671 3.872709 39 H 3.872609 3.407796 2.156479 1.083983 2.147768 40 H 3.395201 3.872404 3.391063 2.142753 1.083570 41 H 8.243869 9.032196 8.658351 7.400148 6.425800 42 H 11.898387 12.890452 12.725195 11.535747 10.424251 43 H 11.020683 12.176385 12.284986 11.255679 10.000246 44 H 6.998079 8.150566 8.471343 7.718909 6.494544 45 H 5.340360 6.428701 6.725323 6.024551 4.850945 46 H 6.463034 7.449964 7.320346 6.160296 4.928926 47 H 6.816724 7.973827 8.116459 7.143513 5.827428 48 H 7.844773 8.946912 8.939134 7.825588 6.543433 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824873 2.428750 1.385026 0.000000 30 C 2.442888 2.786028 2.381066 1.390394 0.000000 31 C 1.394832 2.379001 2.720769 2.393899 1.384247 32 H 5.569036 5.504492 6.286957 7.056220 7.107731 33 H 3.042126 3.525299 3.900286 3.889644 3.446372 34 H 3.197066 3.608710 4.993200 5.876814 5.635319 35 H 2.757481 4.039216 4.997809 5.054421 4.098304 36 H 7.296718 8.317406 9.605978 10.030512 9.207530 37 H 8.305230 9.120694 10.489341 11.129280 10.478939 38 H 10.016310 10.601844 11.986122 12.810053 12.338670 39 H 8.136878 8.182143 9.470339 10.600034 10.572449 40 H 5.901629 6.143171 7.486781 8.491166 8.323738 41 H 2.145776 1.081632 2.146207 3.402927 3.867555 42 H 3.907845 3.404512 2.147309 1.083163 2.162453 43 H 3.409951 3.868943 3.377689 2.162439 1.083413 44 H 2.749633 3.988850 4.923828 4.982586 4.054679 45 H 3.461236 4.469556 5.690294 6.120795 5.429630 46 H 3.332311 3.678662 4.771974 5.477871 5.250115 47 H 4.010974 4.743630 5.668221 5.992059 5.428106 48 H 2.669216 3.205928 3.957843 4.273128 3.878593 31 32 33 34 35 31 C 0.000000 32 H 6.412173 0.000000 33 H 2.986827 4.162024 0.000000 34 H 4.435334 5.005897 4.923270 0.000000 35 H 2.822670 7.125948 4.725450 3.495769 0.000000 36 H 7.844039 8.817838 8.541726 5.242721 5.211688 37 H 9.100143 8.391359 9.217652 5.627022 6.805705 38 H 10.991581 9.111860 10.833756 7.003241 8.928566 39 H 9.426405 7.393448 9.452130 4.998814 8.072910 40 H 7.127071 6.506695 7.553139 2.756911 5.623723 41 H 3.366901 5.161802 4.103414 3.168204 4.521874 42 H 3.386795 7.816469 4.651752 6.930082 6.061900 43 H 2.135449 7.901094 3.968731 6.556969 4.570886 44 H 2.818316 5.160010 2.703243 3.631392 2.566323 45 H 4.112563 4.600461 3.799746 2.536929 3.068868 46 H 4.259892 7.383580 6.171647 2.653744 3.061275 47 H 4.434641 8.582852 6.759394 3.896664 2.513797 48 H 3.079042 7.835383 5.638563 3.748012 2.474113 36 37 38 39 40 36 H 0.000000 37 H 2.336600 0.000000 38 H 4.727040 2.458060 0.000000 39 H 6.291073 4.956789 4.302380 0.000000 40 H 4.746655 4.297490 4.956271 2.472722 0.000000 41 H 8.221661 8.793519 10.070500 7.341258 5.461892 42 H 11.094481 12.212369 13.881519 11.578902 9.512887 43 H 9.716330 11.121548 13.085421 11.533506 9.241254 44 H 5.987807 7.000896 8.946984 8.243625 6.076231 45 H 4.833500 5.444965 7.240900 6.599584 4.559957 46 H 5.818584 6.900635 8.477183 6.381489 4.041153 47 H 5.393719 7.007604 8.908081 7.554455 5.156261 48 H 6.714687 8.126290 9.937627 8.086904 5.700827 41 42 43 44 45 41 H 0.000000 42 H 4.287690 0.000000 43 H 4.950551 2.519185 0.000000 44 H 4.471382 5.979407 4.534695 0.000000 45 H 4.538828 7.175900 6.085592 1.772363 0.000000 46 H 3.518042 6.438101 6.084770 4.762084 4.408640 47 H 4.912253 6.911929 6.008893 4.910553 4.851400 48 H 3.563485 5.174701 4.577239 4.425594 4.754891 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321123 0.0729818 0.0655296 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5294222725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4869682654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000016 -0.000001 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3162 1762. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2800 2681. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000001389 0.000001607 0.000000643 2 9 0.000000316 0.000001313 0.000001216 3 9 -0.000000933 -0.000000196 -0.000000761 4 8 0.000000360 -0.000001018 -0.000000684 5 7 -0.000000418 -0.000001280 -0.000001689 6 7 0.000002180 0.000000199 0.000000690 7 7 0.000002009 -0.000001785 0.000000014 8 7 -0.000001561 0.000000858 -0.000000473 9 7 -0.000000324 -0.000003278 -0.000002458 10 6 0.000002306 -0.000001588 0.000000105 11 6 0.000000656 -0.000000221 0.000000418 12 6 0.000001748 -0.000000020 0.000000504 13 6 -0.000000568 0.000001353 0.000000879 14 6 -0.000000819 0.000001375 0.000000383 15 6 -0.000001959 0.000001093 -0.000000009 16 6 0.000001542 0.000000282 0.000001625 17 6 0.000000145 0.000001249 0.000000731 18 6 0.000000229 0.000000062 -0.000000758 19 6 0.000000284 -0.000002142 -0.000000472 20 6 -0.000000639 -0.000000361 -0.000000242 21 6 0.000000226 -0.000000480 0.000000704 22 6 -0.000000524 -0.000001094 -0.000000283 23 6 0.000000144 -0.000002124 -0.000000973 24 6 -0.000000907 -0.000001125 -0.000002362 25 6 0.000000782 -0.000001815 -0.000001360 26 6 0.000000555 0.000000668 0.000000309 27 6 -0.000000514 0.000000114 -0.000000371 28 6 -0.000001139 0.000000345 0.000000716 29 6 -0.000000839 0.000000703 -0.000000166 30 6 0.000000082 0.000001396 0.000000505 31 6 0.000000396 0.000002445 0.000001439 32 1 0.000001776 -0.000001997 -0.000000558 33 1 0.000001443 0.000000100 0.000000423 34 1 -0.000000260 -0.000000008 0.000000068 35 1 -0.000000612 0.000001430 0.000001006 36 1 0.000000613 0.000000916 0.000000731 37 1 0.000000778 -0.000000153 0.000000240 38 1 0.000000531 -0.000001388 -0.000000471 39 1 -0.000000609 -0.000002212 -0.000001673 40 1 -0.000000820 -0.000000826 -0.000000559 41 1 -0.000000921 -0.000000278 -0.000000303 42 1 -0.000000658 0.000001043 0.000000425 43 1 -0.000000165 0.000002022 0.000001306 44 1 0.000001353 0.000000528 0.000000732 45 1 0.000000556 0.000000475 0.000000510 46 1 -0.000001584 0.000000838 -0.000000077 47 1 -0.000001414 0.000001829 0.000000302 48 1 -0.000001434 0.000001146 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 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 0.000001576 RMS 0.000000426 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= 1.08D-10 DEPred=-9.35D-12 R=-1.15D+01 Trust test=-1.15D+01 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00000 0.00109 0.00230 0.00307 0.00526 Eigenvalues --- 0.00607 0.00811 0.00944 0.01184 0.01621 Eigenvalues --- 0.01838 0.01872 0.02014 0.02031 0.02095 Eigenvalues --- 0.02129 0.02131 0.02159 0.02182 0.02187 Eigenvalues --- 0.02216 0.02234 0.02242 0.02261 0.02273 Eigenvalues --- 0.02320 0.02427 0.02479 0.02535 0.02665 Eigenvalues --- 0.03064 0.03169 0.03965 0.04499 0.04731 Eigenvalues --- 0.05103 0.05314 0.05553 0.05616 0.05659 Eigenvalues --- 0.05951 0.06119 0.06146 0.06790 0.07332 Eigenvalues --- 0.07639 0.08444 0.08851 0.09490 0.11212 Eigenvalues --- 0.13017 0.13459 0.14686 0.14953 0.15311 Eigenvalues --- 0.15837 0.15875 0.15912 0.15993 0.16006 Eigenvalues --- 0.16041 0.16049 0.16384 0.16793 0.17656 Eigenvalues --- 0.18693 0.19741 0.20448 0.20938 0.21603 Eigenvalues --- 0.21998 0.22477 0.22749 0.23040 0.23324 Eigenvalues --- 0.23718 0.24484 0.24582 0.24725 0.25046 Eigenvalues --- 0.25161 0.25439 0.25744 0.26800 0.27017 Eigenvalues --- 0.28752 0.29334 0.29613 0.30379 0.30722 Eigenvalues --- 0.31438 0.31950 0.32528 0.34387 0.34596 Eigenvalues --- 0.34668 0.34837 0.34889 0.35279 0.35367 Eigenvalues --- 0.35443 0.35495 0.35586 0.35605 0.35623 Eigenvalues --- 0.35700 0.35834 0.35954 0.36719 0.37255 Eigenvalues --- 0.38516 0.38774 0.40900 0.41543 0.41983 Eigenvalues --- 0.42763 0.43572 0.45578 0.45886 0.46129 Eigenvalues --- 0.46445 0.47218 0.47560 0.47823 0.48042 Eigenvalues --- 0.49090 0.49318 0.50195 0.51069 0.52590 Eigenvalues --- 0.53326 0.53769 0.55935 0.58938 0.61226 Eigenvalues --- 0.65081 0.67385 1.28384 Eigenvalue 1 is 8.42D-10 Eigenvector: D6 D15 D5 D7 D16 1 0.32429 -0.28318 0.27905 0.26444 -0.26366 D14 D18 D106 D19 D17 1 -0.25320 -0.18835 -0.18036 -0.16884 -0.15837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-9.76209468D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02517 0.44413 0.10707 0.09089 0.33274 Iteration 1 RMS(Cart)= 0.00003331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27640 0.00000 0.00001 0.00000 0.00000 3.27641 R2 3.24709 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93586 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00000 0.00000 0.00000 2.95544 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64501 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86213 0.00000 0.00000 0.00000 0.00000 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93074 0.00000 -0.00001 0.00000 -0.00001 1.93073 A19 1.91785 0.00000 0.00001 0.00000 0.00001 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91419 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92736 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89625 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 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Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.548897D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992428 7.926258 6.674482 2 9 0 -2.012824 10.810191 2.836181 3 9 0 2.405700 9.478124 -0.005463 4 8 0 1.073155 8.394346 4.464426 5 7 0 1.118380 11.165201 5.087058 6 7 0 2.145377 10.901989 5.926420 7 7 0 2.710398 12.537560 4.470288 8 7 0 -0.510284 7.358261 6.485311 9 7 0 3.788297 4.284560 11.982176 10 6 0 3.071112 11.749463 5.517618 11 6 0 1.475784 12.135508 4.227529 12 6 0 -0.105457 10.395137 5.143028 13 6 0 -0.065149 9.168714 4.190193 14 6 0 -1.364598 8.317174 4.369818 15 6 0 -1.370812 7.101476 3.431846 16 6 0 -1.497904 7.857761 5.798258 17 6 0 -2.208674 7.236056 8.038987 18 6 0 -0.890101 7.008176 7.764561 19 6 0 2.997599 4.747241 11.271066 20 6 0 0.110571 6.431332 8.681487 21 6 0 -0.107797 6.401580 10.064136 22 6 0 0.833111 5.847194 10.916913 23 6 0 2.017937 5.319328 10.391280 24 6 0 2.251958 5.351877 9.012386 25 6 0 1.301716 5.905074 8.168322 26 6 0 0.058988 9.653597 2.748377 27 6 0 1.184430 9.329543 1.992917 28 6 0 1.307934 9.805466 0.697723 29 6 0 0.345576 10.605368 0.104155 30 6 0 -0.782868 10.935013 0.846547 31 6 0 -0.904611 10.458177 2.140359 32 1 0 4.038770 11.805467 5.995656 33 1 0 0.814022 12.512951 3.461309 34 1 0 0.913088 7.954405 5.318297 35 1 0 -2.220340 8.953370 4.133342 36 1 0 -2.757002 7.022364 8.944265 37 1 0 -1.011012 6.829461 10.485060 38 1 0 0.658672 5.829552 11.986525 39 1 0 3.171168 4.943547 8.608234 40 1 0 1.476980 5.926924 7.099243 41 1 0 1.959543 8.711335 2.425290 42 1 0 0.477184 10.960386 -0.910676 43 1 0 -1.567711 11.557577 0.433972 44 1 0 -0.945213 11.045643 4.896456 45 1 0 -0.213825 10.059734 6.174859 46 1 0 -0.489630 6.482500 3.612911 47 1 0 -2.265666 6.497509 3.598676 48 1 0 -1.362908 7.423536 2.388152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899923 0.000000 3 F 8.727528 5.419659 0.000000 4 O 4.651066 4.243907 4.788545 0.000000 5 N 5.468950 3.872585 5.516991 2.840308 0.000000 6 N 5.984280 5.181567 6.105932 3.094408 1.352232 7 N 7.657989 5.287999 5.430041 4.454977 2.190501 8 N 2.553320 5.243052 7.424752 2.768525 4.370406 9 N 9.349428 12.644607 13.137282 8.987709 10.100214 10 C 7.260974 5.823979 6.008842 4.044484 2.083243 11 C 6.608350 3.982800 5.083764 3.770214 1.344628 12 C 4.095768 3.021897 5.801188 2.419254 1.447034 13 C 4.035387 2.884654 4.878972 1.403776 2.488185 14 C 2.848530 2.997894 5.891183 2.440808 3.845890 15 C 3.718144 3.810717 5.632548 2.951391 5.044766 16 C 1.733800 4.213773 7.179615 2.945738 4.276670 17 C 1.718290 6.315219 9.541096 4.988941 5.934758 18 C 2.539867 6.324931 8.794102 4.082491 5.337028 19 C 8.192384 11.533038 12.243027 7.958342 9.108437 20 C 3.986411 7.605972 9.487553 4.750115 6.028691 21 C 4.704837 8.678036 10.824953 6.059910 6.997635 22 C 6.079101 9.900955 11.617013 6.941196 7.896188 23 C 6.761244 10.172322 11.204384 6.743586 7.944696 24 C 6.292600 9.280466 9.918224 5.597333 7.105485 25 C 4.975581 7.967312 8.988673 4.468508 6.098912 26 C 5.263947 2.374410 3.622359 2.357768 2.979377 27 C 6.429028 3.622961 2.346722 2.644869 3.598292 28 C 7.599091 4.075525 1.344141 4.029197 4.599029 29 C 7.841498 3.614964 2.350916 4.942666 5.073457 30 C 6.920953 2.342438 3.607688 4.794669 4.652920 31 C 5.597130 1.355072 4.064876 3.684053 3.643544 32 H 8.058958 6.898887 6.640548 4.772345 3.124767 33 H 6.771359 3.358755 4.874641 4.246916 2.133571 34 H 4.134378 4.783029 5.735158 0.973789 3.225651 35 H 2.847538 2.274527 6.229392 3.356968 4.116895 36 H 2.454458 7.225657 10.619882 6.051562 6.860009 37 H 4.432773 8.680736 11.346384 6.560538 7.243713 38 H 6.778238 10.755113 12.655907 7.958137 8.734021 39 H 7.115186 9.726658 9.764431 5.786262 7.437849 40 H 4.914607 7.361979 7.996900 3.632288 5.622902 41 H 6.572214 4.511510 2.587583 2.245939 3.716721 42 H 8.875740 4.501293 2.595320 5.985939 6.035387 43 H 7.359366 2.554863 4.506132 5.764093 5.387046 44 H 4.133163 2.332372 6.141217 3.360035 2.075823 45 H 3.538641 3.866051 6.737697 2.712087 2.044538 46 H 4.209709 4.653207 5.518091 2.611998 5.165897 47 H 3.468441 4.386862 6.610261 3.936400 5.954360 48 H 4.613099 3.477435 4.914584 3.344815 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463508 6.423259 0.000000 9 N 9.119305 11.211705 7.625022 0.000000 10 C 1.319968 1.359453 5.748520 9.900992 0.000000 11 C 2.203668 1.320927 5.644833 11.274735 2.087685 12 C 2.436567 3.601610 3.344880 9.963655 3.473486 13 C 3.302295 4.373927 2.956933 9.970908 4.272991 14 C 4.628629 5.867481 2.474809 10.038043 5.724820 15 C 5.747207 6.876456 3.182781 10.375913 6.759061 16 C 4.749447 6.432249 1.302665 8.885524 6.008328 17 C 6.071225 8.064665 2.305075 7.760395 7.389471 18 C 5.268270 7.374952 1.379601 6.862490 6.574173 19 C 8.195879 10.345150 6.482756 1.159722 9.063039 20 C 5.631839 7.859982 2.463300 5.387843 6.859838 21 C 6.515456 8.768330 3.726288 4.831169 7.705591 22 C 7.223435 9.478617 4.871050 3.508523 8.306492 23 C 7.149638 9.361652 5.079935 2.595355 8.136854 24 C 6.351243 8.513217 4.247548 3.509866 7.335769 25 C 5.541394 7.723323 2.868383 4.832664 6.656867 26 C 4.001433 4.279275 4.422365 11.313591 4.597199 27 C 4.343783 4.330972 5.190339 11.489877 4.673231 28 C 5.407675 4.864513 6.541476 12.805135 5.488106 29 C 6.101315 5.328121 7.210780 13.888568 6.167907 30 C 5.863516 5.282287 6.683047 13.752320 6.110269 31 C 4.881973 4.777101 5.351970 12.529896 5.373981 32 H 2.099048 2.151112 6.380541 9.615883 1.080750 33 H 3.231792 2.148228 6.121210 12.213022 3.147344 34 H 3.252169 4.995473 1.934761 8.132766 4.370270 35 H 5.106049 6.105090 3.316689 10.931866 6.142786 36 H 6.942060 8.962495 3.347689 7.717863 8.249502 37 H 6.879642 9.088936 4.065507 5.634824 8.096026 38 H 8.041442 10.281089 5.828102 3.490211 9.094613 39 H 6.614182 8.660482 4.887815 3.492649 7.475454 40 H 5.154954 7.220335 2.524848 5.646466 6.240573 41 H 4.134176 4.402930 4.941116 10.689937 4.475298 42 H 7.037909 6.035685 8.285592 14.891466 6.976680 43 H 6.662118 5.962754 7.441177 14.660990 6.884690 44 H 3.260861 3.971262 4.038615 10.877766 4.124569 45 H 2.517330 4.194790 2.735366 9.115621 3.752060 46 H 5.641584 6.902103 3.003010 9.652782 6.636843 47 H 6.653957 7.874207 3.486391 10.575002 7.729589 48 H 6.076762 6.861512 4.185444 11.332845 6.940297 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 C 3.343311 1.553586 0.000000 14 C 4.761059 2.549748 1.563954 0.000000 15 C 5.837610 3.921411 2.559945 1.535497 0.000000 16 C 5.441427 2.967577 2.521360 1.506410 2.487574 17 C 7.218523 4.773876 4.810726 3.917153 4.684643 18 C 6.663148 4.354263 4.257297 3.669184 4.360299 19 C 10.320553 8.892724 8.892053 8.910691 9.277867 20 C 7.364725 5.317811 5.262685 4.931837 5.495663 21 C 8.333765 6.337650 6.493231 6.137940 6.787660 22 C 9.203465 7.409618 7.555669 7.334520 7.902957 23 C 9.205763 7.603735 7.590158 7.529053 7.943135 24 C 8.337562 6.779661 6.571969 6.589833 6.879534 25 C 7.374175 5.594033 5.324019 5.230305 5.568481 26 C 3.217932 2.512225 1.526223 2.538048 3.004127 27 C 3.598863 3.566861 2.532851 3.629337 3.682942 28 C 4.232823 4.701714 3.806331 4.779300 4.686434 29 C 4.541025 5.063385 4.350675 5.133848 5.128037 30 C 4.239544 4.382932 3.849013 4.427744 4.661057 31 C 3.582736 3.107836 2.563051 3.125055 3.626668 32 H 3.131150 4.459891 5.201376 6.633846 7.613424 33 H 1.080503 2.856354 3.533855 4.814179 5.835960 34 H 4.357524 2.650532 1.924607 2.493805 3.082594 35 H 4.878135 2.751525 2.166669 1.092228 2.154833 36 H 8.142992 5.731989 5.869761 4.953877 5.684589 37 H 8.572921 6.486246 6.781748 6.303531 7.067622 38 H 10.031689 8.262077 8.512151 8.264147 8.883644 39 H 8.590064 7.243187 6.916999 7.065317 7.216733 40 H 6.840560 5.127945 4.620600 4.608430 4.789499 41 H 3.899621 3.805983 2.724602 3.871235 3.833545 42 H 5.364630 6.107889 5.433514 6.185656 6.096210 43 H 4.897749 5.066030 4.698250 5.102190 5.374277 44 H 2.737973 1.090480 2.190019 2.810298 4.228791 45 H 3.309941 1.090374 2.180578 2.760248 4.196907 46 H 6.016403 4.218717 2.780142 2.168987 1.091969 47 H 6.795656 4.716251 3.511055 2.172042 1.092416 48 H 5.800358 4.242750 2.824389 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735406 6.614062 5.702773 0.000000 20 C 3.596512 2.537575 1.474736 4.228122 0.000000 21 C 4.717052 3.035006 2.503598 3.719812 1.400103 22 C 5.972993 4.411786 3.775535 2.453636 2.420829 23 C 6.316695 5.203016 4.267147 1.435634 2.792488 24 C 5.538189 4.939117 3.764695 2.454221 2.420796 25 C 4.155486 3.756471 2.486748 3.720702 1.399683 26 C 3.866615 6.243184 5.749880 10.263722 6.751847 27 C 4.882794 7.242293 6.557766 10.505670 7.368159 28 C 6.138545 8.535957 7.911788 11.842136 8.749797 29 C 6.585633 8.990996 8.552690 12.886069 9.541930 30 C 5.873686 8.212575 7.955530 12.698466 9.081170 31 C 4.527072 6.846639 6.598058 11.454774 7.748060 32 H 6.802801 8.005328 7.101886 8.873135 7.178145 33 H 5.698871 7.611666 7.191979 11.227937 8.045570 34 H 2.460200 4.202806 3.182931 7.075772 3.778205 35 H 2.119957 4.266541 4.328865 9.791094 5.699074 36 H 3.490069 1.079748 2.208444 6.611023 2.939617 37 H 4.822923 2.753723 2.729043 4.585020 2.160864 38 H 6.859964 5.077695 4.648961 2.674670 3.403797 39 H 6.179713 5.875572 4.633399 2.675694 3.403840 40 H 3.777649 4.022561 2.686043 4.594348 2.150580 41 H 4.905042 7.145913 6.287212 9.748813 6.910652 42 H 7.650950 10.058874 9.630637 13.905053 10.613968 43 H 6.516830 8.770555 8.654117 13.589163 9.854772 44 H 3.358766 5.097528 4.952798 9.790367 6.060776 45 H 2.576698 3.927793 3.506638 8.031634 4.421959 46 H 2.771949 4.807610 4.203917 8.591812 5.104245 47 H 2.697759 4.501673 4.416736 9.467363 5.611225 48 H 3.440290 5.716853 5.413118 10.250987 6.539240 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413991 2.788852 2.407824 1.386157 0.000000 26 C 8.007731 9.045051 9.002074 7.908964 6.706087 27 C 8.682591 9.585816 9.343931 8.138451 7.062320 28 C 10.065804 10.969285 10.704886 9.479412 8.427511 29 C 10.820286 11.823436 11.686058 10.516180 9.382843 30 C 10.294254 11.397787 11.422887 10.347101 9.124371 31 C 8.937401 10.065225 10.150210 9.124855 7.869877 32 H 7.934011 8.366363 8.091679 7.344533 6.857593 33 H 9.044110 10.000936 10.060921 9.174045 8.127599 34 H 5.096710 5.982578 5.822326 4.712963 3.531775 35 H 6.793290 8.061559 8.386361 7.535070 6.162633 36 H 2.942410 4.261605 5.272023 5.280611 4.280610 37 H 1.084462 2.133573 3.385828 3.872854 3.401540 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391063 2.142751 1.083570 41 H 8.243835 9.032154 8.658297 7.400087 6.425749 42 H 11.898378 12.890434 12.725159 11.535699 10.424214 43 H 11.020695 12.176390 12.284975 11.255655 10.000229 44 H 6.998107 8.150596 8.471366 7.718922 6.494556 45 H 5.340394 6.428736 6.725356 6.024579 4.850975 46 H 6.463022 7.449947 7.320324 6.160272 4.928905 47 H 6.816727 7.973827 8.116454 7.143504 5.827422 48 H 7.844770 8.946905 8.939119 7.825567 6.543417 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384247 32 H 5.569024 5.504486 6.286936 7.056182 7.107686 33 H 3.042081 3.525260 3.900234 3.889575 3.446291 34 H 3.197065 3.608709 4.993198 5.876814 5.635320 35 H 2.757495 4.039231 4.997826 5.054440 4.098323 36 H 7.296726 8.317404 9.605978 10.030526 9.207554 37 H 8.305234 9.120683 10.489332 11.129285 10.478957 38 H 10.016303 10.601819 11.986096 12.810042 12.338674 39 H 8.136840 8.182084 9.470274 10.599979 10.572410 40 H 5.901596 6.143124 7.486730 8.491123 8.323706 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749628 3.988849 4.923826 4.982582 4.054671 45 H 3.461236 4.469556 5.690292 6.120792 5.429625 46 H 3.332305 3.678656 4.771966 5.477862 5.250107 47 H 4.010975 4.743632 5.668221 5.992059 5.428107 48 H 2.669217 3.205933 3.957845 4.273127 3.878590 31 32 33 34 35 31 C 0.000000 32 H 6.412139 0.000000 33 H 2.986755 4.162025 0.000000 34 H 4.435335 5.005934 4.923267 0.000000 35 H 2.822688 7.125948 4.725421 3.495772 0.000000 36 H 7.844062 8.817873 8.541755 5.242700 5.211696 37 H 9.100162 8.391405 9.217695 5.626998 6.805717 38 H 10.991589 9.111923 10.833803 7.003214 8.928575 39 H 9.426374 7.393527 9.452135 4.998788 8.072900 40 H 7.127045 6.506761 7.553135 2.756887 5.623711 41 H 3.366901 5.161816 4.103393 3.168201 4.521885 42 H 3.386795 7.816424 4.651684 6.930082 6.061919 43 H 2.135448 7.901039 3.968647 6.556969 4.570903 44 H 2.818304 5.160006 2.703248 3.631389 2.566301 45 H 4.112559 4.600463 3.799750 2.536935 3.068866 46 H 4.259886 7.383621 6.171615 2.653764 3.061275 47 H 4.434642 8.582881 6.759356 3.896681 2.513797 48 H 3.079039 7.835402 5.638513 3.748029 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.727047 2.458060 0.000000 39 H 6.291074 4.956791 4.302383 0.000000 40 H 4.746652 4.297491 4.956272 2.472722 0.000000 41 H 8.221646 8.793494 10.070460 7.341189 5.461836 42 H 11.094496 12.212374 13.881506 11.578841 9.512841 43 H 9.716361 11.121573 13.085433 11.533470 9.241226 44 H 5.987831 7.000930 8.947019 8.243633 6.076231 45 H 4.833526 5.444998 7.240936 6.599611 4.559981 46 H 5.818571 6.900628 8.477167 6.381463 4.041131 47 H 5.393719 7.007612 8.908082 7.554445 5.156252 48 H 6.714690 8.126295 9.937622 8.086879 5.700806 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471383 5.979403 4.534682 0.000000 45 H 4.538829 7.175895 6.085584 1.772360 0.000000 46 H 3.518039 6.438092 6.084761 4.762071 4.408657 47 H 4.912256 6.911929 6.008892 4.910535 4.851414 48 H 3.563493 5.174699 4.577233 4.425575 4.754901 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321110 0.0729818 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5295296264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4870755250 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000005 0.000001 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 3610 3360. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2355 1319. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000013 0.000001498 0.000001000 2 9 0.000000378 0.000001695 0.000001180 3 9 -0.000001391 -0.000000053 -0.000000401 4 8 -0.000000592 -0.000000391 -0.000000077 5 7 0.000001209 -0.000000340 0.000000241 6 7 0.000001571 -0.000001090 -0.000000001 7 7 0.000001610 -0.000001215 -0.000000090 8 7 -0.000000010 0.000000361 -0.000000276 9 7 -0.000000089 -0.000003094 -0.000001733 10 6 0.000001648 -0.000001407 -0.000000292 11 6 0.000001809 0.000000107 0.000000320 12 6 0.000000979 0.000000263 0.000000433 13 6 -0.000000017 0.000000417 0.000000296 14 6 -0.000000695 0.000000887 0.000000556 15 6 -0.000001229 0.000001191 0.000000270 16 6 -0.000000181 0.000000991 0.000000401 17 6 0.000000174 0.000001037 0.000000524 18 6 -0.000000394 0.000000133 0.000000231 19 6 -0.000000718 -0.000002109 -0.000001904 20 6 -0.000000139 -0.000000458 -0.000000308 21 6 0.000000428 -0.000000636 -0.000000055 22 6 0.000000460 -0.000001266 -0.000000697 23 6 0.000000132 -0.000001857 -0.000001134 24 6 -0.000000503 -0.000001618 -0.000000848 25 6 -0.000000315 -0.000001168 -0.000000728 26 6 -0.000000226 0.000000493 0.000000409 27 6 -0.000000769 0.000000205 0.000000020 28 6 -0.000000452 0.000000277 -0.000000196 29 6 -0.000000719 0.000000932 0.000000427 30 6 -0.000000209 0.000001448 0.000000710 31 6 0.000000009 0.000001370 0.000000875 32 1 0.000001851 -0.000002078 -0.000000606 33 1 0.000001416 0.000000131 0.000000595 34 1 -0.000000238 -0.000000127 -0.000000520 35 1 -0.000000184 0.000001461 0.000000920 36 1 0.000000312 0.000001003 0.000000609 37 1 0.000000637 -0.000000229 0.000000137 38 1 0.000000565 -0.000001358 -0.000000649 39 1 -0.000000957 -0.000002049 -0.000001563 40 1 -0.000000842 -0.000000914 -0.000000890 41 1 -0.000000813 -0.000000332 -0.000000450 42 1 -0.000000708 0.000001074 0.000000342 43 1 0.000000025 0.000001895 0.000001136 44 1 0.000001093 0.000000899 0.000000795 45 1 0.000000983 0.000000046 0.000000436 46 1 -0.000001745 0.000000800 -0.000000165 47 1 -0.000001632 0.000001706 0.000000447 48 1 -0.000001536 0.000001469 0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003094 RMS 0.000000963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000577 RMS 0.000000103 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= 6.82D-12 DEPred=-1.55D-10 R=-4.40D-02 Trust test=-4.40D-02 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00000 0.00071 0.00268 0.00575 0.00623 Eigenvalues --- 0.00961 0.01305 0.01435 0.01548 0.01712 Eigenvalues --- 0.01839 0.01962 0.02060 0.02081 0.02113 Eigenvalues --- 0.02131 0.02154 0.02163 0.02200 0.02208 Eigenvalues --- 0.02226 0.02234 0.02243 0.02283 0.02302 Eigenvalues --- 0.02391 0.02516 0.02609 0.02708 0.03046 Eigenvalues --- 0.03583 0.04006 0.04291 0.04554 0.04969 Eigenvalues --- 0.05152 0.05370 0.05560 0.05743 0.05846 Eigenvalues --- 0.06051 0.06415 0.07131 0.07517 0.08540 Eigenvalues --- 0.08748 0.09251 0.09504 0.09854 0.10814 Eigenvalues --- 0.12863 0.13983 0.14841 0.14966 0.15626 Eigenvalues --- 0.15771 0.15855 0.15946 0.15989 0.16004 Eigenvalues --- 0.16013 0.16073 0.16270 0.17434 0.17732 Eigenvalues --- 0.19354 0.20149 0.20884 0.21667 0.21979 Eigenvalues --- 0.22089 0.22562 0.23087 0.23276 0.23596 Eigenvalues --- 0.24035 0.24236 0.24744 0.24781 0.25037 Eigenvalues --- 0.25220 0.25778 0.26237 0.27008 0.27807 Eigenvalues --- 0.28677 0.29163 0.30197 0.30767 0.31746 Eigenvalues --- 0.32927 0.33980 0.34169 0.34559 0.34585 Eigenvalues --- 0.34737 0.34904 0.35066 0.35321 0.35500 Eigenvalues --- 0.35535 0.35575 0.35623 0.35744 0.35755 Eigenvalues --- 0.35945 0.36282 0.36357 0.37334 0.38322 Eigenvalues --- 0.39451 0.39849 0.41456 0.42011 0.43144 Eigenvalues --- 0.43827 0.44989 0.45844 0.46130 0.46187 Eigenvalues --- 0.46980 0.47783 0.48018 0.48360 0.48923 Eigenvalues --- 0.49583 0.49825 0.51582 0.52113 0.53179 Eigenvalues --- 0.53717 0.54743 0.56093 0.59700 0.61377 Eigenvalues --- 0.66785 0.70684 1.28356 Eigenvalue 1 is 7.56D-11 Eigenvector: D13 D33 D34 D12 D35 1 0.34040 0.21311 0.20753 0.20508 0.20215 D16 D25 D14 D9 A15 1 0.18096 -0.17568 0.17113 -0.16090 0.15229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-5.18558568D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.32668 0.04066 0.28845 0.05519 0.28902 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 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 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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 0.000011 0.000004 NO Predicted change in Energy=-9.316338D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992429 7.926252 6.674473 2 9 0 -2.012818 10.810207 2.836197 3 9 0 2.405680 9.478119 -0.005477 4 8 0 1.073155 8.394345 4.464419 5 7 0 1.118387 11.165190 5.087062 6 7 0 2.145384 10.901973 5.926425 7 7 0 2.710408 12.537550 4.470303 8 7 0 -0.510286 7.358257 6.485306 9 7 0 3.788297 4.284585 11.982189 10 6 0 3.071120 11.749447 5.517628 11 6 0 1.475796 12.135503 4.227539 12 6 0 -0.105455 10.395132 5.143031 13 6 0 -0.065149 9.168714 4.190192 14 6 0 -1.364597 8.317171 4.369812 15 6 0 -1.370805 7.101474 3.431838 16 6 0 -1.497905 7.857757 5.798251 17 6 0 -2.208678 7.236051 8.038980 18 6 0 -0.890104 7.008172 7.764556 19 6 0 2.997601 4.747261 11.271074 20 6 0 0.110569 6.431331 8.681484 21 6 0 -0.107801 6.401580 10.064133 22 6 0 0.833108 5.847201 10.916913 23 6 0 2.017938 5.319340 10.391284 24 6 0 2.251962 5.351887 9.012391 25 6 0 1.301717 5.905076 8.168323 26 6 0 0.058986 9.653602 2.748378 27 6 0 1.184424 9.329544 1.992913 28 6 0 1.307921 9.805466 0.697717 29 6 0 0.345561 10.605370 0.104154 30 6 0 -0.782875 10.935023 0.846555 31 6 0 -0.904611 10.458189 2.140367 32 1 0 4.038779 11.805445 5.995666 33 1 0 0.814035 12.512948 3.461318 34 1 0 0.913090 7.954400 5.318287 35 1 0 -2.220342 8.953363 4.133335 36 1 0 -2.757007 7.022359 8.944256 37 1 0 -1.011019 6.829457 10.485056 38 1 0 0.658666 5.829559 11.986525 39 1 0 3.171175 4.943561 8.608241 40 1 0 1.476984 5.926925 7.099245 41 1 0 1.959537 8.711334 2.425281 42 1 0 0.477162 10.960386 -0.910678 43 1 0 -1.567717 11.557590 0.433983 44 1 0 -0.945207 11.045644 4.896460 45 1 0 -0.213823 10.059727 6.174862 46 1 0 -0.489623 6.482499 3.612904 47 1 0 -2.265658 6.497504 3.598665 48 1 0 -1.362899 7.423536 2.388145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899919 0.000000 3 F 8.727520 5.419659 0.000000 4 O 4.651068 4.243905 4.788544 0.000000 5 N 5.468950 3.872578 5.517000 2.840302 0.000000 6 N 5.984281 5.181561 6.105947 3.094404 1.352234 7 N 7.657989 5.287995 5.430064 4.454973 2.190501 8 N 2.553319 5.243049 7.424752 2.768529 4.370401 9 N 9.349429 12.644598 13.137296 8.987713 10.100194 10 C 7.260974 5.823974 6.008863 4.044480 2.083245 11 C 6.608352 3.982797 5.083779 3.770211 1.344629 12 C 4.095767 3.021888 5.801194 2.419253 1.447036 13 C 4.035386 2.884652 4.878972 1.403775 2.488182 14 C 2.848529 2.997899 5.891176 2.440808 3.845891 15 C 3.718145 3.810731 5.632532 2.951386 5.044763 16 C 1.733799 4.213771 7.179611 2.945740 4.276668 17 C 1.718290 6.315212 9.541093 4.988944 5.934755 18 C 2.539867 6.324926 8.794103 4.082495 5.337023 19 C 8.192385 11.533029 12.243038 7.958345 9.108417 20 C 3.986412 7.605966 9.487558 4.750120 6.028681 21 C 4.704838 8.678027 10.824959 6.059915 6.997625 22 C 6.079103 9.900945 11.617020 6.941200 7.896174 23 C 6.761246 10.172313 11.204393 6.743589 7.944679 24 C 6.292602 9.280462 9.918233 5.597337 7.105469 25 C 4.975583 7.967310 8.988680 4.468513 6.098900 26 C 5.263943 2.374410 3.622359 2.357766 2.979375 27 C 6.429023 3.622961 2.346722 2.644867 3.598294 28 C 7.599084 4.075526 1.344140 4.029196 4.599036 29 C 7.841488 3.614965 2.350916 4.942664 5.073464 30 C 6.920944 2.342438 3.607688 4.794667 4.652922 31 C 5.597125 1.355072 4.064876 3.684051 3.643541 32 H 8.058958 6.898882 6.640570 4.772341 3.124767 33 H 6.771360 3.358750 4.874648 4.246910 2.133571 34 H 4.134382 4.783027 5.735156 0.973789 3.225645 35 H 2.847535 2.274534 6.229383 3.356969 4.116903 36 H 2.454457 7.225649 10.619879 6.051565 6.860006 37 H 4.432774 8.680727 11.346388 6.560543 7.243707 38 H 6.778239 10.755101 12.655915 7.958142 8.734008 39 H 7.115189 9.726655 9.764442 5.786265 7.437830 40 H 4.914610 7.361980 7.996907 3.632292 5.622890 41 H 6.572211 4.511511 2.587584 2.245938 3.716722 42 H 8.875729 4.501292 2.595320 5.985937 6.035396 43 H 7.359358 2.554864 4.506131 5.764091 5.387048 44 H 4.133166 2.332361 6.141219 3.360035 2.075824 45 H 3.538641 3.866043 6.737704 2.712088 2.044540 46 H 4.209711 4.653220 5.518079 2.611993 5.165892 47 H 3.468445 4.386878 6.610243 3.936396 5.954358 48 H 4.613101 3.477455 4.914563 3.344809 5.238408 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.463502 6.423254 0.000000 9 N 9.119279 11.211677 7.625024 0.000000 10 C 1.319968 1.359452 5.748515 9.900962 0.000000 11 C 2.203670 1.320926 5.644831 11.274714 2.087685 12 C 2.436569 3.601612 3.344877 9.963642 3.473489 13 C 3.302294 4.373927 2.956933 9.970906 4.272991 14 C 4.628630 5.867485 2.474809 10.038044 5.724823 15 C 5.747203 6.876455 3.182781 10.375919 6.759058 16 C 4.749445 6.432248 1.302665 8.885526 6.008327 17 C 6.071221 8.064661 2.305075 7.760396 7.389467 18 C 5.268263 7.374945 1.379602 6.862491 6.574167 19 C 8.195853 10.345123 6.482757 1.159721 9.063010 20 C 5.631826 7.859970 2.463301 5.387842 6.859826 21 C 6.515444 8.768317 3.726289 4.831167 7.705578 22 C 7.223417 9.478598 4.871051 3.508521 8.306473 23 C 7.149615 9.361629 5.079937 2.595355 8.136829 24 C 6.351220 8.513195 4.247550 3.509866 7.335745 25 C 5.541376 7.723307 2.868385 4.832664 6.656849 26 C 4.001433 4.279278 4.422365 11.313592 4.597201 27 C 4.343789 4.330981 5.190339 11.489883 4.673240 28 C 5.407686 4.864531 6.541475 12.805143 5.488122 29 C 6.101326 5.328141 7.210778 13.888573 6.167924 30 C 5.863521 5.282298 6.683044 13.752319 6.110277 31 C 4.881972 4.777103 5.351969 12.529893 5.373982 32 H 2.099047 2.151111 6.380534 9.615848 1.080749 33 H 3.231793 2.148229 6.121207 12.213002 3.147344 34 H 3.252163 4.995467 1.934766 8.132769 4.370264 35 H 5.106057 6.105100 3.316689 10.931867 6.142794 36 H 6.942057 8.962490 3.347689 7.717865 8.249498 37 H 6.879635 9.088928 4.065509 5.634821 8.096018 38 H 8.041426 10.281070 5.828103 3.490208 9.094595 39 H 6.614156 8.660457 4.887817 3.492651 7.475426 40 H 5.154936 7.220321 2.524851 5.646467 6.240557 41 H 4.134181 4.402937 4.941118 10.689946 4.475306 42 H 7.037923 6.035710 8.285588 14.891472 6.976701 43 H 6.662123 5.962765 7.441174 14.660987 6.884698 44 H 3.260863 3.971262 4.038615 10.877754 4.124570 45 H 2.517331 4.194790 2.735362 9.115606 3.752061 46 H 5.641577 6.902100 3.003011 9.652790 6.636837 47 H 6.653954 7.874208 3.486391 10.575011 7.729588 48 H 6.076759 6.861513 4.185444 11.332851 6.940296 11 12 13 14 15 11 C 0.000000 12 C 2.523365 0.000000 13 C 3.343313 1.553586 0.000000 14 C 4.761065 2.549751 1.563955 0.000000 15 C 5.837613 3.921412 2.559945 1.535497 0.000000 16 C 5.441428 2.967575 2.521359 1.506409 2.487575 17 C 7.218522 4.773872 4.810725 3.917152 4.684644 18 C 6.663145 4.354258 4.257296 3.669183 4.360301 19 C 10.320532 8.892711 8.892051 8.910692 9.277871 20 C 7.364717 5.317804 5.262685 4.931838 5.495666 21 C 8.333756 6.337642 6.493230 6.137941 6.787663 22 C 9.203452 7.409608 7.555667 7.334521 7.902960 23 C 9.205745 7.603724 7.590156 7.529054 7.943139 24 C 8.337547 6.779651 6.571968 6.589836 6.879539 25 C 7.374164 5.594026 5.324019 5.230307 5.568485 26 C 3.217934 2.512224 1.526221 2.538048 3.004126 27 C 3.598869 3.566863 2.532851 3.629333 3.682933 28 C 4.232836 4.701719 3.806331 4.779295 4.686423 29 C 4.541040 5.063388 4.350674 5.133842 5.128028 30 C 4.239552 4.382932 3.849011 4.427741 4.661056 31 C 3.582738 3.107832 2.563050 3.125056 3.626674 32 H 3.131149 4.459893 5.201375 6.633847 7.613419 33 H 1.080503 2.856355 3.533854 4.814182 5.835961 34 H 4.357521 2.650532 1.924606 2.493806 3.082588 35 H 4.878148 2.751532 2.166672 1.092228 2.154832 36 H 8.142990 5.731984 5.869759 4.953875 5.684590 37 H 8.572916 6.486240 6.781748 6.303532 7.067625 38 H 10.031675 8.262067 8.512149 8.264147 8.883647 39 H 8.590046 7.243177 6.916998 7.065320 7.216738 40 H 6.840551 5.127939 4.620602 4.608433 4.789503 41 H 3.899625 3.805987 2.724602 3.871232 3.833534 42 H 5.364648 6.107893 5.433513 6.185648 6.096198 43 H 4.897757 5.066030 4.698249 5.102189 5.374280 44 H 2.737974 1.090480 2.190019 2.810305 4.228797 45 H 3.309944 1.090374 2.180579 2.760251 4.196909 46 H 6.016403 4.218717 2.780142 2.168988 1.091969 47 H 6.795660 4.716253 3.511055 2.172041 1.092416 48 H 5.800362 4.242752 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226561 1.365970 0.000000 19 C 7.735408 6.614064 5.702774 0.000000 20 C 3.596514 2.537576 1.474737 4.228122 0.000000 21 C 4.717053 3.035008 2.503599 3.719811 1.400103 22 C 5.972994 4.411787 3.775536 2.453635 2.420829 23 C 6.316697 5.203018 4.267149 1.435634 2.792489 24 C 5.538192 4.939120 3.764697 2.454221 2.420797 25 C 4.155489 3.756474 2.486750 3.720701 1.399683 26 C 3.866613 6.243182 5.749879 10.263721 6.751847 27 C 4.882791 7.242291 6.557767 10.505675 7.368161 28 C 6.138541 8.535953 7.911788 11.842142 8.749799 29 C 6.585627 8.990990 8.552687 12.886071 9.541929 30 C 5.873681 8.212569 7.955526 12.698464 9.081168 31 C 4.527070 6.846634 6.598055 11.454770 7.748058 32 H 6.802799 8.005324 7.101879 8.873102 7.178130 33 H 5.698871 7.611664 7.191975 11.227918 8.045562 34 H 2.460204 4.202812 3.182937 7.075775 3.778211 35 H 2.119956 4.266539 4.328864 9.791094 5.699075 36 H 3.490068 1.079748 2.208444 6.611026 2.939619 37 H 4.822924 2.753724 2.729043 4.585019 2.160864 38 H 6.859965 5.077696 4.648961 2.674669 3.403797 39 H 6.179716 5.875575 4.633401 2.675694 3.403840 40 H 3.777653 4.022563 2.686045 4.594348 2.150580 41 H 4.905041 7.145914 6.287215 9.748820 6.910657 42 H 7.650943 10.058866 9.630634 13.905057 10.613968 43 H 6.516825 8.770548 8.654113 13.589159 9.854769 44 H 3.358768 5.097528 4.952797 9.790356 6.060773 45 H 2.576698 3.927789 3.506632 8.031619 4.421950 46 H 2.771951 4.807613 4.203919 8.591819 5.104249 47 H 2.697760 4.501676 4.416738 9.467370 5.611229 48 H 3.440291 5.716854 5.413119 10.250992 6.539243 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407824 1.386158 0.000000 26 C 8.007730 9.045049 9.002073 7.908966 6.706089 27 C 8.682593 9.585819 9.343935 8.138456 7.062325 28 C 10.065807 10.969288 10.704891 9.479418 8.427516 29 C 10.820285 11.823436 11.686059 10.516183 9.382846 30 C 10.294250 11.397783 11.422885 10.347101 9.124372 31 C 8.937397 10.065220 10.150206 9.124855 7.869878 32 H 7.933997 8.366342 8.091651 7.344505 6.857572 33 H 9.044102 10.000922 10.060905 9.174030 8.127589 34 H 5.096717 5.982583 5.822330 4.712966 3.531779 35 H 6.793290 8.061559 8.386361 7.535072 6.162636 36 H 2.942412 4.261608 5.272026 5.280614 4.280612 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407673 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872405 3.391063 2.142752 1.083570 41 H 8.243841 9.032160 8.658304 7.400095 6.425755 42 H 11.898377 12.890434 12.725161 11.535704 10.424217 43 H 11.020690 12.176385 12.284972 11.255655 10.000229 44 H 6.998102 8.150588 8.471357 7.718915 6.494551 45 H 5.340385 6.428724 6.725343 6.024567 4.850965 46 H 6.463026 7.449952 7.320330 6.160278 4.928911 47 H 6.816731 7.973832 8.116461 7.143511 5.827427 48 H 7.844773 8.946908 8.939123 7.825572 6.543421 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381067 1.390394 0.000000 31 C 1.394833 2.379002 2.720769 2.393899 1.384247 32 H 5.569026 5.504494 6.286952 7.056199 7.107695 33 H 3.042078 3.525260 3.900240 3.889585 3.446296 34 H 3.197063 3.608706 4.993196 5.876811 5.635317 35 H 2.757495 4.039227 4.997819 5.054432 4.098318 36 H 7.296723 8.317401 9.605974 10.030518 9.207546 37 H 8.305232 9.120686 10.489334 11.129283 10.478952 38 H 10.016301 10.601821 11.986099 12.810041 12.338669 39 H 8.136842 8.182090 9.470281 10.599984 10.572412 40 H 5.901600 6.143129 7.486736 8.491128 8.323709 41 H 2.145776 1.081632 2.146208 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162453 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749625 3.988848 4.923827 4.982581 4.054666 45 H 3.461236 4.469559 5.690296 6.120795 5.429624 46 H 3.332307 3.678650 4.771958 5.477857 5.250109 47 H 4.010974 4.743623 5.668208 5.992047 5.428105 48 H 2.669218 3.205922 3.957830 4.273116 3.878591 31 32 33 34 35 31 C 0.000000 32 H 6.412139 0.000000 33 H 2.986753 4.162025 0.000000 34 H 4.435333 5.005928 4.923262 0.000000 35 H 2.822689 7.125955 4.725431 3.495774 0.000000 36 H 7.844056 8.817869 8.541752 5.242706 5.211693 37 H 9.100157 8.391397 9.217689 5.627006 6.805718 38 H 10.991583 9.111903 10.833790 7.003219 8.928574 39 H 9.426375 7.393493 9.452118 4.998789 8.072902 40 H 7.127048 6.506741 7.553126 2.756890 5.623715 41 H 3.366901 5.161823 4.103391 3.168199 4.521882 42 H 3.386795 7.816446 4.651697 6.930079 6.061909 43 H 2.135448 7.901047 3.968654 6.556967 4.570900 44 H 2.818297 5.160007 2.703248 3.631391 2.566314 45 H 4.112555 4.600463 3.799751 2.536938 3.068874 46 H 4.259893 7.383612 6.171614 2.653758 3.061275 47 H 4.434648 8.582876 6.759359 3.896677 2.513795 48 H 3.079049 7.835398 5.638516 3.748024 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.727050 2.458059 0.000000 39 H 6.291077 4.956792 4.302383 0.000000 40 H 4.746654 4.297492 4.956272 2.472722 0.000000 41 H 8.221646 8.793499 10.070466 7.341197 5.461843 42 H 11.094487 12.212371 13.881506 11.578847 9.512846 43 H 9.716352 11.121566 13.085426 11.533472 9.241229 44 H 5.987830 7.000927 8.947010 8.243624 6.076229 45 H 4.833522 5.444992 7.240925 6.599598 4.559974 46 H 5.818574 6.900631 8.477172 6.381470 4.041136 47 H 5.393722 7.007616 8.908087 7.554452 5.156257 48 H 6.714691 8.126298 9.937625 8.086884 5.700811 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519186 0.000000 44 H 4.471383 5.979403 4.534678 0.000000 45 H 4.538834 7.175899 6.085583 1.772363 0.000000 46 H 3.518030 6.438085 6.084766 4.762076 4.408656 47 H 4.912244 6.911914 6.008894 4.910543 4.851417 48 H 3.563479 5.174686 4.577238 4.425582 4.754903 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321110 0.0729819 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5297250567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4872709643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000005 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2804 394. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3100 1623. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000000238 0.000001554 0.000001258 2 9 0.000000359 0.000001673 0.000001089 3 9 -0.000000834 -0.000000180 -0.000000626 4 8 -0.000000185 -0.000000566 -0.000000188 5 7 0.000002000 0.000000456 0.000000852 6 7 0.000000565 -0.000000708 -0.000000741 7 7 0.000002644 -0.000000052 -0.000000945 8 7 -0.000000185 0.000000457 -0.000000204 9 7 0.000000133 -0.000003206 -0.000001765 10 6 0.000001363 -0.000002341 0.000000378 11 6 0.000000004 -0.000001940 0.000000812 12 6 0.000002206 0.000000768 0.000000332 13 6 -0.000000899 0.000000253 0.000000410 14 6 -0.000000108 0.000001452 0.000000115 15 6 -0.000001611 0.000000784 0.000000287 16 6 0.000000380 0.000000174 0.000000892 17 6 0.000000357 0.000000936 0.000000370 18 6 -0.000000066 0.000000217 -0.000000005 19 6 -0.000000644 -0.000002227 -0.000001583 20 6 -0.000000356 -0.000000381 -0.000000507 21 6 0.000000325 -0.000000533 -0.000000444 22 6 0.000000340 -0.000001302 -0.000000425 23 6 -0.000000086 -0.000001819 -0.000001080 24 6 -0.000000592 -0.000001590 -0.000001473 25 6 -0.000000441 -0.000000918 -0.000000645 26 6 -0.000000039 0.000000729 -0.000000145 27 6 -0.000000775 0.000000184 -0.000000231 28 6 -0.000001401 0.000000463 0.000000270 29 6 -0.000000341 0.000001061 0.000000540 30 6 -0.000000214 0.000001494 0.000000481 31 6 -0.000000164 0.000000859 0.000000928 32 1 0.000002068 -0.000001922 -0.000000423 33 1 0.000001595 0.000000451 0.000000658 34 1 -0.000000367 -0.000000266 0.000000014 35 1 -0.000000027 0.000001736 0.000000860 36 1 0.000000196 0.000000986 0.000000882 37 1 0.000000654 -0.000000175 0.000000104 38 1 0.000000620 -0.000001327 -0.000000672 39 1 -0.000000990 -0.000002065 -0.000001500 40 1 -0.000000863 -0.000000931 -0.000000826 41 1 -0.000000975 -0.000000271 -0.000000508 42 1 -0.000000662 0.000001087 0.000000334 43 1 -0.000000041 0.000001885 0.000001183 44 1 0.000001105 0.000000687 0.000001020 45 1 0.000000911 0.000000179 0.000000161 46 1 -0.000001634 0.000000851 -0.000000086 47 1 -0.000001582 0.000001757 0.000000443 48 1 -0.000001503 0.000001589 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003206 RMS 0.000001022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001037 RMS 0.000000211 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= 7.05D-11 DEPred=-9.32D-12 R=-7.57D+00 Trust test=-7.57D+00 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00000 0.00243 0.00301 0.00620 0.00683 Eigenvalues --- 0.00965 0.01111 0.01410 0.01522 0.01673 Eigenvalues --- 0.01878 0.01943 0.01993 0.02077 0.02107 Eigenvalues --- 0.02147 0.02158 0.02172 0.02199 0.02205 Eigenvalues --- 0.02236 0.02249 0.02258 0.02293 0.02336 Eigenvalues --- 0.02396 0.02507 0.02627 0.02786 0.02868 Eigenvalues --- 0.03408 0.03684 0.04480 0.04739 0.04943 Eigenvalues --- 0.05199 0.05484 0.05612 0.05737 0.05903 Eigenvalues --- 0.06346 0.06557 0.06711 0.07123 0.07360 Eigenvalues --- 0.08398 0.09235 0.09316 0.09799 0.10229 Eigenvalues --- 0.13559 0.14224 0.14565 0.14860 0.15422 Eigenvalues --- 0.15778 0.15903 0.15925 0.15989 0.15999 Eigenvalues --- 0.16033 0.16058 0.16118 0.17072 0.18634 Eigenvalues --- 0.19568 0.19828 0.20484 0.21770 0.22078 Eigenvalues --- 0.22340 0.22522 0.22884 0.22980 0.23725 Eigenvalues --- 0.23851 0.23989 0.24726 0.25008 0.25090 Eigenvalues --- 0.25192 0.25588 0.26082 0.27509 0.28289 Eigenvalues --- 0.28865 0.29108 0.30129 0.30695 0.31447 Eigenvalues --- 0.32074 0.33653 0.34071 0.34545 0.34604 Eigenvalues --- 0.34734 0.34880 0.35065 0.35311 0.35440 Eigenvalues --- 0.35500 0.35553 0.35608 0.35640 0.35766 Eigenvalues --- 0.35903 0.36049 0.36259 0.36737 0.37657 Eigenvalues --- 0.39126 0.39953 0.40968 0.41662 0.42124 Eigenvalues --- 0.42768 0.44863 0.45576 0.45839 0.46206 Eigenvalues --- 0.46838 0.47364 0.47805 0.48056 0.48364 Eigenvalues --- 0.49659 0.49854 0.51046 0.51608 0.53170 Eigenvalues --- 0.53530 0.54219 0.56039 0.59850 0.61981 Eigenvalues --- 0.64584 0.67836 1.28413 Eigenvalue 1 is 8.67D-09 Eigenvector: D19 D76 D18 D16 D17 1 0.27722 0.27692 0.25682 0.23140 0.22289 D75 D15 D14 D74 D46 1 0.21619 0.21100 0.17706 0.16571 -0.15149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-2.24502672D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03325 0.05016 0.02195 0.75915 0.13549 Iteration 1 RMS(Cart)= 0.00002332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 -0.00001 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71296 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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2.04237 D51 -1.06648 0.00000 0.00000 0.00000 -0.00001 -1.06649 D52 -2.13190 0.00000 0.00000 0.00001 0.00000 -2.13190 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00572 0.00000 0.00000 0.00000 0.00000 1.00573 D55 3.10258 0.00000 0.00000 0.00000 0.00000 3.10259 D56 -1.08943 0.00000 0.00000 0.00000 0.00000 -1.08942 D57 -1.13280 0.00000 0.00000 0.00001 0.00001 -1.13280 D58 0.96405 0.00000 0.00000 0.00001 0.00001 0.96406 D59 3.05523 0.00000 0.00000 0.00001 0.00001 3.05523 D60 3.08364 0.00000 0.00000 0.00001 0.00001 3.08365 D61 -1.10268 0.00000 0.00000 0.00001 0.00001 -1.10268 D62 0.98849 0.00000 0.00000 0.00001 0.00001 0.98850 D63 2.36884 0.00000 0.00000 0.00000 -0.00001 2.36883 D64 -0.78776 0.00000 0.00000 -0.00001 -0.00001 -0.78777 D65 -1.76582 0.00000 0.00000 0.00000 -0.00001 -1.76582 D66 1.36077 0.00000 0.00000 -0.00001 -0.00001 1.36076 D67 0.30883 0.00000 0.00000 0.00000 0.00000 0.30882 D68 -2.84777 0.00000 0.00000 -0.00001 -0.00001 -2.84778 D69 -0.01464 0.00000 0.00000 0.00000 0.00000 -0.01463 D70 3.13796 0.00000 0.00000 -0.00001 0.00000 3.13795 D71 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02662 0.00000 0.00000 -0.00001 0.00000 -0.02662 D73 2.83222 0.00000 0.00000 0.00001 0.00001 2.83223 D74 -0.30745 0.00000 0.00000 0.00001 0.00001 -0.30744 D75 -0.32088 0.00000 0.00000 0.00001 0.00001 -0.32086 D76 2.82263 0.00000 0.00000 0.00002 0.00002 2.82265 D77 3.13189 0.00000 0.00000 0.00001 0.00001 3.13189 D78 -0.02869 0.00000 0.00000 0.00001 0.00000 -0.02869 D79 -0.01162 0.00000 0.00000 0.00001 0.00001 -0.01161 D80 3.11099 0.00000 0.00000 0.00000 0.00000 3.11099 D81 -3.13552 0.00000 0.00000 -0.00001 -0.00001 -3.13552 D82 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D83 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D84 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13909 0.00000 0.00000 -0.00001 -0.00001 3.13908 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01623 D89 3.13853 0.00000 0.00000 -0.00001 -0.00001 3.13852 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 -0.00001 0.00000 0.00668 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00001 0.00001 3.14107 D94 0.00237 0.00000 0.00000 0.00001 0.00001 0.00238 D95 -0.00441 0.00000 0.00000 0.00001 0.00001 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 -0.00001 0.00000 -3.10910 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13710 0.00000 0.00000 0.00000 0.00001 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10792 0.00000 0.00000 0.00001 0.00000 3.10792 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13568 D113 -3.14063 0.00000 0.00000 0.00000 -0.00001 -3.14064 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13985 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.918651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992425 7.926272 6.674487 2 9 0 -2.012816 10.810202 2.836180 3 9 0 2.405694 9.478081 -0.005461 4 8 0 1.073154 8.394355 4.464445 5 7 0 1.118383 11.165220 5.087060 6 7 0 2.145389 10.902006 5.926410 7 7 0 2.710390 12.537586 4.470280 8 7 0 -0.510285 7.358257 6.485309 9 7 0 3.788310 4.284581 11.982173 10 6 0 3.071118 11.749483 5.517601 11 6 0 1.475774 12.135534 4.227535 12 6 0 -0.105453 10.395151 5.143036 13 6 0 -0.065147 9.168727 4.190205 14 6 0 -1.364597 8.317187 4.369824 15 6 0 -1.370809 7.101492 3.431848 16 6 0 -1.497903 7.857770 5.798261 17 6 0 -2.208675 7.236056 8.038985 18 6 0 -0.890104 7.008165 7.764557 19 6 0 2.997602 4.747247 11.271065 20 6 0 0.110566 6.431313 8.681480 21 6 0 -0.107809 6.401548 10.064127 22 6 0 0.833101 5.847168 10.916906 23 6 0 2.017934 5.319317 10.391275 24 6 0 2.251960 5.351873 9.012382 25 6 0 1.301716 5.905067 8.168317 26 6 0 0.058993 9.653601 2.748387 27 6 0 1.184433 9.329534 1.992928 28 6 0 1.307933 9.805440 0.697727 29 6 0 0.345576 10.605337 0.104152 30 6 0 -0.782863 10.934996 0.846543 31 6 0 -0.904604 10.458178 2.140362 32 1 0 4.038783 11.805485 5.995627 33 1 0 0.814003 12.512982 3.461327 34 1 0 0.913082 7.954416 5.318315 35 1 0 -2.220340 8.953382 4.133350 36 1 0 -2.757005 7.022364 8.944262 37 1 0 -1.011029 6.829418 10.485052 38 1 0 0.658657 5.829521 11.986517 39 1 0 3.171176 4.943554 8.608231 40 1 0 1.476986 5.926923 7.099240 41 1 0 1.959544 8.711326 2.425305 42 1 0 0.477178 10.960338 -0.910686 43 1 0 -1.567707 11.557555 0.433960 44 1 0 -0.945209 11.045658 4.896465 45 1 0 -0.213817 10.059750 6.174868 46 1 0 -0.489632 6.482510 3.612914 47 1 0 -2.265667 6.497527 3.598673 48 1 0 -1.362899 7.423554 2.388155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899927 0.000000 3 F 8.727514 5.419659 0.000000 4 O 4.651056 4.243910 4.788547 0.000000 5 N 5.468953 3.872584 5.517008 2.840315 0.000000 6 N 5.984292 5.181565 6.105932 3.094405 1.352233 7 N 7.657992 5.287987 5.430071 4.454990 2.190501 8 N 2.553321 5.243058 7.424734 2.768514 4.370426 9 N 9.349430 12.644603 13.137254 8.987690 10.100213 10 C 7.260983 5.823972 6.008849 4.044488 2.083244 11 C 6.608347 3.982792 5.083804 3.770231 1.344626 12 C 4.095768 3.021901 5.801198 2.419253 1.447036 13 C 4.035382 2.884655 4.878972 1.403777 2.488188 14 C 2.848528 2.997895 5.891170 2.440807 3.845895 15 C 3.718145 3.810712 5.632517 2.951391 5.044769 16 C 1.733799 4.213777 7.179601 2.945730 4.276680 17 C 1.718289 6.315224 9.541079 4.988927 5.934771 18 C 2.539868 6.324940 8.794085 4.082480 5.337051 19 C 8.192385 11.533040 12.243005 7.958328 9.108445 20 C 3.986411 7.605981 9.487536 4.750104 6.028717 21 C 4.704833 8.678047 10.824941 6.059900 6.997665 22 C 6.079099 9.900963 11.616999 6.941184 7.896212 23 C 6.761245 10.172326 11.204364 6.743573 7.944713 24 C 6.292604 9.280471 9.918201 5.597322 7.105501 25 C 4.975586 7.967318 8.988650 4.468497 6.098932 26 C 5.263941 2.374411 3.622360 2.357769 2.979378 27 C 6.429018 3.622962 2.346722 2.644870 3.598300 28 C 7.599079 4.075524 1.344142 4.029199 4.599040 29 C 7.841488 3.614964 2.350916 4.942668 5.073468 30 C 6.920947 2.342437 3.607687 4.794671 4.652926 31 C 5.597127 1.355071 4.064876 3.684054 3.643545 32 H 8.058972 6.898880 6.640545 4.772345 3.124767 33 H 6.771351 3.358745 4.874702 4.246939 2.133570 34 H 4.134366 4.783031 5.735157 0.973788 3.225661 35 H 2.847533 2.274532 6.229386 3.356969 4.116899 36 H 2.454456 7.225662 10.619865 6.051549 6.860021 37 H 4.432767 8.680752 11.346377 6.560530 7.243748 38 H 6.778233 10.755121 12.655894 7.958125 8.734045 39 H 7.115192 9.726660 9.764404 5.786250 7.437859 40 H 4.914616 7.361984 7.996874 3.632278 5.622919 41 H 6.572203 4.511512 2.587583 2.245941 3.716731 42 H 8.875728 4.501291 2.595321 5.985941 6.035402 43 H 7.359362 2.554862 4.506131 5.764094 5.387053 44 H 4.133162 2.332380 6.141231 3.360035 2.075821 45 H 3.538645 3.866059 6.737703 2.712081 2.044541 46 H 4.209709 4.653206 5.518060 2.612002 5.165906 47 H 3.468447 4.386855 6.610226 3.936400 5.954364 48 H 4.613102 3.477428 4.914547 3.344815 5.238407 6 7 8 9 10 6 N 0.000000 7 N 2.261563 0.000000 8 N 4.463533 6.423281 0.000000 9 N 9.119308 11.211715 7.625020 0.000000 10 C 1.319968 1.359453 5.748545 9.901001 0.000000 11 C 2.203668 1.320927 5.644851 11.274737 2.087685 12 C 2.436568 3.601611 3.344893 9.963647 3.473488 13 C 3.302292 4.373930 2.956932 9.970897 4.272990 14 C 4.628634 5.867485 2.474807 10.038039 5.724825 15 C 5.747208 6.876457 3.182774 10.375913 6.759061 16 C 4.749461 6.432259 1.302665 8.885522 6.008341 17 C 6.071247 8.064681 2.305075 7.760398 7.389493 18 C 5.268301 7.374979 1.379602 6.862490 6.574206 19 C 8.195893 10.345171 6.482755 1.159722 9.063061 20 C 5.631874 7.860017 2.463300 5.387842 6.859878 21 C 6.515499 8.768371 3.726288 4.831170 7.705640 22 C 7.223471 9.478655 4.871050 3.508524 8.306535 23 C 7.149662 9.361682 5.079935 2.595356 8.136887 24 C 6.351263 8.513244 4.247549 3.509864 7.335797 25 C 5.541419 7.723351 2.868384 4.832662 6.656897 26 C 4.001424 4.279275 4.422359 11.313576 4.597191 27 C 4.343776 4.330984 5.190326 11.489855 4.673228 28 C 5.407671 4.864531 6.541461 12.805112 5.488106 29 C 6.101314 5.328134 7.210769 13.888549 6.167908 30 C 5.863514 5.282290 6.683041 13.752306 6.110266 31 C 4.881968 4.777096 5.351968 12.529885 5.373973 32 H 2.099049 2.151112 6.380568 9.615898 1.080750 33 H 3.231791 2.148227 6.121225 12.213023 3.147343 34 H 3.252175 4.995491 1.934749 8.132751 4.370282 35 H 5.106054 6.105091 3.316688 10.931862 6.142789 36 H 6.942083 8.962511 3.347690 7.717870 8.249526 37 H 6.879692 9.088984 4.065509 5.634823 8.096081 38 H 8.041478 10.281127 5.828101 3.490213 9.094657 39 H 6.614193 8.660502 4.887816 3.492647 7.475472 40 H 5.154972 7.220359 2.524852 5.646463 6.240597 41 H 4.134169 4.402949 4.941101 10.689911 4.475298 42 H 7.037912 6.035705 8.285578 14.891446 6.976686 43 H 6.662119 5.962755 7.441173 14.660979 6.884689 44 H 3.260862 3.971258 4.038627 10.877759 4.124568 45 H 2.517337 4.194793 2.735384 9.115613 3.752066 46 H 5.641590 6.902113 3.003000 9.652781 6.636850 47 H 6.653962 7.874209 3.486386 10.575011 7.729593 48 H 6.076756 6.861505 4.185436 11.332842 6.940288 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 C 3.343318 1.553586 0.000000 14 C 4.761064 2.549753 1.563954 0.000000 15 C 5.837614 3.921414 2.559945 1.535497 0.000000 16 C 5.441434 2.967582 2.521357 1.506409 2.487573 17 C 7.218531 4.773881 4.810721 3.917149 4.684638 18 C 6.663168 4.354276 4.257296 3.669181 4.360292 19 C 10.320565 8.892722 8.892047 8.910689 9.277866 20 C 7.364750 5.317824 5.262685 4.931835 5.495656 21 C 8.333794 6.337666 6.493232 6.137937 6.787651 22 C 9.203491 7.409629 7.555667 7.334517 7.902951 23 C 9.205783 7.603740 7.590155 7.529051 7.943132 24 C 8.337582 6.779667 6.571967 6.589834 6.879533 25 C 7.374196 5.594042 5.324018 5.230306 5.568479 26 C 3.217940 2.512227 1.526222 2.538044 3.004117 27 C 3.598886 3.566865 2.532851 3.629330 3.682924 28 C 4.232853 4.701722 3.806330 4.779289 4.686407 29 C 4.541051 5.063394 4.350675 5.133837 5.128009 30 C 4.239557 4.382941 3.849012 4.427736 4.661034 31 C 3.582739 3.107840 2.563051 3.125050 3.626655 32 H 3.131149 4.459893 5.201374 6.633851 7.613423 33 H 1.080502 2.856353 3.533866 4.814184 5.835966 34 H 4.357541 2.650533 1.924608 2.493804 3.082596 35 H 4.878137 2.751529 2.166671 1.092227 2.154833 36 H 8.142999 5.731992 5.869755 4.953872 5.684585 37 H 8.572956 6.486266 6.781752 6.303529 7.067612 38 H 10.031714 8.262087 8.512149 8.264143 8.883637 39 H 8.590079 7.243189 6.916996 7.065319 7.216735 40 H 6.840580 5.127954 4.620601 4.608434 4.789500 41 H 3.899650 3.805988 2.724603 3.871229 3.833529 42 H 5.364661 6.107900 5.433514 6.185642 6.096176 43 H 4.897759 5.066040 4.698251 5.102182 5.374254 44 H 2.737965 1.090480 2.190019 2.810302 4.228793 45 H 3.309940 1.090374 2.180577 2.760255 4.196913 46 H 6.016415 4.218723 2.780146 2.168989 1.091969 47 H 6.795658 4.716255 3.511055 2.172041 1.092417 48 H 5.800356 4.242750 2.824389 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431577 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735406 6.614064 5.702773 0.000000 20 C 3.596512 2.537576 1.474736 4.228122 0.000000 21 C 4.717049 3.035003 2.503596 3.719811 1.400102 22 C 5.972991 4.411784 3.775533 2.453635 2.420829 23 C 6.316695 5.203017 4.267147 1.435634 2.792488 24 C 5.538192 4.939121 3.764696 2.454222 2.420797 25 C 4.155488 3.756476 2.486750 3.720702 1.399682 26 C 3.866609 6.243177 5.749876 10.263712 6.751843 27 C 4.882784 7.242281 6.557755 10.505654 7.368147 28 C 6.138532 8.535943 7.911775 11.842119 8.749784 29 C 6.585622 8.990986 8.552681 12.886055 9.541921 30 C 5.873680 8.212570 7.955527 12.698457 9.081167 31 C 4.527069 6.846636 6.598058 11.454768 7.748060 32 H 6.802816 8.005356 7.101924 8.873164 7.178191 33 H 5.698875 7.611667 7.191994 11.227946 8.045590 34 H 2.460191 4.202792 3.182919 7.075761 3.778194 35 H 2.119955 4.266536 4.328863 9.791091 5.699073 36 H 3.490066 1.079748 2.208444 6.611027 2.939619 37 H 4.822921 2.753717 2.729041 4.585017 2.160864 38 H 6.859961 5.077691 4.648959 2.674669 3.403797 39 H 6.179716 5.875577 4.633401 2.675696 3.403840 40 H 3.777656 4.022568 2.686047 4.594348 2.150581 41 H 4.905031 7.145899 6.287198 9.748793 6.910637 42 H 7.650938 10.058861 9.630626 13.905039 10.613958 43 H 6.516825 8.770552 8.654117 13.589157 9.854772 44 H 3.358771 5.097533 4.952811 9.790366 6.060790 45 H 2.576709 3.927802 3.506657 8.031633 4.421977 46 H 2.771947 4.807603 4.203906 8.591811 5.104235 47 H 2.697760 4.501672 4.416731 9.467370 5.611220 48 H 3.440289 5.716849 5.413111 10.250984 6.539233 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788636 2.426044 1.398990 0.000000 25 C 2.413990 2.788851 2.407823 1.386157 0.000000 26 C 8.007729 9.045047 9.002066 7.908957 6.706080 27 C 8.682583 9.585806 9.343917 8.138436 7.062305 28 C 10.065796 10.969274 10.704871 9.479395 8.427494 29 C 10.820282 11.823430 11.686047 10.516166 9.382830 30 C 10.294255 11.397786 11.422881 10.347093 9.124364 31 C 8.937404 10.065225 10.150206 9.124851 7.869874 32 H 7.934070 8.366417 8.091720 7.344566 6.857627 33 H 9.044133 10.000955 10.060937 9.174062 8.127618 34 H 5.096700 5.982567 5.822316 4.712956 3.531767 35 H 6.793288 8.061556 8.386359 7.535070 6.162635 36 H 2.942406 4.261604 5.272026 5.280617 4.280615 37 H 1.084462 2.133572 3.385826 3.872853 3.401540 38 H 2.147154 1.083887 2.157021 3.407674 3.872710 39 H 3.872611 3.407798 2.156480 1.083983 2.147769 40 H 3.395202 3.872405 3.391062 2.142751 1.083570 41 H 8.243823 9.032140 8.658280 7.400069 6.425731 42 H 11.898373 12.890427 12.725147 11.535684 10.424199 43 H 11.020699 12.176393 12.284972 11.255650 10.000224 44 H 6.998123 8.150607 8.471371 7.718928 6.494564 45 H 5.340413 6.428748 6.725362 6.024587 4.850986 46 H 6.463009 7.449938 7.320319 6.160269 4.928901 47 H 6.816719 7.973823 8.116456 7.143509 5.827425 48 H 7.844762 8.946898 8.939114 7.825564 6.543413 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824874 2.428751 1.385026 0.000000 30 C 2.442889 2.786029 2.381065 1.390394 0.000000 31 C 1.394833 2.379002 2.720768 2.393900 1.384248 32 H 5.569013 5.504475 6.286928 7.056176 7.107678 33 H 3.042102 3.525302 3.900286 3.889622 3.446319 34 H 3.197065 3.608709 4.993198 5.876814 5.635320 35 H 2.757497 4.039229 4.997821 5.054435 4.098320 36 H 7.296720 8.317392 9.605965 10.030516 9.207550 37 H 8.305236 9.120680 10.489328 11.129287 10.478964 38 H 10.016298 10.601809 11.986086 12.810037 12.338674 39 H 8.136830 8.182066 9.470253 10.599961 10.572398 40 H 5.901589 6.143108 7.486711 8.491107 8.323697 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162453 43 H 3.409951 3.868944 3.377689 2.162439 1.083413 44 H 2.749633 3.988857 4.923838 4.982597 4.054685 45 H 3.461236 4.469558 5.690296 6.120800 5.429633 46 H 3.332298 3.678640 4.771940 5.477836 5.250088 47 H 4.010964 4.743613 5.668191 5.992025 5.428080 48 H 2.669205 3.205911 3.957811 4.273090 3.878561 31 32 33 34 35 31 C 0.000000 32 H 6.412128 0.000000 33 H 2.986767 4.162024 0.000000 34 H 4.435335 5.005945 4.923286 0.000000 35 H 2.822689 7.125952 4.725421 3.495770 0.000000 36 H 7.844059 8.817904 8.541754 5.242686 5.211690 37 H 9.100169 8.391471 9.217720 5.626988 6.805716 38 H 10.991589 9.111980 10.833820 7.003202 8.928570 39 H 9.426368 7.393548 9.452150 4.998783 8.072901 40 H 7.127041 6.506786 7.553154 2.756884 5.623716 41 H 3.366902 5.161808 4.103437 3.168202 4.521884 42 H 3.386795 7.816422 4.651736 6.930081 6.061912 43 H 2.135448 7.901034 3.968668 6.556969 4.570900 44 H 2.818313 5.160007 2.703236 3.631388 2.566306 45 H 4.112563 4.600471 3.799746 2.536931 3.068873 46 H 4.259877 7.383625 6.171631 2.653772 3.061276 47 H 4.434627 8.582884 6.759359 3.896684 2.513794 48 H 3.079022 7.835390 5.638517 3.748032 2.474122 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.727044 2.458057 0.000000 39 H 6.291081 4.956791 4.302384 0.000000 40 H 4.746660 4.297492 4.956272 2.472721 0.000000 41 H 8.221632 8.793486 10.070446 7.341168 5.461816 42 H 11.094484 12.212375 13.881501 11.578821 9.512823 43 H 9.716358 11.121583 13.085436 11.533461 9.241219 44 H 5.987834 7.000951 8.947028 8.243635 6.076240 45 H 4.833534 5.445023 7.240947 6.599613 4.559993 46 H 5.818565 6.900614 8.477157 6.381464 4.041130 47 H 5.393718 7.007602 8.908077 7.554453 5.156259 48 H 6.714687 8.126287 9.937615 8.086877 5.700804 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519186 0.000000 44 H 4.471390 5.979420 4.534698 0.000000 45 H 4.538830 7.175905 6.085595 1.772361 0.000000 46 H 3.518024 6.438060 6.084741 4.762077 4.408665 47 H 4.912240 6.911888 6.008863 4.910537 4.851423 48 H 3.563476 5.174658 4.577203 4.425576 4.754904 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321101 0.0729818 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5290920046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4866379270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000010 -0.000002 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 3430 1988. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 3286 3000. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 3 cycles NFock= 3 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 0.000000150 0.000001454 0.000000746 2 9 0.000000277 0.000001759 0.000001678 3 9 -0.000001634 0.000000208 -0.000000149 4 8 -0.000000448 0.000000869 -0.000001827 5 7 0.000000294 -0.000002113 0.000001598 6 7 0.000002035 -0.000000761 -0.000000249 7 7 0.000001699 -0.000001426 0.000000781 8 7 -0.000001211 0.000000198 0.000000605 9 7 -0.000000534 -0.000003193 -0.000001650 10 6 0.000001528 -0.000001423 -0.000000546 11 6 0.000002507 0.000000700 -0.000000958 12 6 0.000000890 0.000000951 0.000000141 13 6 0.000000810 -0.000000396 0.000000362 14 6 -0.000000289 0.000001477 0.000000556 15 6 -0.000001595 0.000000899 -0.000000028 16 6 0.000000186 0.000000458 0.000000347 17 6 0.000000355 0.000000270 0.000001325 18 6 -0.000000485 0.000001001 -0.000000168 19 6 -0.000000128 -0.000002205 -0.000002398 20 6 -0.000000324 -0.000000429 -0.000000376 21 6 0.000000401 -0.000000277 0.000000617 22 6 0.000000632 -0.000001285 -0.000000752 23 6 0.000000144 -0.000001861 -0.000000407 24 6 -0.000000515 -0.000001450 -0.000000840 25 6 -0.000000340 -0.000001475 -0.000001053 26 6 -0.000000071 0.000001032 -0.000000290 27 6 -0.000001191 0.000000280 0.000000325 28 6 0.000000268 -0.000000230 -0.000000695 29 6 -0.000000836 0.000000989 0.000000372 30 6 -0.000000505 0.000001490 0.000001113 31 6 0.000000528 0.000000978 0.000000466 32 1 0.000001522 -0.000002067 -0.000000585 33 1 0.000001061 0.000000145 0.000000171 34 1 -0.000000488 -0.000000777 0.000000338 35 1 -0.000000225 0.000001745 0.000000707 36 1 0.000000430 0.000000993 0.000000627 37 1 0.000000572 -0.000000148 -0.000000063 38 1 0.000000603 -0.000001449 -0.000000720 39 1 -0.000000976 -0.000002079 -0.000001504 40 1 -0.000000927 -0.000000782 -0.000000970 41 1 -0.000000889 -0.000000250 -0.000000448 42 1 -0.000000472 0.000001164 0.000000252 43 1 0.000000055 0.000001982 0.000001223 44 1 0.000000830 0.000000655 0.000000868 45 1 0.000001029 0.000000175 0.000000546 46 1 -0.000001560 0.000000948 -0.000000002 47 1 -0.000001576 0.000001783 0.000000484 48 1 -0.000001590 0.000001473 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003193 RMS 0.000001056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001522 RMS 0.000000304 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= -3.46D-11 DEPred=-3.92D-11 R= 8.82D-01 Trust test= 8.82D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00274 0.00382 0.00419 0.00579 Eigenvalues --- 0.00752 0.01230 0.01286 0.01429 0.01701 Eigenvalues --- 0.01827 0.01933 0.01981 0.02074 0.02101 Eigenvalues --- 0.02127 0.02148 0.02174 0.02203 0.02208 Eigenvalues --- 0.02235 0.02250 0.02265 0.02266 0.02340 Eigenvalues --- 0.02400 0.02442 0.02593 0.02624 0.02983 Eigenvalues --- 0.03200 0.03379 0.04377 0.04567 0.04763 Eigenvalues --- 0.05024 0.05520 0.05547 0.05601 0.05864 Eigenvalues --- 0.06190 0.06207 0.06898 0.07093 0.07462 Eigenvalues --- 0.07954 0.09146 0.09276 0.09669 0.11234 Eigenvalues --- 0.13553 0.14472 0.14718 0.15138 0.15670 Eigenvalues --- 0.15789 0.15850 0.15930 0.15995 0.15996 Eigenvalues --- 0.16031 0.16049 0.16124 0.17431 0.18217 Eigenvalues --- 0.19663 0.20146 0.20725 0.21729 0.22047 Eigenvalues --- 0.22306 0.22494 0.22853 0.22963 0.23607 Eigenvalues --- 0.23650 0.23896 0.24701 0.25004 0.25132 Eigenvalues --- 0.25251 0.25680 0.25849 0.27414 0.28363 Eigenvalues --- 0.28625 0.29551 0.29768 0.30812 0.31919 Eigenvalues --- 0.31941 0.33385 0.33870 0.34519 0.34550 Eigenvalues --- 0.34571 0.34910 0.35055 0.35314 0.35463 Eigenvalues --- 0.35501 0.35557 0.35619 0.35642 0.35730 Eigenvalues --- 0.35795 0.36027 0.36123 0.36743 0.37544 Eigenvalues --- 0.38665 0.39978 0.40880 0.41625 0.42678 Eigenvalues --- 0.42939 0.44901 0.45403 0.46051 0.46255 Eigenvalues --- 0.46621 0.47228 0.47816 0.48072 0.48227 Eigenvalues --- 0.49117 0.49696 0.50066 0.52019 0.53307 Eigenvalues --- 0.53600 0.54407 0.56170 0.59386 0.60797 Eigenvalues --- 0.63783 0.67871 1.28057 Eigenvalue 1 is 6.33D-09 Eigenvector: D19 D18 D6 D17 D5 1 -0.32144 -0.28717 0.24859 -0.24054 0.20946 D39 D7 D13 D41 D40 1 -0.19107 0.18735 0.18579 -0.17640 -0.17188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-4.98147200D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06204 0.08869 0.47903 0.03238 0.33786 Iteration 1 RMS(Cart)= 0.00001839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95544 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71296 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86213 0.00000 0.00000 0.00000 0.00000 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92736 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023 A44 2.24674 0.00000 0.00000 0.00000 0.00000 2.24674 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07664 0.00000 0.00000 0.00000 0.00000 2.07665 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 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-3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.429683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992425 7.926260 6.674480 2 9 0 -2.012822 10.810194 2.836186 3 9 0 2.405695 9.478123 -0.005466 4 8 0 1.073155 8.394347 4.464425 5 7 0 1.118381 11.165201 5.087062 6 7 0 2.145378 10.901986 5.926423 7 7 0 2.710400 12.537559 4.470293 8 7 0 -0.510283 7.358258 6.485308 9 7 0 3.788295 4.284564 11.982180 10 6 0 3.071113 11.749459 5.517621 11 6 0 1.475785 12.135510 4.227534 12 6 0 -0.105457 10.395137 5.143029 13 6 0 -0.065149 9.168715 4.190193 14 6 0 -1.364597 8.317173 4.369815 15 6 0 -1.370809 7.101477 3.431841 16 6 0 -1.497902 7.857759 5.798255 17 6 0 -2.208672 7.236060 8.038986 18 6 0 -0.890100 7.008176 7.764559 19 6 0 2.997598 4.747245 11.271069 20 6 0 0.110571 6.431331 8.681485 21 6 0 -0.107797 6.401579 10.064135 22 6 0 0.833111 5.847195 10.916913 23 6 0 2.017937 5.319330 10.391281 24 6 0 2.251959 5.351878 9.012388 25 6 0 1.301717 5.905072 8.168322 26 6 0 0.058988 9.653598 2.748378 27 6 0 1.184430 9.329544 1.992917 28 6 0 1.307930 9.805465 0.697722 29 6 0 0.345570 10.605364 0.104154 30 6 0 -0.782872 10.935011 0.846548 31 6 0 -0.904611 10.458179 2.140361 32 1 0 4.038772 11.805460 5.995658 33 1 0 0.814023 12.512956 3.461316 34 1 0 0.913088 7.954406 5.318296 35 1 0 -2.220340 8.953369 4.133341 36 1 0 -2.757001 7.022371 8.944264 37 1 0 -1.011014 6.829459 10.485058 38 1 0 0.658669 5.829552 11.986525 39 1 0 3.171170 4.943547 8.608237 40 1 0 1.476982 5.926921 7.099244 41 1 0 1.959543 8.711337 2.425290 42 1 0 0.477175 10.960379 -0.910679 43 1 0 -1.567716 11.557574 0.433973 44 1 0 -0.945213 11.045645 4.896458 45 1 0 -0.213825 10.059731 6.174860 46 1 0 -0.489627 6.482501 3.612904 47 1 0 -2.265663 6.497509 3.598670 48 1 0 -1.362905 7.423540 2.388148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899918 0.000000 3 F 8.727524 5.419659 0.000000 4 O 4.651064 4.243906 4.788545 0.000000 5 N 5.468945 3.872583 5.516997 2.840309 0.000000 6 N 5.984276 5.181565 6.105937 3.094407 1.352232 7 N 7.657985 5.287998 5.430048 4.454976 2.190501 8 N 2.553320 5.243050 7.424750 2.768524 4.370406 9 N 9.349427 12.644603 13.137286 8.987710 10.100211 10 C 7.260969 5.823977 6.008847 4.044482 2.083243 11 C 6.608346 3.982800 5.083772 3.770216 1.344628 12 C 4.095763 3.021893 5.801190 2.419254 1.447035 13 C 4.035384 2.884653 4.878972 1.403775 2.488186 14 C 2.848529 2.997894 5.891179 2.440807 3.845891 15 C 3.718147 3.810717 5.632541 2.951390 5.044767 16 C 1.733800 4.213771 7.179612 2.945737 4.276669 17 C 1.718290 6.315213 9.541092 4.988938 5.934752 18 C 2.539867 6.324927 8.794100 4.082490 5.337026 19 C 8.192383 11.533035 12.243030 7.958343 9.108433 20 C 3.986411 7.605969 9.487553 4.750115 6.028689 21 C 4.704837 8.678032 10.824954 6.059911 6.997632 22 C 6.079101 9.900951 11.617015 6.941196 7.896184 23 C 6.761244 10.172319 11.204386 6.743587 7.944693 24 C 6.292601 9.280465 9.918227 5.597335 7.105484 25 C 4.975582 7.967312 8.988675 4.468510 6.098912 26 C 5.263943 2.374410 3.622359 2.357768 2.979379 27 C 6.429024 3.622961 2.346722 2.644868 3.598295 28 C 7.599086 4.075526 1.344141 4.029197 4.599034 29 C 7.841492 3.614965 2.350916 4.942665 5.073463 30 C 6.920946 2.342438 3.607688 4.794668 4.652924 31 C 5.597125 1.355072 4.064876 3.684052 3.643545 32 H 8.058953 6.898885 6.640552 4.772342 3.124767 33 H 6.771355 3.358755 4.874650 4.246919 2.133572 34 H 4.134376 4.783027 5.735158 0.973789 3.225650 35 H 2.847535 2.274527 6.229389 3.356968 4.116897 36 H 2.454457 7.225650 10.619879 6.051559 6.860002 37 H 4.432772 8.680732 11.346384 6.560538 7.243710 38 H 6.778237 10.755108 12.655909 7.958137 8.734018 39 H 7.115187 9.726658 9.764436 5.786264 7.437848 40 H 4.914609 7.361980 7.996903 3.632291 5.622904 41 H 6.572211 4.511510 2.587583 2.245939 3.716723 42 H 8.875733 4.501293 2.595320 5.985938 6.035394 43 H 7.359360 2.554864 4.506132 5.764092 5.387050 44 H 4.133159 2.332369 6.141219 3.360036 2.075823 45 H 3.538635 3.866048 6.737699 2.712086 2.044539 46 H 4.209713 4.653208 5.518084 2.611998 5.165899 47 H 3.468446 4.386863 6.610253 3.936399 5.954361 48 H 4.613101 3.477436 4.914576 3.344815 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463507 6.423258 0.000000 9 N 9.119300 11.211700 7.625022 0.000000 10 C 1.319968 1.359453 5.748518 9.900986 0.000000 11 C 2.203669 1.320927 5.644833 11.274732 2.087685 12 C 2.436567 3.601610 3.344881 9.963653 3.473486 13 C 3.302294 4.373927 2.956933 9.970908 4.272990 14 C 4.628629 5.867482 2.474809 10.038043 5.724820 15 C 5.747206 6.876455 3.182782 10.375916 6.759060 16 C 4.749446 6.432248 1.302665 8.885524 6.008326 17 C 6.071218 8.064659 2.305075 7.760394 7.389465 18 C 5.268266 7.374949 1.379602 6.862489 6.574170 19 C 8.195874 10.345145 6.482756 1.159722 9.063033 20 C 5.631835 7.859979 2.463300 5.387842 6.859835 21 C 6.515452 8.768326 3.726289 4.831168 7.705587 22 C 7.223430 9.478612 4.871051 3.508521 8.306487 23 C 7.149633 9.361647 5.079936 2.595354 8.136849 24 C 6.351239 8.513213 4.247549 3.509865 7.335765 25 C 5.541392 7.723321 2.868384 4.832663 6.656864 26 C 4.001433 4.279276 4.422364 11.313592 4.597199 27 C 4.343784 4.330974 5.190337 11.489878 4.673232 28 C 5.407679 4.864520 6.541474 12.805137 5.488110 29 C 6.101320 5.328130 7.210777 13.888569 6.167914 30 C 5.863520 5.282294 6.683044 13.752320 6.110274 31 C 4.881973 4.777103 5.351969 12.529895 5.373981 32 H 2.099048 2.151112 6.380538 9.615875 1.080750 33 H 3.231793 2.148228 6.121211 12.213020 3.147344 34 H 3.252166 4.995471 1.934760 8.132767 4.370267 35 H 5.106050 6.105092 3.316689 10.931866 6.142786 36 H 6.942053 8.962488 3.347689 7.717863 8.249494 37 H 6.879639 9.088934 4.065509 5.634823 8.096023 38 H 8.041438 10.281084 5.828102 3.490210 9.094608 39 H 6.614179 8.660479 4.887816 3.492649 7.475450 40 H 5.154953 7.220335 2.524850 5.646465 6.240572 41 H 4.134176 4.402931 4.941115 10.689939 4.475297 42 H 7.037916 6.035698 8.285588 14.891468 6.976690 43 H 6.662122 5.962762 7.441175 14.660990 6.884696 44 H 3.260861 3.971263 4.038617 10.877764 4.124569 45 H 2.517331 4.194791 2.735365 9.115618 3.752061 46 H 5.641584 6.902103 3.003012 9.652788 6.636842 47 H 6.653956 7.874207 3.486392 10.575006 7.729588 48 H 6.076761 6.861511 4.185445 11.332849 6.940295 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343313 1.553586 0.000000 14 C 4.761061 2.549750 1.563954 0.000000 15 C 5.837612 3.921412 2.559946 1.535497 0.000000 16 C 5.441427 2.967576 2.521359 1.506410 2.487575 17 C 7.218518 4.773871 4.810723 3.917152 4.684646 18 C 6.663146 4.354261 4.257296 3.669183 4.360302 19 C 10.320550 8.892722 8.892053 8.910692 9.277870 20 C 7.364723 5.317810 5.262685 4.931838 5.495666 21 C 8.333762 6.337648 6.493231 6.137941 6.787663 22 C 9.203462 7.409616 7.555668 7.334521 7.902960 23 C 9.205760 7.603734 7.590158 7.529054 7.943139 24 C 8.337561 6.779661 6.571970 6.589835 6.879538 25 C 7.374175 5.594034 5.324020 5.230307 5.568485 26 C 3.217935 2.512225 1.526222 2.538047 3.004125 27 C 3.598867 3.566861 2.532851 3.629335 3.682938 28 C 4.232831 4.701716 3.806331 4.779297 4.686428 29 C 4.541035 5.063387 4.350674 5.133844 5.128029 30 C 4.239551 4.382933 3.849012 4.427741 4.661051 31 C 3.582739 3.107835 2.563050 3.125053 3.626666 32 H 3.131149 4.459890 5.201374 6.633845 7.613421 33 H 1.080503 2.856355 3.533858 4.814182 5.835963 34 H 4.357525 2.650532 1.924607 2.493805 3.082594 35 H 4.878138 2.751526 2.166669 1.092228 2.154833 36 H 8.142985 5.731982 5.869757 4.953876 5.684593 37 H 8.572919 6.486244 6.781748 6.303532 7.067625 38 H 10.031685 8.262075 8.512150 8.264147 8.883647 39 H 8.590064 7.243188 6.917001 7.065320 7.216738 40 H 6.840563 5.127947 4.620603 4.608433 4.789503 41 H 3.899624 3.805984 2.724602 3.871234 3.833542 42 H 5.364642 6.107891 5.433514 6.185651 6.096200 43 H 4.897757 5.066032 4.698250 5.102187 5.374271 44 H 2.737973 1.090481 2.190020 2.810301 4.228793 45 H 3.309942 1.090374 2.180577 2.760248 4.196907 46 H 6.016405 4.218719 2.780142 2.168988 1.091969 47 H 6.795658 4.716253 3.511055 2.172042 1.092416 48 H 5.800359 4.242751 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735406 6.614061 5.702772 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717052 3.035006 2.503598 3.719810 1.400103 22 C 5.972993 4.411786 3.775535 2.453634 2.420829 23 C 6.316695 5.203016 4.267148 1.435633 2.792488 24 C 5.538190 4.939118 3.764696 2.454220 2.420797 25 C 4.155487 3.756473 2.486749 3.720701 1.399683 26 C 3.866613 6.243181 5.749878 10.263722 6.751847 27 C 4.882791 7.242290 6.557764 10.505672 7.368158 28 C 6.138541 8.535953 7.911786 11.842138 8.749796 29 C 6.585629 8.990991 8.552687 12.886070 9.541928 30 C 5.873683 8.212570 7.955527 12.698465 9.081168 31 C 4.527070 6.846634 6.598055 11.454773 7.748058 32 H 6.802799 8.005321 7.101882 8.873128 7.178140 33 H 5.698872 7.611661 7.191978 11.227934 8.045569 34 H 2.460199 4.202804 3.182930 7.075773 3.778205 35 H 2.119956 4.266538 4.328864 9.791093 5.699074 36 H 3.490068 1.079748 2.208444 6.611023 2.939617 37 H 4.822923 2.753721 2.729043 4.585018 2.160864 38 H 6.859964 5.077694 4.648960 2.674669 3.403797 39 H 6.179714 5.875573 4.633400 2.675694 3.403840 40 H 3.777651 4.022562 2.686044 4.594348 2.150580 41 H 4.905040 7.145911 6.287211 9.748815 6.910652 42 H 7.650946 10.058868 9.630634 13.905054 10.613967 43 H 6.516827 8.770550 8.654114 13.589162 9.854770 44 H 3.358767 5.097524 4.952797 9.790365 6.060776 45 H 2.576697 3.927786 3.506634 8.031631 4.421956 46 H 2.771950 4.807615 4.203921 8.591818 5.104250 47 H 2.697760 4.501678 4.416739 9.467367 5.611228 48 H 3.440290 5.716855 5.413120 10.250991 6.539244 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788637 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007730 9.045050 9.002074 7.908966 6.706088 27 C 8.682590 9.585816 9.343932 8.138453 7.062322 28 C 10.065804 10.969285 10.704887 9.479414 8.427512 29 C 10.820285 11.823435 11.686058 10.516181 9.382844 30 C 10.294252 11.397785 11.422886 10.347102 9.124372 31 C 8.937399 10.065223 10.150209 9.124856 7.869878 32 H 7.934007 8.366357 8.091672 7.344527 6.857588 33 H 9.044108 10.000933 10.060919 9.174045 8.127600 34 H 5.096711 5.982578 5.822327 4.712965 3.531777 35 H 6.793289 8.061558 8.386361 7.535071 6.162635 36 H 2.942409 4.261605 5.272024 5.280612 4.280611 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407673 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872405 3.391063 2.142751 1.083570 41 H 8.243836 9.032155 8.658299 7.400090 6.425751 42 H 11.898377 12.890433 12.725159 11.535701 10.424215 43 H 11.020693 12.176388 12.284974 11.255656 10.000229 44 H 6.998106 8.150594 8.471365 7.718922 6.494557 45 H 5.340391 6.428733 6.725353 6.024578 4.850974 46 H 6.463027 7.449952 7.320330 6.160278 4.928911 47 H 6.816731 7.973831 8.116459 7.143509 5.827426 48 H 7.844773 8.946909 8.939124 7.825572 6.543421 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394832 2.379001 2.720769 2.393900 1.384248 32 H 5.569023 5.504486 6.286939 7.056188 7.107690 33 H 3.042085 3.525267 3.900244 3.889587 3.446301 34 H 3.197065 3.608708 4.993198 5.876813 5.635319 35 H 2.757495 4.039229 4.997823 5.054436 4.098320 36 H 7.296722 8.317400 9.605974 10.030520 9.207548 37 H 8.305233 9.120683 10.489331 11.129283 10.478954 38 H 10.016302 10.601819 11.986096 12.810041 12.338672 39 H 8.136842 8.182087 9.470277 10.599981 10.572412 40 H 5.901599 6.143127 7.486733 8.491125 8.323708 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409950 3.868945 3.377690 2.162440 1.083413 44 H 2.749629 3.988850 4.923828 4.982584 4.054672 45 H 3.461235 4.469556 5.690293 6.120793 5.429625 46 H 3.332303 3.678652 4.771959 5.477854 5.250102 47 H 4.010973 4.743628 5.668214 5.992049 5.428100 48 H 2.669215 3.205928 3.957837 4.273116 3.878583 31 32 33 34 35 31 C 0.000000 32 H 6.412139 0.000000 33 H 2.986760 4.162025 0.000000 34 H 4.435333 5.005930 4.923268 0.000000 35 H 2.822687 7.125948 4.725424 3.495771 0.000000 36 H 7.844056 8.817865 8.541748 5.242699 5.211693 37 H 9.100159 8.391402 9.217692 5.626998 6.805717 38 H 10.991586 9.111918 10.833799 7.003214 8.928573 39 H 9.426376 7.393521 9.452136 4.998791 8.072901 40 H 7.127047 6.506758 7.553138 2.756891 5.623714 41 H 3.366901 5.161813 4.103398 3.168201 4.521884 42 H 3.386795 7.816433 4.651698 6.930081 6.061914 43 H 2.135448 7.901044 3.968657 6.556968 4.570900 44 H 2.818303 5.160006 2.703247 3.631389 2.566304 45 H 4.112557 4.600464 3.799750 2.536933 3.068866 46 H 4.259884 7.383618 6.171618 2.653766 3.061275 47 H 4.434640 8.582878 6.759359 3.896681 2.513797 48 H 3.079037 7.835399 5.638516 3.748030 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.727046 2.458059 0.000000 39 H 6.291075 4.956791 4.302383 0.000000 40 H 4.746654 4.297492 4.956272 2.472722 0.000000 41 H 8.221643 8.793494 10.070460 7.341193 5.461839 42 H 11.094490 12.212372 13.881505 11.578844 9.512843 43 H 9.716354 11.121570 13.085430 11.533472 9.241228 44 H 5.987825 7.000929 8.947016 8.243634 6.076235 45 H 4.833519 5.444996 7.240933 6.599610 4.559982 46 H 5.818577 6.900632 8.477172 6.381470 4.041136 47 H 5.393725 7.007616 8.908086 7.554449 5.156256 48 H 6.714692 8.126298 9.937625 8.086884 5.700811 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471383 5.979405 4.534684 0.000000 45 H 4.538829 7.175897 6.085584 1.772361 0.000000 46 H 3.518036 6.438083 6.084756 4.762074 4.408657 47 H 4.912253 6.911917 6.008885 4.910538 4.851414 48 H 3.563491 5.174687 4.577226 4.425577 4.754900 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321111 0.0729819 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5297195294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4872654332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3586 3390. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000040 0.000001584 0.000000971 2 9 0.000000367 0.000001749 0.000001077 3 9 -0.000001213 -0.000000194 -0.000000517 4 8 -0.000000383 -0.000000256 -0.000000214 5 7 0.000001253 -0.000000262 0.000000162 6 7 0.000001339 -0.000001074 -0.000000337 7 7 0.000001778 -0.000000927 -0.000000053 8 7 -0.000000265 0.000000134 0.000000012 9 7 -0.000000149 -0.000002920 -0.000001901 10 6 0.000001832 -0.000001521 -0.000000217 11 6 0.000001316 -0.000000514 0.000000465 12 6 0.000000942 0.000000312 0.000000546 13 6 -0.000000010 0.000000566 0.000000260 14 6 -0.000000507 0.000001027 0.000000427 15 6 -0.000001469 0.000001330 0.000000345 16 6 -0.000000263 0.000001045 0.000000512 17 6 0.000000091 0.000000894 0.000000467 18 6 -0.000000046 0.000000143 0.000000172 19 6 0.000000032 -0.000002596 -0.000001246 20 6 -0.000000072 -0.000000498 -0.000000338 21 6 0.000000251 -0.000000599 -0.000000375 22 6 0.000000125 -0.000001233 -0.000000579 23 6 -0.000000229 -0.000001746 -0.000001189 24 6 -0.000000560 -0.000001622 -0.000001337 25 6 -0.000000559 -0.000000920 -0.000000810 26 6 -0.000000184 0.000000755 0.000000319 27 6 -0.000000636 0.000000155 -0.000000169 28 6 -0.000000872 0.000000399 -0.000000016 29 6 -0.000000603 0.000000992 0.000000344 30 6 -0.000000158 0.000001389 0.000000847 31 6 -0.000000015 0.000001281 0.000000688 32 1 0.000001944 -0.000002019 -0.000000571 33 1 0.000001524 0.000000129 0.000000657 34 1 -0.000000242 -0.000000285 -0.000000308 35 1 -0.000000218 0.000001496 0.000000905 36 1 0.000000303 0.000000936 0.000000732 37 1 0.000000687 -0.000000256 0.000000107 38 1 0.000000633 -0.000001385 -0.000000554 39 1 -0.000000835 -0.000002018 -0.000001519 40 1 -0.000000831 -0.000000844 -0.000000802 41 1 -0.000000850 -0.000000325 -0.000000461 42 1 -0.000000743 0.000001026 0.000000405 43 1 0.000000010 0.000001891 0.000001146 44 1 0.000001178 0.000000694 0.000000848 45 1 0.000000988 0.000000209 0.000000435 46 1 -0.000001583 0.000000732 -0.000000112 47 1 -0.000001615 0.000001706 0.000000429 48 1 -0.000001522 0.000001441 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002920 RMS 0.000000957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000107 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= -1.43D-10 DEPred=-8.43D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00264 0.00504 0.00613 0.00728 Eigenvalues --- 0.00895 0.01146 0.01426 0.01551 0.01657 Eigenvalues --- 0.01773 0.01849 0.01980 0.02058 0.02090 Eigenvalues --- 0.02137 0.02153 0.02162 0.02189 0.02208 Eigenvalues --- 0.02219 0.02237 0.02254 0.02275 0.02336 Eigenvalues --- 0.02431 0.02483 0.02595 0.02683 0.02883 Eigenvalues --- 0.03407 0.03702 0.04525 0.04794 0.04986 Eigenvalues --- 0.05163 0.05463 0.05545 0.05717 0.05765 Eigenvalues --- 0.05951 0.06690 0.07020 0.07571 0.08411 Eigenvalues --- 0.08946 0.09200 0.10092 0.10158 0.11841 Eigenvalues --- 0.12696 0.14196 0.14514 0.15060 0.15569 Eigenvalues --- 0.15799 0.15849 0.15896 0.15932 0.16001 Eigenvalues --- 0.16030 0.16073 0.16156 0.17155 0.17672 Eigenvalues --- 0.19128 0.19740 0.21237 0.21703 0.21873 Eigenvalues --- 0.22121 0.22327 0.22901 0.23215 0.23454 Eigenvalues --- 0.23612 0.24025 0.24729 0.24892 0.25058 Eigenvalues --- 0.25284 0.25844 0.26641 0.27648 0.28468 Eigenvalues --- 0.29148 0.29629 0.30705 0.31823 0.32077 Eigenvalues --- 0.32763 0.33379 0.33874 0.34460 0.34535 Eigenvalues --- 0.34699 0.34803 0.35018 0.35345 0.35416 Eigenvalues --- 0.35458 0.35516 0.35569 0.35607 0.35769 Eigenvalues --- 0.35894 0.35985 0.36405 0.36555 0.38624 Eigenvalues --- 0.39400 0.40120 0.41549 0.42335 0.42759 Eigenvalues --- 0.44059 0.44732 0.45952 0.46115 0.46329 Eigenvalues --- 0.46986 0.47096 0.47651 0.47874 0.48435 Eigenvalues --- 0.49331 0.49682 0.50138 0.52227 0.52982 Eigenvalues --- 0.53843 0.54874 0.56330 0.60258 0.61784 Eigenvalues --- 0.67573 0.72164 1.27252 Eigenvalue 1 is 3.77D-08 Eigenvector: D6 D5 D7 D13 D35 1 0.29278 0.27435 0.25158 0.18770 0.17960 D12 D33 D66 D34 D68 1 0.16961 0.16932 0.16820 0.16525 0.15592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-6.69896437D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.68777 0.22669 -0.21761 0.16618 0.13696 Iteration 1 RMS(Cart)= 0.00004436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00001 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00001 0.00001 1.84020 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 -0.00001 -0.00001 2.73449 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 -0.00001 -0.00001 2.46167 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19155 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04186 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93586 R19 2.06071 0.00000 0.00000 0.00001 0.00001 2.06072 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00000 -0.00001 -0.00002 2.95543 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00001 0.00001 2.90168 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78684 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 -0.00001 -0.00001 2.61839 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 -0.00001 -0.00001 2.61945 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 2.63368 0.00000 0.00000 -0.00001 -0.00001 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56307 A2 1.86212 0.00000 0.00000 0.00000 0.00000 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00001 0.00001 2.11151 A5 2.25693 0.00000 0.00000 -0.00001 -0.00001 2.25691 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00001 0.00001 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00002 0.00002 1.95461 A16 1.90191 0.00000 0.00000 0.00000 -0.00001 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93074 A19 1.91786 0.00000 0.00000 -0.00002 -0.00002 1.91784 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 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-3.13976 0.00000 0.00000 -0.00002 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.959584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992426 7.926251 6.674485 2 9 0 -2.012753 10.810258 2.836224 3 9 0 2.405719 9.478087 -0.005450 4 8 0 1.073156 8.394319 4.464434 5 7 0 1.118368 11.165223 5.087063 6 7 0 2.145408 10.902010 5.926374 7 7 0 2.710342 12.537607 4.470239 8 7 0 -0.510284 7.358256 6.485312 9 7 0 3.788333 4.284641 11.982183 10 6 0 3.071111 11.749503 5.517545 11 6 0 1.475719 12.135550 4.227533 12 6 0 -0.105441 10.395123 5.143036 13 6 0 -0.065141 9.168699 4.190199 14 6 0 -1.364593 8.317179 4.369824 15 6 0 -1.370850 7.101490 3.431830 16 6 0 -1.497902 7.857748 5.798259 17 6 0 -2.208669 7.236054 8.038993 18 6 0 -0.890099 7.008171 7.764563 19 6 0 2.997614 4.747276 11.271068 20 6 0 0.110567 6.431318 8.681488 21 6 0 -0.107814 6.401542 10.064135 22 6 0 0.833092 5.847158 10.916910 23 6 0 2.017933 5.319322 10.391282 24 6 0 2.251962 5.351883 9.012390 25 6 0 1.301718 5.905068 8.168326 26 6 0 0.059008 9.653585 2.748387 27 6 0 1.184444 9.329514 1.992931 28 6 0 1.307955 9.805436 0.697738 29 6 0 0.345608 10.605348 0.104167 30 6 0 -0.782826 10.935025 0.846563 31 6 0 -0.904566 10.458201 2.140382 32 1 0 4.038788 11.805509 5.995542 33 1 0 0.813914 12.513011 3.461355 34 1 0 0.913053 7.954327 5.318278 35 1 0 -2.220321 8.953399 4.133367 36 1 0 -2.757004 7.022373 8.944269 37 1 0 -1.011041 6.829403 10.485059 38 1 0 0.658636 5.829495 11.986519 39 1 0 3.171177 4.943560 8.608240 40 1 0 1.476992 5.926921 7.099248 41 1 0 1.959543 8.711289 2.425303 42 1 0 0.477219 10.960356 -0.910669 43 1 0 -1.567659 11.557604 0.433989 44 1 0 -0.945220 11.045619 4.896495 45 1 0 -0.213782 10.059696 6.174864 46 1 0 -0.489682 6.482496 3.612879 47 1 0 -2.265717 6.497542 3.598667 48 1 0 -1.362951 7.423564 2.388139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899949 0.000000 3 F 8.727525 5.419658 0.000000 4 O 4.651060 4.243897 4.788543 0.000000 5 N 5.468955 3.872492 5.517009 2.840356 0.000000 6 N 5.984325 5.181481 6.105886 3.094432 1.352233 7 N 7.657994 5.287851 5.430032 4.455026 2.190501 8 N 2.553318 5.243050 7.424739 2.768512 4.370424 9 N 9.349421 12.644557 13.137231 8.987668 10.100188 10 C 7.261008 5.823859 6.008789 4.044518 2.083243 11 C 6.608335 3.982659 5.083812 3.770277 1.344629 12 C 4.095772 3.021847 5.801188 2.419258 1.447029 13 C 4.035387 2.884642 4.878969 1.403776 2.488205 14 C 2.848530 2.997913 5.891178 2.440803 3.845891 15 C 3.718138 3.810741 5.632546 2.951413 5.044792 16 C 1.733801 4.213791 7.179609 2.945731 4.276688 17 C 1.718293 6.315229 9.541087 4.988930 5.934765 18 C 2.539866 6.324930 8.794089 4.082478 5.337043 19 C 8.192377 11.533001 12.242988 7.958312 9.108431 20 C 3.986408 7.605965 9.487540 4.750104 6.028715 21 C 4.704832 8.678033 10.824948 6.059909 6.997672 22 C 6.079094 9.900943 11.617002 6.941189 7.896221 23 C 6.761239 10.172301 11.204362 6.743570 7.944716 24 C 6.292597 9.280446 9.918197 5.597312 7.105502 25 C 4.975582 7.967303 8.988653 4.468492 6.098936 26 C 5.263950 2.374406 3.622357 2.357766 2.979378 27 C 6.429023 3.622957 2.346724 2.644863 3.598311 28 C 7.599087 4.075524 1.344141 4.029192 4.599037 29 C 7.841499 3.614967 2.350913 4.942662 5.073447 30 C 6.920962 2.342443 3.607688 4.794668 4.652888 31 C 5.597144 1.355072 4.064874 3.684048 3.643497 32 H 8.059006 6.898766 6.640460 4.772367 3.124765 33 H 6.771321 3.358601 4.874766 4.246999 2.133577 34 H 4.134350 4.783020 5.735152 0.973794 3.225750 35 H 2.847535 2.274552 6.229394 3.356958 4.116861 36 H 2.454453 7.225662 10.619873 6.051552 6.860011 37 H 4.432768 8.680743 11.346389 6.560546 7.243761 38 H 6.778225 10.755102 12.655901 7.958135 8.734062 39 H 7.115184 9.726635 9.764400 5.786238 7.437862 40 H 4.914614 7.361975 7.996877 3.632269 5.622927 41 H 6.572200 4.511503 2.587588 2.245931 3.716763 42 H 8.875741 4.501300 2.595314 5.985935 6.035381 43 H 7.359380 2.554872 4.506132 5.764092 5.387003 44 H 4.133129 2.332324 6.141255 3.360046 2.075817 45 H 3.538654 3.866025 6.737679 2.712058 2.044535 46 H 4.209701 4.653221 5.518081 2.612025 5.165944 47 H 3.468425 4.386893 6.610266 3.936418 5.954376 48 H 4.613095 3.477459 4.914591 3.344844 5.238430 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.463553 6.423289 0.000000 9 N 9.119298 11.211726 7.625011 0.000000 10 C 1.319966 1.359452 5.748566 9.901016 0.000000 11 C 2.203671 1.320928 5.644849 11.274731 2.087687 12 C 2.436570 3.601601 3.344872 9.963604 3.473482 13 C 3.302301 4.373931 2.956924 9.970872 4.272992 14 C 4.628639 5.867469 2.474806 10.038028 5.724821 15 C 5.747240 6.876467 3.182807 10.375950 6.759086 16 C 4.749490 6.432265 1.302660 8.885510 6.008364 17 C 6.071275 8.064685 2.305074 7.760387 7.389519 18 C 5.268323 7.374986 1.379602 6.862482 6.574230 19 C 8.195899 10.345195 6.482748 1.159720 9.063091 20 C 5.631902 7.860039 2.463302 5.387836 6.859916 21 C 6.515542 8.768407 3.726292 4.831163 7.705695 22 C 7.223514 9.478699 4.871051 3.508520 8.306597 23 C 7.149690 9.361721 5.079934 2.595351 8.136936 24 C 6.351281 8.513277 4.247548 3.509859 7.335836 25 C 5.541443 7.723383 2.868386 4.832654 6.656937 26 C 4.001403 4.279244 4.422357 11.313549 4.597158 27 C 4.343750 4.330968 5.190323 11.489827 4.673195 28 C 5.407628 4.864485 6.541461 12.805083 5.488046 29 C 6.101260 5.328056 7.210768 13.888519 6.167828 30 C 5.863456 5.282189 6.683041 13.752276 6.110177 31 C 4.881910 4.777000 5.351966 12.529852 5.373890 32 H 2.099044 2.151113 6.380595 9.615926 1.080749 33 H 3.231798 2.148230 6.121219 12.213016 3.147348 34 H 3.252279 4.995586 1.934725 8.132739 4.370387 35 H 5.106030 6.105036 3.316679 10.931840 6.142751 36 H 6.942112 8.962512 3.347691 7.717871 8.249553 37 H 6.879747 9.089024 4.065516 5.634819 8.096144 38 H 8.041534 10.281183 5.828101 3.490215 9.094733 39 H 6.614207 8.660541 4.887814 3.492642 7.475511 40 H 5.154990 7.220389 2.524857 5.646453 6.240630 41 H 4.134163 4.402973 4.941095 10.689884 4.475297 42 H 7.037855 6.035622 8.285579 14.891416 6.976600 43 H 6.662053 5.962635 7.441175 14.660948 6.884587 44 H 3.260867 3.971254 4.038584 10.877698 4.124569 45 H 2.517343 4.194793 2.735338 9.115544 3.752070 46 H 5.641637 6.902144 3.003040 9.652835 6.636894 47 H 6.653990 7.874210 3.486415 10.575055 7.729613 48 H 6.076782 6.861509 4.185467 11.332883 6.940305 11 12 13 14 15 11 C 0.000000 12 C 2.523350 0.000000 13 C 3.343328 1.553589 0.000000 14 C 4.761047 2.549740 1.563946 0.000000 15 C 5.837624 3.921417 2.559952 1.535504 0.000000 16 C 5.441433 2.967581 2.521359 1.506411 2.487580 17 C 7.218518 4.773872 4.810722 3.917154 4.684656 18 C 6.663159 4.354255 4.257289 3.669182 4.360322 19 C 10.320569 8.892688 8.892027 8.910680 9.277902 20 C 7.364755 5.317805 5.262680 4.931836 5.495693 21 C 8.333808 6.337658 6.493235 6.137942 6.787684 22 C 9.203511 7.409619 7.555666 7.334518 7.902983 23 C 9.205800 7.603720 7.590146 7.529049 7.943170 24 C 8.337599 6.779641 6.571954 6.589831 6.879575 25 C 7.374214 5.594021 5.324010 5.230307 5.568522 26 C 3.217932 2.512223 1.526220 2.538046 3.004126 27 C 3.598906 3.566859 2.532846 3.629329 3.682940 28 C 4.232851 4.701712 3.806326 4.779293 4.686425 29 C 4.541014 5.063382 4.350670 5.133842 5.128020 30 C 4.239485 4.382924 3.849010 4.427746 4.661047 31 C 3.582660 3.107815 2.563046 3.125062 3.626674 32 H 3.131152 4.459887 5.201371 6.633847 7.613449 33 H 1.080505 2.856346 3.533889 4.814168 5.835976 34 H 4.357631 2.650571 1.924610 2.493772 3.082569 35 H 4.878079 2.751494 2.166654 1.092227 2.154838 36 H 8.142980 5.731981 5.869755 4.953875 5.684600 37 H 8.572970 6.486269 6.781762 6.303537 7.067640 38 H 10.031741 8.262084 8.512152 8.264143 8.883664 39 H 8.590104 7.243163 6.916981 7.065315 7.216778 40 H 6.840601 5.127932 4.620591 4.608437 4.789548 41 H 3.899702 3.805986 2.724596 3.871222 3.833544 42 H 5.364624 6.107890 5.433511 6.185650 6.096187 43 H 4.897667 5.066021 4.698249 5.102194 5.374266 44 H 2.737956 1.090485 2.190028 2.810274 4.228777 45 H 3.309936 1.090375 2.180564 2.760235 4.196906 46 H 6.016446 4.218729 2.780148 2.168985 1.091966 47 H 6.795656 4.716249 3.511058 2.172047 1.092417 48 H 5.800365 4.242754 2.824400 2.173851 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431581 0.000000 18 C 2.226557 1.365968 0.000000 19 C 7.735395 6.614053 5.702766 0.000000 20 C 3.596510 2.537568 1.474735 4.228116 0.000000 21 C 4.717052 3.034996 2.503597 3.719807 1.400103 22 C 5.972989 4.411774 3.775531 2.453634 2.420826 23 C 6.316689 5.203007 4.267143 1.435631 2.792486 24 C 5.538184 4.939112 3.764693 2.454215 2.420796 25 C 4.155484 3.756470 2.486749 3.720693 1.399684 26 C 3.866615 6.243182 5.749873 10.263691 6.751840 27 C 4.882785 7.242282 6.557750 10.505632 7.368143 28 C 6.138537 8.535948 7.911773 11.842097 8.749782 29 C 6.585629 8.990992 8.552679 12.886032 9.541918 30 C 5.873692 8.212579 7.955527 12.698435 9.081165 31 C 4.527081 6.846644 6.598055 11.454742 7.748054 32 H 6.802843 8.005394 7.101959 8.873211 7.178242 33 H 5.698867 7.611639 7.191976 11.227948 8.045587 34 H 2.460165 4.202780 3.182904 7.075753 3.778190 35 H 2.119954 4.266536 4.328855 9.791072 5.699064 36 H 3.490068 1.079748 2.208448 6.611028 2.939619 37 H 4.822927 2.753709 2.729045 4.585017 2.160867 38 H 6.859958 5.077677 4.648954 2.674675 3.403792 39 H 6.179707 5.875569 4.633397 2.675688 3.403840 40 H 3.777652 4.022567 2.686050 4.594337 2.150585 41 H 4.905026 7.145895 6.287190 9.748772 6.910631 42 H 7.650947 10.058870 9.630627 13.905016 10.613957 43 H 6.516839 8.770563 8.654117 13.589134 9.854770 44 H 3.358744 5.097488 4.952761 9.790314 6.060745 45 H 2.576698 3.927786 3.506616 8.031573 4.421933 46 H 2.771950 4.807624 4.203944 8.591861 5.104284 47 H 2.697759 4.501683 4.416758 9.467408 5.611254 48 H 3.440297 5.716866 5.413139 10.251023 6.539270 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407701 1.399551 0.000000 24 C 2.788637 2.426043 1.398990 0.000000 25 C 2.413992 2.788849 2.407820 1.386154 0.000000 26 C 8.007732 9.045046 9.002058 7.908946 6.706075 27 C 8.682584 9.585804 9.343909 8.138424 7.062300 28 C 10.065798 10.969273 10.704863 9.479385 8.427491 29 C 10.820283 11.823427 11.686038 10.516156 9.382827 30 C 10.294257 11.397783 11.422872 10.347084 9.124362 31 C 8.937402 10.065218 10.150193 9.124837 7.869868 32 H 7.934142 8.366499 8.091786 7.344618 6.857678 33 H 9.044133 10.000963 10.060950 9.174080 8.127634 34 H 5.096711 5.982578 5.822317 4.712946 3.531755 35 H 6.793281 8.061546 8.386347 7.535059 6.162628 36 H 2.942403 4.261600 5.272026 5.280618 4.280617 37 H 1.084464 2.133572 3.385827 3.872856 3.401544 38 H 2.147148 1.083887 2.157023 3.407674 3.872708 39 H 3.872612 3.407798 2.156480 1.083983 2.147766 40 H 3.395206 3.872403 3.391059 2.142746 1.083571 41 H 8.243824 9.032138 8.658272 7.400057 6.425723 42 H 11.898376 12.890425 12.725138 11.535674 10.424197 43 H 11.020700 12.176388 12.284963 11.255641 10.000223 44 H 6.998086 8.150570 8.471330 7.718886 6.494526 45 H 5.340389 6.428719 6.725316 6.024530 4.850934 46 H 6.463054 7.449983 7.320372 6.160326 4.928958 47 H 6.816746 7.973851 8.116494 7.143554 5.827469 48 H 7.844795 8.946932 8.939156 7.825610 6.543459 26 27 28 29 30 26 C 0.000000 27 C 1.393679 0.000000 28 C 2.405845 1.385382 0.000000 29 C 2.824870 2.428751 1.385026 0.000000 30 C 2.442889 2.786032 2.381068 1.390396 0.000000 31 C 1.394831 2.379000 2.720767 2.393900 1.384250 32 H 5.568971 5.504428 6.286849 7.056080 7.107579 33 H 3.042125 3.525367 3.900335 3.889626 3.446266 34 H 3.197062 3.608701 4.993190 5.876807 5.635317 35 H 2.757494 4.039227 4.997825 5.054441 4.098330 36 H 7.296722 8.317392 9.605968 10.030519 9.207555 37 H 8.305245 9.120688 10.489337 11.129294 10.478970 38 H 10.016301 10.601811 11.986088 12.810037 12.338673 39 H 8.136817 8.182054 9.470242 10.599950 10.572389 40 H 5.901584 6.143101 7.486708 8.491105 8.323698 41 H 2.145771 1.081631 2.146208 3.402928 3.867558 42 H 3.907844 3.404513 2.147308 1.083164 2.162457 43 H 3.409952 3.868948 3.377693 2.162443 1.083414 44 H 2.749654 3.988881 4.923862 4.982617 4.054694 45 H 3.461225 4.469537 5.690276 6.120785 5.429622 46 H 3.332298 3.678647 4.771948 5.477836 5.250090 47 H 4.010976 4.743634 5.668218 5.992046 5.428102 48 H 2.669221 3.205941 3.957842 4.273108 3.878577 31 32 33 34 35 31 C 0.000000 32 H 6.412040 0.000000 33 H 2.986702 4.162029 0.000000 34 H 4.435330 5.006047 4.923372 0.000000 35 H 2.822699 7.125916 4.725359 3.495740 0.000000 36 H 7.844063 8.817946 8.541716 5.242678 5.211686 37 H 9.100173 8.391554 9.217716 5.627008 6.805712 38 H 10.991585 9.112079 10.833833 7.003219 8.928559 39 H 9.426353 7.393597 9.452180 4.998768 8.072890 40 H 7.127038 6.506824 7.553179 2.756856 5.623713 41 H 3.366898 5.161789 4.103530 3.168191 4.521876 42 H 3.386798 7.816316 4.651740 6.930075 6.061922 43 H 2.135452 7.900923 3.968581 6.556967 4.570913 44 H 2.818310 5.160008 2.703224 3.631414 2.566248 45 H 4.112546 4.600475 3.799742 2.536942 3.068844 46 H 4.259884 7.383671 6.171664 2.653740 3.061272 47 H 4.434653 8.582908 6.759352 3.896648 2.513802 48 H 3.079046 7.835406 5.638529 3.748016 2.474127 36 37 38 39 40 36 H 0.000000 37 H 2.336591 0.000000 38 H 4.727033 2.458052 0.000000 39 H 6.291082 4.956794 4.302384 0.000000 40 H 4.746666 4.297499 4.956270 2.472715 0.000000 41 H 8.221628 8.793494 10.070449 7.341154 5.461806 42 H 11.094490 12.212383 13.881502 11.578811 9.512822 43 H 9.716364 11.121588 13.085433 11.533452 9.241221 44 H 5.987783 7.000919 8.946997 8.243597 6.076208 45 H 4.833520 5.445016 7.240929 6.599554 4.559937 46 H 5.818585 6.900653 8.477198 6.381523 4.041193 47 H 5.393725 7.007620 8.908097 7.554501 5.156311 48 H 6.714699 8.126315 9.937644 8.086927 5.700857 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950555 2.519193 0.000000 44 H 4.471413 5.979444 4.534701 0.000000 45 H 4.538804 7.175893 6.085586 1.772364 0.000000 46 H 3.518033 6.438060 6.084743 4.762066 4.408656 47 H 4.912258 6.911911 6.008885 4.910506 4.851409 48 H 3.563507 5.174675 4.577215 4.425566 4.754900 46 47 48 46 H 0.000000 47 H 1.776155 0.000000 48 H 1.774316 1.771407 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321106 0.0729819 0.0655299 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5306080220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4881538934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000041 -0.000007 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1332 710. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 4 cycles NFock= 4 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 0.000000594 0.000001303 0.000001213 2 9 -0.000000597 0.000001095 0.000000015 3 9 -0.000001247 -0.000000779 -0.000000256 4 8 -0.000001329 -0.000002607 0.000003070 5 7 0.000003097 -0.000000375 -0.000003384 6 7 -0.000000564 -0.000002207 0.000000217 7 7 -0.000000099 0.000000993 0.000000204 8 7 0.000002987 -0.000003086 0.000001787 9 7 0.000001783 -0.000004775 -0.000000133 10 6 0.000002410 -0.000001902 -0.000001457 11 6 0.000004308 -0.000000095 0.000000361 12 6 -0.000004554 -0.000001063 0.000005700 13 6 0.000004640 0.000003277 0.000000786 14 6 -0.000004428 -0.000001547 -0.000002214 15 6 -0.000002498 0.000005084 0.000001727 16 6 -0.000003605 0.000004905 -0.000001528 17 6 -0.000002765 0.000002243 -0.000001726 18 6 0.000000419 -0.000000726 0.000001526 19 6 -0.000001415 -0.000001918 -0.000001487 20 6 0.000001579 -0.000001464 -0.000000770 21 6 -0.000002129 0.000000707 -0.000002008 22 6 0.000001199 -0.000001605 0.000001424 23 6 -0.000000040 -0.000001251 -0.000002041 24 6 0.000000418 -0.000003143 0.000000208 25 6 -0.000002579 0.000000885 -0.000002927 26 6 -0.000001170 0.000001918 0.000002100 27 6 0.000000302 -0.000000459 -0.000002687 28 6 -0.000000574 0.000000750 -0.000000436 29 6 -0.000001541 0.000001927 0.000000066 30 6 0.000000262 0.000000747 0.000002557 31 6 -0.000000968 0.000001578 -0.000002042 32 1 0.000002333 -0.000001640 -0.000000681 33 1 0.000002634 -0.000001272 0.000001575 34 1 0.000001134 0.000002797 -0.000003094 35 1 -0.000001250 0.000001174 0.000000530 36 1 0.000001083 0.000000403 0.000001021 37 1 0.000001894 -0.000000647 -0.000000504 38 1 0.000001387 -0.000001243 -0.000000286 39 1 -0.000000655 -0.000001612 -0.000001375 40 1 -0.000001480 -0.000000511 -0.000000259 41 1 -0.000000109 -0.000000813 -0.000000238 42 1 -0.000000937 0.000000901 0.000001351 43 1 0.000000531 0.000001783 0.000001375 44 1 0.000003350 -0.000001326 0.000001015 45 1 0.000000667 0.000001255 0.000000195 46 1 0.000000229 -0.000001045 -0.000000271 47 1 -0.000001172 0.000002051 0.000000282 48 1 -0.000001532 0.000001335 0.000001496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005700 RMS 0.000001927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005002 RMS 0.000001030 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 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 DE= 9.06D-10 DEPred=-2.96D-11 R=-3.06D+01 Trust test=-3.06D+01 RLast= 2.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00249 0.00360 0.00495 0.00765 Eigenvalues --- 0.00799 0.00966 0.01122 0.01375 0.01670 Eigenvalues --- 0.01810 0.01894 0.01978 0.02006 0.02107 Eigenvalues --- 0.02120 0.02148 0.02173 0.02190 0.02203 Eigenvalues --- 0.02224 0.02237 0.02249 0.02267 0.02290 Eigenvalues --- 0.02335 0.02439 0.02547 0.02611 0.02669 Eigenvalues --- 0.03060 0.03293 0.04419 0.04825 0.04872 Eigenvalues --- 0.05025 0.05237 0.05468 0.05604 0.05646 Eigenvalues --- 0.05918 0.06279 0.06612 0.07099 0.07676 Eigenvalues --- 0.08134 0.08420 0.09443 0.09833 0.11376 Eigenvalues --- 0.12811 0.14137 0.14602 0.15086 0.15335 Eigenvalues --- 0.15722 0.15888 0.15927 0.15985 0.15994 Eigenvalues --- 0.16023 0.16076 0.16141 0.16976 0.17413 Eigenvalues --- 0.18913 0.19996 0.20876 0.21429 0.21745 Eigenvalues --- 0.22021 0.22438 0.22942 0.23322 0.23607 Eigenvalues --- 0.24115 0.24429 0.24590 0.24849 0.24981 Eigenvalues --- 0.25335 0.25609 0.26027 0.27050 0.28552 Eigenvalues --- 0.29254 0.29565 0.30056 0.31308 0.31758 Eigenvalues --- 0.32214 0.33041 0.33847 0.34456 0.34521 Eigenvalues --- 0.34608 0.34812 0.34948 0.35331 0.35417 Eigenvalues --- 0.35485 0.35516 0.35567 0.35641 0.35723 Eigenvalues --- 0.35854 0.36016 0.36313 0.36898 0.37635 Eigenvalues --- 0.38991 0.40186 0.40648 0.41492 0.41894 Eigenvalues --- 0.42776 0.43990 0.45867 0.46032 0.46669 Eigenvalues --- 0.46789 0.47401 0.47816 0.47894 0.48114 Eigenvalues --- 0.48378 0.49312 0.49977 0.51447 0.53238 Eigenvalues --- 0.53847 0.55040 0.56023 0.60383 0.60624 Eigenvalues --- 0.65979 0.68514 1.27707 Eigenvalue 1 is 2.00D-08 Eigenvector: D76 D75 D74 D73 D18 1 -0.36783 -0.34888 -0.33051 -0.31156 0.24588 D19 D17 D65 D67 D15 1 0.24214 0.23266 0.16049 0.15926 0.15874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-5.16226376D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02042 0.40396 0.12512 0.21612 0.23437 Iteration 1 RMS(Cart)= 0.00004008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 -0.00001 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84020 0.00000 -0.00001 0.00000 -0.00001 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73449 0.00000 0.00001 0.00000 0.00001 2.73450 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46167 0.00000 0.00001 0.00000 0.00001 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19155 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04186 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93586 0.00000 -0.00001 0.00000 0.00000 2.93585 R19 2.06072 0.00000 -0.00001 0.00000 -0.00001 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95543 0.00000 0.00002 0.00000 0.00002 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90168 0.00000 -0.00001 0.00000 -0.00001 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00001 0.00000 0.00001 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78684 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00001 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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-0.00001 0.00000 -0.00001 -0.02297 D106 3.10793 0.00000 -0.00001 0.00000 -0.00001 3.10791 D107 -3.13276 0.00000 -0.00003 0.00000 -0.00003 -3.13279 D108 -0.00188 0.00000 -0.00003 0.00000 -0.00003 -0.00191 D109 3.13954 0.00000 0.00001 0.00000 0.00001 3.13955 D110 -0.00013 0.00000 0.00001 0.00000 0.00000 -0.00013 D111 0.00399 0.00000 0.00001 0.00000 0.00001 0.00400 D112 -3.13568 0.00000 0.00001 0.00000 0.00001 -3.13567 D113 -3.14061 0.00000 -0.00002 0.00000 -0.00002 -3.14063 D114 0.00018 0.00000 -0.00001 0.00000 -0.00001 0.00017 D115 -0.00094 0.00000 -0.00002 0.00000 -0.00002 -0.00096 D116 3.13985 0.00000 -0.00001 0.00000 -0.00001 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14119 0.00000 0.00001 0.00000 0.00001 3.14119 D119 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13191 0.00000 0.00002 0.00000 0.00002 3.13193 D122 0.00084 0.00000 0.00002 0.00000 0.00002 0.00086 D123 -0.00871 0.00000 0.00002 0.00000 0.00002 -0.00869 D124 -3.13978 0.00000 0.00002 0.00000 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-8.478005D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992425 7.926261 6.674479 2 9 0 -2.012815 10.810201 2.836193 3 9 0 2.405689 9.478111 -0.005473 4 8 0 1.073158 8.394340 4.464422 5 7 0 1.118384 11.165200 5.087063 6 7 0 2.145389 10.901983 5.926414 7 7 0 2.710391 12.537574 4.470297 8 7 0 -0.510283 7.358254 6.485306 9 7 0 3.788289 4.284563 11.982184 10 6 0 3.071116 11.749465 5.517614 11 6 0 1.475777 12.135520 4.227543 12 6 0 -0.105450 10.395131 5.143032 13 6 0 -0.065145 9.168712 4.190194 14 6 0 -1.364595 8.317173 4.369814 15 6 0 -1.370811 7.101478 3.431838 16 6 0 -1.497901 7.857757 5.798253 17 6 0 -2.208673 7.236058 8.038984 18 6 0 -0.890101 7.008172 7.764557 19 6 0 2.997594 4.747247 11.271072 20 6 0 0.110570 6.431329 8.681484 21 6 0 -0.107800 6.401578 10.064133 22 6 0 0.833107 5.847196 10.916913 23 6 0 2.017936 5.319333 10.391283 24 6 0 2.251961 5.351883 9.012390 25 6 0 1.301718 5.905074 8.168322 26 6 0 0.058991 9.653598 2.748379 27 6 0 1.184428 9.329537 1.992914 28 6 0 1.307927 9.805458 0.697718 29 6 0 0.345569 10.605362 0.104154 30 6 0 -0.782869 10.935014 0.846552 31 6 0 -0.904607 10.458182 2.140365 32 1 0 4.038778 11.805468 5.995645 33 1 0 0.814007 12.512972 3.461334 34 1 0 0.913094 7.954399 5.318293 35 1 0 -2.220337 8.953370 4.133341 36 1 0 -2.757000 7.022370 8.944263 37 1 0 -1.011018 6.829456 10.485055 38 1 0 0.658664 5.829552 11.986525 39 1 0 3.171173 4.943555 8.608240 40 1 0 1.476984 5.926924 7.099245 41 1 0 1.959540 8.711326 2.425284 42 1 0 0.477173 10.960377 -0.910679 43 1 0 -1.567712 11.557581 0.433979 44 1 0 -0.945209 11.045637 4.896464 45 1 0 -0.213817 10.059725 6.174863 46 1 0 -0.489629 6.482500 3.612899 47 1 0 -2.265665 6.497511 3.598668 48 1 0 -1.362908 7.423543 2.388146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899917 0.000000 3 F 8.727521 5.419659 0.000000 4 O 4.651066 4.243906 4.788544 0.000000 5 N 5.468946 3.872576 5.517006 2.840315 0.000000 6 N 5.984284 5.181558 6.105936 3.094410 1.352232 7 N 7.657985 5.287985 5.430072 4.454992 2.190502 8 N 2.553320 5.243050 7.424749 2.768526 4.370410 9 N 9.349427 12.644600 13.137293 8.987711 10.100211 10 C 7.260975 5.823967 6.008855 4.044492 2.083243 11 C 6.608342 3.982787 5.083796 3.770231 1.344628 12 C 4.095763 3.021892 5.801195 2.419255 1.447035 13 C 4.035385 2.884653 4.878972 1.403776 2.488188 14 C 2.848530 2.997895 5.891176 2.440809 3.845893 15 C 3.718147 3.810720 5.632534 2.951390 5.044769 16 C 1.733800 4.213771 7.179610 2.945739 4.276672 17 C 1.718290 6.315211 9.541091 4.988941 5.934754 18 C 2.539866 6.324925 8.794100 4.082492 5.337028 19 C 8.192382 11.533031 12.243035 7.958344 9.108432 20 C 3.986410 7.605966 9.487554 4.750117 6.028689 21 C 4.704835 8.678027 10.824955 6.059912 6.997632 22 C 6.079100 9.900946 11.617017 6.941197 7.896183 23 C 6.761244 10.172314 11.204389 6.743587 7.944691 24 C 6.292601 9.280461 9.918228 5.597333 7.105480 25 C 4.975583 7.967308 8.988675 4.468508 6.098910 26 C 5.263943 2.374410 3.622359 2.357768 2.979379 27 C 6.429023 3.622961 2.346722 2.644868 3.598302 28 C 7.599084 4.075526 1.344141 4.029196 4.599040 29 C 7.841489 3.614965 2.350916 4.942665 5.073465 30 C 6.920944 2.342438 3.607688 4.794668 4.652922 31 C 5.597124 1.355072 4.064876 3.684052 3.643542 32 H 8.058962 6.898874 6.640557 4.772351 3.124767 33 H 6.771347 3.358742 4.874689 4.246937 2.133572 34 H 4.134381 4.783029 5.735157 0.973789 3.225656 35 H 2.847535 2.274529 6.229386 3.356969 4.116897 36 H 2.454458 7.225649 10.619878 6.051562 6.860003 37 H 4.432769 8.680727 11.346385 6.560540 7.243711 38 H 6.778235 10.755103 12.655912 7.958139 8.734018 39 H 7.115188 9.726654 9.764437 5.786261 7.437843 40 H 4.914610 7.361977 7.996902 3.632287 5.622900 41 H 6.572210 4.511510 2.587583 2.245938 3.716734 42 H 8.875730 4.501293 2.595320 5.985938 6.035397 43 H 7.359357 2.554863 4.506132 5.764092 5.387046 44 H 4.133151 2.332366 6.141225 3.360036 2.075822 45 H 3.538636 3.866047 6.737703 2.712088 2.044540 46 H 4.209715 4.653210 5.518076 2.611997 5.165902 47 H 3.468446 4.386866 6.610246 3.936398 5.954362 48 H 4.613101 3.477438 4.914568 3.344815 5.238412 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463516 6.423267 0.000000 9 N 9.119305 11.211713 7.625022 0.000000 10 C 1.319967 1.359453 5.748529 9.900998 0.000000 11 C 2.203669 1.320927 5.644839 11.274737 2.087685 12 C 2.436568 3.601610 3.344879 9.963646 3.473486 13 C 3.302294 4.373933 2.956932 9.970907 4.272992 14 C 4.628632 5.867486 2.474809 10.038044 5.724824 15 C 5.747208 6.876463 3.182783 10.375921 6.759065 16 C 4.749453 6.432253 1.302665 8.885523 6.008334 17 C 6.071228 8.064663 2.305076 7.760393 7.389474 18 C 5.268276 7.374956 1.379602 6.862489 6.574181 19 C 8.195877 10.345155 6.482756 1.159722 9.063043 20 C 5.631843 7.859988 2.463300 5.387842 6.859846 21 C 6.515461 8.768333 3.726289 4.831168 7.705598 22 C 7.223437 9.478619 4.871051 3.508521 8.306498 23 C 7.149635 9.361655 5.079936 2.595355 8.136857 24 C 6.351238 8.513221 4.247548 3.509865 7.335771 25 C 5.541393 7.723329 2.868383 4.832663 6.656871 26 C 4.001428 4.279281 4.422364 11.313592 4.597197 27 C 4.343783 4.330991 5.190337 11.489882 4.673238 28 C 5.407676 4.864536 6.541473 12.805141 5.488114 29 C 6.101315 5.328136 7.210777 13.888572 6.167912 30 C 5.863513 5.282291 6.683043 13.752320 6.110267 31 C 4.881967 4.777098 5.351968 12.529894 5.373975 32 H 2.099047 2.151111 6.380551 9.615893 1.080750 33 H 3.231793 2.148228 6.121215 12.213024 3.147344 34 H 3.252170 4.995485 1.934764 8.132766 4.370276 35 H 5.106052 6.105091 3.316688 10.931866 6.142788 36 H 6.942062 8.962490 3.347690 7.717860 8.249503 37 H 6.879651 9.088940 4.065508 5.634823 8.096035 38 H 8.041446 10.281091 5.828102 3.490210 9.094620 39 H 6.614174 8.660487 4.887815 3.492649 7.475453 40 H 5.154950 7.220343 2.524848 5.646466 6.240577 41 H 4.134178 4.402957 4.941114 10.689944 4.475310 42 H 7.037911 6.035703 8.285587 14.891471 6.976687 43 H 6.662114 5.962752 7.441174 14.660988 6.884685 44 H 3.260863 3.971260 4.038610 10.877755 4.124569 45 H 2.517335 4.194791 2.735364 9.115609 3.752064 46 H 5.641586 6.902114 3.003014 9.652795 6.636849 47 H 6.653959 7.874213 3.486391 10.575011 7.729593 48 H 6.076761 6.861518 4.185445 11.332854 6.940298 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343319 1.553586 0.000000 14 C 4.761064 2.549750 1.563955 0.000000 15 C 5.837618 3.921412 2.559946 1.535497 0.000000 16 C 5.441430 2.967576 2.521359 1.506410 2.487575 17 C 7.218517 4.773869 4.810723 3.917152 4.684647 18 C 6.663148 4.354258 4.257295 3.669183 4.360303 19 C 10.320553 8.892714 8.892051 8.910692 9.277874 20 C 7.364726 5.317804 5.262684 4.931837 5.495668 21 C 8.333763 6.337642 6.493229 6.137940 6.787665 22 C 9.203463 7.409610 7.555666 7.334520 7.902963 23 C 9.205761 7.603725 7.590155 7.529053 7.943143 24 C 8.337563 6.779652 6.571966 6.589835 6.879543 25 C 7.374178 5.594025 5.324017 5.230307 5.568489 26 C 3.217942 2.512226 1.526222 2.538047 3.004125 27 C 3.598887 3.566865 2.532851 3.629333 3.682933 28 C 4.232850 4.701719 3.806331 4.779294 4.686422 29 C 4.541045 5.063389 4.350675 5.133841 5.128025 30 C 4.239552 4.382935 3.849012 4.427740 4.661049 31 C 3.582737 3.107835 2.563050 3.125053 3.626666 32 H 3.131149 4.459891 5.201376 6.633850 7.613427 33 H 1.080503 2.856354 3.533867 4.814185 5.835971 34 H 4.357536 2.650533 1.924608 2.493809 3.082597 35 H 4.878136 2.751527 2.166670 1.092228 2.154833 36 H 8.142982 5.731980 5.869757 4.953876 5.684594 37 H 8.572919 6.486240 6.781746 6.303530 7.067624 38 H 10.031686 8.262069 8.512149 8.264146 8.883649 39 H 8.590067 7.243177 6.916997 7.065320 7.216743 40 H 6.840566 5.127938 4.620599 4.608433 4.789507 41 H 3.899650 3.805988 2.724602 3.871231 3.833536 42 H 5.364652 6.107894 5.433514 6.185648 6.096196 43 H 4.897751 5.066032 4.698250 5.102186 5.374271 44 H 2.737969 1.090480 2.190018 2.810296 4.228789 45 H 3.309941 1.090373 2.180577 2.760250 4.196908 46 H 6.016414 4.218718 2.780142 2.168988 1.091969 47 H 6.795662 4.716252 3.511055 2.172041 1.092416 48 H 5.800365 4.242751 2.824390 2.173841 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735406 6.614061 5.702772 0.000000 20 C 3.596512 2.537574 1.474736 4.228121 0.000000 21 C 4.717051 3.035005 2.503598 3.719810 1.400103 22 C 5.972993 4.411785 3.775535 2.453634 2.420829 23 C 6.316695 5.203015 4.267147 1.435633 2.792488 24 C 5.538190 4.939118 3.764696 2.454221 2.420797 25 C 4.155486 3.756473 2.486749 3.720701 1.399683 26 C 3.866613 6.243181 5.749878 10.263721 6.751846 27 C 4.882790 7.242289 6.557764 10.505674 7.368159 28 C 6.138540 8.535952 7.911785 11.842140 8.749796 29 C 6.585627 8.990989 8.552686 12.886071 9.541927 30 C 5.873681 8.212568 7.955525 12.698465 9.081167 31 C 4.527069 6.846633 6.598054 11.454771 7.748056 32 H 6.802809 8.005335 7.101897 8.873144 7.178156 33 H 5.698872 7.611655 7.191977 11.227937 8.045569 34 H 2.460203 4.202809 3.182933 7.075772 3.778207 35 H 2.119956 4.266538 4.328863 9.791093 5.699073 36 H 3.490069 1.079748 2.208443 6.611020 2.939616 37 H 4.822922 2.753719 2.729042 4.585018 2.160864 38 H 6.859963 5.077692 4.648960 2.674669 3.403797 39 H 6.179713 5.875574 4.633400 2.675694 3.403840 40 H 3.777650 4.022563 2.686044 4.594349 2.150580 41 H 4.905039 7.145911 6.287211 9.748818 6.910653 42 H 7.650944 10.058866 9.630632 13.905056 10.613966 43 H 6.516825 8.770547 8.654112 13.589160 9.854767 44 H 3.358761 5.097515 4.952788 9.790355 6.060766 45 H 2.576698 3.927785 3.506631 8.031621 4.421950 46 H 2.771952 4.807618 4.203924 8.591825 5.104255 47 H 2.697759 4.501678 4.416739 9.467371 5.611230 48 H 3.440290 5.716855 5.413120 10.250996 6.539245 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413992 2.788852 2.407824 1.386157 0.000000 26 C 8.007729 9.045049 9.002072 7.908964 6.706086 27 C 8.682591 9.585817 9.343933 8.138452 7.062321 28 C 10.065804 10.969286 10.704888 9.479414 8.427512 29 C 10.820284 11.823435 11.686058 10.516180 9.382843 30 C 10.294250 11.397783 11.422884 10.347099 9.124370 31 C 8.937396 10.065220 10.150206 9.124853 7.869875 32 H 7.934024 8.366374 8.091686 7.344537 6.857600 33 H 9.044104 10.000930 10.060919 9.174047 8.127603 34 H 5.096713 5.982579 5.822326 4.712962 3.531774 35 H 6.793288 8.061557 8.386360 7.535070 6.162634 36 H 2.942406 4.261603 5.272022 5.280612 4.280611 37 H 1.084462 2.133574 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391064 2.142752 1.083570 41 H 8.243837 9.032157 8.658301 7.400090 6.425751 42 H 11.898376 12.890433 12.725159 11.535700 10.424214 43 H 11.020689 12.176385 12.284971 11.255653 10.000227 44 H 6.998096 8.150583 8.471353 7.718910 6.494546 45 H 5.340385 6.428725 6.725343 6.024567 4.850964 46 H 6.463031 7.449958 7.320337 6.160285 4.928917 47 H 6.816732 7.973833 8.116463 7.143514 5.827430 48 H 7.844774 8.946911 8.939128 7.825577 6.543425 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384248 32 H 5.569021 5.504489 6.286940 7.056183 7.107682 33 H 3.042100 3.525298 3.900277 3.889610 3.446310 34 H 3.197065 3.608708 4.993197 5.876813 5.635320 35 H 2.757495 4.039227 4.997820 5.054433 4.098318 36 H 7.296722 8.317400 9.605973 10.030518 9.207546 37 H 8.305231 9.120683 10.489331 11.129282 10.478951 38 H 10.016301 10.601820 11.986097 12.810040 12.338670 39 H 8.136840 8.182087 9.470277 10.599981 10.572410 40 H 5.901596 6.143125 7.486731 8.491124 8.323706 41 H 2.145775 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409950 3.868945 3.377691 2.162440 1.083413 44 H 2.749630 3.988854 4.923833 4.982588 4.054674 45 H 3.461236 4.469559 5.690296 6.120795 5.429627 46 H 3.332302 3.678646 4.771953 5.477849 5.250100 47 H 4.010973 4.743623 5.668208 5.992045 5.428099 48 H 2.669215 3.205923 3.957831 4.273112 3.878581 31 32 33 34 35 31 C 0.000000 32 H 6.412131 0.000000 33 H 2.986764 4.162025 0.000000 34 H 4.435335 5.005940 4.923282 0.000000 35 H 2.822686 7.125950 4.725421 3.495775 0.000000 36 H 7.844055 8.817878 8.541739 5.242702 5.211693 37 H 9.100156 8.391421 9.217686 5.627001 6.805714 38 H 10.991583 9.111936 10.833795 7.003216 8.928572 39 H 9.426373 7.393527 9.452140 4.998786 8.072901 40 H 7.127045 6.506766 7.553143 2.756885 5.623713 41 H 3.366901 5.161824 4.103433 3.168200 4.521882 42 H 3.386795 7.816427 4.651721 6.930081 6.061911 43 H 2.135448 7.901032 3.968656 6.556969 4.570898 44 H 2.818304 5.160006 2.703241 3.631388 2.566299 45 H 4.112558 4.600467 3.799747 2.536934 3.068869 46 H 4.259883 7.383626 6.171631 2.653768 3.061275 47 H 4.434641 8.582885 6.759364 3.896683 2.513796 48 H 3.079037 7.835402 5.638526 3.748033 2.474118 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.727043 2.458060 0.000000 39 H 6.291075 4.956791 4.302383 0.000000 40 H 4.746654 4.297492 4.956273 2.472723 0.000000 41 H 8.221643 8.793496 10.070463 7.341192 5.461837 42 H 11.094488 12.212370 13.881505 11.578844 9.512841 43 H 9.716351 11.121565 13.085426 11.533470 9.241225 44 H 5.987816 7.000919 8.947006 8.243621 6.076223 45 H 4.833517 5.444991 7.240926 6.599597 4.559971 46 H 5.818580 6.900635 8.477177 6.381478 4.041143 47 H 5.393726 7.007614 8.908087 7.554456 5.156261 48 H 6.714693 8.126297 9.937627 8.086891 5.700816 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519189 0.000000 44 H 4.471388 5.979411 4.534685 0.000000 45 H 4.538833 7.175900 6.085585 1.772360 0.000000 46 H 3.518028 6.438078 6.084755 4.762070 4.408658 47 H 4.912246 6.911913 6.008885 4.910532 4.851415 48 H 3.563485 5.174683 4.577225 4.425573 4.754901 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321109 0.0729818 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5292574649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4868033912 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000045 0.000005 -0.000016 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2405 73. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1618 1401. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000133 0.000001495 0.000000773 2 9 0.000000378 0.000001744 0.000001129 3 9 -0.000001426 -0.000000087 -0.000000406 4 8 -0.000000574 -0.000000087 0.000000007 5 7 0.000001410 -0.000000093 -0.000000073 6 7 0.000001130 -0.000001248 -0.000000217 7 7 0.000001379 -0.000001251 -0.000000078 8 7 -0.000000393 0.000000301 0.000000148 9 7 -0.000000441 -0.000002750 -0.000002094 10 6 0.000001876 -0.000001255 -0.000000243 11 6 0.000001630 -0.000000375 0.000000569 12 6 0.000000853 0.000000213 0.000000457 13 6 0.000000008 0.000000214 0.000000135 14 6 -0.000000287 0.000001075 0.000000765 15 6 -0.000001170 0.000001323 0.000000230 16 6 -0.000000420 0.000001069 0.000000343 17 6 0.000000198 0.000000912 0.000000571 18 6 0.000000072 0.000000129 0.000000235 19 6 0.000000381 -0.000002720 -0.000001137 20 6 0.000000097 -0.000000396 -0.000000172 21 6 0.000000495 -0.000000809 -0.000000405 22 6 0.000000080 -0.000001155 -0.000000895 23 6 -0.000000350 -0.000001760 -0.000001267 24 6 -0.000000665 -0.000001669 -0.000001220 25 6 -0.000000606 -0.000000863 -0.000000551 26 6 -0.000000400 0.000000551 0.000000433 27 6 -0.000000613 0.000000189 -0.000000003 28 6 -0.000000692 0.000000431 -0.000000308 29 6 -0.000000515 0.000000926 0.000000418 30 6 -0.000000101 0.000001432 0.000000816 31 6 0.000000080 0.000001301 0.000000753 32 1 0.000001999 -0.000002105 -0.000000594 33 1 0.000001529 0.000000015 0.000000621 34 1 -0.000000421 -0.000000144 -0.000000514 35 1 -0.000000166 0.000001588 0.000000892 36 1 0.000000256 0.000000996 0.000000620 37 1 0.000000654 -0.000000181 0.000000181 38 1 0.000000626 -0.000001378 -0.000000509 39 1 -0.000000841 -0.000002094 -0.000001530 40 1 -0.000000804 -0.000000951 -0.000000807 41 1 -0.000000852 -0.000000287 -0.000000503 42 1 -0.000000752 0.000001076 0.000000419 43 1 0.000000014 0.000001908 0.000001088 44 1 0.000001071 0.000000969 0.000000788 45 1 0.000001132 0.000000030 0.000000556 46 1 -0.000001741 0.000000810 -0.000000126 47 1 -0.000001728 0.000001588 0.000000448 48 1 -0.000001527 0.000001371 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002750 RMS 0.000000965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000490 RMS 0.000000102 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 63 64 65 66 67 68 DE= -8.05D-10 DEPred=-8.48D-10 R= 9.50D-01 Trust test= 9.50D-01 RLast= 2.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00388 0.00426 0.00596 0.00686 Eigenvalues --- 0.01041 0.01193 0.01459 0.01612 0.01736 Eigenvalues --- 0.01853 0.01925 0.01967 0.02049 0.02105 Eigenvalues --- 0.02132 0.02154 0.02175 0.02198 0.02202 Eigenvalues --- 0.02221 0.02237 0.02244 0.02278 0.02384 Eigenvalues --- 0.02439 0.02548 0.02662 0.02707 0.03273 Eigenvalues --- 0.03611 0.03810 0.04427 0.04557 0.04673 Eigenvalues --- 0.04963 0.05254 0.05574 0.05729 0.05924 Eigenvalues --- 0.06206 0.06452 0.06870 0.07358 0.07914 Eigenvalues --- 0.09056 0.09390 0.09912 0.10625 0.11974 Eigenvalues --- 0.12890 0.13835 0.14311 0.14600 0.15569 Eigenvalues --- 0.15791 0.15907 0.15941 0.15971 0.16001 Eigenvalues --- 0.16051 0.16080 0.16323 0.16884 0.17808 Eigenvalues --- 0.19026 0.20571 0.20765 0.20902 0.21881 Eigenvalues --- 0.22497 0.22876 0.23063 0.23221 0.23538 Eigenvalues --- 0.23880 0.24683 0.24748 0.24906 0.25151 Eigenvalues --- 0.25296 0.25975 0.26540 0.27045 0.28194 Eigenvalues --- 0.28516 0.29409 0.30809 0.31332 0.32261 Eigenvalues --- 0.32905 0.33992 0.34224 0.34493 0.34616 Eigenvalues --- 0.34727 0.34992 0.35269 0.35338 0.35492 Eigenvalues --- 0.35525 0.35562 0.35594 0.35709 0.35769 Eigenvalues --- 0.36233 0.36405 0.36613 0.37638 0.38162 Eigenvalues --- 0.40140 0.40735 0.41142 0.42278 0.43141 Eigenvalues --- 0.43554 0.44935 0.45864 0.46080 0.46944 Eigenvalues --- 0.47079 0.47343 0.47763 0.48222 0.48539 Eigenvalues --- 0.49091 0.50228 0.52124 0.52785 0.53731 Eigenvalues --- 0.53890 0.55424 0.55782 0.60572 0.61026 Eigenvalues --- 0.66574 0.69961 1.29817 Eigenvalue 1 is 1.02D-10 Eigenvector: D60 D54 D57 D61 D62 1 -0.25288 -0.22746 -0.22433 -0.22241 -0.21201 D55 D58 D30 D56 D59 1 -0.19699 -0.19386 0.18823 -0.18659 -0.18346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-4.23552196D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.43234 0.02275 0.10038 0.13234 0.31218 Iteration 1 RMS(Cart)= 0.00003641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 -0.00001 -0.00001 2.55534 R8 2.54098 0.00000 0.00000 -0.00001 -0.00001 2.54097 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49619 0.00000 0.00000 0.00001 0.00001 2.49620 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04186 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93586 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00001 0.00001 2.95545 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61945 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86213 0.00000 0.00000 0.00000 0.00000 1.86213 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00001 0.00001 2.12261 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95459 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 -0.00001 -0.00001 1.85912 A18 1.93073 0.00000 0.00000 0.00000 0.00001 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89751 0.00000 0.00000 0.00000 0.00001 1.89752 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 -0.00001 -0.00001 1.86903 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92736 0.00000 0.00000 0.00001 0.00001 1.92738 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 -0.00001 -0.00001 1.88978 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92859 0.00000 0.00000 0.00001 0.00001 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89896 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89625 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 -0.00001 -0.00001 2.14533 A41 2.15313 0.00000 0.00000 0.00001 0.00001 2.15313 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023 A44 2.24674 0.00000 0.00000 0.00000 0.00000 2.24674 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 -0.00001 -0.00001 2.09042 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07665 0.00000 0.00000 0.00000 0.00000 2.07665 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 -0.00001 -0.00001 2.09968 A56 2.09524 0.00000 0.00000 0.00001 0.00000 2.09525 A57 2.09189 0.00000 0.00000 0.00000 0.00000 2.09190 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09789 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08838 A61 2.09505 0.00000 0.00000 0.00001 0.00001 2.09506 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09202 A66 2.09890 0.00000 0.00000 -0.00001 -0.00001 2.09889 A67 2.13989 0.00000 0.00000 0.00001 0.00001 2.13990 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 -0.00001 -0.00001 2.11863 A80 2.08308 0.00000 0.00000 0.00001 0.00001 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08403 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14107 0.00000 0.00000 -0.00001 -0.00001 3.14106 A85 3.14240 0.00000 0.00000 -0.00001 -0.00001 3.14239 D1 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D2 3.12797 0.00000 0.00000 -0.00002 -0.00002 3.12795 D3 0.00816 0.00000 0.00000 0.00001 0.00001 0.00816 D4 -3.11254 0.00000 0.00000 0.00000 0.00000 -3.11254 D5 1.25267 0.00000 0.00000 -0.00002 -0.00002 1.25265 D6 -0.86165 0.00000 0.00000 -0.00002 -0.00002 -0.86167 D7 -2.96207 0.00000 0.00000 -0.00003 -0.00003 -2.96210 D8 0.00543 0.00000 0.00000 0.00001 0.00001 0.00543 D9 3.08587 0.00000 0.00000 0.00001 0.00001 3.08587 D10 -0.00664 0.00000 0.00000 -0.00001 -0.00001 -0.00665 D11 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D12 -3.08046 0.00000 0.00000 -0.00001 -0.00001 -3.08047 D13 0.06780 0.00000 0.00000 0.00001 0.00000 0.06780 D14 -1.58915 0.00000 0.00000 -0.00002 -0.00002 -1.58917 D15 2.55223 0.00000 0.00000 -0.00003 -0.00003 2.55220 D16 0.50800 0.00000 0.00000 -0.00003 -0.00003 0.50797 D17 1.47796 0.00000 0.00000 -0.00002 -0.00002 1.47794 D18 -0.66384 0.00000 0.00000 -0.00003 -0.00003 -0.66387 D19 -2.70807 0.00000 0.00000 -0.00003 -0.00003 -2.70810 D20 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D21 3.13202 0.00000 0.00000 -0.00001 0.00000 3.13201 D22 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00113 D23 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D24 0.00460 0.00000 0.00000 0.00001 0.00001 0.00461 D25 3.13922 0.00000 0.00000 0.00000 0.00000 3.13921 D26 -0.00829 0.00000 0.00000 0.00001 0.00001 -0.00828 D27 -3.13613 0.00000 0.00000 0.00002 0.00002 -3.13610 D28 0.01499 0.00000 0.00000 0.00000 0.00000 0.01498 D29 -3.13674 0.00000 0.00000 -0.00002 -0.00002 -3.13676 D30 0.94593 0.00000 0.00000 -0.00004 -0.00004 0.94589 D31 3.06867 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0.00000 0.00000 -2.84777 D69 -0.01464 0.00000 0.00000 0.00000 0.00000 -0.01464 D70 3.13796 0.00000 0.00000 0.00001 0.00001 3.13797 D71 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02662 0.00000 0.00000 0.00002 0.00002 -0.02660 D73 2.83222 0.00000 0.00000 0.00002 0.00002 2.83224 D74 -0.30745 0.00000 0.00000 0.00002 0.00002 -0.30743 D75 -0.32087 0.00000 0.00000 0.00000 0.00000 -0.32087 D76 2.82264 0.00000 0.00000 0.00000 0.00000 2.82264 D77 3.13188 0.00000 0.00000 0.00000 0.00000 3.13189 D78 -0.02869 0.00000 0.00000 0.00001 0.00001 -0.02869 D79 -0.01162 0.00000 0.00000 -0.00001 0.00000 -0.01162 D80 3.11099 0.00000 0.00000 0.00000 0.00000 3.11099 D81 -3.13552 0.00000 0.00000 -0.00001 -0.00001 -3.13553 D82 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D83 0.00796 0.00000 0.00000 0.00000 0.00000 0.00795 D84 -3.13974 0.00000 0.00000 0.00001 0.00001 -3.13973 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00728 D86 3.13909 0.00000 0.00000 0.00001 0.00001 3.13910 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 -0.00001 -0.00002 3.13852 D90 0.00081 0.00000 0.00000 0.00000 -0.00001 0.00081 D91 0.00669 0.00000 0.00000 -0.00001 -0.00002 0.00667 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14105 0.00000 0.00000 0.00001 0.00001 3.14106 D94 0.00236 0.00000 0.00000 0.00001 0.00002 0.00238 D95 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 -0.00001 -0.00001 0.00317 D101 -3.10910 0.00000 0.00000 0.00001 0.00001 -3.10909 D102 0.02649 0.00000 0.00000 0.00001 0.00001 0.02650 D103 0.00152 0.00000 0.00000 0.00001 0.00001 0.00152 D104 3.13711 0.00000 0.00000 0.00001 0.00001 3.13712 D105 -0.02297 0.00000 0.00000 -0.00001 -0.00001 -0.02298 D106 3.10791 0.00000 0.00000 -0.00001 -0.00001 3.10790 D107 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00191 0.00000 0.00000 -0.00001 -0.00001 -0.00192 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 -0.00001 -0.00001 -3.14064 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 -0.00001 -0.00001 -0.00097 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00001 0.00001 0.00060 D118 3.14119 0.00000 0.00000 0.00001 0.00001 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00001 0.00001 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.164053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992433 7.926261 6.674482 2 9 0 -2.012839 10.810196 2.836152 3 9 0 2.405694 9.478097 -0.005463 4 8 0 1.073147 8.394354 4.464398 5 7 0 1.118389 11.165190 5.087071 6 7 0 2.145360 10.901968 5.926455 7 7 0 2.710436 12.537531 4.470338 8 7 0 -0.510284 7.358288 6.485325 9 7 0 3.788330 4.284602 11.982146 10 6 0 3.071117 11.749427 5.517679 11 6 0 1.475825 12.135484 4.227546 12 6 0 -0.105462 10.395142 5.143020 13 6 0 -0.065163 9.168719 4.190182 14 6 0 -1.364611 8.317172 4.369820 15 6 0 -1.370827 7.101467 3.431855 16 6 0 -1.497905 7.857774 5.798265 17 6 0 -2.208683 7.236059 8.038990 18 6 0 -0.890106 7.008196 7.764570 19 6 0 2.997625 4.747267 11.271035 20 6 0 0.110566 6.431344 8.681492 21 6 0 -0.107808 6.401556 10.064141 22 6 0 0.833108 5.847165 10.916904 23 6 0 2.017948 5.319341 10.391261 24 6 0 2.251978 5.351931 9.012371 25 6 0 1.301725 5.905122 8.168318 26 6 0 0.058973 9.653600 2.748369 27 6 0 1.184415 9.329534 1.992914 28 6 0 1.307928 9.805452 0.697720 29 6 0 0.345580 10.605363 0.104146 30 6 0 -0.782866 10.935014 0.846530 31 6 0 -0.904619 10.458181 2.140343 32 1 0 4.038765 11.805427 5.995740 33 1 0 0.814082 12.512935 3.461311 34 1 0 0.913107 7.954427 5.318279 35 1 0 -2.220362 8.953359 4.133348 36 1 0 -2.757015 7.022360 8.944263 37 1 0 -1.011036 6.829405 10.485073 38 1 0 0.658658 5.829488 11.986514 39 1 0 3.171197 4.943631 8.608208 40 1 0 1.476996 5.927006 7.099241 41 1 0 1.959520 8.711316 2.425286 42 1 0 0.477191 10.960378 -0.910687 43 1 0 -1.567703 11.557578 0.433942 44 1 0 -0.945206 11.045664 4.896446 45 1 0 -0.213836 10.059733 6.174848 46 1 0 -0.489664 6.482474 3.612945 47 1 0 -2.265697 6.497517 3.598673 48 1 0 -1.362898 7.423514 2.388156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899946 0.000000 3 F 8.727522 5.419658 0.000000 4 O 4.651078 4.243913 4.788510 0.000000 5 N 5.468948 3.872628 5.517004 2.840300 0.000000 6 N 5.984254 5.181604 6.105967 3.094411 1.352229 7 N 7.657989 5.288061 5.430082 4.454960 2.190501 8 N 2.553319 5.243072 7.424745 2.768544 4.370376 9 N 9.349423 12.644610 13.137231 8.987704 10.100155 10 C 7.260953 5.824033 6.008895 4.044478 2.083244 11 C 6.608357 3.982856 5.083770 3.770186 1.344624 12 C 4.095773 3.021920 5.801185 2.419256 1.447036 13 C 4.035388 2.884664 4.878963 1.403777 2.488192 14 C 2.848523 2.997917 5.891183 2.440813 3.845900 15 C 3.718135 3.810737 5.632551 2.951391 5.044777 16 C 1.733800 4.213794 7.179608 2.945747 4.276656 17 C 1.718290 6.315246 9.541091 4.988964 5.934754 18 C 2.539865 6.324954 8.794096 4.082516 5.337008 19 C 8.192380 11.533044 12.242979 7.958339 9.108384 20 C 3.986411 7.605998 9.487545 4.750143 6.028671 21 C 4.704845 8.678080 10.824957 6.059952 6.997642 22 C 6.079107 9.900992 11.617004 6.941227 7.896185 23 C 6.761242 10.172335 11.204350 6.743594 7.944658 24 C 6.292595 9.280464 9.918175 5.597324 7.105420 25 C 4.975574 7.967313 8.988637 4.468506 6.098853 26 C 5.263947 2.374411 3.622360 2.357754 2.979394 27 C 6.429021 3.622961 2.346722 2.644839 3.598305 28 C 7.599089 4.075525 1.344141 4.029167 4.599045 29 C 7.841508 3.614963 2.350917 4.942642 5.073478 30 C 6.920969 2.342436 3.607688 4.794654 4.652949 31 C 5.597142 1.355070 4.064876 3.684043 3.643574 32 H 8.058931 6.898942 6.640619 4.772349 3.124769 33 H 6.771381 3.358813 4.874626 4.246882 2.133568 34 H 4.134407 4.783047 5.735121 0.973788 3.225616 35 H 2.847523 2.274561 6.229406 3.356976 4.116921 36 H 2.454457 7.225684 10.619877 6.051587 6.860009 37 H 4.432790 8.680801 11.346407 6.560596 7.243749 38 H 6.778245 10.755161 12.655907 7.958177 8.734036 39 H 7.115175 9.726636 9.764358 5.786230 7.437756 40 H 4.914594 7.361958 7.996845 3.632258 5.622810 41 H 6.572200 4.511513 2.587579 2.245907 3.716732 42 H 8.875750 4.501289 2.595324 5.985915 6.035410 43 H 7.359393 2.554866 4.506129 5.764083 5.387083 44 H 4.133186 2.332402 6.141214 3.360039 2.075825 45 H 3.538635 3.866070 6.737691 2.712095 2.044534 46 H 4.209677 4.653240 5.518127 2.612018 5.165918 47 H 3.468438 4.386864 6.610260 3.936414 5.954371 48 H 4.613104 3.477462 4.914571 3.344791 5.238422 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.463456 6.423221 0.000000 9 N 9.119225 11.211599 7.625003 0.000000 10 C 1.319967 1.359456 5.748467 9.900876 0.000000 11 C 2.203664 1.320930 5.644802 11.274655 2.087688 12 C 2.436564 3.601613 3.344868 9.963632 3.473487 13 C 3.302304 4.373938 2.956937 9.970894 4.273003 14 C 4.628626 5.867499 2.474812 10.038024 5.724827 15 C 5.747209 6.876478 3.182794 10.375891 6.759072 16 C 4.749413 6.432235 1.302664 8.885507 6.008298 17 C 6.071192 8.064652 2.305076 7.760396 7.389438 18 C 5.268224 7.374919 1.379601 6.862483 6.574123 19 C 8.195805 10.345055 6.482736 1.159721 9.062932 20 C 5.631793 7.859941 2.463297 5.387834 6.859780 21 C 6.515436 8.768313 3.726291 4.831162 7.705557 22 C 7.223407 9.478585 4.871046 3.508515 8.306444 23 C 7.149576 9.361577 5.079921 2.595352 8.136766 24 C 6.351154 8.513113 4.247531 3.509862 7.335654 25 C 5.541312 7.723236 2.868367 4.832657 6.656766 26 C 4.001458 4.279310 4.422369 11.313570 4.597236 27 C 4.343813 4.331007 5.190334 11.489842 4.673275 28 C 5.407709 4.864559 6.541474 12.805095 5.488158 29 C 6.101350 5.328175 7.210787 13.888536 6.167963 30 C 5.863552 5.282348 6.683059 13.752300 6.110326 31 C 4.882005 4.777154 5.351981 12.529882 5.374030 32 H 2.099053 2.151113 6.380484 9.615746 1.080750 33 H 3.231788 2.148232 6.121192 12.212954 3.147348 34 H 3.252126 4.995422 1.934792 8.132751 4.370217 35 H 5.106059 6.105131 3.316687 10.931848 6.142810 36 H 6.942031 8.962485 3.347689 7.717875 8.249470 37 H 6.879650 9.088954 4.065520 5.634817 8.096023 38 H 8.041433 10.281077 5.828099 3.490206 9.094585 39 H 6.614069 8.660345 4.887791 3.492654 7.475309 40 H 5.154840 7.220218 2.524825 5.646461 6.240444 41 H 4.134209 4.402958 4.941106 10.689898 4.475339 42 H 7.037948 6.035746 8.285599 14.891432 6.976742 43 H 6.662160 5.962825 7.441197 14.660978 6.884754 44 H 3.260854 3.971267 4.038618 10.877751 4.124569 45 H 2.517313 4.194783 2.735339 9.115601 3.752047 46 H 5.641596 6.902136 3.003006 9.652741 6.636864 47 H 6.653960 7.874229 3.486426 10.575011 7.729601 48 H 6.076765 6.861538 4.185451 11.332809 6.940312 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 C 3.343312 1.553588 0.000000 14 C 4.761074 2.549756 1.563959 0.000000 15 C 5.837626 3.921420 2.559951 1.535499 0.000000 16 C 5.441417 2.967571 2.521360 1.506409 2.487579 17 C 7.218522 4.773886 4.810735 3.917151 4.684636 18 C 6.663127 4.354262 4.257305 3.669183 4.360300 19 C 10.320482 8.892705 8.892041 8.910672 9.277843 20 C 7.364699 5.317815 5.262697 4.931837 5.495661 21 C 8.333767 6.337678 6.493258 6.137950 6.787658 22 C 9.203454 7.409639 7.555687 7.334522 7.902947 23 C 9.205709 7.603726 7.590155 7.529040 7.943117 24 C 8.337480 6.779630 6.571950 6.589814 6.879517 25 C 7.374104 5.594004 5.324004 5.230288 5.568470 26 C 3.217947 2.512225 1.526218 2.538057 3.004141 27 C 3.598869 3.566857 2.532843 3.629338 3.682946 28 C 4.232837 4.701712 3.806324 4.779306 4.686444 29 C 4.541051 5.063386 4.350672 5.133863 5.128059 30 C 4.239584 4.382940 3.849013 4.427764 4.661082 31 C 3.582775 3.107844 2.563052 3.125073 3.626690 32 H 3.131152 4.459894 5.201394 6.633853 7.613438 33 H 1.080503 2.856353 3.533851 4.814200 5.835981 34 H 4.357475 2.650526 1.924610 2.493824 3.082611 35 H 4.878175 2.751541 2.166677 1.092229 2.154834 36 H 8.142996 5.732001 5.869771 4.953873 5.684577 37 H 8.572957 6.486299 6.781793 6.303553 7.067627 38 H 10.031697 8.262112 8.512179 8.264153 8.883633 39 H 8.589950 7.243134 6.916961 7.065286 7.216707 40 H 6.840456 5.127885 4.620561 4.608401 4.789485 41 H 3.899619 3.805982 2.724595 3.871228 3.833536 42 H 5.364660 6.107891 5.433511 6.185671 6.096230 43 H 4.897802 5.066046 4.698256 5.102216 5.374306 44 H 2.737978 1.090481 2.190024 2.810321 4.228815 45 H 3.309937 1.090373 2.180575 2.760241 4.196901 46 H 6.016428 4.218733 2.780165 2.168987 1.091967 47 H 6.795671 4.716260 3.511062 2.172042 1.092418 48 H 5.800376 4.242758 2.824386 2.173849 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431581 0.000000 18 C 2.226558 1.365970 0.000000 19 C 7.735389 6.614064 5.702766 0.000000 20 C 3.596510 2.537577 1.474737 4.228114 0.000000 21 C 4.717058 3.035014 2.503602 3.719809 1.400104 22 C 5.972993 4.411793 3.775535 2.453633 2.420826 23 C 6.316683 5.203019 4.267143 1.435631 2.792483 24 C 5.538173 4.939121 3.764693 2.454214 2.420797 25 C 4.155470 3.756472 2.486746 3.720693 1.399684 26 C 3.866616 6.243191 5.749886 10.263703 6.751855 27 C 4.882787 7.242291 6.557764 10.505637 7.368157 28 C 6.138543 8.535958 7.911787 11.842098 8.749795 29 C 6.585641 8.991007 8.552698 12.886040 9.541936 30 C 5.873700 8.212593 7.955544 12.698449 9.081184 31 C 4.527084 6.846655 6.598071 11.454762 7.748074 32 H 6.802769 8.005286 7.101828 8.873011 7.178076 33 H 5.698873 7.611680 7.191971 11.227877 8.045556 34 H 2.460225 4.202843 3.182966 7.075760 3.778234 35 H 2.119952 4.266531 4.328858 9.791076 5.699070 36 H 3.490069 1.079747 2.208444 6.611036 2.939621 37 H 4.822941 2.753734 2.729052 4.585018 2.160867 38 H 6.859966 5.077700 4.648960 2.674674 3.403793 39 H 6.179686 5.875573 4.633394 2.675693 3.403839 40 H 3.777623 4.022559 2.686039 4.594340 2.150583 41 H 4.905028 7.145906 6.287205 9.748775 6.910645 42 H 7.650959 10.058885 9.630645 13.905023 10.613975 43 H 6.516853 8.770583 8.654139 13.589155 9.854793 44 H 3.358778 5.097553 4.952810 9.790357 6.060791 45 H 2.576678 3.927795 3.506628 8.031618 4.421958 46 H 2.771935 4.807576 4.203895 8.591768 5.104221 47 H 2.697779 4.501679 4.416758 9.467369 5.611244 48 H 3.440298 5.716853 5.413119 10.250950 6.539234 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788642 2.426045 1.398989 0.000000 25 C 2.413995 2.788850 2.407818 1.386156 0.000000 26 C 8.007753 9.045064 9.002065 7.908941 6.706069 27 C 8.682603 9.585818 9.343910 8.138415 7.062292 28 C 10.065816 10.969285 10.704861 9.479373 8.427482 29 C 10.820307 11.823446 11.686042 10.516148 9.382822 30 C 10.294284 11.397807 11.422881 10.347079 9.124358 31 C 8.937431 10.065246 10.150208 9.124838 7.869865 32 H 7.933963 8.366300 8.091576 7.344405 6.857484 33 H 9.044125 10.000936 10.060879 9.173974 8.127540 34 H 5.096751 5.982604 5.822327 4.712948 3.531769 35 H 6.793297 8.061560 8.386348 7.535050 6.162615 36 H 2.942418 4.261617 5.272035 5.280624 4.280617 37 H 1.084463 2.133575 3.385829 3.872860 3.401546 38 H 2.147150 1.083887 2.157024 3.407677 3.872709 39 H 3.872617 3.407802 2.156483 1.083983 2.147765 40 H 3.395207 3.872405 3.391059 2.142750 1.083571 41 H 8.243842 9.032150 8.658271 7.400046 6.425717 42 H 11.898399 12.890443 12.725142 11.535667 10.424193 43 H 11.020734 12.176420 12.284978 11.255642 10.000222 44 H 6.998146 8.150626 8.471366 7.718901 6.494537 45 H 5.340421 6.428757 6.725348 6.024548 4.850942 46 H 6.462994 7.449911 7.320285 6.160239 4.928878 47 H 6.816742 7.973836 8.116463 7.143521 5.827443 48 H 7.844768 8.946891 8.939091 7.825536 6.543394 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405850 1.385382 0.000000 29 C 2.824874 2.428750 1.385027 0.000000 30 C 2.442889 2.786029 2.381066 1.390394 0.000000 31 C 1.394832 2.379001 2.720769 2.393901 1.384249 32 H 5.569068 5.504542 6.287001 7.056249 7.107750 33 H 3.042083 3.525249 3.900228 3.889586 3.446324 34 H 3.197057 3.608681 4.993170 5.876796 5.635314 35 H 2.757512 4.039242 4.997844 5.054468 4.098356 36 H 7.296732 8.317402 9.605979 10.030537 9.207573 37 H 8.305274 9.120713 10.489363 11.129327 10.479007 38 H 10.016325 10.601830 11.986106 12.810062 12.338704 39 H 8.136796 8.182026 9.470211 10.599924 10.572366 40 H 5.901557 6.143075 7.486681 8.491082 8.323671 41 H 2.145777 1.081632 2.146204 3.402926 3.867555 42 H 3.907847 3.404514 2.147312 1.083163 2.162452 43 H 3.409953 3.868944 3.377688 2.162436 1.083413 44 H 2.749628 3.988845 4.923824 4.982583 4.054678 45 H 3.461232 4.469549 5.690287 6.120791 5.429630 46 H 3.332346 3.678694 4.772008 5.477912 5.250155 47 H 4.010981 4.743633 5.668224 5.992069 5.428117 48 H 2.669223 3.205921 3.957843 4.273145 3.878619 31 32 33 34 35 31 C 0.000000 32 H 6.412192 0.000000 33 H 2.986788 4.162028 0.000000 34 H 4.435335 5.005886 4.923224 0.000000 35 H 2.822718 7.125971 4.725470 3.495791 0.000000 36 H 7.844078 8.817831 8.541774 5.242738 5.211684 37 H 9.100212 8.391388 9.217743 5.627056 6.805737 38 H 10.991620 9.111879 10.833823 7.003247 8.928580 39 H 9.426336 7.393369 9.452031 4.998749 8.072868 40 H 7.127012 6.506628 7.553042 2.756851 5.623681 41 H 3.366901 5.161873 4.103374 3.168165 4.521888 42 H 3.386795 7.816499 4.651697 6.930063 6.061947 43 H 2.135453 7.901109 3.968699 6.556971 4.570944 44 H 2.818313 5.160006 2.703256 3.631394 2.566336 45 H 4.112563 4.600450 3.799750 2.536933 3.068865 46 H 4.259928 7.383645 6.171645 2.653786 3.061275 47 H 4.434650 8.582895 6.759376 3.896720 2.513781 48 H 3.079064 7.835419 5.638538 3.748025 2.474140 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.727056 2.458055 0.000000 39 H 6.291085 4.956797 4.302389 0.000000 40 H 4.746657 4.297498 4.956272 2.472716 0.000000 41 H 8.221638 8.793518 10.070465 7.341126 5.461782 42 H 11.094507 12.212415 13.881525 11.578785 9.512800 43 H 9.716389 11.121633 13.085474 11.533433 9.241198 44 H 5.987858 7.000994 8.947063 8.243589 6.076185 45 H 4.833534 5.445051 7.240973 6.599560 4.559917 46 H 5.818532 6.900604 8.477128 6.381426 4.041108 47 H 5.393718 7.007627 8.908086 7.554457 5.156278 48 H 6.714687 8.126305 9.937610 8.086833 5.700776 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519179 0.000000 44 H 4.471381 5.979404 4.534700 0.000000 45 H 4.538824 7.175896 6.085598 1.772364 0.000000 46 H 3.518063 6.438142 6.084809 4.762100 4.408652 47 H 4.912250 6.911938 6.008904 4.910555 4.851412 48 H 3.563463 5.174717 4.577268 4.425602 4.754896 46 47 48 46 H 0.000000 47 H 1.776154 0.000000 48 H 1.774316 1.771402 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321098 0.0729822 0.0655299 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5289097171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4864556865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000014 -0.000001 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2628 490. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3665 3664. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 4 cycles NFock= 4 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 -0.000000488 0.000000990 0.000001126 2 9 0.000000459 0.000001448 0.000002550 3 9 -0.000001294 -0.000000067 -0.000000364 4 8 -0.000001255 -0.000000863 0.000001950 5 7 -0.000001243 -0.000003214 -0.000000812 6 7 0.000003304 -0.000002889 0.000003165 7 7 0.000000119 -0.000004436 0.000000283 8 7 0.000000208 -0.000000078 -0.000001764 9 7 0.000000904 -0.000003830 -0.000001472 10 6 0.000000599 0.000001892 -0.000003201 11 6 0.000004001 0.000004625 -0.000000490 12 6 0.000001772 -0.000000221 0.000000482 13 6 -0.000000013 -0.000000058 0.000001455 14 6 0.000001266 0.000003360 -0.000000884 15 6 -0.000003455 0.000001491 0.000000891 16 6 -0.000001401 0.000000298 0.000000678 17 6 0.000000456 0.000001860 -0.000000008 18 6 0.000000286 -0.000001147 0.000001364 19 6 -0.000000637 -0.000002415 0.000000038 20 6 0.000000262 0.000000580 -0.000000967 21 6 -0.000000130 -0.000001165 -0.000002185 22 6 -0.000000289 -0.000000772 0.000000355 23 6 0.000000678 -0.000001802 -0.000000916 24 6 -0.000001487 -0.000001923 -0.000001939 25 6 -0.000001233 0.000000186 -0.000001711 26 6 -0.000000905 0.000000640 -0.000001747 27 6 -0.000000139 0.000000388 -0.000001214 28 6 -0.000000969 0.000001075 -0.000000829 29 6 -0.000000695 0.000000217 0.000000247 30 6 0.000000177 0.000000994 0.000001198 31 6 -0.000000378 0.000002090 -0.000000614 32 1 0.000001254 -0.000002722 -0.000000483 33 1 0.000002061 -0.000000101 0.000000854 34 1 -0.000001035 -0.000000220 0.000000032 35 1 0.000000820 0.000002005 0.000000319 36 1 0.000000118 0.000000910 0.000001179 37 1 0.000001289 -0.000000402 -0.000000244 38 1 0.000001531 -0.000001492 -0.000000636 39 1 -0.000000658 -0.000002024 -0.000000820 40 1 -0.000001416 -0.000001132 -0.000000021 41 1 -0.000000905 0.000000042 -0.000000275 42 1 -0.000000317 0.000000947 0.000000623 43 1 -0.000000153 0.000001937 0.000001839 44 1 0.000001077 0.000000271 0.000000816 45 1 0.000000272 0.000000413 0.000000628 46 1 -0.000000178 0.000000127 -0.000000243 47 1 -0.000000953 0.000002256 0.000000546 48 1 -0.000001289 0.000001929 0.000001223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004625 RMS 0.000001467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003987 RMS 0.000000854 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= 4.14D-10 DEPred=-1.16D-11 R=-3.56D+01 Trust test=-3.56D+01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00260 0.00365 0.00514 0.00678 Eigenvalues --- 0.00943 0.01073 0.01248 0.01531 0.01736 Eigenvalues --- 0.01821 0.01914 0.01929 0.02066 0.02115 Eigenvalues --- 0.02132 0.02151 0.02176 0.02199 0.02204 Eigenvalues --- 0.02225 0.02235 0.02245 0.02253 0.02302 Eigenvalues --- 0.02471 0.02513 0.02549 0.02618 0.02675 Eigenvalues --- 0.02950 0.03458 0.04402 0.04465 0.04745 Eigenvalues --- 0.05119 0.05162 0.05424 0.05604 0.05652 Eigenvalues --- 0.06022 0.06092 0.06663 0.07151 0.07556 Eigenvalues --- 0.08059 0.08294 0.09000 0.09444 0.11691 Eigenvalues --- 0.13325 0.13773 0.14432 0.15040 0.15641 Eigenvalues --- 0.15725 0.15867 0.15935 0.15967 0.15991 Eigenvalues --- 0.16017 0.16065 0.16217 0.16866 0.17491 Eigenvalues --- 0.18566 0.20231 0.20868 0.21341 0.21853 Eigenvalues --- 0.22060 0.22492 0.23055 0.23430 0.23895 Eigenvalues --- 0.23993 0.24524 0.24643 0.24817 0.24986 Eigenvalues --- 0.25114 0.25732 0.26160 0.27367 0.27584 Eigenvalues --- 0.28938 0.29415 0.29732 0.31022 0.31913 Eigenvalues --- 0.32364 0.33646 0.33899 0.34476 0.34577 Eigenvalues --- 0.34796 0.34888 0.35012 0.35435 0.35472 Eigenvalues --- 0.35511 0.35543 0.35578 0.35643 0.35643 Eigenvalues --- 0.36020 0.36107 0.36498 0.37389 0.38067 Eigenvalues --- 0.38339 0.39527 0.40691 0.41791 0.42111 Eigenvalues --- 0.42742 0.44073 0.45500 0.45983 0.46622 Eigenvalues --- 0.47046 0.47376 0.47677 0.48098 0.48176 Eigenvalues --- 0.48717 0.49690 0.50351 0.51727 0.53226 Eigenvalues --- 0.53742 0.54065 0.55526 0.59309 0.60492 Eigenvalues --- 0.63293 0.68240 1.28703 Eigenvalue 1 is 9.81D-10 Eigenvector: D76 D75 D74 D73 D18 1 0.32499 0.32165 0.29822 0.29489 -0.28063 D19 D17 D15 D16 D7 1 -0.27377 -0.23240 -0.18936 -0.18251 0.17346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-3.29584074D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01107 0.54204 0.02502 0.27907 0.14280 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 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55534 0.00000 0.00001 0.00000 0.00001 2.55535 R8 2.54097 0.00000 0.00001 0.00000 0.00001 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56900 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49620 0.00000 -0.00001 0.00000 -0.00001 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04186 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93586 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 -0.00001 0.00000 -0.00001 2.95545 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61945 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86213 0.00000 0.00000 0.00000 -0.00001 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 -0.00001 0.00000 -0.00001 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85912 0.00000 0.00001 0.00000 0.00001 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89752 0.00000 -0.00001 0.00000 -0.00001 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86903 0.00000 0.00001 0.00000 0.00001 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92738 0.00000 -0.00001 0.00000 -0.00001 1.92736 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88978 0.00000 0.00001 0.00000 0.00001 1.88979 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 -0.00001 0.00000 -0.00001 1.92860 A36 1.89896 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89625 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14533 0.00000 0.00001 0.00000 0.00001 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0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.506307D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992428 7.926249 6.674473 2 9 0 -2.012811 10.810210 2.836200 3 9 0 2.405680 9.478107 -0.005479 4 8 0 1.073158 8.394340 4.464420 5 7 0 1.118387 11.165197 5.087063 6 7 0 2.145394 10.901976 5.926410 7 7 0 2.710395 12.537567 4.470292 8 7 0 -0.510283 7.358256 6.485307 9 7 0 3.788294 4.284585 11.982192 10 6 0 3.071123 11.749456 5.517607 11 6 0 1.475780 12.135516 4.227542 12 6 0 -0.105448 10.395130 5.143034 13 6 0 -0.065144 9.168712 4.190194 14 6 0 -1.364594 8.317173 4.369814 15 6 0 -1.370809 7.101479 3.431837 16 6 0 -1.497902 7.857756 5.798252 17 6 0 -2.208677 7.236047 8.038979 18 6 0 -0.890102 7.008169 7.764556 19 6 0 2.997596 4.747260 11.271078 20 6 0 0.110569 6.431327 8.681485 21 6 0 -0.107805 6.401574 10.064133 22 6 0 0.833103 5.847195 10.916915 23 6 0 2.017935 5.319338 10.391287 24 6 0 2.251962 5.351888 9.012394 25 6 0 1.301719 5.905076 8.168325 26 6 0 0.058990 9.653600 2.748379 27 6 0 1.184425 9.329537 1.992912 28 6 0 1.307922 9.805459 0.697717 29 6 0 0.345565 10.605367 0.104155 30 6 0 -0.782869 10.935023 0.846556 31 6 0 -0.904606 10.458189 2.140369 32 1 0 4.038787 11.805455 5.995634 33 1 0 0.814008 12.512970 3.461336 34 1 0 0.913093 7.954398 5.318291 35 1 0 -2.220336 8.953370 4.133340 36 1 0 -2.757007 7.022353 8.944255 37 1 0 -1.011025 6.829449 10.485054 38 1 0 0.658658 5.829551 11.986526 39 1 0 3.171176 4.943563 8.608246 40 1 0 1.476988 5.926926 7.099248 41 1 0 1.959535 8.711322 2.425279 42 1 0 0.477168 10.960383 -0.910677 43 1 0 -1.567711 11.557593 0.433986 44 1 0 -0.945206 11.045637 4.896470 45 1 0 -0.213811 10.059721 6.174864 46 1 0 -0.489628 6.482501 3.612899 47 1 0 -2.265664 6.497511 3.598666 48 1 0 -1.362906 7.423543 2.388145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899921 0.000000 3 F 8.727519 5.419659 0.000000 4 O 4.651068 4.243906 4.788545 0.000000 5 N 5.468954 3.872571 5.517008 2.840313 0.000000 6 N 5.984293 5.181553 6.105936 3.094406 1.352232 7 N 7.657993 5.287977 5.430071 4.454988 2.190501 8 N 2.553320 5.243049 7.424750 2.768526 4.370406 9 N 9.349427 12.644595 13.137296 8.987710 10.100200 10 C 7.260984 5.823960 6.008854 4.044487 2.083243 11 C 6.608349 3.982780 5.083798 3.770228 1.344628 12 C 4.095769 3.021889 5.801197 2.419254 1.447035 13 C 4.035387 2.884653 4.878972 1.403776 2.488187 14 C 2.848529 2.997898 5.891173 2.440808 3.845892 15 C 3.718142 3.810727 5.632529 2.951389 5.044767 16 C 1.733800 4.213772 7.179609 2.945739 4.276672 17 C 1.718290 6.315213 9.541091 4.988943 5.934761 18 C 2.539867 6.324926 8.794101 4.082494 5.337030 19 C 8.192383 11.533028 12.243040 7.958344 9.108424 20 C 3.986411 7.605966 9.487557 4.750119 6.028689 21 C 4.704835 8.678026 10.824959 6.059915 6.997634 22 C 6.079100 9.900944 11.617022 6.941200 7.896183 23 C 6.761244 10.172313 11.204394 6.743589 7.944687 24 C 6.292602 9.280461 9.918234 5.597335 7.105476 25 C 4.975583 7.967309 8.988679 4.468510 6.098907 26 C 5.263944 2.374410 3.622359 2.357768 2.979377 27 C 6.429023 3.622961 2.346722 2.644868 3.598302 28 C 7.599083 4.075525 1.344141 4.029197 4.599040 29 C 7.841489 3.614965 2.350916 4.942666 5.073463 30 C 6.920945 2.342438 3.607688 4.794669 4.652918 31 C 5.597126 1.355072 4.064876 3.684052 3.643538 32 H 8.058972 6.898868 6.640553 4.772345 3.124767 33 H 6.771352 3.358733 4.874691 4.246935 2.133571 34 H 4.134382 4.783028 5.735158 0.973789 3.225654 35 H 2.847536 2.274532 6.229382 3.356968 4.116897 36 H 2.454457 7.225651 10.619878 6.051564 6.860012 37 H 4.432770 8.680726 11.346389 6.560543 7.243716 38 H 6.778235 10.755100 12.655917 7.958142 8.734017 39 H 7.115189 9.726654 9.764443 5.786263 7.437836 40 H 4.914611 7.361980 7.996905 3.632289 5.622897 41 H 6.572209 4.511510 2.587583 2.245939 3.716736 42 H 8.875729 4.501293 2.595320 5.985939 6.035395 43 H 7.359358 2.554863 4.506132 5.764092 5.387042 44 H 4.133158 2.332363 6.141229 3.360036 2.075822 45 H 3.538646 3.866047 6.737704 2.712085 2.044540 46 H 4.209709 4.653216 5.518073 2.611995 5.165900 47 H 3.468439 4.386874 6.610240 3.936397 5.954361 48 H 4.613097 3.477448 4.914561 3.344813 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463512 6.423264 0.000000 9 N 9.119292 11.211700 7.625022 0.000000 10 C 1.319968 1.359453 5.748526 9.900985 0.000000 11 C 2.203669 1.320927 5.644835 11.274726 2.087685 12 C 2.436568 3.601610 3.344875 9.963637 3.473486 13 C 3.302292 4.373929 2.956932 9.970904 4.272989 14 C 4.628630 5.867483 2.474809 10.038044 5.724822 15 C 5.747205 6.876458 3.182785 10.375924 6.759060 16 C 4.749453 6.432253 1.302665 8.885524 6.008334 17 C 6.071237 8.064671 2.305076 7.760394 7.389483 18 C 5.268278 7.374958 1.379602 6.862489 6.574184 19 C 8.195869 10.345147 6.482756 1.159722 9.063034 20 C 5.631843 7.859988 2.463301 5.387842 6.859847 21 C 6.515465 8.768336 3.726288 4.831168 7.705603 22 C 7.223438 9.478620 4.871051 3.508522 8.306500 23 C 7.149631 9.361652 5.079936 2.595355 8.136854 24 C 6.351231 8.513216 4.247550 3.509865 7.335765 25 C 5.541388 7.723325 2.868385 4.832663 6.656867 26 C 4.001425 4.279275 4.422364 11.313590 4.597192 27 C 4.343781 4.330987 5.190337 11.489882 4.673234 28 C 5.407674 4.864532 6.541473 12.805143 5.488110 29 C 6.101312 5.328130 7.210777 13.888572 6.167906 30 C 5.863508 5.282282 6.683044 13.752318 6.110260 31 C 4.881962 4.777090 5.351968 12.529892 5.373968 32 H 2.099048 2.151112 6.380548 9.615878 1.080750 33 H 3.231792 2.148228 6.121211 12.213013 3.147344 34 H 3.252167 4.995481 1.934763 8.132766 4.370273 35 H 5.106052 6.105089 3.316688 10.931865 6.142787 36 H 6.942074 8.962500 3.347690 7.717862 8.249516 37 H 6.879658 9.088946 4.065508 5.634823 8.096044 38 H 8.041448 10.281093 5.828102 3.490210 9.094623 39 H 6.614164 8.660478 4.887817 3.492649 7.475443 40 H 5.154943 7.220338 2.524851 5.646465 6.240570 41 H 4.134178 4.402955 4.941115 10.689946 4.475308 42 H 7.037908 6.035698 8.285588 14.891472 6.976681 43 H 6.662109 5.962743 7.441174 14.660985 6.884678 44 H 3.260863 3.971260 4.038606 10.877744 4.124569 45 H 2.517335 4.194791 2.735358 9.115597 3.752064 46 H 5.641582 6.902109 3.003016 9.652799 6.636843 47 H 6.653957 7.874209 3.486394 10.575016 7.729590 48 H 6.076758 6.861513 4.185447 11.332857 6.940293 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343317 1.553586 0.000000 14 C 4.761062 2.549750 1.563954 0.000000 15 C 5.837615 3.921412 2.559945 1.535497 0.000000 16 C 5.441429 2.967575 2.521359 1.506410 2.487575 17 C 7.218523 4.773874 4.810725 3.917152 4.684643 18 C 6.663149 4.354258 4.257296 3.669183 4.360302 19 C 10.320546 8.892707 8.892050 8.910692 9.277878 20 C 7.364725 5.317802 5.262684 4.931838 5.495669 21 C 8.333764 6.337642 6.493230 6.137940 6.787665 22 C 9.203462 7.409607 7.555667 7.334520 7.902964 23 C 9.205758 7.603721 7.590156 7.529054 7.943145 24 C 8.337559 6.779647 6.571967 6.589837 6.879546 25 C 7.374175 5.594022 5.324018 5.230308 5.568492 26 C 3.217938 2.512226 1.526222 2.538047 3.004125 27 C 3.598886 3.566866 2.532851 3.629331 3.682930 28 C 4.232849 4.701721 3.806331 4.779293 4.686420 29 C 4.541042 5.063390 4.350675 5.133841 5.128025 30 C 4.239545 4.382934 3.849012 4.427740 4.661053 31 C 3.582731 3.107834 2.563050 3.125054 3.626670 32 H 3.131149 4.459891 5.201373 6.633847 7.613421 33 H 1.080503 2.856354 3.533865 4.814182 5.835969 34 H 4.357534 2.650530 1.924607 2.493807 3.082595 35 H 4.878135 2.751528 2.166669 1.092228 2.154833 36 H 8.142991 5.731986 5.869760 4.953876 5.684589 37 H 8.572923 6.486241 6.781748 6.303530 7.067624 38 H 10.031686 8.262066 8.512149 8.264146 8.883650 39 H 8.590060 7.243172 6.916997 7.065322 7.216748 40 H 6.840562 5.127935 4.620600 4.608436 4.789512 41 H 3.899651 3.805990 2.724602 3.871228 3.833530 42 H 5.364650 6.107895 5.433514 6.185648 6.096195 43 H 4.897744 5.066031 4.698250 5.102188 5.374275 44 H 2.737969 1.090480 2.190019 2.810297 4.228791 45 H 3.309941 1.090374 2.180577 2.760250 4.196908 46 H 6.016411 4.218717 2.780142 2.168988 1.091969 47 H 6.795660 4.716253 3.511055 2.172042 1.092416 48 H 5.800363 4.242752 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735406 6.614061 5.702772 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717051 3.035005 2.503598 3.719810 1.400103 22 C 5.972993 4.411785 3.775535 2.453634 2.420829 23 C 6.316695 5.203015 4.267147 1.435633 2.792488 24 C 5.538191 4.939118 3.764696 2.454221 2.420797 25 C 4.155488 3.756473 2.486750 3.720701 1.399683 26 C 3.866613 6.243182 5.749879 10.263721 6.751847 27 C 4.882789 7.242290 6.557766 10.505676 7.368161 28 C 6.138539 8.535952 7.911786 11.842143 8.749799 29 C 6.585627 8.990990 8.552687 12.886072 9.541929 30 C 5.873682 8.212569 7.955526 12.698464 9.081168 31 C 4.527070 6.846634 6.598055 11.454770 7.748057 32 H 6.802809 8.005345 7.101900 8.873134 7.178157 33 H 5.698870 7.611659 7.191977 11.227929 8.045568 34 H 2.460203 4.202810 3.182935 7.075773 3.778209 35 H 2.119956 4.266538 4.328863 9.791092 5.699073 36 H 3.490068 1.079748 2.208444 6.611022 2.939617 37 H 4.822921 2.753720 2.729042 4.585018 2.160864 38 H 6.859963 5.077693 4.648960 2.674669 3.403797 39 H 6.179715 5.875574 4.633400 2.675694 3.403840 40 H 3.777653 4.022563 2.686045 4.594348 2.150580 41 H 4.905038 7.145912 6.287213 9.748822 6.910656 42 H 7.650943 10.058866 9.630633 13.905058 10.613968 43 H 6.516826 8.770548 8.654113 13.589159 9.854768 44 H 3.358761 5.097519 4.952788 9.790346 6.060763 45 H 2.576698 3.927791 3.506631 8.031611 4.421946 46 H 2.771951 4.807613 4.203922 8.591828 5.104255 47 H 2.697759 4.501673 4.416739 9.467376 5.611231 48 H 3.440290 5.716853 5.413120 10.250999 6.539246 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007730 9.045050 9.002074 7.908966 6.706088 27 C 8.682594 9.585821 9.343936 8.138456 7.062324 28 C 10.065807 10.969290 10.704892 9.479419 8.427516 29 C 10.820285 11.823437 11.686060 10.516184 9.382846 30 C 10.294250 11.397784 11.422885 10.347101 9.124372 31 C 8.937396 10.065220 10.150206 9.124854 7.869877 32 H 7.934030 8.366377 8.091682 7.344530 6.857594 33 H 9.044105 10.000929 10.060915 9.174043 8.127599 34 H 5.096716 5.982582 5.822328 4.712964 3.531777 35 H 6.793287 8.061557 8.386360 7.535071 6.162635 36 H 2.942408 4.261604 5.272023 5.280612 4.280611 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243842 9.032162 8.658306 7.400095 6.425754 42 H 11.898378 12.890435 12.725162 11.535704 10.424217 43 H 11.020689 12.176384 12.284971 11.255655 10.000229 44 H 6.998093 8.150579 8.471347 7.718906 6.494542 45 H 5.340382 6.428720 6.725336 6.024559 4.850958 46 H 6.463030 7.449958 7.320339 6.160289 4.928920 47 H 6.816732 7.973835 8.116466 7.143519 5.827434 48 H 7.844775 8.946912 8.939130 7.825580 6.543428 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384248 32 H 5.569015 5.504483 6.286934 7.056176 7.107674 33 H 3.042097 3.525297 3.900276 3.889607 3.446303 34 H 3.197065 3.608708 4.993198 5.876813 5.635319 35 H 2.757493 4.039224 4.997817 5.054431 4.098318 36 H 7.296724 8.317401 9.605973 10.030519 9.207547 37 H 8.305233 9.120686 10.489334 11.129283 10.478951 38 H 10.016302 10.601823 11.986100 12.810042 12.338669 39 H 8.136842 8.182091 9.470282 10.599985 10.572412 40 H 5.901599 6.143128 7.486735 8.491127 8.323709 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409950 3.868945 3.377690 2.162440 1.083413 44 H 2.749631 3.988856 4.923836 4.982590 4.054675 45 H 3.461236 4.469559 5.690296 6.120796 5.429627 46 H 3.332303 3.678645 4.771952 5.477852 5.250104 47 H 4.010973 4.743620 5.668205 5.992045 5.428102 48 H 2.669215 3.205919 3.957827 4.273112 3.878586 31 32 33 34 35 31 C 0.000000 32 H 6.412124 0.000000 33 H 2.986756 4.162024 0.000000 34 H 4.435334 5.005936 4.923279 0.000000 35 H 2.822687 7.125949 4.725419 3.495773 0.000000 36 H 7.844057 8.817893 8.541746 5.242705 5.211693 37 H 9.100156 8.391432 9.217688 5.627004 6.805713 38 H 10.991583 9.111942 10.833794 7.003218 8.928571 39 H 9.426375 7.393515 9.452135 4.998788 8.072902 40 H 7.127048 6.506756 7.553140 2.756887 5.623716 41 H 3.366901 5.161820 4.103434 3.168201 4.521879 42 H 3.386795 7.816420 4.651718 6.930081 6.061909 43 H 2.135448 7.901024 3.968649 6.556968 4.570899 44 H 2.818304 5.160007 2.703240 3.631386 2.566302 45 H 4.112557 4.600468 3.799748 2.536930 3.068872 46 H 4.259888 7.383618 6.171628 2.653766 3.061275 47 H 4.434645 8.582880 6.759362 3.896682 2.513797 48 H 3.079043 7.835395 5.638524 3.748031 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.727045 2.458059 0.000000 39 H 6.291075 4.956791 4.302383 0.000000 40 H 4.746654 4.297492 4.956272 2.472722 0.000000 41 H 8.221644 8.793500 10.070468 7.341197 5.461840 42 H 11.094488 12.212372 13.881507 11.578848 9.512846 43 H 9.716352 11.121565 13.085425 11.533472 9.241229 44 H 5.987821 7.000918 8.947001 8.243616 6.076221 45 H 4.833525 5.444992 7.240922 6.599588 4.559965 46 H 5.818574 6.900633 8.477178 6.381483 4.041147 47 H 5.393719 7.007613 8.908088 7.554462 5.156267 48 H 6.714689 8.126297 9.937628 8.086895 5.700820 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471391 5.979413 4.534685 0.000000 45 H 4.538833 7.175900 6.085585 1.772361 0.000000 46 H 3.518024 6.438079 6.084760 4.762071 4.408656 47 H 4.912241 6.911912 6.008890 4.910535 4.851416 48 H 3.563477 5.174682 4.577232 4.425577 4.754902 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321110 0.0729818 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5294499555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4869958723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000018 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3577 3427. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2345 2291. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000116 0.000001474 0.000000912 2 9 0.000000250 0.000001730 0.000001195 3 9 -0.000001308 -0.000000061 -0.000000406 4 8 -0.000000443 -0.000000196 -0.000000242 5 7 0.000001250 -0.000000512 0.000000325 6 7 0.000001329 -0.000000911 -0.000000176 7 7 0.000001867 -0.000001144 0.000000082 8 7 -0.000000249 0.000000213 0.000000149 9 7 -0.000000311 -0.000002969 -0.000001927 10 6 0.000001762 -0.000001402 -0.000000302 11 6 0.000001555 -0.000000312 0.000000261 12 6 0.000000802 0.000000353 0.000000486 13 6 0.000000121 0.000000490 0.000000172 14 6 -0.000000495 0.000000971 0.000000501 15 6 -0.000001356 0.000001279 0.000000310 16 6 -0.000000368 0.000000892 0.000000433 17 6 0.000000147 0.000000900 0.000000573 18 6 -0.000000081 0.000000260 0.000000027 19 6 0.000000121 -0.000002563 -0.000001348 20 6 -0.000000067 -0.000000451 -0.000000340 21 6 0.000000333 -0.000000622 -0.000000229 22 6 0.000000225 -0.000001231 -0.000000682 23 6 -0.000000249 -0.000001737 -0.000001153 24 6 -0.000000554 -0.000001634 -0.000001180 25 6 -0.000000546 -0.000000941 -0.000000774 26 6 -0.000000328 0.000000625 0.000000366 27 6 -0.000000682 0.000000198 -0.000000115 28 6 -0.000000694 0.000000323 -0.000000178 29 6 -0.000000603 0.000000998 0.000000407 30 6 -0.000000161 0.000001431 0.000000716 31 6 0.000000118 0.000001136 0.000000708 32 1 0.000001862 -0.000002021 -0.000000573 33 1 0.000001444 0.000000080 0.000000502 34 1 -0.000000314 -0.000000248 -0.000000274 35 1 -0.000000221 0.000001581 0.000000868 36 1 0.000000299 0.000000987 0.000000681 37 1 0.000000672 -0.000000214 0.000000111 38 1 0.000000623 -0.000001384 -0.000000574 39 1 -0.000000862 -0.000002042 -0.000001532 40 1 -0.000000841 -0.000000870 -0.000000829 41 1 -0.000000825 -0.000000309 -0.000000460 42 1 -0.000000714 0.000001083 0.000000421 43 1 0.000000014 0.000001899 0.000001135 44 1 0.000001123 0.000000786 0.000000849 45 1 0.000001071 0.000000153 0.000000447 46 1 -0.000001659 0.000000776 -0.000000111 47 1 -0.000001647 0.000001697 0.000000447 48 1 -0.000001529 0.000001457 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002969 RMS 0.000000954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000218 RMS 0.000000056 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= -5.50D-10 DEPred=-4.51D-10 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00189 0.00279 0.00538 0.00803 Eigenvalues --- 0.00922 0.01038 0.01358 0.01467 0.01531 Eigenvalues --- 0.01743 0.01896 0.01932 0.02035 0.02071 Eigenvalues --- 0.02089 0.02129 0.02154 0.02184 0.02201 Eigenvalues --- 0.02207 0.02233 0.02244 0.02252 0.02277 Eigenvalues --- 0.02407 0.02482 0.02582 0.02715 0.02781 Eigenvalues --- 0.03168 0.03372 0.03998 0.04614 0.04801 Eigenvalues --- 0.05013 0.05171 0.05378 0.05561 0.05929 Eigenvalues --- 0.06171 0.06269 0.06609 0.07405 0.08441 Eigenvalues --- 0.08892 0.09179 0.09342 0.10564 0.12167 Eigenvalues --- 0.13109 0.13523 0.13991 0.14602 0.15394 Eigenvalues --- 0.15723 0.15889 0.15923 0.15948 0.15996 Eigenvalues --- 0.16035 0.16049 0.16078 0.17123 0.17780 Eigenvalues --- 0.19040 0.19165 0.20249 0.20472 0.21400 Eigenvalues --- 0.21881 0.22175 0.22707 0.23274 0.23358 Eigenvalues --- 0.23631 0.24200 0.24616 0.24806 0.25071 Eigenvalues --- 0.25173 0.25558 0.25751 0.27468 0.28233 Eigenvalues --- 0.28769 0.29105 0.30011 0.30473 0.31658 Eigenvalues --- 0.32950 0.33481 0.34033 0.34279 0.34467 Eigenvalues --- 0.34611 0.34874 0.35015 0.35242 0.35291 Eigenvalues --- 0.35406 0.35526 0.35605 0.35659 0.35704 Eigenvalues --- 0.35860 0.36125 0.36198 0.36504 0.36950 Eigenvalues --- 0.37729 0.40094 0.41623 0.42242 0.42908 Eigenvalues --- 0.43492 0.44771 0.45278 0.45893 0.46156 Eigenvalues --- 0.47076 0.47390 0.47768 0.48122 0.48248 Eigenvalues --- 0.49316 0.50000 0.51197 0.51525 0.52453 Eigenvalues --- 0.53143 0.54428 0.55134 0.55957 0.60741 Eigenvalues --- 0.63772 0.64782 1.28320 Eigenvalue 1 is 9.83D-09 Eigenvector: D68 D64 D66 D67 D63 1 -0.33381 -0.32608 -0.30684 -0.29657 -0.28883 D65 D105 D75 A85 D93 1 -0.26959 0.18298 -0.13644 -0.13261 0.13067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-2.07619222D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.97015 0.04525 0.42396 0.02912 -0.46848 Iteration 1 RMS(Cart)= 0.00006357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84020 R7 2.55535 0.00000 0.00000 -0.00001 -0.00001 2.55534 R8 2.54098 0.00000 0.00000 -0.00001 -0.00001 2.54097 R9 2.73450 0.00000 0.00000 -0.00001 -0.00001 2.73449 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00001 0.00001 2.49620 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 -0.00001 -0.00001 2.60706 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95545 0.00000 0.00000 -0.00001 -0.00001 2.95544 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00001 0.00001 2.84671 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00001 0.00001 2.71296 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04933 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56307 A2 1.86212 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.219424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992481 7.926141 6.674451 2 9 0 -2.012814 10.810243 2.836192 3 9 0 2.405692 9.478090 -0.005447 4 8 0 1.073114 8.394319 4.464412 5 7 0 1.118392 11.165152 5.087067 6 7 0 2.145390 10.901884 5.926404 7 7 0 2.710447 12.537476 4.470311 8 7 0 -0.510303 7.358279 6.485305 9 7 0 3.788329 4.284627 11.982181 10 6 0 3.071151 11.749334 5.517613 11 6 0 1.475813 12.135464 4.227556 12 6 0 -0.105462 10.395121 5.143034 13 6 0 -0.065182 9.168706 4.190191 14 6 0 -1.364636 8.317179 4.369808 15 6 0 -1.370861 7.101491 3.431824 16 6 0 -1.497940 7.857734 5.798244 17 6 0 -2.208701 7.235968 8.038956 18 6 0 -0.890113 7.008161 7.764545 19 6 0 2.997637 4.747327 11.271077 20 6 0 0.110578 6.431362 8.681481 21 6 0 -0.107814 6.401561 10.064125 22 6 0 0.833106 5.847202 10.916911 23 6 0 2.017970 5.319412 10.391289 24 6 0 2.252020 5.352021 9.012400 25 6 0 1.301765 5.905189 8.168329 26 6 0 0.058965 9.653592 2.748377 27 6 0 1.184402 9.329517 1.992921 28 6 0 1.307928 9.805456 0.697737 29 6 0 0.345598 10.605393 0.104173 30 6 0 -0.782839 10.935066 0.846565 31 6 0 -0.904604 10.458217 2.140371 32 1 0 4.038820 11.805289 5.995638 33 1 0 0.814058 12.512951 3.461351 34 1 0 0.913038 7.954381 5.318286 35 1 0 -2.220369 8.953391 4.133341 36 1 0 -2.757020 7.022247 8.944233 37 1 0 -1.011060 6.829387 10.485039 38 1 0 0.658649 5.829522 11.986519 39 1 0 3.171263 4.943753 8.608261 40 1 0 1.477048 5.927077 7.099256 41 1 0 1.959493 8.711280 2.425291 42 1 0 0.477227 10.960423 -0.910651 43 1 0 -1.567661 11.557663 0.433998 44 1 0 -0.945204 11.045650 4.896478 45 1 0 -0.213835 10.059707 6.174860 46 1 0 -0.489682 6.482506 3.612880 47 1 0 -2.265721 6.497529 3.598645 48 1 0 -1.362952 7.423569 2.388137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900002 0.000000 3 F 8.727534 5.419662 0.000000 4 O 4.651078 4.243906 4.788524 0.000000 5 N 5.469027 3.872577 5.516975 2.840293 0.000000 6 N 5.984342 5.181551 6.105882 3.094363 1.352228 7 N 7.658070 5.287993 5.430021 4.454957 2.190502 8 N 2.553322 5.243054 7.424721 2.768500 4.370354 9 N 9.349439 12.644605 13.137236 8.987704 10.100138 10 C 7.261041 5.823969 6.008792 4.044442 2.083244 11 C 6.608431 3.982792 5.083761 3.770204 1.344625 12 C 4.095849 3.021894 5.801180 2.419251 1.447031 13 C 4.035418 2.884654 4.878966 1.403777 2.488178 14 C 2.848538 2.997913 5.891175 2.440804 3.845886 15 C 3.718108 3.810738 5.632531 2.951382 5.044755 16 C 1.733803 4.213805 7.179604 2.945734 4.276679 17 C 1.718291 6.315264 9.541077 4.988933 5.934786 18 C 2.539871 6.324946 8.794069 4.082471 5.336998 19 C 8.192395 11.533033 12.242977 7.958330 9.108348 20 C 3.986416 7.605971 9.487508 4.750089 6.028621 21 C 4.704842 8.678048 10.824926 6.059906 6.997605 22 C 6.079109 9.900962 11.616982 6.941192 7.896141 23 C 6.761253 10.172312 11.204331 6.743565 7.944600 24 C 6.292607 9.280439 9.918146 5.597284 7.105339 25 C 4.975587 7.967288 8.988597 4.468450 6.098771 26 C 5.263979 2.374410 3.622357 2.357762 2.979374 27 C 6.429039 3.622961 2.346720 2.644854 3.598285 28 C 7.599109 4.075526 1.344144 4.029179 4.599012 29 C 7.841538 3.614969 2.350918 4.942652 5.073439 30 C 6.921012 2.342442 3.607691 4.794661 4.652900 31 C 5.597189 1.355071 4.064879 3.684048 3.643528 32 H 8.059018 6.898876 6.640480 4.772293 3.124768 33 H 6.771454 3.358757 4.874666 4.246925 2.133574 34 H 4.134376 4.783027 5.735140 0.973791 3.225628 35 H 2.847567 2.274549 6.229391 3.356962 4.116893 36 H 2.454460 7.225712 10.619865 6.051554 6.860044 37 H 4.432773 8.680759 11.346370 6.560544 7.243722 38 H 6.778247 10.755128 12.655886 7.958144 8.733999 39 H 7.115196 9.726620 9.764336 5.786201 7.437667 40 H 4.914611 7.361940 7.996804 3.632196 5.622718 41 H 6.572203 4.511509 2.587581 2.245918 3.716718 42 H 8.875783 4.501299 2.595320 5.985923 6.035365 43 H 7.359438 2.554865 4.506137 5.764085 5.387022 44 H 4.133264 2.332378 6.141223 3.360036 2.075821 45 H 3.538724 3.866049 6.737684 2.712082 2.044537 46 H 4.209668 4.653223 5.518061 2.611985 5.165878 47 H 3.468385 4.386889 6.610243 3.936391 5.954353 48 H 4.613072 3.477446 4.914567 3.344800 5.238390 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.463431 6.423201 0.000000 9 N 9.119199 11.211581 7.625040 0.000000 10 C 1.319967 1.359455 5.748443 9.900850 0.000000 11 C 2.203664 1.320932 5.644784 11.274644 2.087689 12 C 2.436557 3.601608 3.344846 9.963618 3.473481 13 C 3.302268 4.373922 2.956912 9.970902 4.272970 14 C 4.628604 5.867479 2.474813 10.038065 5.724801 15 C 5.747168 6.876442 3.182804 10.375961 6.759026 16 C 4.749435 6.432255 1.302664 8.885540 6.008319 17 C 6.071238 8.064690 2.305070 7.760400 7.389484 18 C 5.268218 7.374912 1.379599 6.862501 6.574118 19 C 8.195757 10.345014 6.482771 1.159722 9.062882 20 C 5.631739 7.859892 2.463302 5.387852 6.859729 21 C 6.515411 8.768284 3.726293 4.831178 7.705535 22 C 7.223369 9.478545 4.871061 3.508531 8.306408 23 C 7.149506 9.361514 5.079946 2.595359 8.136694 24 C 6.351042 8.513019 4.247554 3.509868 7.335538 25 C 5.541200 7.723144 2.868385 4.832669 6.656654 26 C 4.001407 4.279275 4.422348 11.313580 4.597180 27 C 4.343746 4.330967 5.190310 11.489851 4.673199 28 C 5.407629 4.864494 6.541451 12.805102 5.488061 29 C 6.101273 5.328097 7.210767 13.888541 6.167866 30 C 5.863479 5.282262 6.683043 13.752304 6.110234 31 C 4.881942 4.777084 5.351966 12.529887 5.373954 32 H 2.099049 2.151114 6.380454 9.615707 1.080750 33 H 3.231790 2.148230 6.121183 12.212951 3.147347 34 H 3.252118 4.995447 1.934728 8.132767 4.370222 35 H 5.106031 6.105093 3.316691 10.931885 6.142775 36 H 6.942082 8.962529 3.347683 7.717855 8.249524 37 H 6.879648 9.088940 4.065508 5.634836 8.096026 38 H 8.041409 10.281046 5.828114 3.490217 9.094563 39 H 6.613932 8.660231 4.887823 3.492643 7.475162 40 H 5.154704 7.220111 2.524844 5.646470 6.240307 41 H 4.134138 4.402933 4.941075 10.689904 4.475267 42 H 7.037863 6.035654 8.285579 14.891433 6.976633 43 H 6.662081 5.962723 7.441179 14.660976 6.884654 44 H 3.260856 3.971264 4.038591 10.877727 4.124571 45 H 2.517327 4.194788 2.735321 9.115583 3.752059 46 H 5.641534 6.902077 3.003036 9.652836 6.636792 47 H 6.653924 7.874198 3.486429 10.575072 7.729559 48 H 6.076715 6.861491 4.185458 11.332887 6.940254 11 12 13 14 15 11 C 0.000000 12 C 2.523356 0.000000 13 C 3.343310 1.553585 0.000000 14 C 4.761060 2.549753 1.563951 0.000000 15 C 5.837605 3.921413 2.559941 1.535497 0.000000 16 C 5.441438 2.967597 2.521364 1.506416 2.487568 17 C 7.218551 4.773911 4.810732 3.917155 4.684626 18 C 6.663118 4.354250 4.257285 3.669187 4.360309 19 C 10.320450 8.892677 8.892041 8.910711 9.277917 20 C 7.364652 5.317769 5.262664 4.931844 5.495692 21 C 8.333730 6.337639 6.493228 6.137951 6.787681 22 C 9.203411 7.409597 7.555665 7.334535 7.902989 23 C 9.205656 7.603681 7.590138 7.529068 7.943182 24 C 8.337406 6.779570 6.571926 6.589842 6.879589 25 C 7.374030 5.593942 5.323971 5.230310 5.568532 26 C 3.217937 2.512227 1.526222 2.538047 3.004118 27 C 3.598869 3.566858 2.532847 3.629327 3.682922 28 C 4.232818 4.701706 3.806325 4.779296 4.686424 29 C 4.541013 5.063378 4.350673 5.133855 5.128043 30 C 4.239524 4.382925 3.849012 4.427761 4.661077 31 C 3.582721 3.107829 2.563051 3.125070 3.626687 32 H 3.131154 4.459885 5.201350 6.633820 7.613377 33 H 1.080503 2.856358 3.533872 4.814199 5.835979 34 H 4.357506 2.650522 1.924603 2.493799 3.082589 35 H 4.878138 2.751527 2.166662 1.092228 2.154837 36 H 8.143029 5.732029 5.869770 4.953882 5.684573 37 H 8.572927 6.486261 6.781756 6.303537 7.067626 38 H 10.031659 8.262073 8.512157 8.264164 8.883672 39 H 8.589868 7.243075 6.916946 7.065328 7.216801 40 H 6.840375 5.127822 4.620529 4.608431 4.789560 41 H 3.899634 3.805981 2.724595 3.871214 3.833509 42 H 5.364613 6.107880 5.433512 6.185665 6.096219 43 H 4.897721 5.066020 4.698249 5.102212 5.374306 44 H 2.737969 1.090479 2.190023 2.810313 4.228805 45 H 3.309935 1.090372 2.180572 2.760246 4.196903 46 H 6.016389 4.218715 2.780136 2.168988 1.091971 47 H 6.795654 4.716257 3.511051 2.172043 1.092416 48 H 5.800345 4.242742 2.824377 2.173836 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431577 0.000000 18 C 2.226560 1.365969 0.000000 19 C 7.735421 6.614068 5.702783 0.000000 20 C 3.596515 2.537575 1.474738 4.228131 0.000000 21 C 4.717058 3.035008 2.503602 3.719818 1.400103 22 C 5.973003 4.411790 3.775543 2.453641 2.420834 23 C 6.316705 5.203019 4.267154 1.435637 2.792494 24 C 5.538195 4.939118 3.764697 2.454225 2.420797 25 C 4.155488 3.756472 2.486748 3.720708 1.399682 26 C 3.866620 6.243192 5.749869 10.263705 6.751826 27 C 4.882785 7.242281 6.557740 10.505639 7.368123 28 C 6.138541 8.535950 7.911764 11.842098 8.749762 29 C 6.585644 8.991009 8.552681 12.886038 9.541907 30 C 5.873710 8.212606 7.955535 12.698447 9.081159 31 C 4.527096 6.846668 6.598063 11.454760 7.748050 32 H 6.802784 8.005334 7.101820 8.872945 7.178018 33 H 5.698900 7.611708 7.191967 11.227856 8.045519 34 H 2.460186 4.202787 3.182903 7.075766 3.778176 35 H 2.119969 4.266557 4.328873 9.791109 5.699081 36 H 3.490067 1.079748 2.208439 6.611017 2.939609 37 H 4.822924 2.753720 2.729043 4.585028 2.160860 38 H 6.859976 5.077701 4.648970 2.674671 3.403803 39 H 6.179720 5.875575 4.633402 2.675690 3.403841 40 H 3.777648 4.022558 2.686038 4.594354 2.150576 41 H 4.905018 7.145882 6.287170 9.748774 6.910603 42 H 7.650963 10.058889 9.630629 13.905018 10.613945 43 H 6.516861 8.770597 8.654130 13.589146 9.854767 44 H 3.358796 5.097575 4.952793 9.790320 6.060741 45 H 2.576713 3.927830 3.506620 8.031585 4.421910 46 H 2.771940 4.807585 4.203924 8.591869 5.104276 47 H 2.697755 4.501656 4.416760 9.467436 5.611274 48 H 3.440283 5.716838 5.413123 10.251030 6.539261 21 22 23 24 25 21 C 0.000000 22 C 1.385600 0.000000 23 C 2.407704 1.399551 0.000000 24 C 2.788634 2.426043 1.398992 0.000000 25 C 2.413989 2.788854 2.407828 1.386159 0.000000 26 C 8.007727 9.045045 9.002051 7.908919 6.706039 27 C 8.682574 9.585798 9.343895 8.138389 7.062256 28 C 10.065786 10.969264 10.704845 9.479347 8.427447 29 C 10.820279 11.823424 11.686025 10.516124 9.382792 30 C 10.294258 11.397785 11.422866 10.347059 9.124334 31 C 8.937405 10.065225 10.150192 9.124818 7.869842 32 H 7.933943 8.366262 8.091489 7.344262 6.857349 33 H 9.044090 10.000897 10.060837 9.173920 8.127486 34 H 5.096703 5.982574 5.822310 4.712922 3.531720 35 H 6.793300 8.061572 8.386372 7.535074 6.162637 36 H 2.942397 4.261595 5.272016 5.280605 4.280605 37 H 1.084461 2.133576 3.385829 3.872850 3.401536 38 H 2.147159 1.083886 2.157017 3.407671 3.872712 39 H 3.872608 3.407795 2.156478 1.083983 2.147772 40 H 3.395198 3.872406 3.391067 2.142753 1.083568 41 H 8.243807 9.032126 8.658251 7.400014 6.425670 42 H 11.898370 12.890419 12.725123 11.535641 10.424161 43 H 11.020703 12.176392 12.284957 11.255618 10.000197 44 H 6.998097 8.150574 8.471313 7.718839 6.494476 45 H 5.340380 6.428711 6.725297 6.024482 4.850874 46 H 6.463044 7.449983 7.320378 6.160336 4.928964 47 H 6.816759 7.973875 8.116525 7.143593 5.827507 48 H 7.844786 8.946932 8.939158 7.825611 6.543456 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405846 1.385380 0.000000 29 C 2.824871 2.428749 1.385026 0.000000 30 C 2.442887 2.786029 2.381066 1.390396 0.000000 31 C 1.394833 2.379002 2.720769 2.393902 1.384249 32 H 5.568998 5.504443 6.286879 7.056132 7.107646 33 H 3.042110 3.525294 3.900256 3.889586 3.446289 34 H 3.197060 3.608696 4.993184 5.876804 5.635314 35 H 2.757494 4.039224 4.997826 5.054453 4.098344 36 H 7.296738 8.317394 9.605975 10.030545 9.207593 37 H 8.305241 9.120678 10.489326 11.129291 10.478972 38 H 10.016307 10.601811 11.986084 12.810039 12.338681 39 H 8.136782 8.182009 9.470193 10.599909 10.572355 40 H 5.901527 6.143037 7.486646 8.491055 8.323652 41 H 2.145773 1.081632 2.146206 3.402927 3.867555 42 H 3.907843 3.404509 2.147307 1.083162 2.162456 43 H 3.409949 3.868944 3.377691 2.162444 1.083413 44 H 2.749640 3.988857 4.923831 4.982588 4.054675 45 H 3.461233 4.469548 5.690279 6.120782 5.429617 46 H 3.332292 3.678627 4.771945 5.477857 5.250118 47 H 4.010967 4.743611 5.668210 5.992066 5.428132 48 H 2.669199 3.205907 3.957832 4.273130 3.878606 31 32 33 34 35 31 C 0.000000 32 H 6.412108 0.000000 33 H 2.986758 4.162028 0.000000 34 H 4.435331 5.005877 4.923268 0.000000 35 H 2.822706 7.125932 4.725441 3.495762 0.000000 36 H 7.844098 8.817888 8.541805 5.242680 5.211717 37 H 9.100177 8.391401 9.217708 5.626998 6.805725 38 H 10.991598 9.111861 10.833784 7.003219 8.928590 39 H 9.426325 7.393182 9.451977 4.998740 8.072905 40 H 7.126994 6.506461 7.552989 2.756796 5.623710 41 H 3.366901 5.161770 4.103431 3.168183 4.521869 42 H 3.386798 7.816365 4.651688 6.930071 6.061935 43 H 2.135447 7.900999 3.968631 6.556964 4.570930 44 H 2.818307 5.160009 2.703251 3.631381 2.566315 45 H 4.112551 4.600462 3.799750 2.536919 3.068862 46 H 4.259897 7.383555 6.171626 2.653761 3.061279 47 H 4.434664 8.582839 6.759378 3.896677 2.513804 48 H 3.079051 7.835347 5.638526 3.748021 2.474117 36 37 38 39 40 36 H 0.000000 37 H 2.336591 0.000000 38 H 4.727039 2.458069 0.000000 39 H 6.291070 4.956787 4.302377 0.000000 40 H 4.746648 4.297484 4.956272 2.472729 0.000000 41 H 8.221614 8.793477 10.070443 7.341101 5.461730 42 H 11.094518 12.212379 13.881501 11.578767 9.512772 43 H 9.716413 11.121593 13.085443 11.533420 9.241181 44 H 5.987885 7.000944 8.947012 8.243530 6.076127 45 H 4.833568 5.445014 7.240931 6.599494 4.559849 46 H 5.818545 6.900632 8.477198 6.381544 4.041206 47 H 5.393702 7.007619 8.908121 7.554553 5.156356 48 H 6.714676 8.126297 9.937645 8.086936 5.700853 41 42 43 44 45 41 H 0.000000 42 H 4.287688 0.000000 43 H 4.950552 2.519195 0.000000 44 H 4.471389 5.979408 4.534682 0.000000 45 H 4.538819 7.175885 6.085574 1.772355 0.000000 46 H 3.517991 6.438089 6.084781 4.762080 4.408650 47 H 4.912217 6.911941 6.008929 4.910554 4.851415 48 H 3.563456 5.174708 4.577259 4.425580 4.754888 46 47 48 46 H 0.000000 47 H 1.776159 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321105 0.0729827 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5325512368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4900970447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000054 -0.000025 0.000013 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2800 2681. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000002267 0.000001195 0.000001007 2 9 0.000000856 0.000002153 0.000001139 3 9 -0.000002781 0.000000533 0.000000158 4 8 -0.000001401 -0.000001305 0.000002021 5 7 0.000000882 -0.000000178 -0.000000365 6 7 0.000003847 -0.000002694 0.000003330 7 7 -0.000001565 -0.000004502 -0.000000451 8 7 0.000000465 0.000000294 -0.000002026 9 7 -0.000001138 -0.000001645 -0.000002796 10 6 0.000000394 0.000000953 -0.000002154 11 6 0.000007194 0.000004556 -0.000000161 12 6 -0.000000925 -0.000001456 0.000000503 13 6 0.000001996 -0.000000878 -0.000001116 14 6 -0.000000886 -0.000001002 0.000003064 15 6 -0.000000549 0.000001877 -0.000000530 16 6 -0.000000792 0.000004058 -0.000001142 17 6 -0.000000668 0.000001068 0.000002146 18 6 -0.000001120 0.000000026 0.000002366 19 6 -0.000001439 -0.000002476 -0.000002348 20 6 0.000000004 -0.000000863 -0.000000192 21 6 0.000001376 -0.000000492 0.000000829 22 6 -0.000000260 -0.000000395 -0.000002568 23 6 0.000001226 -0.000002351 -0.000002023 24 6 -0.000000999 -0.000001412 -0.000000089 25 6 0.000000537 -0.000002185 0.000000844 26 6 -0.000001157 0.000002941 0.000002002 27 6 -0.000000276 -0.000000393 0.000000870 28 6 0.000001348 -0.000000732 -0.000002569 29 6 -0.000001505 0.000002474 0.000001027 30 6 -0.000000357 0.000001115 0.000001842 31 6 0.000000351 -0.000000446 -0.000001231 32 1 0.000001337 -0.000002048 -0.000000634 33 1 0.000001155 -0.000000303 0.000001172 34 1 0.000000852 0.000000497 -0.000001577 35 1 -0.000001046 0.000000806 0.000001581 36 1 -0.000000222 0.000000786 0.000000134 37 1 0.000000198 -0.000000467 0.000000886 38 1 -0.000000332 -0.000001258 -0.000000172 39 1 -0.000000906 -0.000002199 -0.000002256 40 1 -0.000000025 -0.000001089 -0.000001916 41 1 -0.000000747 -0.000000189 -0.000000630 42 1 -0.000001060 0.000001050 0.000000276 43 1 0.000000204 0.000001772 0.000000643 44 1 0.000000598 0.000001219 -0.000000157 45 1 0.000001171 -0.000000003 0.000001508 46 1 -0.000002493 0.000001194 -0.000000177 47 1 -0.000001892 0.000001498 0.000000485 48 1 -0.000001721 0.000000893 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007194 RMS 0.000001641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004999 RMS 0.000000877 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= 5.90D-10 DEPred=-2.22D-11 R=-2.66D+01 Trust test=-2.66D+01 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00235 0.00316 0.00432 0.00803 Eigenvalues --- 0.00936 0.01071 0.01180 0.01198 0.01535 Eigenvalues --- 0.01692 0.01854 0.01972 0.02010 0.02032 Eigenvalues --- 0.02089 0.02146 0.02155 0.02179 0.02201 Eigenvalues --- 0.02207 0.02228 0.02237 0.02263 0.02274 Eigenvalues --- 0.02342 0.02382 0.02435 0.02591 0.02620 Eigenvalues --- 0.02936 0.03341 0.03645 0.04457 0.04733 Eigenvalues --- 0.05084 0.05229 0.05347 0.05537 0.05608 Eigenvalues --- 0.05881 0.05986 0.06348 0.07069 0.07671 Eigenvalues --- 0.07973 0.08376 0.08771 0.09310 0.12067 Eigenvalues --- 0.13399 0.13532 0.14070 0.14730 0.15414 Eigenvalues --- 0.15669 0.15885 0.15929 0.15952 0.15994 Eigenvalues --- 0.16028 0.16072 0.16094 0.16753 0.17421 Eigenvalues --- 0.19202 0.19658 0.20006 0.21452 0.21654 Eigenvalues --- 0.21891 0.22036 0.22512 0.23154 0.23422 Eigenvalues --- 0.23643 0.23991 0.24436 0.24913 0.25016 Eigenvalues --- 0.25188 0.25317 0.25823 0.26785 0.27501 Eigenvalues --- 0.28365 0.29115 0.30014 0.30570 0.31378 Eigenvalues --- 0.32390 0.33042 0.33847 0.34400 0.34555 Eigenvalues --- 0.34626 0.34840 0.34952 0.35253 0.35282 Eigenvalues --- 0.35477 0.35520 0.35575 0.35660 0.35707 Eigenvalues --- 0.35835 0.36073 0.36154 0.36924 0.37158 Eigenvalues --- 0.37661 0.39222 0.39734 0.41568 0.42646 Eigenvalues --- 0.42786 0.44880 0.45338 0.45832 0.46206 Eigenvalues --- 0.46591 0.47157 0.47560 0.48066 0.48428 Eigenvalues --- 0.48709 0.49202 0.50359 0.51419 0.52033 Eigenvalues --- 0.53344 0.53611 0.55499 0.56058 0.60735 Eigenvalues --- 0.63070 0.68170 1.28473 Eigenvalue 1 is 9.97D-09 Eigenvector: D19 D18 D17 D75 D76 1 0.36241 0.35578 0.32067 -0.27011 -0.26594 D73 D16 D74 D15 D14 1 -0.25930 0.25528 -0.25513 0.24865 0.21354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-3.46938386D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02799 -0.02202 0.01297 0.93497 0.04608 Iteration 1 RMS(Cart)= 0.00006000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 -0.00001 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84020 0.00000 0.00000 0.00000 -0.00001 1.84019 R7 2.55534 0.00000 0.00001 0.00000 0.00001 2.55535 R8 2.54097 0.00000 0.00001 0.00000 0.00001 2.54098 R9 2.73449 0.00000 0.00001 0.00000 0.00001 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49620 0.00000 -0.00001 0.00000 -0.00001 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60706 0.00000 0.00001 0.00000 0.00001 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00001 0.00000 0.00000 2.95544 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84671 0.00000 -0.00001 0.00000 -0.00001 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71296 0.00000 -0.00001 0.00000 -0.00001 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61840 R36 2.04933 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00001 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86211 0.00000 0.00001 0.00000 0.00001 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78794 0.00000 -0.00001 0.00000 -0.00001 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14432 0.00000 -0.00001 0.00000 -0.00001 2.14431 A14 2.20985 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95458 0.00000 0.00001 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93074 0.00000 -0.00001 0.00000 -0.00001 1.93073 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00001 1.89751 A21 1.91419 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86904 0.00000 0.00001 0.00000 0.00001 1.86905 A24 1.91541 0.00000 -0.00001 0.00000 -0.00001 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92737 0.00000 0.00000 0.00000 -0.00001 1.92736 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88489 0.00000 0.00001 0.00000 0.00001 1.88490 A30 1.91497 0.00000 0.00001 0.00000 0.00001 1.91498 A31 1.90259 0.00000 -0.00001 0.00000 0.00000 1.90259 A32 1.88980 0.00000 -0.00001 0.00000 -0.00001 1.88979 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92859 0.00000 0.00001 0.00000 0.00001 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11024 0.00000 0.00000 0.00000 -0.00001 2.11023 A44 2.24673 0.00000 0.00001 0.00000 0.00001 2.24674 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08172 0.00000 0.00000 0.00000 -0.00001 2.08171 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07921 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09996 0.00000 0.00001 0.00000 0.00001 2.09997 A53 2.07665 0.00000 0.00000 0.00000 0.00000 2.07664 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 -0.00001 0.00000 -0.00001 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00001 0.00000 0.00001 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09202 A66 2.09889 0.00000 0.00000 0.00000 0.00001 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08851 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11863 A80 2.08307 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05149 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14242 0.00000 -0.00002 0.00000 -0.00002 3.14240 D1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D2 3.12797 0.00000 0.00000 0.00000 -0.00001 3.12797 D3 0.00816 0.00000 0.00000 0.00000 0.00000 0.00815 D4 -3.11255 0.00000 0.00001 0.00000 0.00001 -3.11254 D5 1.25267 0.00000 0.00000 0.00000 0.00001 1.25267 D6 -0.86166 0.00000 0.00001 0.00001 0.00002 -0.86164 D7 -2.96208 0.00000 0.00001 0.00001 0.00002 -2.96206 D8 0.00543 0.00000 0.00000 0.00000 0.00000 0.00543 D9 3.08586 0.00000 0.00001 -0.00001 0.00000 3.08586 D10 -0.00664 0.00000 0.00001 0.00000 0.00001 -0.00664 D11 -3.14157 0.00000 0.00001 0.00000 0.00001 -3.14157 D12 -3.08045 0.00000 0.00000 0.00001 0.00000 -3.08045 D13 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0.00000 0.00001 0.00001 0.00002 2.04238 D51 -1.06647 0.00000 -0.00002 0.00001 -0.00001 -1.06648 D52 -2.13190 0.00000 0.00000 0.00001 0.00001 -2.13189 D53 1.04246 0.00000 -0.00003 0.00001 -0.00002 1.04244 D54 1.00572 0.00000 0.00000 0.00000 0.00000 1.00572 D55 3.10258 0.00000 0.00000 -0.00001 -0.00001 3.10258 D56 -1.08942 0.00000 0.00000 0.00000 -0.00001 -1.08943 D57 -1.13280 0.00000 0.00000 0.00000 -0.00001 -1.13281 D58 0.96406 0.00000 -0.00001 0.00000 -0.00001 0.96405 D59 3.05524 0.00000 -0.00001 0.00000 -0.00001 3.05522 D60 3.08363 0.00000 0.00001 0.00000 0.00000 3.08364 D61 -1.10269 0.00000 0.00000 0.00000 0.00000 -1.10269 D62 0.98849 0.00000 0.00000 0.00000 0.00000 0.98849 D63 2.36891 0.00000 -0.00007 0.00000 -0.00007 2.36884 D64 -0.78769 0.00000 -0.00007 0.00000 -0.00007 -0.78776 D65 -1.76576 0.00000 -0.00006 0.00000 -0.00006 -1.76581 D66 1.36083 0.00000 -0.00006 -0.00001 -0.00007 1.36077 D67 0.30890 0.00000 -0.00007 0.00000 -0.00006 0.30883 D68 -2.84770 0.00000 -0.00007 0.00000 -0.00007 -2.84777 D69 -0.01464 0.00000 0.00000 0.00000 0.00000 -0.01463 D70 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D71 3.10399 0.00000 -0.00001 0.00000 -0.00001 3.10397 D72 -0.02660 0.00000 -0.00002 0.00000 -0.00002 -0.02662 D73 2.83224 0.00000 -0.00002 0.00002 0.00001 2.83225 D74 -0.30744 0.00000 -0.00001 0.00002 0.00001 -0.30743 D75 -0.32086 0.00000 -0.00001 0.00002 0.00001 -0.32085 D76 2.82265 0.00000 -0.00001 0.00002 0.00001 2.82266 D77 3.13187 0.00000 0.00002 0.00000 0.00002 3.13189 D78 -0.02872 0.00000 0.00002 0.00000 0.00002 -0.02870 D79 -0.01163 0.00000 0.00001 0.00000 0.00001 -0.01161 D80 3.11098 0.00000 0.00001 0.00000 0.00001 3.11099 D81 -3.13550 0.00000 -0.00002 0.00000 -0.00002 -3.13552 D82 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 D83 0.00797 0.00000 -0.00001 0.00000 -0.00001 0.00796 D84 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13855 0.00000 -0.00002 0.00000 -0.00003 3.13853 D90 0.00082 0.00000 -0.00001 0.00000 -0.00001 0.00081 D91 0.00671 0.00000 -0.00002 0.00000 -0.00003 0.00669 D92 -3.13102 0.00000 -0.00001 0.00000 -0.00001 -3.13103 D93 3.14104 0.00000 0.00002 0.00001 0.00003 3.14106 D94 0.00235 0.00000 0.00002 0.00000 0.00002 0.00237 D95 -0.00442 0.00000 0.00001 0.00000 0.00001 -0.00441 D96 3.14008 0.00000 0.00001 0.00000 0.00001 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13549 0.00000 -0.00001 0.00000 -0.00001 -3.13550 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00319 0.00000 -0.00001 0.00000 0.00000 0.00318 D101 -3.10908 0.00000 -0.00002 -0.00001 -0.00003 -3.10910 D102 0.02651 0.00000 -0.00002 0.00000 -0.00002 0.02649 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13710 0.00000 0.00001 0.00000 0.00001 3.13711 D105 -0.02300 0.00000 0.00003 0.00000 0.00004 -0.02297 D106 3.10789 0.00000 0.00002 0.00000 0.00002 3.10792 D107 -3.13280 0.00000 0.00001 0.00000 0.00001 -3.13279 D108 -0.00190 0.00000 -0.00001 0.00000 -0.00001 -0.00191 D109 3.13955 0.00000 0.00000 0.00001 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00001 -0.00012 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 -0.00001 -3.14063 D114 0.00017 0.00000 0.00001 0.00000 0.00000 0.00017 D115 -0.00095 0.00000 -0.00001 0.00000 -0.00001 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14119 0.00000 0.00000 0.00000 0.00001 3.14120 D119 -3.14019 0.00000 -0.00001 0.00000 -0.00001 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13194 0.00000 -0.00001 0.00000 -0.00001 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00001 0.00086 D123 -0.00868 0.00000 -0.00001 0.00000 -0.00001 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-5.250960D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992427 7.926258 6.674475 2 9 0 -2.012810 10.810220 2.836200 3 9 0 2.405663 9.478085 -0.005491 4 8 0 1.073158 8.394350 4.464427 5 7 0 1.118386 11.165201 5.087068 6 7 0 2.145380 10.901986 5.926435 7 7 0 2.710413 12.537546 4.470295 8 7 0 -0.510283 7.358264 6.485308 9 7 0 3.788296 4.284576 11.982182 10 6 0 3.071120 11.749453 5.517630 11 6 0 1.475799 12.135500 4.227534 12 6 0 -0.105452 10.395138 5.143033 13 6 0 -0.065146 9.168720 4.190194 14 6 0 -1.364593 8.317179 4.369815 15 6 0 -1.370802 7.101480 3.431843 16 6 0 -1.497901 7.857764 5.798253 17 6 0 -2.208675 7.236058 8.038981 18 6 0 -0.890102 7.008177 7.764557 19 6 0 2.997598 4.747256 11.271072 20 6 0 0.110569 6.431333 8.681484 21 6 0 -0.107815 6.401552 10.064130 22 6 0 0.833093 5.847170 10.916909 23 6 0 2.017935 5.319335 10.391282 24 6 0 2.251973 5.351912 9.012392 25 6 0 1.301730 5.905106 8.168325 26 6 0 0.058988 9.653602 2.748378 27 6 0 1.184418 9.329532 1.992907 28 6 0 1.307911 9.805447 0.697709 29 6 0 0.345555 10.605356 0.104148 30 6 0 -0.782875 10.935019 0.846552 31 6 0 -0.904608 10.458191 2.140366 32 1 0 4.038779 11.805452 5.995669 33 1 0 0.814042 12.512945 3.461311 34 1 0 0.913088 7.954405 5.318294 35 1 0 -2.220336 8.953373 4.133338 36 1 0 -2.757007 7.022367 8.944257 37 1 0 -1.011043 6.829407 10.485052 38 1 0 0.658639 5.829506 11.986519 39 1 0 3.171195 4.943606 8.608245 40 1 0 1.477009 5.926975 7.099250 41 1 0 1.959529 8.711317 2.425274 42 1 0 0.477154 10.960366 -0.910688 43 1 0 -1.567716 11.557590 0.433982 44 1 0 -0.945208 11.045648 4.896467 45 1 0 -0.213819 10.059727 6.174863 46 1 0 -0.489617 6.482508 3.612908 47 1 0 -2.265653 6.497508 3.598675 48 1 0 -1.362900 7.423538 2.388149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899923 0.000000 3 F 8.727514 5.419658 0.000000 4 O 4.651064 4.243907 4.788551 0.000000 5 N 5.468948 3.872571 5.517029 2.840306 0.000000 6 N 5.984278 5.181556 6.105980 3.094409 1.352233 7 N 7.657988 5.287982 5.430087 4.454965 2.190500 8 N 2.553320 5.243050 7.424746 2.768523 4.370401 9 N 9.349428 12.644597 13.137295 8.987706 10.100198 10 C 7.260972 5.823965 6.008894 4.044478 2.083244 11 C 6.608349 3.982784 5.083799 3.770204 1.344628 12 C 4.095766 3.021885 5.801206 2.419252 1.447035 13 C 4.035386 2.884652 4.878973 1.403776 2.488185 14 C 2.848530 2.997902 5.891166 2.440806 3.845890 15 C 3.718143 3.810737 5.632513 2.951386 5.044765 16 C 1.733800 4.213774 7.179604 2.945736 4.276668 17 C 1.718290 6.315214 9.541087 4.988938 5.934753 18 C 2.539867 6.324928 8.794099 4.082490 5.337023 19 C 8.192384 11.533030 12.243039 7.958340 9.108422 20 C 3.986411 7.605967 9.487555 4.750114 6.028683 21 C 4.704835 8.678037 10.824966 6.059919 6.997647 22 C 6.079100 9.900954 11.617029 6.941202 7.896195 23 C 6.761245 10.172315 11.204394 6.743585 7.944685 24 C 6.292602 9.280455 9.918223 5.597323 7.105456 25 C 4.975584 7.967301 8.988667 4.468495 6.098882 26 C 5.263942 2.374410 3.622359 2.357771 2.979384 27 C 6.429019 3.622961 2.346722 2.644873 3.598315 28 C 7.599078 4.075525 1.344141 4.029202 4.599058 29 C 7.841485 3.614964 2.350916 4.942670 5.073479 30 C 6.920943 2.342438 3.607688 4.794671 4.652930 31 C 5.597125 1.355071 4.064875 3.684054 3.643545 32 H 8.058956 6.898873 6.640604 4.772339 3.124767 33 H 6.771361 3.358739 4.874664 4.246906 2.133572 34 H 4.134376 4.783027 5.735161 0.973789 3.225651 35 H 2.847537 2.274536 6.229374 3.356967 4.116898 36 H 2.454456 7.225650 10.619873 6.051560 6.860003 37 H 4.432772 8.680746 11.346404 6.560554 7.243743 38 H 6.778235 10.755115 12.655929 7.958148 8.734039 39 H 7.115189 9.726642 9.764425 5.786244 7.437805 40 H 4.914613 7.361964 7.996882 3.632262 5.622854 41 H 6.572206 4.511510 2.587584 2.245944 3.716748 42 H 8.875725 4.501292 2.595320 5.985943 6.035413 43 H 7.359356 2.554862 4.506131 5.764095 5.387052 44 H 4.133160 2.332359 6.141236 3.360035 2.075823 45 H 3.538639 3.866042 6.737713 2.712080 2.044539 46 H 4.209711 4.653222 5.518056 2.611990 5.165891 47 H 3.468439 4.386887 6.610223 3.936394 5.954359 48 H 4.613098 3.477462 4.914544 3.344814 5.238414 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463502 6.423249 0.000000 9 N 9.119285 11.211681 7.625022 0.000000 10 C 1.319968 1.359453 5.748512 9.900968 0.000000 11 C 2.203670 1.320926 5.644825 11.274716 2.087685 12 C 2.436568 3.601609 3.344875 9.963644 3.473486 13 C 3.302298 4.373920 2.956932 9.970906 4.272989 14 C 4.628629 5.867476 2.474808 10.038042 5.724817 15 C 5.747206 6.876446 3.182778 10.375911 6.759055 16 C 4.749445 6.432243 1.302665 8.885523 6.008323 17 C 6.071217 8.064659 2.305075 7.760396 7.389464 18 C 5.268263 7.374944 1.379602 6.862490 6.574166 19 C 8.195860 10.345127 6.482756 1.159721 9.063016 20 C 5.631828 7.859970 2.463300 5.387843 6.859827 21 C 6.515467 8.768342 3.726291 4.831169 7.705604 22 C 7.223441 9.478623 4.871052 3.508523 8.306499 23 C 7.149622 9.361634 5.079936 2.595355 8.136836 24 C 6.351206 8.513175 4.247547 3.509864 7.335727 25 C 5.541357 7.723282 2.868381 4.832662 6.656825 26 C 4.001443 4.279274 4.422363 11.313590 4.597205 27 C 4.343812 4.330989 5.190335 11.489881 4.673257 28 C 5.407711 4.864544 6.541471 12.805142 5.488143 29 C 6.101344 5.328147 7.210775 13.888572 6.167937 30 C 5.863530 5.282297 6.683042 13.752318 6.110282 31 C 4.881977 4.777098 5.351968 12.529893 5.373982 32 H 2.099048 2.151112 6.380532 9.615854 1.080750 33 H 3.231793 2.148227 6.121204 12.213005 3.147344 34 H 3.252171 4.995465 1.934758 8.132765 4.370266 35 H 5.106052 6.105090 3.316688 10.931865 6.142787 36 H 6.942052 8.962489 3.347690 7.717867 8.249495 37 H 6.879673 9.088971 4.065514 5.634822 8.096060 38 H 8.041460 10.281109 5.828105 3.490212 9.094634 39 H 6.614128 8.660420 4.887813 3.492647 7.475390 40 H 5.154896 7.220273 2.524845 5.646463 6.240509 41 H 4.134211 4.402950 4.941113 10.689944 4.475329 42 H 7.037943 6.035720 8.285585 14.891472 6.976717 43 H 6.662127 5.962761 7.441173 14.660986 6.884699 44 H 3.260860 3.971265 4.038611 10.877753 4.124570 45 H 2.517327 4.194791 2.735356 9.115605 3.752059 46 H 5.641578 6.902086 3.003008 9.652782 6.636831 47 H 6.653955 7.874199 3.486384 10.574997 7.729583 48 H 6.076767 6.861508 4.185443 11.332845 6.940297 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343305 1.553585 0.000000 14 C 4.761056 2.549748 1.563953 0.000000 15 C 5.837604 3.921411 2.559944 1.535497 0.000000 16 C 5.441423 2.967574 2.521359 1.506410 2.487572 17 C 7.218519 4.773871 4.810724 3.917152 4.684641 18 C 6.663142 4.354258 4.257296 3.669183 4.360297 19 C 10.320535 8.892713 8.892051 8.910690 9.277866 20 C 7.364716 5.317804 5.262685 4.931836 5.495661 21 C 8.333777 6.337659 6.493240 6.137943 6.787655 22 C 9.203473 7.409623 7.555675 7.334522 7.902953 23 C 9.205749 7.603727 7.590157 7.529052 7.943134 24 C 8.337528 6.779639 6.571960 6.589831 6.879536 25 C 7.374141 5.594010 5.324008 5.230302 5.568483 26 C 3.217930 2.512228 1.526222 2.538044 3.004122 27 C 3.598877 3.566872 2.532852 3.629326 3.682920 28 C 4.232849 4.701728 3.806332 4.779287 4.686409 29 C 4.541047 5.063395 4.350675 5.133837 5.128020 30 C 4.239552 4.382936 3.849011 4.427738 4.661053 31 C 3.582733 3.107835 2.563050 3.125054 3.626673 32 H 3.131150 4.459891 5.201374 6.633843 7.613417 33 H 1.080502 2.856356 3.533848 4.814176 5.835955 34 H 4.357518 2.650532 1.924608 2.493802 3.082585 35 H 4.878137 2.751527 2.166668 1.092228 2.154834 36 H 8.142988 5.731982 5.869758 4.953875 5.684587 37 H 8.572954 6.486270 6.781766 6.303538 7.067617 38 H 10.031708 8.262090 8.512162 8.264150 8.883638 39 H 8.590014 7.243156 6.916984 7.065314 7.216737 40 H 6.840507 5.127908 4.620580 4.608426 4.789505 41 H 3.899637 3.805997 2.724604 3.871223 3.833518 42 H 5.364658 6.107901 5.433514 6.185643 6.096189 43 H 4.897755 5.066031 4.698249 5.102186 5.374278 44 H 2.737978 1.090481 2.190020 2.810301 4.228796 45 H 3.309944 1.090374 2.180575 2.760246 4.196903 46 H 6.016390 4.218713 2.780139 2.168987 1.091969 47 H 6.795652 4.716251 3.511054 2.172042 1.092416 48 H 5.800356 4.242755 2.824392 2.173843 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735407 6.614063 5.702773 0.000000 20 C 3.596512 2.537575 1.474736 4.228122 0.000000 21 C 4.717054 3.035003 2.503597 3.719811 1.400103 22 C 5.972994 4.411783 3.775534 2.453635 2.420829 23 C 6.316695 5.203017 4.267147 1.435634 2.792489 24 C 5.538189 4.939121 3.764696 2.454221 2.420797 25 C 4.155485 3.756476 2.486750 3.720701 1.399683 26 C 3.866611 6.243180 5.749879 10.263721 6.751846 27 C 4.882786 7.242287 6.557764 10.505675 7.368159 28 C 6.138535 8.535949 7.911784 11.842143 8.749796 29 C 6.585624 8.990987 8.552685 12.886072 9.541928 30 C 5.873680 8.212567 7.955526 12.698464 9.081167 31 C 4.527069 6.846633 6.598055 11.454771 7.748057 32 H 6.802797 8.005321 7.101878 8.873109 7.178132 33 H 5.698868 7.611664 7.191975 11.227921 8.045563 34 H 2.460197 4.202804 3.182930 7.075771 3.778204 35 H 2.119956 4.266539 4.328864 9.791093 5.699073 36 H 3.490068 1.079748 2.208445 6.611027 2.939620 37 H 4.822928 2.753716 2.729043 4.585018 2.160865 38 H 6.859966 5.077690 4.648959 2.674670 3.403797 39 H 6.179711 5.875577 4.633400 2.675694 3.403840 40 H 3.777649 4.022569 2.686046 4.594347 2.150581 41 H 4.905034 7.145909 6.287211 9.748820 6.910654 42 H 7.650939 10.058863 9.630632 13.905058 10.613966 43 H 6.516824 8.770546 8.654112 13.589159 9.854767 44 H 3.358764 5.097521 4.952792 9.790355 6.060769 45 H 2.576693 3.927785 3.506629 8.031618 4.421948 46 H 2.771949 4.807611 4.203916 8.591813 5.104244 47 H 2.697755 4.501669 4.416730 9.467358 5.611217 48 H 3.440289 5.716852 5.413117 10.250988 6.539239 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788636 2.426043 1.398990 0.000000 25 C 2.413990 2.788851 2.407823 1.386157 0.000000 26 C 8.007739 9.045058 9.002074 7.908957 6.706077 27 C 8.682601 9.585827 9.343936 8.138446 7.062312 28 C 10.065815 10.969297 10.704891 9.479408 8.427503 29 C 10.820294 11.823445 11.686061 10.516174 9.382835 30 C 10.294259 11.397792 11.422886 10.347093 9.124362 31 C 8.937406 10.065228 10.150207 9.124846 7.869867 32 H 7.934025 8.366370 8.091658 7.344485 6.857547 33 H 9.044123 10.000944 10.060909 9.174014 8.127569 34 H 5.096719 5.982585 5.822326 4.712954 3.531763 35 H 6.793293 8.061561 8.386360 7.535067 6.162630 36 H 2.942404 4.261603 5.272027 5.280619 4.280618 37 H 1.084462 2.133572 3.385826 3.872853 3.401541 38 H 2.147154 1.083887 2.157021 3.407673 3.872710 39 H 3.872611 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872405 3.391062 2.142750 1.083570 41 H 8.243848 9.032168 8.658304 7.400084 6.425742 42 H 11.898386 12.890443 12.725163 11.535695 10.424206 43 H 11.020698 12.176393 12.284972 11.255646 10.000219 44 H 6.998114 8.150598 8.471356 7.718901 6.494534 45 H 5.340401 6.428738 6.725343 6.024551 4.850945 46 H 6.463017 7.449943 7.320325 6.160276 4.928910 47 H 6.816713 7.973814 8.116448 7.143505 5.827424 48 H 7.844767 8.946903 8.939120 7.825569 6.543419 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428751 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720768 2.393899 1.384247 32 H 5.569030 5.504512 6.286974 7.056214 7.107700 33 H 3.042075 3.525267 3.900251 3.889591 3.446296 34 H 3.197066 3.608711 4.993201 5.876816 5.635320 35 H 2.757490 4.039219 4.997810 5.054426 4.098314 36 H 7.296722 8.317398 9.605970 10.030516 9.207544 37 H 8.305250 9.120702 10.489350 11.129301 10.478969 38 H 10.016314 10.601835 11.986113 12.810056 12.338683 39 H 8.136826 8.182073 9.470264 10.599968 10.572397 40 H 5.901578 6.143105 7.486713 8.491107 8.323690 41 H 2.145776 1.081632 2.146208 3.402929 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409950 3.868945 3.377690 2.162440 1.083413 44 H 2.749634 3.988862 4.923842 4.982595 4.054676 45 H 3.461237 4.469564 5.690302 6.120800 5.429628 46 H 3.332299 3.678633 4.771940 5.477845 5.250103 47 H 4.010971 4.743611 5.668194 5.992040 5.428105 48 H 2.669216 3.205910 3.957816 4.273107 3.878588 31 32 33 34 35 31 C 0.000000 32 H 6.412140 0.000000 33 H 2.986749 4.162024 0.000000 34 H 4.435335 5.005931 4.923260 0.000000 35 H 2.822685 7.125949 4.725423 3.495770 0.000000 36 H 7.844055 8.817867 8.541753 5.242699 5.211693 37 H 9.100175 8.391441 9.217727 5.627014 6.805725 38 H 10.991597 9.111946 10.833822 7.003225 8.928578 39 H 9.426361 7.393455 9.452090 4.998773 8.072895 40 H 7.127029 6.506692 7.553087 2.756860 5.623707 41 H 3.366901 5.161847 4.103400 3.168205 4.521873 42 H 3.386795 7.816463 4.651706 6.930084 6.061903 43 H 2.135448 7.901049 3.968651 6.556969 4.570896 44 H 2.818305 5.160007 2.703256 3.631389 2.566307 45 H 4.112557 4.600462 3.799755 2.536929 3.068869 46 H 4.259888 7.383607 6.171603 2.653753 3.061276 47 H 4.434649 8.582873 6.759355 3.896669 2.513800 48 H 3.079049 7.835400 5.638512 3.748025 2.474121 36 37 38 39 40 36 H 0.000000 37 H 2.336594 0.000000 38 H 4.727040 2.458057 0.000000 39 H 6.291084 4.956791 4.302383 0.000000 40 H 4.746665 4.297493 4.956272 2.472721 0.000000 41 H 8.221642 8.793515 10.070479 7.341179 5.461816 42 H 11.094484 12.212389 13.881520 11.578831 9.512825 43 H 9.716349 11.121583 13.085439 11.533457 9.241210 44 H 5.987822 7.000951 8.947028 8.243603 6.076199 45 H 4.833519 5.445023 7.240947 6.599573 4.559937 46 H 5.818573 6.900623 8.477162 6.381470 4.041141 47 H 5.393715 7.007596 8.908066 7.554450 5.156263 48 H 6.714688 8.126293 9.937619 8.086883 5.700812 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471396 5.979417 4.534685 0.000000 45 H 4.538839 7.175905 6.085585 1.772362 0.000000 46 H 3.518007 6.438072 6.084761 4.762072 4.408648 47 H 4.912227 6.911906 6.008896 4.910541 4.851409 48 H 3.563465 5.174676 4.577237 4.425585 4.754901 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321110 0.0729819 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5299256373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4874715327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000088 0.000025 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1365 733. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000053 0.000001726 0.000000863 2 9 0.000000092 0.000001687 0.000001274 3 9 -0.000001328 0.000000012 -0.000000288 4 8 -0.000000308 0.000000228 -0.000001300 5 7 0.000001359 -0.000001290 0.000000698 6 7 0.000000916 -0.000000499 -0.000000958 7 7 0.000002548 -0.000000654 -0.000000152 8 7 -0.000000261 0.000000126 0.000000487 9 7 0.000000127 -0.000003044 -0.000001527 10 6 0.000001696 -0.000001763 -0.000000031 11 6 0.000001377 -0.000000226 0.000000597 12 6 0.000000961 0.000000831 0.000000720 13 6 0.000000569 0.000000011 0.000000507 14 6 -0.000001071 0.000000753 0.000000285 15 6 -0.000001342 0.000001071 0.000000203 16 6 -0.000000393 0.000000874 0.000000600 17 6 0.000000113 0.000000671 0.000000398 18 6 -0.000000170 0.000000458 -0.000000287 19 6 -0.000000708 -0.000002576 -0.000001992 20 6 -0.000000080 -0.000000585 -0.000000261 21 6 0.000000202 -0.000000353 0.000000091 22 6 0.000000601 -0.000001395 -0.000000324 23 6 -0.000000011 -0.000001535 -0.000000873 24 6 -0.000000260 -0.000001655 -0.000001080 25 6 -0.000000501 -0.000001211 -0.000001048 26 6 -0.000000017 0.000000632 0.000000447 27 6 -0.000000914 0.000000283 -0.000000138 28 6 -0.000000360 0.000000130 -0.000000165 29 6 -0.000000729 0.000000929 0.000000479 30 6 -0.000000357 0.000001498 0.000000546 31 6 0.000000191 0.000001219 0.000000914 32 1 0.000001856 -0.000001937 -0.000000577 33 1 0.000001258 0.000000078 0.000000482 34 1 -0.000000393 -0.000000229 0.000000033 35 1 -0.000000275 0.000001495 0.000000838 36 1 0.000000387 0.000000926 0.000000754 37 1 0.000000624 -0.000000207 -0.000000039 38 1 0.000000619 -0.000001379 -0.000000738 39 1 -0.000000993 -0.000002008 -0.000001528 40 1 -0.000000958 -0.000000812 -0.000000832 41 1 -0.000000785 -0.000000424 -0.000000434 42 1 -0.000000636 0.000001092 0.000000355 43 1 0.000000069 0.000001911 0.000001163 44 1 0.000001208 0.000000615 0.000000867 45 1 0.000000953 0.000000359 0.000000289 46 1 -0.000001735 0.000000807 -0.000000130 47 1 -0.000001627 0.000001786 0.000000424 48 1 -0.000001567 0.000001573 0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003044 RMS 0.000000987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000911 RMS 0.000000160 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= -4.98D-10 DEPred=-5.25D-10 R= 9.49D-01 Trust test= 9.49D-01 RLast= 2.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00284 0.00506 0.00540 0.00754 Eigenvalues --- 0.00931 0.01265 0.01492 0.01582 0.01833 Eigenvalues --- 0.01869 0.01919 0.01976 0.02027 0.02088 Eigenvalues --- 0.02142 0.02158 0.02183 0.02196 0.02212 Eigenvalues --- 0.02216 0.02240 0.02283 0.02294 0.02350 Eigenvalues --- 0.02369 0.02489 0.02606 0.02653 0.02886 Eigenvalues --- 0.03181 0.03512 0.04259 0.04545 0.04868 Eigenvalues --- 0.05077 0.05420 0.05550 0.05588 0.05657 Eigenvalues --- 0.05856 0.06313 0.07078 0.07336 0.07791 Eigenvalues --- 0.08085 0.08953 0.09288 0.09897 0.11372 Eigenvalues --- 0.12971 0.13568 0.14521 0.14848 0.15674 Eigenvalues --- 0.15722 0.15876 0.15889 0.15963 0.15991 Eigenvalues --- 0.16011 0.16042 0.16089 0.16619 0.18509 Eigenvalues --- 0.18895 0.19254 0.20211 0.21500 0.21813 Eigenvalues --- 0.22027 0.22102 0.22805 0.22996 0.23581 Eigenvalues --- 0.23807 0.24204 0.24575 0.24805 0.25084 Eigenvalues --- 0.25287 0.25657 0.25804 0.27406 0.27885 Eigenvalues --- 0.28708 0.28933 0.29958 0.30965 0.32202 Eigenvalues --- 0.33273 0.33817 0.33994 0.34423 0.34509 Eigenvalues --- 0.34788 0.34879 0.34958 0.35295 0.35503 Eigenvalues --- 0.35524 0.35542 0.35578 0.35639 0.35725 Eigenvalues --- 0.36045 0.36141 0.36429 0.36943 0.37494 Eigenvalues --- 0.39130 0.39861 0.41712 0.42381 0.42911 Eigenvalues --- 0.43138 0.44764 0.45223 0.45600 0.46061 Eigenvalues --- 0.46374 0.47078 0.47496 0.47963 0.48615 Eigenvalues --- 0.48733 0.49340 0.50127 0.51994 0.52891 Eigenvalues --- 0.53146 0.54540 0.55588 0.56763 0.60704 Eigenvalues --- 0.66884 0.69750 1.29224 Eigenvalue 1 is 3.28D-07 Eigenvector: D19 D18 D17 D13 D5 1 -0.27552 -0.27351 -0.23134 0.22526 -0.21962 D12 D63 D7 D9 D67 1 0.21449 -0.21284 -0.21141 -0.19305 -0.18827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-1.14398039D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.17746 0.02116 0.47845 0.03579 0.28714 Iteration 1 RMS(Cart)= 0.00001458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84020 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00000 0.00000 0.00000 2.95544 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86212 0.00000 0.00000 0.00000 0.00000 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00001 2.11151 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25692 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00001 0.00001 1.85914 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92221 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89625 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 0.00000 0.00000 0.00000 0.00000 2.15312 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023 A44 2.24674 0.00000 0.00000 0.00000 0.00000 2.24674 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08171 0.00000 0.00000 0.00000 0.00000 2.08172 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09190 0.00000 0.00000 0.00000 0.00000 2.09189 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11863 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D2 3.12797 0.00000 0.00000 -0.00001 -0.00001 3.12796 D3 0.00815 0.00000 0.00000 0.00000 0.00000 0.00816 D4 -3.11254 0.00000 0.00000 0.00000 0.00000 -3.11254 D5 1.25267 0.00000 -0.00001 0.00002 0.00001 1.25269 D6 -0.86164 0.00000 -0.00001 0.00001 0.00000 -0.86164 D7 -2.96206 0.00000 -0.00001 0.00002 0.00001 -2.96206 D8 0.00543 0.00000 0.00000 0.00000 0.00000 0.00542 D9 3.08586 0.00000 0.00001 0.00002 0.00002 3.08588 D10 -0.00664 0.00000 0.00000 0.00000 0.00001 -0.00663 D11 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D12 -3.08045 0.00000 -0.00001 -0.00002 -0.00002 -3.08047 D13 0.06781 0.00000 -0.00001 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-3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00442 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10910 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00152 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10792 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 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=-2.618064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992433 7.926238 6.674474 2 9 0 -2.012815 10.810209 2.836190 3 9 0 2.405675 9.478086 -0.005482 4 8 0 1.073156 8.394348 4.464425 5 7 0 1.118395 11.165200 5.087062 6 7 0 2.145391 10.901986 5.926423 7 7 0 2.710404 12.537575 4.470309 8 7 0 -0.510281 7.358275 6.485313 9 7 0 3.788293 4.284565 11.982178 10 6 0 3.071123 11.749468 5.517630 11 6 0 1.475793 12.135520 4.227545 12 6 0 -0.105447 10.395144 5.143029 13 6 0 -0.065146 9.168719 4.190196 14 6 0 -1.364596 8.317182 4.369818 15 6 0 -1.370809 7.101483 3.431846 16 6 0 -1.497904 7.857767 5.798257 17 6 0 -2.208678 7.236039 8.038980 18 6 0 -0.890101 7.008176 7.764558 19 6 0 2.997596 4.747246 11.271067 20 6 0 0.110571 6.431333 8.681484 21 6 0 -0.107805 6.401570 10.064132 22 6 0 0.833102 5.847185 10.916910 23 6 0 2.017935 5.319331 10.391279 24 6 0 2.251966 5.351894 9.012387 25 6 0 1.301723 5.905089 8.168322 26 6 0 0.058988 9.653598 2.748378 27 6 0 1.184421 9.329529 1.992911 28 6 0 1.307918 9.805442 0.697712 29 6 0 0.345562 10.605350 0.104148 30 6 0 -0.782872 10.935010 0.846547 31 6 0 -0.904609 10.458182 2.140361 32 1 0 4.038782 11.805469 5.995669 33 1 0 0.814029 12.512970 3.461331 34 1 0 0.913082 7.954401 5.318292 35 1 0 -2.220338 8.953378 4.133342 36 1 0 -2.757010 7.022333 8.944252 37 1 0 -1.011024 6.829443 10.485055 38 1 0 0.658655 5.829533 11.986522 39 1 0 3.171182 4.943575 8.608237 40 1 0 1.476995 5.926948 7.099245 41 1 0 1.959531 8.711316 2.425283 42 1 0 0.477165 10.960360 -0.910687 43 1 0 -1.567713 11.557579 0.433974 44 1 0 -0.945196 11.045657 4.896450 45 1 0 -0.213826 10.059743 6.174860 46 1 0 -0.489623 6.482512 3.612909 47 1 0 -2.265659 6.497512 3.598682 48 1 0 -1.362910 7.423541 2.388152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899935 0.000000 3 F 8.727520 5.419659 0.000000 4 O 4.651070 4.243907 4.788545 0.000000 5 N 5.468972 3.872585 5.517014 2.840307 0.000000 6 N 5.984304 5.181567 6.105959 3.094410 1.352232 7 N 7.658010 5.287999 5.430105 4.454990 2.190500 8 N 2.553320 5.243048 7.424744 2.768521 4.370398 9 N 9.349425 12.644603 13.137286 8.987708 10.100205 10 C 7.260998 5.823981 6.008891 4.044496 2.083245 11 C 6.608370 3.982801 5.083813 3.770225 1.344627 12 C 4.095792 3.021893 5.801198 2.419254 1.447034 13 C 4.035394 2.884655 4.878973 1.403775 2.488187 14 C 2.848531 2.997896 5.891171 2.440807 3.845893 15 C 3.718134 3.810725 5.632521 2.951387 5.044767 16 C 1.733799 4.213773 7.179607 2.945739 4.276673 17 C 1.718291 6.315226 9.541090 4.988943 5.934774 18 C 2.539867 6.324931 8.794096 4.082490 5.337030 19 C 8.192381 11.533034 12.243030 7.958341 9.108428 20 C 3.986409 7.605970 9.487549 4.750114 6.028688 21 C 4.704835 8.678035 10.824955 6.059913 6.997640 22 C 6.079099 9.900954 11.617017 6.941198 7.896190 23 C 6.761242 10.172318 11.204384 6.743585 7.944689 24 C 6.292598 9.280461 9.918218 5.597327 7.105469 25 C 4.975580 7.967308 8.988664 4.468501 6.098897 26 C 5.263951 2.374410 3.622359 2.357767 2.979384 27 C 6.429025 3.622961 2.346722 2.644867 3.598307 28 C 7.599086 4.075526 1.344140 4.029197 4.599049 29 C 7.841494 3.614963 2.350916 4.942665 5.073473 30 C 6.920954 2.342437 3.607688 4.794668 4.652931 31 C 5.597136 1.355072 4.064875 3.684052 3.643551 32 H 8.058982 6.898889 6.640600 4.772357 3.124768 33 H 6.771377 3.358756 4.874695 4.246927 2.133570 34 H 4.134376 4.783026 5.735156 0.973789 3.225656 35 H 2.847543 2.274531 6.229380 3.356968 4.116901 36 H 2.454457 7.225666 10.619876 6.051565 6.860031 37 H 4.432772 8.680738 11.346388 6.560543 7.243725 38 H 6.778235 10.755113 12.655915 7.958142 8.734029 39 H 7.115185 9.726651 9.764422 5.786253 7.437824 40 H 4.914609 7.361973 7.996885 3.632276 5.622879 41 H 6.572208 4.511511 2.587585 2.245937 3.716736 42 H 8.875735 4.501292 2.595320 5.985938 6.035405 43 H 7.359368 2.554862 4.506132 5.764092 5.387055 44 H 4.133198 2.332363 6.141218 3.360034 2.075820 45 H 3.538659 3.866041 6.737710 2.712093 2.044543 46 H 4.209701 4.653210 5.518059 2.611987 5.165890 47 H 3.468423 4.386876 6.610233 3.936393 5.954361 48 H 4.613091 3.477446 4.914557 3.344816 5.238416 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.463501 6.423255 0.000000 9 N 9.119296 11.211699 7.625022 0.000000 10 C 1.319969 1.359453 5.748517 9.900984 0.000000 11 C 2.203669 1.320926 5.644828 11.274728 2.087687 12 C 2.436569 3.601608 3.344876 9.963652 3.473488 13 C 3.302298 4.373937 2.956927 9.970905 4.273000 14 C 4.628633 5.867490 2.474808 10.038043 5.724829 15 C 5.747208 6.876467 3.182783 10.375912 6.759070 16 C 4.749452 6.432255 1.302666 8.885524 6.008336 17 C 6.071242 8.064680 2.305075 7.760391 7.389489 18 C 5.268274 7.374955 1.379602 6.862488 6.574179 19 C 8.195871 10.345144 6.482755 1.159722 9.063032 20 C 5.631837 7.859982 2.463300 5.387842 6.859840 21 C 6.515464 8.768335 3.726287 4.831169 7.705600 22 C 7.223440 9.478621 4.871050 3.508523 8.306498 23 C 7.149631 9.361647 5.079935 2.595355 8.136850 24 C 6.351224 8.513204 4.247549 3.509865 7.335754 25 C 5.541378 7.723312 2.868384 4.832663 6.656855 26 C 4.001440 4.279296 4.422359 11.313589 4.597216 27 C 4.343800 4.331014 5.190330 11.489876 4.673264 28 C 5.407697 4.864566 6.541468 12.805137 5.488146 29 C 6.101333 5.328164 7.210772 13.888568 6.167940 30 C 5.863528 5.282314 6.683040 13.752318 6.110290 31 C 4.881980 4.777117 5.351965 12.529894 5.373995 32 H 2.099048 2.151114 6.380538 9.615874 1.080750 33 H 3.231792 2.148227 6.121205 12.213015 3.147345 34 H 3.252179 4.995490 1.934752 8.132768 4.370288 35 H 5.106056 6.105099 3.316688 10.931866 6.142796 36 H 6.942085 8.962515 3.347690 7.717861 8.249526 37 H 6.879658 9.088948 4.065507 5.634823 8.096042 38 H 8.041453 10.281097 5.828101 3.490212 9.094624 39 H 6.614154 8.660461 4.887816 3.492650 7.475429 40 H 5.154926 7.220317 2.524852 5.646464 6.240552 41 H 4.134195 4.402976 4.941107 10.689937 4.475335 42 H 7.037930 6.035733 8.285583 14.891467 6.976716 43 H 6.662127 5.962774 7.441171 14.660987 6.884706 44 H 3.260861 3.971250 4.038617 10.877768 4.124565 45 H 2.517341 4.194791 2.735360 9.115623 3.752069 46 H 5.641578 6.902108 3.003013 9.652782 6.636845 47 H 6.653957 7.874217 3.486388 10.574993 7.729596 48 H 6.076769 6.861531 4.185447 11.332847 6.940312 11 12 13 14 15 11 C 0.000000 12 C 2.523359 0.000000 13 C 3.343321 1.553587 0.000000 14 C 4.761067 2.549753 1.563954 0.000000 15 C 5.837620 3.921415 2.559945 1.535498 0.000000 16 C 5.441432 2.967582 2.521360 1.506410 2.487574 17 C 7.218537 4.773893 4.810730 3.917154 4.684636 18 C 6.663150 4.354268 4.257296 3.669183 4.360296 19 C 10.320547 8.892721 8.892050 8.910691 9.277865 20 C 7.364724 5.317812 5.262683 4.931836 5.495661 21 C 8.333769 6.337657 6.493232 6.137940 6.787656 22 C 9.203468 7.409623 7.555669 7.334520 7.902953 23 C 9.205757 7.603733 7.590155 7.529052 7.943133 24 C 8.337550 6.779653 6.571962 6.589833 6.879534 25 C 7.374164 5.594026 5.324012 5.230304 5.568482 26 C 3.217951 2.512227 1.526223 2.538044 3.004121 27 C 3.598899 3.566866 2.532852 3.629328 3.682923 28 C 4.232868 4.701722 3.806332 4.779290 4.686413 29 C 4.541062 5.063390 4.350675 5.133838 5.128020 30 C 4.239568 4.382934 3.849013 4.427738 4.661048 31 C 3.582752 3.107837 2.563052 3.125052 3.626666 32 H 3.131152 4.459893 5.201385 6.633855 7.613432 33 H 1.080502 2.856349 3.533866 4.814187 5.835973 34 H 4.357538 2.650537 1.924604 2.493798 3.082581 35 H 4.878144 2.751531 2.166670 1.092227 2.154835 36 H 8.143011 5.732010 5.869766 4.953877 5.684579 37 H 8.572931 6.486258 6.781752 6.303531 7.067617 38 H 10.031695 8.262085 8.512153 8.264147 8.883640 39 H 8.590045 7.243174 6.916990 7.065317 7.216735 40 H 6.840543 5.127932 4.620590 4.608431 4.789503 41 H 3.899658 3.805990 2.724602 3.871225 3.833523 42 H 5.364670 6.107895 5.433515 6.185645 6.096190 43 H 4.897767 5.066031 4.698251 5.102185 5.374272 44 H 2.737959 1.090480 2.190018 2.810305 4.228797 45 H 3.309940 1.090374 2.180577 2.760247 4.196908 46 H 6.016406 4.218714 2.780135 2.168987 1.091970 47 H 6.795666 4.716255 3.511054 2.172042 1.092416 48 H 5.800375 4.242757 2.824394 2.173844 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735407 6.614058 5.702771 0.000000 20 C 3.596513 2.537573 1.474735 4.228121 0.000000 21 C 4.717051 3.035003 2.503596 3.719811 1.400103 22 C 5.972992 4.411782 3.775533 2.453636 2.420829 23 C 6.316695 5.203012 4.267146 1.435634 2.792488 24 C 5.538190 4.939115 3.764695 2.454221 2.420797 25 C 4.155487 3.756470 2.486748 3.720701 1.399683 26 C 3.866612 6.243186 5.749878 10.263720 6.751844 27 C 4.882787 7.242290 6.557761 10.505670 7.368154 28 C 6.138537 8.535953 7.911783 11.842137 8.749793 29 C 6.585625 8.990993 8.552684 12.886068 9.541925 30 C 5.873681 8.212576 7.955526 12.698464 9.081166 31 C 4.527070 6.846642 6.598056 11.454771 7.748057 32 H 6.802809 8.005346 7.101892 8.873128 7.178146 33 H 5.698875 7.611677 7.191980 11.227930 8.045568 34 H 2.460195 4.202805 3.182928 7.075774 3.778203 35 H 2.119957 4.266544 4.328865 9.791093 5.699074 36 H 3.490069 1.079748 2.208445 6.611020 2.939617 37 H 4.822922 2.753721 2.729042 4.585019 2.160865 38 H 6.859964 5.077691 4.648959 2.674671 3.403797 39 H 6.179714 5.875571 4.633399 2.675695 3.403840 40 H 3.777653 4.022562 2.686045 4.594347 2.150581 41 H 4.905035 7.145908 6.287205 9.748812 6.910646 42 H 7.650942 10.058869 9.630631 13.905053 10.613963 43 H 6.516825 8.770556 8.654114 13.589160 9.854768 44 H 3.358777 5.097556 4.952811 9.790370 6.060785 45 H 2.576699 3.927808 3.506643 8.031637 4.421963 46 H 2.771950 4.807603 4.203914 8.591811 5.104243 47 H 2.697754 4.501657 4.416726 9.467354 5.611214 48 H 3.440290 5.716847 5.413116 10.250988 6.539239 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407704 1.399553 0.000000 24 C 2.788638 2.426046 1.398991 0.000000 25 C 2.413992 2.788852 2.407823 1.386157 0.000000 26 C 8.007731 9.045052 9.002071 7.908958 6.706080 27 C 8.682591 9.585818 9.343929 8.138443 7.062312 28 C 10.065805 10.969288 10.704885 9.479406 8.427503 29 C 10.820285 11.823437 11.686055 10.516172 9.382835 30 C 10.294253 11.397787 11.422884 10.347094 9.124364 31 C 8.937401 10.065225 10.150207 9.124849 7.869871 32 H 7.934021 8.366370 8.091674 7.344517 6.857580 33 H 9.044112 10.000936 10.060915 9.174034 8.127589 34 H 5.096713 5.982582 5.822327 4.712959 3.531769 35 H 6.793290 8.061559 8.386360 7.535069 6.162633 36 H 2.942409 4.261603 5.272022 5.280611 4.280610 37 H 1.084462 2.133572 3.385828 3.872855 3.401541 38 H 2.147154 1.083887 2.157023 3.407676 3.872712 39 H 3.872613 3.407801 2.156481 1.083984 2.147769 40 H 3.395204 3.872406 3.391062 2.142750 1.083570 41 H 8.243835 9.032155 8.658295 7.400079 6.425739 42 H 11.898378 12.890435 12.725157 11.535692 10.424206 43 H 11.020694 12.176390 12.284972 11.255649 10.000222 44 H 6.998121 8.150607 8.471370 7.718919 6.494554 45 H 5.340403 6.428744 6.725359 6.024577 4.850972 46 H 6.463018 7.449944 7.320323 6.160273 4.928907 47 H 6.816714 7.973814 8.116444 7.143499 5.827417 48 H 7.844768 8.946904 8.939120 7.825569 6.543419 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824873 2.428751 1.385027 0.000000 30 C 2.442888 2.786030 2.381067 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393898 1.384247 32 H 5.569040 5.504519 6.286977 7.056216 7.107708 33 H 3.042104 3.525301 3.900285 3.889621 3.446324 34 H 3.197062 3.608706 4.993196 5.876811 5.635316 35 H 2.757492 4.039223 4.997816 5.054430 4.098316 36 H 7.296729 8.317402 9.605975 10.030523 9.207556 37 H 8.305237 9.120686 10.489335 11.129287 10.478958 38 H 10.016306 10.601823 11.986101 12.810045 12.338676 39 H 8.136831 8.182074 9.470264 10.599969 10.572401 40 H 5.901585 6.143110 7.486717 8.491111 8.323696 41 H 2.145775 1.081632 2.146209 3.402929 3.867557 42 H 3.907845 3.404512 2.147308 1.083163 2.162454 43 H 3.409951 3.868945 3.377691 2.162440 1.083413 44 H 2.749624 3.988848 4.923826 4.982579 4.054665 45 H 3.461237 4.469564 5.690301 6.120796 5.429624 46 H 3.332293 3.678631 4.771939 5.477840 5.250095 47 H 4.010970 4.743614 5.668200 5.992043 5.428102 48 H 2.669215 3.205917 3.957823 4.273109 3.878582 31 32 33 34 35 31 C 0.000000 32 H 6.412152 0.000000 33 H 2.986776 4.162026 0.000000 34 H 4.435331 5.005953 4.923279 0.000000 35 H 2.822685 7.125958 4.725429 3.495767 0.000000 36 H 7.844066 8.817898 8.541770 5.242701 5.211699 37 H 9.100164 8.391422 9.217701 5.627003 6.805718 38 H 10.991591 9.111936 10.833806 7.003220 8.928575 39 H 9.426366 7.393499 9.452119 4.998782 8.072899 40 H 7.127037 6.506738 7.553121 2.756875 5.623712 41 H 3.366901 5.161853 4.103432 3.168198 4.521877 42 H 3.386794 7.816462 4.651732 6.930079 6.061908 43 H 2.135448 7.901056 3.968671 6.556965 4.570898 44 H 2.818298 5.160003 2.703229 3.631393 2.566312 45 H 4.112556 4.600473 3.799743 2.536946 3.068864 46 H 4.259878 7.383622 6.171622 2.653746 3.061275 47 H 4.434644 8.582886 6.759370 3.896663 2.513801 48 H 3.079039 7.835416 5.638534 3.748022 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.727045 2.458058 0.000000 39 H 6.291074 4.956793 4.302386 0.000000 40 H 4.746654 4.297493 4.956273 2.472720 0.000000 41 H 8.221641 8.793496 10.070464 7.341178 5.461819 42 H 11.094492 12.212376 13.881510 11.578831 9.512828 43 H 9.716363 11.121574 13.085434 11.533462 9.241217 44 H 5.987863 7.000950 8.947033 8.243624 6.076224 45 H 4.833547 5.445011 7.240947 6.599604 4.559973 46 H 5.818562 6.900624 8.477164 6.381466 4.041135 47 H 5.393698 7.007598 8.908068 7.554442 5.156253 48 H 6.714680 8.126292 9.937620 8.086883 5.700812 41 42 43 44 45 41 H 0.000000 42 H 4.287692 0.000000 43 H 4.950553 2.519188 0.000000 44 H 4.471383 5.979400 4.534676 0.000000 45 H 4.538840 7.175900 6.085580 1.772360 0.000000 46 H 3.518008 6.438069 6.084753 4.762071 4.408654 47 H 4.912233 6.911911 6.008892 4.910546 4.851412 48 H 3.563476 5.174679 4.577229 4.425582 4.754903 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321102 0.0729818 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5284910340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4860370083 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000024 -0.000001 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1110 588. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000017 0.000001780 0.000001237 2 9 0.000000460 0.000001619 0.000001212 3 9 -0.000000995 -0.000000234 -0.000000659 4 8 -0.000000457 -0.000000790 0.000000413 5 7 0.000000975 -0.000000271 0.000001242 6 7 0.000001884 -0.000000904 -0.000000045 7 7 0.000003040 -0.000000537 -0.000000165 8 7 -0.000000900 0.000000317 -0.000000455 9 7 -0.000000287 -0.000002986 -0.000001924 10 6 0.000000121 -0.000002164 -0.000000598 11 6 0.000002196 -0.000000426 0.000000338 12 6 0.000000221 -0.000000669 0.000000233 13 6 -0.000000160 0.000001283 -0.000000878 14 6 -0.000000557 0.000000776 0.000000786 15 6 -0.000001053 0.000001617 0.000000676 16 6 0.000000563 0.000000206 0.000000571 17 6 -0.000000397 0.000001134 -0.000000074 18 6 -0.000000552 0.000000273 -0.000000021 19 6 -0.000000450 -0.000002249 -0.000001739 20 6 0.000000375 -0.000000414 -0.000000083 21 6 0.000000415 -0.000000793 -0.000000039 22 6 0.000001578 -0.000001730 -0.000000986 23 6 -0.000000503 -0.000001502 -0.000000791 24 6 -0.000000583 -0.000001766 0.000000003 25 6 -0.000000318 -0.000000976 -0.000001030 26 6 -0.000000500 0.000000766 0.000000273 27 6 -0.000000351 0.000000341 -0.000000708 28 6 -0.000001162 0.000000433 0.000000978 29 6 -0.000000387 0.000000803 -0.000000071 30 6 -0.000000021 0.000001446 0.000000431 31 6 -0.000000028 0.000001420 0.000001630 32 1 0.000001695 -0.000001867 -0.000000782 33 1 0.000001180 0.000000226 0.000000172 34 1 0.000000243 -0.000000099 -0.000000164 35 1 -0.000000268 0.000001686 0.000000826 36 1 0.000000549 0.000001017 0.000000778 37 1 0.000000497 -0.000000258 -0.000000042 38 1 0.000000717 -0.000001474 -0.000000943 39 1 -0.000001114 -0.000001946 -0.000001424 40 1 -0.000001091 -0.000000797 -0.000000891 41 1 -0.000000945 -0.000000176 -0.000000655 42 1 -0.000000715 0.000001071 0.000000451 43 1 -0.000000047 0.000001919 0.000001086 44 1 0.000000861 0.000000828 0.000000885 45 1 0.000001471 0.000000311 0.000000421 46 1 -0.000001840 0.000000716 -0.000000289 47 1 -0.000001843 0.000001549 0.000000385 48 1 -0.000001537 0.000001493 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003040 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001389 RMS 0.000000257 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= 5.64D-11 DEPred=-2.62D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00264 0.00457 0.00579 0.00776 Eigenvalues --- 0.00981 0.01221 0.01395 0.01510 0.01834 Eigenvalues --- 0.01871 0.01940 0.02018 0.02062 0.02080 Eigenvalues --- 0.02126 0.02163 0.02180 0.02202 0.02210 Eigenvalues --- 0.02237 0.02244 0.02267 0.02291 0.02329 Eigenvalues --- 0.02394 0.02526 0.02582 0.02660 0.02741 Eigenvalues --- 0.03112 0.03187 0.04342 0.04487 0.04726 Eigenvalues --- 0.05202 0.05419 0.05547 0.05572 0.05764 Eigenvalues --- 0.06044 0.06249 0.06690 0.07199 0.07866 Eigenvalues --- 0.08147 0.08862 0.09094 0.09304 0.12095 Eigenvalues --- 0.13108 0.13930 0.14381 0.14717 0.15351 Eigenvalues --- 0.15757 0.15868 0.15884 0.15962 0.15988 Eigenvalues --- 0.16006 0.16037 0.16120 0.16569 0.17384 Eigenvalues --- 0.18507 0.19214 0.20729 0.21320 0.21700 Eigenvalues --- 0.22004 0.22229 0.22802 0.23109 0.23232 Eigenvalues --- 0.23715 0.24153 0.24629 0.24918 0.25168 Eigenvalues --- 0.25286 0.25523 0.25830 0.26879 0.28069 Eigenvalues --- 0.28475 0.29830 0.30007 0.30416 0.32279 Eigenvalues --- 0.33077 0.33345 0.34152 0.34480 0.34546 Eigenvalues --- 0.34613 0.34917 0.34999 0.35379 0.35430 Eigenvalues --- 0.35513 0.35580 0.35591 0.35674 0.35697 Eigenvalues --- 0.35819 0.36407 0.36453 0.36833 0.37899 Eigenvalues --- 0.38961 0.39693 0.40575 0.42006 0.42343 Eigenvalues --- 0.43554 0.43884 0.45048 0.45516 0.45830 Eigenvalues --- 0.46104 0.47083 0.47738 0.48072 0.48301 Eigenvalues --- 0.48838 0.49494 0.50405 0.52126 0.52313 Eigenvalues --- 0.53109 0.53365 0.55268 0.55545 0.60225 Eigenvalues --- 0.63687 0.68392 1.28607 Eigenvalue 1 is 2.37D-06 Eigenvector: D15 D16 D66 D65 D64 1 0.24604 0.24262 -0.23768 -0.22754 -0.22106 D68 D63 D67 D18 D19 1 -0.21747 -0.21093 -0.20734 0.17129 0.16786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-3.38773497D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03058 0.28188 0.02738 0.61760 0.04256 Iteration 1 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84020 0.00000 0.00000 0.00000 0.00000 1.84020 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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0.00000 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11151 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25692 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15113 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00001 1.90191 A17 1.85914 0.00000 -0.00001 0.00000 -0.00001 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 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-3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.880674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992439 7.926234 6.674470 2 9 0 -2.012815 10.810208 2.836194 3 9 0 2.405674 9.478085 -0.005480 4 8 0 1.073153 8.394344 4.464427 5 7 0 1.118392 11.165192 5.087072 6 7 0 2.145385 10.901974 5.926437 7 7 0 2.710420 12.537546 4.470312 8 7 0 -0.510289 7.358265 6.485307 9 7 0 3.788315 4.284611 11.982178 10 6 0 3.071126 11.749444 5.517640 11 6 0 1.475806 12.135500 4.227546 12 6 0 -0.105450 10.395135 5.143037 13 6 0 -0.065148 9.168717 4.190196 14 6 0 -1.364601 8.317182 4.369815 15 6 0 -1.370823 7.101492 3.431833 16 6 0 -1.497911 7.857759 5.798252 17 6 0 -2.208685 7.236033 8.038974 18 6 0 -0.890108 7.008167 7.764553 19 6 0 2.997611 4.747280 11.271067 20 6 0 0.110569 6.431331 8.681480 21 6 0 -0.107808 6.401566 10.064129 22 6 0 0.833105 5.847192 10.916908 23 6 0 2.017944 5.319352 10.391279 24 6 0 2.251973 5.351913 9.012387 25 6 0 1.301726 5.905096 8.168319 26 6 0 0.058990 9.653602 2.748381 27 6 0 1.184423 9.329533 1.992914 28 6 0 1.307920 9.805448 0.697716 29 6 0 0.345565 10.605355 0.104151 30 6 0 -0.782869 10.935016 0.846551 31 6 0 -0.904606 10.458188 2.140366 32 1 0 4.038782 11.805442 5.995682 33 1 0 0.814049 12.512948 3.461323 34 1 0 0.913079 7.954399 5.318295 35 1 0 -2.220341 8.953384 4.133344 36 1 0 -2.757014 7.022329 8.944249 37 1 0 -1.011035 6.829426 10.485050 38 1 0 0.658658 5.829537 11.986519 39 1 0 3.171192 4.943599 8.608238 40 1 0 1.476995 5.926952 7.099242 41 1 0 1.959532 8.711318 2.425283 42 1 0 0.477167 10.960364 -0.910684 43 1 0 -1.567711 11.557583 0.433977 44 1 0 -0.945205 11.045646 4.896474 45 1 0 -0.213816 10.059723 6.174866 46 1 0 -0.489641 6.482512 3.612888 47 1 0 -2.265677 6.497524 3.598661 48 1 0 -1.362922 7.423560 2.388142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899932 0.000000 3 F 8.727519 5.419659 0.000000 4 O 4.651070 4.243906 4.788546 0.000000 5 N 5.468968 3.872586 5.517020 2.840306 0.000000 6 N 5.984298 5.181568 6.105968 3.094409 1.352232 7 N 7.658010 5.288004 5.430090 4.454976 2.190503 8 N 2.553320 5.243045 7.424741 2.768520 4.370396 9 N 9.349428 12.644586 13.137268 8.987691 10.100167 10 C 7.260992 5.823982 6.008889 4.044484 2.083244 11 C 6.608371 3.982805 5.083799 3.770212 1.344629 12 C 4.095785 3.021895 5.801203 2.419253 1.447036 13 C 4.035395 2.884653 4.878972 1.403775 2.488186 14 C 2.848531 2.997892 5.891170 2.440810 3.845891 15 C 3.718136 3.810711 5.632517 2.951395 5.044767 16 C 1.733800 4.213772 7.179606 2.945740 4.276673 17 C 1.718290 6.315221 9.541087 4.988941 5.934767 18 C 2.539866 6.324927 8.794093 4.082488 5.337025 19 C 8.192383 11.533020 12.243015 7.958327 9.108395 20 C 3.986412 7.605964 9.487544 4.750108 6.028675 21 C 4.704838 8.678031 10.824952 6.059909 6.997628 22 C 6.079102 9.900946 11.617010 6.941190 7.896170 23 C 6.761245 10.172306 11.204373 6.743573 7.944661 24 C 6.292602 9.280450 9.918207 5.597315 7.105443 25 C 4.975584 7.967300 8.988656 4.468492 6.098878 26 C 5.263952 2.374410 3.622359 2.357769 2.979381 27 C 6.429027 3.622961 2.346721 2.644870 3.598308 28 C 7.599087 4.075526 1.344141 4.029199 4.599051 29 C 7.841495 3.614966 2.350916 4.942667 5.073478 30 C 6.920954 2.342440 3.607688 4.794670 4.652934 31 C 5.597136 1.355072 4.064876 3.684053 3.643550 32 H 8.058974 6.898889 6.640600 4.772346 3.124767 33 H 6.771382 3.358760 4.874667 4.246911 2.133573 34 H 4.134377 4.783025 5.735158 0.973789 3.225649 35 H 2.847541 2.274525 6.229382 3.356970 4.116896 36 H 2.454458 7.225662 10.619874 6.051563 6.860022 37 H 4.432772 8.680737 11.346388 6.560542 7.243721 38 H 6.778237 10.755105 12.655907 7.958134 8.734010 39 H 7.115189 9.726639 9.764410 5.786240 7.437796 40 H 4.914611 7.361966 7.996878 3.632267 5.622863 41 H 6.572211 4.511510 2.587582 2.245940 3.716738 42 H 8.875735 4.501294 2.595320 5.985940 6.035412 43 H 7.359368 2.554865 4.506132 5.764094 5.387060 44 H 4.133179 2.332375 6.141237 3.360036 2.075826 45 H 3.538661 3.866051 6.737708 2.712080 2.044538 46 H 4.209705 4.653199 5.518052 2.612000 5.165896 47 H 3.468429 4.386860 6.610227 3.936402 5.954361 48 H 4.613092 3.477427 4.914551 3.344823 5.238412 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.463498 6.423249 0.000000 9 N 9.119250 11.211643 7.625020 0.000000 10 C 1.319968 1.359452 5.748510 9.900927 0.000000 11 C 2.203668 1.320927 5.644824 11.274683 2.087684 12 C 2.436568 3.601613 3.344870 9.963622 3.473488 13 C 3.302298 4.373929 2.956927 9.970890 4.272993 14 C 4.628632 5.867485 2.474808 10.038040 5.724823 15 C 5.747211 6.876458 3.182791 10.375930 6.759065 16 C 4.749451 6.432254 1.302665 8.885522 6.008332 17 C 6.071233 8.064676 2.305075 7.760396 7.389479 18 C 5.268266 7.374948 1.379602 6.862490 6.574169 19 C 8.195830 10.345096 6.482754 1.159722 9.062982 20 C 5.631820 7.859964 2.463300 5.387841 6.859819 21 C 6.515447 8.768321 3.726289 4.831168 7.705581 22 C 7.223414 9.478594 4.871051 3.508522 8.306468 23 C 7.149596 9.361608 5.079935 2.595354 8.136807 24 C 6.351191 8.513163 4.247549 3.509863 7.335712 25 C 5.541353 7.723282 2.868384 4.832661 6.656823 26 C 4.001439 4.279283 4.422360 11.313573 4.597207 27 C 4.343802 4.330995 5.190331 11.489860 4.673254 28 C 5.407702 4.864550 6.541467 12.805119 5.488140 29 C 6.101339 5.328157 7.210771 13.888551 6.167939 30 C 5.863532 5.282312 6.683039 13.752302 6.110290 31 C 4.881980 4.777112 5.351964 12.529878 5.373990 32 H 2.099047 2.151110 6.380530 9.615808 1.080749 33 H 3.231792 2.148229 6.121201 12.212975 3.147344 34 H 3.252170 4.995473 1.934752 8.132752 4.370271 35 H 5.106051 6.105094 3.316687 10.931860 6.142788 36 H 6.942072 8.962509 3.347690 7.717866 8.249514 37 H 6.879651 9.088946 4.065509 5.634823 8.096035 38 H 8.041429 10.281074 5.828102 3.490211 9.094597 39 H 6.614119 8.660414 4.887816 3.492646 7.475382 40 H 5.154907 7.220289 2.524851 5.646463 6.240524 41 H 4.134198 4.402954 4.941109 10.689922 4.475324 42 H 7.037938 6.035730 8.285582 14.891449 6.976719 43 H 6.662134 5.962779 7.441170 14.660972 6.884711 44 H 3.260861 3.971269 4.038604 10.877730 4.124572 45 H 2.517327 4.194791 2.735351 9.115583 3.752059 46 H 5.641588 6.902102 3.003025 9.652807 6.636845 47 H 6.653961 7.874210 3.486400 10.575025 7.729593 48 H 6.076769 6.861516 4.185452 11.332863 6.940303 11 12 13 14 15 11 C 0.000000 12 C 2.523365 0.000000 13 C 3.343313 1.553587 0.000000 14 C 4.761062 2.549749 1.563955 0.000000 15 C 5.837611 3.921412 2.559946 1.535498 0.000000 16 C 5.441432 2.967580 2.521361 1.506411 2.487576 17 C 7.218535 4.773884 4.810729 3.917153 4.684642 18 C 6.663146 4.354260 4.257295 3.669183 4.360305 19 C 10.320508 8.892694 8.892037 8.910689 9.277884 20 C 7.364710 5.317799 5.262679 4.931837 5.495674 21 C 8.333759 6.337645 6.493229 6.137941 6.787670 22 C 9.203448 7.409605 7.555662 7.334520 7.902969 23 C 9.205726 7.603710 7.590145 7.529051 7.943151 24 C 8.337518 6.779631 6.571953 6.589833 6.879554 25 C 7.374140 5.594008 5.324005 5.230305 5.568499 26 C 3.217936 2.512228 1.526223 2.538047 3.004120 27 C 3.598880 3.566869 2.532852 3.629331 3.682925 28 C 4.232851 4.701726 3.806332 4.779291 4.686410 29 C 4.541054 5.063396 4.350676 5.133838 5.128012 30 C 4.239564 4.382940 3.849013 4.427737 4.661038 31 C 3.582745 3.107839 2.563051 3.125052 3.626659 32 H 3.131148 4.459891 5.201379 6.633849 7.613429 33 H 1.080503 2.856357 3.533855 4.814180 5.835957 34 H 4.357522 2.650529 1.924604 2.493803 3.082596 35 H 4.878139 2.751525 2.166670 1.092228 2.154833 36 H 8.143007 5.731999 5.869765 4.953877 5.684587 37 H 8.572932 6.486252 6.781753 6.303533 7.067626 38 H 10.031678 8.262069 8.512148 8.264147 8.883654 39 H 8.590008 7.243151 6.916979 7.065317 7.216756 40 H 6.840520 5.127917 4.620583 4.608432 4.789520 41 H 3.899637 3.805993 2.724603 3.871228 3.833529 42 H 5.364665 6.107902 5.433515 6.185644 6.096180 43 H 4.897770 5.066038 4.698251 5.102184 5.374259 44 H 2.737981 1.090480 2.190022 2.810299 4.228792 45 H 3.309944 1.090373 2.180575 2.760247 4.196907 46 H 6.016399 4.218717 2.780139 2.168987 1.091969 47 H 6.795658 4.716253 3.511056 2.172043 1.092416 48 H 5.800359 4.242751 2.824392 2.173843 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735405 6.614063 5.702772 0.000000 20 C 3.596513 2.537576 1.474737 4.228120 0.000000 21 C 4.717053 3.035007 2.503599 3.719810 1.400104 22 C 5.972993 4.411787 3.775536 2.453634 2.420829 23 C 6.316695 5.203017 4.267148 1.435633 2.792488 24 C 5.538191 4.939120 3.764697 2.454220 2.420797 25 C 4.155487 3.756475 2.486751 3.720700 1.399683 26 C 3.866615 6.243186 5.749878 10.263707 6.751841 27 C 4.882790 7.242291 6.557761 10.505657 7.368152 28 C 6.138538 8.535952 7.911782 11.842123 8.749789 29 C 6.585626 8.990992 8.552684 12.886055 9.541922 30 C 5.873682 8.212575 7.955526 12.698451 9.081163 31 C 4.527071 6.846641 6.598055 11.454758 7.748054 32 H 6.802804 8.005335 7.101880 8.873070 7.178122 33 H 5.698876 7.611679 7.191978 11.227896 8.045558 34 H 2.460197 4.202803 3.182925 7.075760 3.778197 35 H 2.119957 4.266541 4.328864 9.791089 5.699073 36 H 3.490069 1.079748 2.208444 6.611024 2.939619 37 H 4.822924 2.753721 2.729043 4.585018 2.160865 38 H 6.859964 5.077695 4.648961 2.674669 3.403797 39 H 6.179714 5.875575 4.633401 2.675693 3.403840 40 H 3.777652 4.022565 2.686046 4.594347 2.150581 41 H 4.905037 7.145910 6.287207 9.748800 6.910645 42 H 7.650942 10.058868 9.630630 13.905039 10.613960 43 H 6.516826 8.770555 8.654113 13.589147 9.854765 44 H 3.358767 5.097533 4.952792 9.790335 6.060762 45 H 2.576700 3.927802 3.506632 8.031599 4.421942 46 H 2.771953 4.807613 4.203927 8.591837 5.104263 47 H 2.697759 4.501669 4.416741 9.467385 5.611237 48 H 3.440291 5.716852 5.413123 10.251005 6.539251 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413993 2.788853 2.407823 1.386157 0.000000 26 C 8.007729 9.045045 9.002061 7.908949 6.706074 27 C 8.682590 9.585812 9.343920 8.138435 7.062306 28 C 10.065803 10.969281 10.704875 9.479397 8.427496 29 C 10.820284 11.823431 11.686046 10.516164 9.382829 30 C 10.294252 11.397781 11.422874 10.347086 9.124359 31 C 8.937398 10.065218 10.150197 9.124840 7.869865 32 H 7.933999 8.366335 8.091626 7.344469 6.857544 33 H 9.044106 10.000921 10.060888 9.174005 8.127568 34 H 5.096709 5.982573 5.822316 4.712949 3.531760 35 H 6.793289 8.061557 8.386357 7.535067 6.162632 36 H 2.942410 4.261607 5.272025 5.280615 4.280613 37 H 1.084462 2.133573 3.385827 3.872855 3.401542 38 H 2.147153 1.083887 2.157021 3.407674 3.872712 39 H 3.872612 3.407799 2.156480 1.083983 2.147768 40 H 3.395205 3.872407 3.391063 2.142751 1.083570 41 H 8.243835 9.032151 8.658287 7.400072 6.425734 42 H 11.898376 12.890428 12.725147 11.535683 10.424199 43 H 11.020693 12.176384 12.284963 11.255641 10.000217 44 H 6.998098 8.150579 8.471338 7.718892 6.494531 45 H 5.340386 6.428719 6.725326 6.024543 4.850943 46 H 6.463038 7.449966 7.320348 6.160299 4.928931 47 H 6.816736 7.973840 8.116474 7.143530 5.827445 48 H 7.844780 8.946917 8.939136 7.825587 6.543435 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385026 0.000000 30 C 2.442889 2.786029 2.381066 1.390395 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384248 32 H 5.569032 5.504511 6.286972 7.056216 7.107708 33 H 3.042081 3.525270 3.900255 3.889600 3.446310 34 H 3.197064 3.608709 4.993199 5.876813 5.635318 35 H 2.757495 4.039226 4.997818 5.054432 4.098317 36 H 7.296729 8.317402 9.605975 10.030523 9.207555 37 H 8.305238 9.120688 10.489336 11.129289 10.478960 38 H 10.016300 10.601818 11.986095 12.810040 12.338671 39 H 8.136821 8.182064 9.470254 10.599959 10.572391 40 H 5.901581 6.143106 7.486712 8.491106 8.323691 41 H 2.145775 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147308 1.083162 2.162454 43 H 3.409951 3.868944 3.377690 2.162440 1.083413 44 H 2.749636 3.988862 4.923844 4.982600 4.054685 45 H 3.461236 4.469561 5.690300 6.120800 5.429632 46 H 3.332294 3.678633 4.771934 5.477832 5.250085 47 H 4.010970 4.743616 5.668196 5.992033 5.428090 48 H 2.669212 3.205917 3.957818 4.273097 3.878567 31 32 33 34 35 31 C 0.000000 32 H 6.412148 0.000000 33 H 2.986761 4.162024 0.000000 34 H 4.435332 5.005936 4.923263 0.000000 35 H 2.822686 7.125950 4.725425 3.495769 0.000000 36 H 7.844065 8.817883 8.541772 5.242698 5.211697 37 H 9.100165 8.391413 9.217706 5.627000 6.805717 38 H 10.991584 9.111905 10.833794 7.003212 8.928572 39 H 9.426356 7.393446 9.452084 4.998771 8.072897 40 H 7.127032 6.506707 7.553099 2.756867 5.623712 41 H 3.366901 5.161844 4.103401 3.168203 4.521881 42 H 3.386795 7.816466 4.651714 6.930081 6.061909 43 H 2.135449 7.901061 3.968668 6.556967 4.570897 44 H 2.818313 5.160007 2.703259 3.631386 2.566301 45 H 4.112561 4.600460 3.799755 2.536926 3.068866 46 H 4.259873 7.383624 6.171607 2.653769 3.061274 47 H 4.434636 8.582884 6.759357 3.896680 2.513799 48 H 3.079028 7.835409 5.638509 3.748036 2.474118 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.727047 2.458060 0.000000 39 H 6.291077 4.956792 4.302383 0.000000 40 H 4.746656 4.297494 4.956273 2.472722 0.000000 41 H 8.221642 8.793499 10.070460 7.341168 5.461815 42 H 11.094492 12.212377 13.881504 11.578821 9.512823 43 H 9.716363 11.121575 13.085429 11.533452 9.241212 44 H 5.987839 7.000931 8.947005 8.243597 6.076206 45 H 4.833539 5.445004 7.240925 6.599568 4.559947 46 H 5.818573 6.900638 8.477184 6.381494 4.041159 47 H 5.393713 7.007613 8.908092 7.554475 5.156279 48 H 6.714687 8.126300 9.937632 8.086903 5.700828 41 42 43 44 45 41 H 0.000000 42 H 4.287690 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471395 5.979423 4.534697 0.000000 45 H 4.538834 7.175906 6.085592 1.772360 0.000000 46 H 3.518015 6.438057 6.084740 4.762071 4.408656 47 H 4.912239 6.911898 6.008875 4.910538 4.851415 48 H 3.563481 5.174665 4.577209 4.425576 4.754901 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321100 0.0729821 0.0655299 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5294629298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4870088522 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000016 -0.000005 0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1618 1401. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 4 cycles NFock= 4 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 -0.000000131 0.000001582 0.000000825 2 9 0.000000838 0.000001956 0.000000877 3 9 -0.000000943 0.000000081 -0.000000571 4 8 -0.000000916 -0.000000592 -0.000000073 5 7 0.000001483 0.000000667 -0.000000754 6 7 0.000001354 -0.000001339 0.000000344 7 7 0.000000901 -0.000001103 -0.000000818 8 7 -0.000000505 -0.000000076 0.000000245 9 7 -0.000000193 -0.000003199 -0.000001698 10 6 0.000001869 -0.000001841 0.000000437 11 6 0.000000948 -0.000000577 0.000000552 12 6 0.000001726 -0.000000095 0.000000387 13 6 -0.000000310 0.000001198 0.000000200 14 6 -0.000000896 0.000000935 0.000000401 15 6 -0.000001050 0.000001247 0.000000362 16 6 0.000000261 0.000001091 -0.000000097 17 6 0.000000347 0.000000693 0.000000561 18 6 0.000000595 0.000000174 0.000000664 19 6 0.000000031 -0.000002290 -0.000001553 20 6 -0.000000344 -0.000000540 -0.000000227 21 6 0.000000277 -0.000000498 -0.000001347 22 6 0.000000359 -0.000001344 -0.000000752 23 6 -0.000000089 -0.000001953 -0.000001078 24 6 -0.000000525 -0.000001687 -0.000001231 25 6 -0.000001279 -0.000000712 -0.000000393 26 6 -0.000000675 0.000000469 0.000000281 27 6 -0.000000647 0.000000239 0.000000205 28 6 -0.000000840 0.000000017 -0.000000069 29 6 -0.000000903 0.000001107 0.000000497 30 6 -0.000000306 0.000001349 0.000001150 31 6 -0.000000155 0.000001154 0.000000687 32 1 0.000002093 -0.000002072 -0.000000467 33 1 0.000001595 0.000000114 0.000000870 34 1 0.000000155 -0.000000209 -0.000000448 35 1 -0.000000031 0.000001516 0.000000957 36 1 0.000000295 0.000001054 0.000000612 37 1 0.000000770 -0.000000136 0.000000129 38 1 0.000000662 -0.000001283 -0.000000394 39 1 -0.000000902 -0.000002031 -0.000001435 40 1 -0.000000817 -0.000000798 -0.000000850 41 1 -0.000000761 -0.000000342 -0.000000426 42 1 -0.000000694 0.000001130 0.000000289 43 1 0.000000113 0.000001887 0.000001202 44 1 0.000001276 0.000000981 0.000000518 45 1 0.000000940 0.000000223 0.000000597 46 1 -0.000001679 0.000000690 -0.000000147 47 1 -0.000001752 0.000001685 0.000000539 48 1 -0.000001547 0.000001475 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003199 RMS 0.000001001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000981 RMS 0.000000212 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= -5.68D-11 DEPred=-6.88D-11 R= 8.26D-01 Trust test= 8.26D-01 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00271 0.00482 0.00679 0.00805 Eigenvalues --- 0.01034 0.01321 0.01377 0.01615 0.01794 Eigenvalues --- 0.01895 0.01936 0.02008 0.02076 0.02106 Eigenvalues --- 0.02143 0.02171 0.02202 0.02204 0.02224 Eigenvalues --- 0.02239 0.02256 0.02304 0.02320 0.02354 Eigenvalues --- 0.02428 0.02542 0.02662 0.02688 0.02837 Eigenvalues --- 0.03181 0.03285 0.04401 0.04638 0.04879 Eigenvalues --- 0.05239 0.05443 0.05580 0.05673 0.05850 Eigenvalues --- 0.06000 0.06362 0.06549 0.07379 0.08027 Eigenvalues --- 0.08239 0.08745 0.09348 0.09412 0.12018 Eigenvalues --- 0.13309 0.14189 0.14684 0.14918 0.15648 Eigenvalues --- 0.15768 0.15836 0.15922 0.15970 0.15981 Eigenvalues --- 0.16009 0.16031 0.16159 0.16887 0.18739 Eigenvalues --- 0.19007 0.19446 0.20600 0.21352 0.21944 Eigenvalues --- 0.22053 0.22276 0.22847 0.23273 0.23341 Eigenvalues --- 0.24040 0.24383 0.24675 0.24973 0.25235 Eigenvalues --- 0.25449 0.25545 0.26074 0.27500 0.28151 Eigenvalues --- 0.28823 0.29763 0.29982 0.30528 0.32166 Eigenvalues --- 0.32840 0.34102 0.34495 0.34547 0.34563 Eigenvalues --- 0.34720 0.34987 0.35239 0.35433 0.35508 Eigenvalues --- 0.35572 0.35581 0.35631 0.35682 0.35760 Eigenvalues --- 0.36142 0.36508 0.36651 0.37081 0.37876 Eigenvalues --- 0.38791 0.39668 0.41437 0.42158 0.42593 Eigenvalues --- 0.43671 0.44338 0.45043 0.45831 0.46155 Eigenvalues --- 0.46892 0.47066 0.47665 0.48075 0.48683 Eigenvalues --- 0.49336 0.49592 0.51282 0.52278 0.52746 Eigenvalues --- 0.53284 0.53717 0.55320 0.55644 0.61197 Eigenvalues --- 0.64656 0.68217 1.28512 Eigenvalue 1 is 1.55D-05 Eigenvector: D65 D67 D63 D66 D68 1 0.36995 0.36178 0.34505 0.28523 0.27706 D64 D53 D52 D16 D14 1 0.26033 -0.17269 -0.16507 -0.14942 -0.14016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-2.31496670D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11875 0.06403 0.25750 0.01885 0.54087 Iteration 1 RMS(Cart)= 0.00001268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84020 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.670967D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992429 7.926246 6.674474 2 9 0 -2.012816 10.810207 2.836196 3 9 0 2.405678 9.478106 -0.005480 4 8 0 1.073157 8.394345 4.464422 5 7 0 1.118389 11.165197 5.087062 6 7 0 2.145388 10.901978 5.926420 7 7 0 2.710409 12.537553 4.470292 8 7 0 -0.510282 7.358263 6.485309 9 7 0 3.788293 4.284576 11.982189 10 6 0 3.071124 11.749450 5.517617 11 6 0 1.475793 12.135506 4.227536 12 6 0 -0.105450 10.395135 5.143031 13 6 0 -0.065146 9.168716 4.190193 14 6 0 -1.364596 8.317177 4.369816 15 6 0 -1.370812 7.101481 3.431840 16 6 0 -1.497902 7.857760 5.798254 17 6 0 -2.208677 7.236045 8.038979 18 6 0 -0.890101 7.008173 7.764558 19 6 0 2.997596 4.747255 11.271076 20 6 0 0.110570 6.431332 8.681486 21 6 0 -0.107809 6.401564 10.064133 22 6 0 0.833098 5.847182 10.916913 23 6 0 2.017936 5.319338 10.391286 24 6 0 2.251970 5.351904 9.012395 25 6 0 1.301727 5.905095 8.168327 26 6 0 0.058988 9.653600 2.748378 27 6 0 1.184423 9.329538 1.992911 28 6 0 1.307919 9.805457 0.697715 29 6 0 0.345562 10.605364 0.104152 30 6 0 -0.782873 10.935019 0.846553 31 6 0 -0.904610 10.458186 2.140366 32 1 0 4.038785 11.805448 5.995651 33 1 0 0.814029 12.512956 3.461320 34 1 0 0.913092 7.954405 5.318293 35 1 0 -2.220338 8.953374 4.133343 36 1 0 -2.757007 7.022349 8.944255 37 1 0 -1.011034 6.829428 10.485054 38 1 0 0.658648 5.829526 11.986524 39 1 0 3.171190 4.943590 8.608247 40 1 0 1.477002 5.926957 7.099251 41 1 0 1.959534 8.711324 2.425279 42 1 0 0.477164 10.960379 -0.910681 43 1 0 -1.567715 11.557588 0.433982 44 1 0 -0.945204 11.045646 4.896462 45 1 0 -0.213818 10.059729 6.174861 46 1 0 -0.489630 6.482504 3.612901 47 1 0 -2.265666 6.497513 3.598671 48 1 0 -1.362910 7.423544 2.388147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899923 0.000000 3 F 8.727520 5.419659 0.000000 4 O 4.651068 4.243906 4.788546 0.000000 5 N 5.468958 3.872578 5.517008 2.840308 0.000000 6 N 5.984291 5.181561 6.105949 3.094405 1.352232 7 N 7.657998 5.287991 5.430066 4.454975 2.190501 8 N 2.553320 5.243048 7.424750 2.768525 4.370402 9 N 9.349427 12.644600 13.137298 8.987713 10.100203 10 C 7.260984 5.823972 6.008863 4.044481 2.083244 11 C 6.608358 3.982793 5.083787 3.770215 1.344628 12 C 4.095776 3.021890 5.801196 2.419254 1.447035 13 C 4.035389 2.884652 4.878972 1.403776 2.488185 14 C 2.848529 2.997896 5.891174 2.440808 3.845891 15 C 3.718138 3.810723 5.632529 2.951390 5.044766 16 C 1.733800 4.213772 7.179609 2.945739 4.276671 17 C 1.718290 6.315216 9.541092 4.988943 5.934763 18 C 2.539867 6.324927 8.794101 4.082493 5.337028 19 C 8.192383 11.533032 12.243041 7.958346 9.108426 20 C 3.986411 7.605967 9.487557 4.750118 6.028686 21 C 4.704836 8.678033 10.824964 6.059919 6.997642 22 C 6.079100 9.900951 11.617026 6.941204 7.896191 23 C 6.761244 10.172315 11.204394 6.743589 7.944687 24 C 6.292602 9.280458 9.918228 5.597330 7.105464 25 C 4.975583 7.967305 8.988673 4.468504 6.098892 26 C 5.263946 2.374410 3.622359 2.357768 2.979379 27 C 6.429024 3.622961 2.346722 2.644869 3.598302 28 C 7.599084 4.075525 1.344141 4.029198 4.599042 29 C 7.841491 3.614964 2.350916 4.942666 5.073467 30 C 6.920947 2.342438 3.607688 4.794669 4.652924 31 C 5.597128 1.355072 4.064876 3.684052 3.643544 32 H 8.058969 6.898879 6.640568 4.772341 3.124767 33 H 6.771366 3.358748 4.874666 4.246919 2.133571 34 H 4.134382 4.783027 5.735158 0.973789 3.225647 35 H 2.847536 2.274530 6.229384 3.356969 4.116897 36 H 2.454457 7.225654 10.619878 6.051565 6.860016 37 H 4.432771 8.680737 11.346397 6.560551 7.243732 38 H 6.778235 10.755111 12.655924 7.958149 8.734032 39 H 7.115189 9.726648 9.764433 5.786254 7.437817 40 H 4.914612 7.361970 7.996893 3.632275 5.622870 41 H 6.572210 4.511510 2.587584 2.245939 3.716733 42 H 8.875731 4.501292 2.595320 5.985939 6.035399 43 H 7.359361 2.554863 4.506132 5.764092 5.387048 44 H 4.133172 2.332364 6.141224 3.360035 2.075822 45 H 3.538650 3.866044 6.737705 2.712086 2.044540 46 H 4.209706 4.653212 5.518072 2.611996 5.165897 47 H 3.468432 4.386870 6.610241 3.936398 5.954360 48 H 4.613094 3.477443 4.914563 3.344816 5.238412 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463503 6.423254 0.000000 9 N 9.119292 11.211693 7.625023 0.000000 10 C 1.319968 1.359453 5.748514 9.900977 0.000000 11 C 2.203669 1.320927 5.644829 11.274724 2.087686 12 C 2.436567 3.601610 3.344876 9.963646 3.473486 13 C 3.302294 4.373926 2.956932 9.970908 4.272989 14 C 4.628629 5.867482 2.474810 10.038045 5.724820 15 C 5.747205 6.876454 3.182786 10.375923 6.759059 16 C 4.749448 6.432249 1.302665 8.885525 6.008328 17 C 6.071231 8.064671 2.305075 7.760394 7.389478 18 C 5.268270 7.374951 1.379602 6.862490 6.574173 19 C 8.195866 10.345138 6.482757 1.159722 9.063025 20 C 5.631834 7.859978 2.463301 5.387842 6.859834 21 C 6.515466 8.768339 3.726290 4.831168 7.705602 22 C 7.223440 9.478622 4.871052 3.508522 8.306499 23 C 7.149626 9.361641 5.079937 2.595355 8.136842 24 C 6.351214 8.513191 4.247549 3.509865 7.335740 25 C 5.541368 7.723299 2.868383 4.832663 6.656840 26 C 4.001433 4.279277 4.422363 11.313594 4.597199 27 C 4.343791 4.330983 5.190336 11.489885 4.673240 28 C 5.407687 4.864531 6.541473 12.805145 5.488120 29 C 6.101324 5.328136 7.210777 13.888575 6.167919 30 C 5.863519 5.282293 6.683043 13.752321 6.110273 31 C 4.881972 4.777100 5.351967 12.529895 5.373979 32 H 2.099048 2.151112 6.380535 9.615866 1.080750 33 H 3.231792 2.148228 6.121207 12.213013 3.147344 34 H 3.252163 4.995468 1.934762 8.132769 4.370263 35 H 5.106051 6.105092 3.316688 10.931867 6.142787 36 H 6.942069 8.962503 3.347689 7.717863 8.249512 37 H 6.879667 9.088960 4.065510 5.634823 8.096052 38 H 8.041457 10.281104 5.828104 3.490211 9.094630 39 H 6.614141 8.660442 4.887816 3.492649 7.475409 40 H 5.154912 7.220298 2.524848 5.646465 6.240530 41 H 4.134186 4.402944 4.941115 10.689948 4.475309 42 H 7.037921 6.035705 8.285587 14.891474 6.976695 43 H 6.662120 5.962758 7.441173 14.660989 6.884693 44 H 3.260861 3.971261 4.038612 10.877756 4.124569 45 H 2.517332 4.194791 2.735359 9.115609 3.752062 46 H 5.641582 6.902100 3.003017 9.652797 6.636839 47 H 6.653955 7.874206 3.486394 10.575012 7.729587 48 H 6.076762 6.861512 4.185448 11.332857 6.940296 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343312 1.553586 0.000000 14 C 4.761061 2.549750 1.563954 0.000000 15 C 5.837611 3.921412 2.559946 1.535497 0.000000 16 C 5.441428 2.967577 2.521360 1.506410 2.487574 17 C 7.218528 4.773880 4.810727 3.917152 4.684641 18 C 6.663147 4.354262 4.257297 3.669184 4.360302 19 C 10.320543 8.892715 8.892053 8.910694 9.277876 20 C 7.364721 5.317807 5.262685 4.931838 5.495669 21 C 8.333772 6.337654 6.493236 6.137942 6.787663 22 C 9.203469 7.409620 7.555673 7.334523 7.902962 23 C 9.205753 7.603728 7.590158 7.529055 7.943144 24 C 8.337541 6.779645 6.571964 6.589836 6.879547 25 C 7.374155 5.594017 5.324013 5.230307 5.568493 26 C 3.217935 2.512226 1.526222 2.538046 3.004124 27 C 3.598876 3.566865 2.532851 3.629331 3.682930 28 C 4.232842 4.701720 3.806331 4.779293 4.686420 29 C 4.541041 5.063389 4.350674 5.133841 5.128025 30 C 4.239551 4.382933 3.849011 4.427740 4.661051 31 C 3.582737 3.107834 2.563050 3.125053 3.626668 32 H 3.131150 4.459891 5.201373 6.633845 7.613420 33 H 1.080503 2.856354 3.533858 4.814181 5.835963 34 H 4.357522 2.650530 1.924607 2.493808 3.082596 35 H 4.878138 2.751527 2.166670 1.092228 2.154834 36 H 8.142998 5.731993 5.869762 4.953875 5.684586 37 H 8.572941 6.486259 6.781758 6.303534 7.067622 38 H 10.031700 8.262084 8.512158 8.264149 8.883647 39 H 8.590033 7.243165 6.916991 7.065319 7.216749 40 H 6.840529 5.127921 4.620589 4.608432 4.789515 41 H 3.899635 3.805990 2.724603 3.871229 3.833532 42 H 5.364649 6.107894 5.433514 6.185648 6.096195 43 H 4.897753 5.066030 4.698249 5.102187 5.374273 44 H 2.737972 1.090480 2.190019 2.810301 4.228794 45 H 3.309942 1.090374 2.180577 2.760248 4.196907 46 H 6.016402 4.218718 2.780141 2.168988 1.091969 47 H 6.795657 4.716253 3.511055 2.172041 1.092416 48 H 5.800360 4.242752 2.824391 2.173843 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735407 6.614061 5.702773 0.000000 20 C 3.596513 2.537575 1.474736 4.228122 0.000000 21 C 4.717053 3.035004 2.503598 3.719811 1.400103 22 C 5.972994 4.411784 3.775535 2.453635 2.420829 23 C 6.316696 5.203015 4.267148 1.435633 2.792488 24 C 5.538191 4.939119 3.764696 2.454221 2.420797 25 C 4.155487 3.756474 2.486750 3.720701 1.399683 26 C 3.866613 6.243183 5.749879 10.263724 6.751847 27 C 4.882789 7.242291 6.557765 10.505678 7.368161 28 C 6.138539 8.535953 7.911786 11.842145 8.749798 29 C 6.585627 8.990991 8.552687 12.886074 9.541929 30 C 5.873682 8.212571 7.955527 12.698467 9.081168 31 C 4.527070 6.846636 6.598056 11.454773 7.748058 32 H 6.802801 8.005336 7.101887 8.873120 7.178140 33 H 5.698872 7.611669 7.191978 11.227928 8.045566 34 H 2.460202 4.202810 3.182934 7.075775 3.778208 35 H 2.119956 4.266539 4.328863 9.791094 5.699073 36 H 3.490068 1.079748 2.208444 6.611022 2.939617 37 H 4.822924 2.753718 2.729043 4.585019 2.160864 38 H 6.859965 5.077691 4.648960 2.674670 3.403797 39 H 6.179714 5.875574 4.633400 2.675694 3.403840 40 H 3.777651 4.022565 2.686045 4.594348 2.150581 41 H 4.905038 7.145912 6.287213 9.748823 6.910655 42 H 7.650944 10.058868 9.630634 13.905060 10.613968 43 H 6.516826 8.770550 8.654114 13.589162 9.854769 44 H 3.358768 5.097532 4.952797 9.790358 6.060772 45 H 2.576698 3.927797 3.506635 8.031623 4.421952 46 H 2.771951 4.807610 4.203922 8.591827 5.104254 47 H 2.697758 4.501668 4.416736 9.467372 5.611228 48 H 3.440290 5.716851 5.413120 10.250998 6.539246 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007736 9.045056 9.002075 7.908961 6.706083 27 C 8.682598 9.585825 9.343937 8.138451 7.062318 28 C 10.065812 10.969294 10.704892 9.479413 8.427510 29 C 10.820291 11.823442 11.686061 10.516179 9.382841 30 C 10.294256 11.397790 11.422887 10.347097 9.124367 31 C 8.937403 10.065226 10.150208 9.124851 7.869872 32 H 7.934024 8.366371 8.091666 7.344500 6.857563 33 H 9.044116 10.000939 10.060913 9.174027 8.127583 34 H 5.096719 5.982586 5.822329 4.712960 3.531770 35 H 6.793290 8.061559 8.386361 7.535070 6.162633 36 H 2.942406 4.261603 5.272024 5.280614 4.280613 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391063 2.142751 1.083570 41 H 8.243846 9.032166 8.658306 7.400089 6.425748 42 H 11.898383 12.890440 12.725163 11.535699 10.424212 43 H 11.020695 12.176391 12.284974 11.255651 10.000224 44 H 6.998110 8.150596 8.471358 7.718907 6.494542 45 H 5.340397 6.428735 6.725346 6.024560 4.850955 46 H 6.463028 7.449956 7.320338 6.160289 4.928922 47 H 6.816725 7.973828 8.116462 7.143519 5.827436 48 H 7.844774 8.946911 8.939130 7.825581 6.543429 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428751 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394832 2.379001 2.720769 2.393899 1.384247 32 H 5.569023 5.504493 6.286949 7.056193 7.107690 33 H 3.042087 3.525276 3.900256 3.889595 3.446302 34 H 3.197065 3.608709 4.993198 5.876814 5.635319 35 H 2.757494 4.039226 4.997818 5.054433 4.098318 36 H 7.296725 8.317401 9.605974 10.030520 9.207549 37 H 8.305242 9.120695 10.489343 11.129293 10.478962 38 H 10.016310 10.601831 11.986108 12.810051 12.338679 39 H 8.136834 8.182081 9.470272 10.599976 10.572404 40 H 5.901587 6.143115 7.486723 8.491116 8.323698 41 H 2.145776 1.081632 2.146208 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409950 3.868945 3.377690 2.162440 1.083413 44 H 2.749629 3.988853 4.923831 4.982585 4.054671 45 H 3.461236 4.469560 5.690297 6.120795 5.429625 46 H 3.332301 3.678643 4.771950 5.477849 5.250101 47 H 4.010972 4.743621 5.668205 5.992045 5.428101 48 H 2.669215 3.205921 3.957828 4.273112 3.878584 31 32 33 34 35 31 C 0.000000 32 H 6.412136 0.000000 33 H 2.986758 4.162025 0.000000 34 H 4.435334 5.005927 4.923267 0.000000 35 H 2.822687 7.125949 4.725424 3.495774 0.000000 36 H 7.844059 8.817884 8.541758 5.242705 5.211693 37 H 9.100167 8.391435 9.217710 5.627011 6.805718 38 H 10.991592 9.111944 10.833812 7.003224 8.928574 39 H 9.426367 7.393475 9.452109 4.998780 8.072900 40 H 7.127037 6.506714 7.553109 2.756873 5.623712 41 H 3.366901 5.161825 4.103409 3.168201 4.521881 42 H 3.386795 7.816439 4.651706 6.930082 6.061911 43 H 2.135448 7.901041 3.968654 6.556968 4.570899 44 H 2.818302 5.160006 2.703245 3.631388 2.566305 45 H 4.112556 4.600465 3.799750 2.536932 3.068867 46 H 4.259885 7.383615 6.171617 2.653768 3.061276 47 H 4.434643 8.582877 6.759360 3.896682 2.513797 48 H 3.079040 7.835399 5.638518 3.748034 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.727042 2.458059 0.000000 39 H 6.291078 4.956791 4.302383 0.000000 40 H 4.746658 4.297492 4.956272 2.472722 0.000000 41 H 8.221645 8.793508 10.070475 7.341187 5.461827 42 H 11.094489 12.212381 13.881516 11.578839 9.512834 43 H 9.716355 11.121576 13.085435 11.533464 9.241219 44 H 5.987835 7.000942 8.947023 8.243612 6.076211 45 H 4.833531 5.445012 7.240941 6.599585 4.559953 46 H 5.818571 6.900631 8.477174 6.381484 4.041152 47 H 5.393712 7.007605 8.908080 7.554464 5.156273 48 H 6.714686 8.126296 9.937627 8.086895 5.700822 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471388 5.979407 4.534682 0.000000 45 H 4.538835 7.175900 6.085583 1.772361 0.000000 46 H 3.518023 6.438078 6.084757 4.762073 4.408656 47 H 4.912242 6.911913 6.008889 4.910539 4.851414 48 H 3.563481 5.174683 4.577229 4.425578 4.754902 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321110 0.0729819 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5294846119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4870305226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000014 0.000004 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1365 733. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000104 0.000001480 0.000000999 2 9 0.000000282 0.000001783 0.000001203 3 9 -0.000001341 -0.000000118 -0.000000409 4 8 -0.000000534 -0.000000200 -0.000000326 5 7 0.000001241 -0.000000567 0.000000497 6 7 0.000001381 -0.000000982 -0.000000246 7 7 0.000001880 -0.000001103 -0.000000070 8 7 -0.000000209 0.000000351 0.000000002 9 7 -0.000000124 -0.000003013 -0.000001842 10 6 0.000001518 -0.000001403 -0.000000304 11 6 0.000001722 -0.000000143 0.000000374 12 6 0.000000923 0.000000303 0.000000444 13 6 0.000000014 0.000000262 0.000000333 14 6 -0.000000400 0.000001041 0.000000493 15 6 -0.000001386 0.000001259 0.000000384 16 6 -0.000000251 0.000000815 0.000000517 17 6 -0.000000004 0.000000951 0.000000409 18 6 -0.000000170 0.000000178 0.000000036 19 6 -0.000000241 -0.000002332 -0.000001542 20 6 0.000000029 -0.000000458 -0.000000272 21 6 0.000000371 -0.000000689 -0.000000200 22 6 0.000000420 -0.000001262 -0.000000683 23 6 -0.000000178 -0.000001757 -0.000001056 24 6 -0.000000642 -0.000001652 -0.000001069 25 6 -0.000000437 -0.000000984 -0.000000813 26 6 -0.000000169 0.000000616 0.000000286 27 6 -0.000000614 0.000000208 -0.000000248 28 6 -0.000000763 0.000000396 -0.000000056 29 6 -0.000000510 0.000000926 0.000000405 30 6 -0.000000119 0.000001439 0.000000641 31 6 -0.000000045 0.000001278 0.000000786 32 1 0.000001867 -0.000002001 -0.000000562 33 1 0.000001465 0.000000079 0.000000515 34 1 -0.000000365 -0.000000209 -0.000000299 35 1 -0.000000147 0.000001531 0.000000866 36 1 0.000000307 0.000000934 0.000000760 37 1 0.000000641 -0.000000190 0.000000086 38 1 0.000000668 -0.000001348 -0.000000660 39 1 -0.000000938 -0.000002063 -0.000001511 40 1 -0.000000929 -0.000000930 -0.000000832 41 1 -0.000000879 -0.000000299 -0.000000470 42 1 -0.000000704 0.000001038 0.000000406 43 1 -0.000000011 0.000001894 0.000001150 44 1 0.000001050 0.000000766 0.000000854 45 1 0.000001064 0.000000212 0.000000418 46 1 -0.000001668 0.000000797 -0.000000137 47 1 -0.000001655 0.000001673 0.000000420 48 1 -0.000001517 0.000001496 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003013 RMS 0.000000955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000240 RMS 0.000000062 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= 9.46D-11 DEPred=-3.67D-11 R=-2.58D+00 Trust test=-2.58D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00083 0.00173 0.00425 0.00472 Eigenvalues --- 0.00755 0.00976 0.01237 0.01426 0.01613 Eigenvalues --- 0.01694 0.01789 0.01882 0.01982 0.02015 Eigenvalues --- 0.02090 0.02118 0.02141 0.02176 0.02197 Eigenvalues --- 0.02202 0.02208 0.02238 0.02249 0.02273 Eigenvalues --- 0.02392 0.02464 0.02501 0.02649 0.02698 Eigenvalues --- 0.02939 0.03041 0.03559 0.04111 0.04434 Eigenvalues --- 0.04703 0.04961 0.05121 0.05410 0.05542 Eigenvalues --- 0.05636 0.06093 0.06240 0.06660 0.07074 Eigenvalues --- 0.07910 0.09168 0.09457 0.09570 0.12248 Eigenvalues --- 0.12348 0.13270 0.13623 0.14057 0.14895 Eigenvalues --- 0.15520 0.15700 0.15867 0.15969 0.15979 Eigenvalues --- 0.15990 0.16026 0.16122 0.16496 0.17554 Eigenvalues --- 0.18476 0.19129 0.19642 0.20656 0.20862 Eigenvalues --- 0.21836 0.22394 0.22585 0.23041 0.23366 Eigenvalues --- 0.23816 0.24272 0.24476 0.24826 0.24975 Eigenvalues --- 0.25219 0.25370 0.25746 0.26011 0.26211 Eigenvalues --- 0.27858 0.28440 0.28925 0.29512 0.30100 Eigenvalues --- 0.31258 0.31389 0.33846 0.34160 0.34357 Eigenvalues --- 0.34558 0.34642 0.34989 0.35164 0.35349 Eigenvalues --- 0.35379 0.35512 0.35571 0.35647 0.35720 Eigenvalues --- 0.35826 0.35956 0.36089 0.36490 0.36879 Eigenvalues --- 0.37330 0.38453 0.39400 0.40569 0.42162 Eigenvalues --- 0.42912 0.44344 0.44682 0.45890 0.45971 Eigenvalues --- 0.46703 0.47046 0.47606 0.47749 0.48210 Eigenvalues --- 0.48693 0.50080 0.50693 0.52415 0.52982 Eigenvalues --- 0.53782 0.54775 0.56265 0.57056 0.60839 Eigenvalues --- 0.62923 0.67419 1.26070 Eigenvalue 1 is 2.00D-12 Eigenvector: D67 D7 D5 D68 D65 1 -0.30696 0.30580 0.30572 -0.30494 -0.29526 D66 D63 D64 D6 D53 1 -0.29324 -0.28116 -0.27915 0.25494 0.15045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 75 74 73 72 71 RFO step: Lambda=-2.17415790D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.64318 0.15567 0.07318 0.08157 0.04640 Iteration 1 RMS(Cart)= 0.00005726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27640 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84020 R7 2.55535 0.00000 0.00000 0.00001 0.00001 2.55536 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00001 0.00001 2.73451 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 -0.00001 -0.00001 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00001 0.00001 2.95545 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90167 0.00000 0.00000 -0.00001 -0.00001 2.90166 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 -0.00001 -0.00001 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 -0.00001 -0.00001 2.64476 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64370 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56307 A2 1.86212 0.00000 0.00000 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0.00002 0.00002 2.04239 D51 -1.06648 0.00000 0.00000 0.00003 0.00003 -1.06646 D52 -2.13190 0.00000 0.00000 0.00004 0.00004 -2.13186 D53 1.04243 0.00000 0.00000 0.00004 0.00004 1.04247 D54 1.00572 0.00000 0.00000 0.00001 0.00001 1.00573 D55 3.10258 0.00000 0.00000 0.00002 0.00001 3.10259 D56 -1.08943 0.00000 0.00000 0.00001 0.00001 -1.08942 D57 -1.13281 0.00000 0.00000 0.00001 0.00001 -1.13279 D58 0.96405 0.00000 0.00000 0.00002 0.00002 0.96407 D59 3.05523 0.00000 0.00000 0.00001 0.00001 3.05524 D60 3.08364 0.00000 0.00000 0.00001 0.00001 3.08365 D61 -1.10269 0.00000 0.00000 0.00001 0.00001 -1.10267 D62 0.98849 0.00000 0.00000 0.00001 0.00001 0.98850 D63 2.36885 0.00000 0.00000 -0.00007 -0.00006 2.36879 D64 -0.78776 0.00000 0.00000 -0.00007 -0.00006 -0.78782 D65 -1.76581 0.00000 0.00000 -0.00007 -0.00006 -1.76587 D66 1.36078 0.00000 0.00000 -0.00007 -0.00007 1.36071 D67 0.30884 0.00000 0.00000 -0.00007 -0.00007 0.30877 D68 -2.84776 0.00000 0.00000 -0.00007 -0.00007 -2.84783 D69 -0.01464 0.00000 0.00000 -0.00001 -0.00001 -0.01465 D70 3.13796 0.00000 0.00000 -0.00001 -0.00001 3.13795 D71 3.10397 0.00000 0.00000 -0.00001 -0.00001 3.10397 D72 -0.02662 0.00000 0.00000 0.00000 0.00000 -0.02662 D73 2.83223 0.00000 0.00000 0.00000 0.00000 2.83223 D74 -0.30744 0.00000 0.00000 0.00001 0.00000 -0.30744 D75 -0.32087 0.00000 0.00000 0.00000 0.00000 -0.32087 D76 2.82264 0.00000 0.00000 0.00000 0.00000 2.82265 D77 3.13188 0.00000 0.00000 0.00001 0.00001 3.13189 D78 -0.02870 0.00000 0.00000 0.00000 0.00000 -0.02869 D79 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01161 D80 3.11099 0.00000 0.00000 0.00000 0.00000 3.11099 D81 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D82 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D83 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D84 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00001 0.00001 -3.10909 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02650 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00152 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13710 D105 -0.02297 0.00000 0.00000 0.00001 0.00001 -0.02296 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13279 0.00000 0.00000 0.00002 0.00002 -3.13278 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 -0.00001 -0.00001 3.13954 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00001 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 -0.00001 -0.00001 3.14119 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 -0.00002 -0.00002 3.13191 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 -0.00001 -0.00001 -0.00870 D124 -3.13976 0.00000 0.00000 0.00001 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.329001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992412 7.926321 6.674509 2 9 0 -2.012791 10.810256 2.836183 3 9 0 2.405687 9.478009 -0.005453 4 8 0 1.073165 8.394406 4.464461 5 7 0 1.118362 11.165262 5.087045 6 7 0 2.145375 10.902072 5.926402 7 7 0 2.710350 12.537664 4.470275 8 7 0 -0.510288 7.358249 6.485312 9 7 0 3.788272 4.284476 11.982160 10 6 0 3.071088 11.749568 5.517593 11 6 0 1.475746 12.135583 4.227520 12 6 0 -0.105472 10.395180 5.143028 13 6 0 -0.065154 9.168747 4.190211 14 6 0 -1.364590 8.317181 4.369830 15 6 0 -1.370765 7.101479 3.431867 16 6 0 -1.497901 7.857778 5.798270 17 6 0 -2.208666 7.236090 8.039002 18 6 0 -0.890100 7.008176 7.764569 19 6 0 2.997589 4.747172 11.271041 20 6 0 0.110569 6.431308 8.681486 21 6 0 -0.107790 6.401549 10.064137 22 6 0 0.833118 5.847148 10.916906 23 6 0 2.017932 5.319272 10.391265 24 6 0 2.251943 5.351825 9.012371 25 6 0 1.301704 5.905038 8.168313 26 6 0 0.058985 9.653595 2.748388 27 6 0 1.184418 9.329497 1.992932 28 6 0 1.307927 9.805389 0.697728 29 6 0 0.345585 10.605296 0.104143 30 6 0 -0.782849 10.934984 0.846532 31 6 0 -0.904599 10.458184 2.140357 32 1 0 4.038749 11.805590 5.995623 33 1 0 0.813975 12.513009 3.461300 34 1 0 0.913073 7.954427 5.318309 35 1 0 -2.220344 8.953353 4.133334 36 1 0 -2.756991 7.022408 8.944285 37 1 0 -1.010998 6.829438 10.485068 38 1 0 0.658684 5.829503 11.986518 39 1 0 3.171145 4.943486 8.608211 40 1 0 1.476959 5.926891 7.099233 41 1 0 1.959520 8.711283 2.425317 42 1 0 0.477199 10.960288 -0.910695 43 1 0 -1.567676 11.557562 0.433946 44 1 0 -0.945239 11.045676 4.896461 45 1 0 -0.213818 10.059787 6.174864 46 1 0 -0.489579 6.482515 3.612948 47 1 0 -2.265614 6.497499 3.598681 48 1 0 -1.362846 7.423537 2.388173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899948 0.000000 3 F 8.727491 5.419661 0.000000 4 O 4.651057 4.243907 4.788522 0.000000 5 N 5.468934 3.872535 5.517026 2.840299 0.000000 6 N 5.984281 5.181528 6.105950 3.094398 1.352236 7 N 7.657978 5.287935 5.430143 4.454997 2.190507 8 N 2.553320 5.243092 7.424710 2.768534 4.370469 9 N 9.349431 12.644645 13.137245 8.987721 10.100309 10 C 7.260971 5.823924 6.008892 4.044490 2.083248 11 C 6.608334 3.982738 5.083853 3.770228 1.344630 12 C 4.095745 3.021868 5.801205 2.419243 1.447041 13 C 4.035369 2.884655 4.878965 1.403776 2.488190 14 C 2.848530 2.997943 5.891147 2.440813 3.845909 15 C 3.718175 3.810782 5.632464 2.951390 5.044769 16 C 1.733798 4.213811 7.179579 2.945743 4.276695 17 C 1.718289 6.315248 9.541055 4.988934 5.934776 18 C 2.539869 6.324969 8.794062 4.082493 5.337079 19 C 8.192387 11.533071 12.242977 7.958345 9.108522 20 C 3.986416 7.606012 9.487511 4.750121 6.028762 21 C 4.704843 8.678078 10.824916 6.059909 6.997703 22 C 6.079109 9.900996 11.616972 6.941195 7.896263 23 C 6.761252 10.172360 11.204338 6.743592 7.944782 24 C 6.292606 9.280503 9.918175 5.597348 7.105578 25 C 4.975587 7.967349 8.988623 4.468524 6.098998 26 C 5.263927 2.374412 3.622358 2.357758 2.979385 27 C 6.428995 3.622964 2.346720 2.644849 3.598324 28 C 7.599061 4.075527 1.344142 4.029176 4.599053 29 C 7.841482 3.614967 2.350916 4.942648 5.073466 30 C 6.920950 2.342440 3.607689 4.794657 4.652911 31 C 5.597127 1.355071 4.064879 3.684046 3.643529 32 H 8.058960 6.898832 6.640590 4.772350 3.124771 33 H 6.771337 3.358682 4.874747 4.246929 2.133571 34 H 4.134353 4.783031 5.735124 0.973790 3.225691 35 H 2.847535 2.274592 6.229365 3.356973 4.116924 36 H 2.454458 7.225686 10.619842 6.051553 6.860022 37 H 4.432777 8.680780 11.346352 6.560531 7.243769 38 H 6.778243 10.755153 12.655868 7.958132 8.734091 39 H 7.115191 9.726690 9.764376 5.786280 7.437945 40 H 4.914609 7.362011 7.996846 3.632314 5.622990 41 H 6.572171 4.511514 2.587581 2.245917 3.716767 42 H 8.875725 4.501295 2.595320 5.985920 6.035396 43 H 7.359376 2.554865 4.506132 5.764083 5.387025 44 H 4.133128 2.332345 6.141258 3.360032 2.075831 45 H 3.538631 3.866045 6.737699 2.712065 2.044536 46 H 4.209739 4.653266 5.518005 2.612005 5.165904 47 H 3.468499 4.386935 6.610165 3.936404 5.954371 48 H 4.613128 3.477500 4.914482 3.344802 5.238397 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463587 6.423334 0.000000 9 N 9.119425 11.211844 7.625027 0.000000 10 C 1.319969 1.359450 5.748601 9.901140 0.000000 11 C 2.203667 1.320926 5.644898 11.274844 2.087681 12 C 2.436581 3.601622 3.344930 9.963718 3.473499 13 C 3.302304 4.373952 2.956947 9.970931 4.273007 14 C 4.628654 5.867513 2.474803 10.038041 5.724848 15 C 5.747213 6.876474 3.182747 10.375870 6.759071 16 C 4.749485 6.432284 1.302665 8.885528 6.008367 17 C 6.071259 8.064690 2.305074 7.760398 7.389506 18 C 5.268339 7.375015 1.379604 6.862491 6.574245 19 C 8.195989 10.345274 6.482756 1.159723 9.063174 20 C 5.631932 7.860073 2.463304 5.387841 6.859940 21 C 6.515544 8.768415 3.726294 4.831160 7.705688 22 C 7.223532 9.478716 4.871056 3.508510 8.306602 23 C 7.149749 9.361771 5.079940 2.595352 8.136985 24 C 6.351363 8.513346 4.247551 3.509870 7.335911 25 C 5.541507 7.723439 2.868384 4.832667 6.656994 26 C 4.001436 4.279309 4.422362 11.313601 4.597213 27 C 4.343802 4.331054 5.190311 11.489864 4.673275 28 C 5.407685 4.864589 6.541446 12.805116 5.488138 29 C 6.101312 5.328158 7.210766 13.888561 6.167914 30 C 5.863502 5.282284 6.683051 13.752332 6.110252 31 C 4.881958 4.777092 5.351983 12.529917 5.373964 32 H 2.099047 2.151107 6.380625 9.616056 1.080749 33 H 3.231791 2.148226 6.121264 12.213118 3.147339 34 H 3.252224 4.995541 1.934755 8.132787 4.370336 35 H 5.106085 6.105125 3.316693 10.931878 6.142820 36 H 6.942090 8.962513 3.347688 7.717863 8.249531 37 H 6.879715 9.089005 4.065514 5.634812 8.096104 38 H 8.041531 10.281180 5.828106 3.490193 9.094715 39 H 6.614307 8.660623 4.887814 3.492660 7.475606 40 H 5.155070 7.220457 2.524843 5.646474 6.240705 41 H 4.134210 4.403043 4.941074 10.689911 4.475369 42 H 7.037905 6.035720 8.285574 14.891454 6.976684 43 H 6.662093 5.962722 7.441192 14.661010 6.884654 44 H 3.260874 3.971271 4.038657 10.877825 4.124579 45 H 2.517334 4.194789 2.735431 9.115680 3.752062 46 H 5.641591 6.902130 3.002967 9.652725 6.636857 47 H 6.653975 7.874229 3.486359 10.574958 7.729608 48 H 6.076749 6.861513 4.185411 11.332798 6.940286 11 12 13 14 15 11 C 0.000000 12 C 2.523372 0.000000 13 C 3.343333 1.553584 0.000000 14 C 4.761088 2.549764 1.563958 0.000000 15 C 5.837627 3.921416 2.559942 1.535494 0.000000 16 C 5.441457 2.967594 2.521361 1.506408 2.487572 17 C 7.218541 4.773882 4.810718 3.917148 4.684644 18 C 6.663200 4.354298 4.257304 3.669181 4.360281 19 C 10.320650 8.892780 8.892068 8.910685 9.277820 20 C 7.364800 5.317861 5.262699 4.931835 5.495633 21 C 8.333836 6.337697 6.493243 6.137941 6.787636 22 C 9.203546 7.409670 7.555682 7.334520 7.902927 23 C 9.205857 7.603794 7.590176 7.529050 7.943095 24 C 8.337665 6.779724 6.571991 6.589829 6.879487 25 C 7.374268 5.594093 5.324039 5.230300 5.568436 26 C 3.217967 2.512229 1.526218 2.538039 3.004101 27 C 3.598941 3.566875 2.532846 3.629307 3.682874 28 C 4.232895 4.701727 3.806324 4.779272 4.686367 29 C 4.541066 5.063394 4.350670 5.133834 5.127995 30 C 4.239548 4.382933 3.849009 4.427747 4.661048 31 C 3.582731 3.107830 2.563049 3.125066 3.626676 32 H 3.131144 4.459903 5.201391 6.633874 7.613432 33 H 1.080502 2.856360 3.533874 4.814203 5.835976 34 H 4.357578 2.650553 1.924605 2.493783 3.082548 35 H 4.878170 2.751551 2.166674 1.092227 2.154826 36 H 8.143003 5.731990 5.869751 4.953873 5.684596 37 H 8.572979 6.486285 6.781756 6.303535 7.067608 38 H 10.031764 8.262124 8.512161 8.264147 8.883616 39 H 8.590174 7.243251 6.917022 7.065309 7.216677 40 H 6.840657 5.128005 4.620622 4.608420 4.789443 41 H 3.899719 3.806002 2.724597 3.871196 3.833460 42 H 5.364669 6.107898 5.433508 6.185640 6.096165 43 H 4.897727 5.066026 4.698248 5.102205 5.374289 44 H 2.737983 1.090481 2.190023 2.810317 4.228805 45 H 3.309940 1.090373 2.180573 2.760272 4.196921 46 H 6.016427 4.218724 2.780147 2.168990 1.091969 47 H 6.795676 4.716264 3.511054 2.172040 1.092416 48 H 5.800360 4.242744 2.824377 2.173836 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431576 0.000000 18 C 2.226561 1.365971 0.000000 19 C 7.735408 6.614067 5.702773 0.000000 20 C 3.596516 2.537580 1.474738 4.228119 0.000000 21 C 4.717057 3.035014 2.503601 3.719807 1.400103 22 C 5.972999 4.411795 3.775539 2.453629 2.420830 23 C 6.316700 5.203024 4.267151 1.435630 2.792490 24 C 5.538193 4.939123 3.764697 2.454217 2.420796 25 C 4.155489 3.756477 2.486750 3.720700 1.399682 26 C 3.866605 6.243171 5.749876 10.263723 6.751848 27 C 4.882765 7.242261 6.557739 10.505647 7.368135 28 C 6.138517 8.535926 7.911760 11.842105 8.749770 29 C 6.585619 8.990981 8.552678 12.886052 9.541919 30 C 5.873688 8.212576 7.955536 12.698470 9.081179 31 C 4.527080 6.846642 6.598070 11.454787 7.748076 32 H 6.802842 8.005369 7.101964 8.873293 7.178257 33 H 5.698893 7.611675 7.192022 11.228021 8.045633 34 H 2.460183 4.202789 3.182924 7.075784 3.778209 35 H 2.119958 4.266541 4.328871 9.791101 5.699084 36 H 3.490066 1.079749 2.208442 6.611027 2.939620 37 H 4.822928 2.753727 2.729044 4.585015 2.160863 38 H 6.859968 5.077702 4.648963 2.674664 3.403796 39 H 6.179714 5.875577 4.633399 2.675692 3.403837 40 H 3.777648 4.022561 2.686040 4.594348 2.150577 41 H 4.905002 7.145869 6.287171 9.748774 6.910612 42 H 7.650935 10.058858 9.630623 13.905031 10.613955 43 H 6.516843 8.770569 8.654135 13.589176 9.854791 44 H 3.358777 5.097525 4.952826 9.790420 6.060820 45 H 2.576730 3.927811 3.506686 8.031689 4.422018 46 H 2.771948 4.807608 4.203890 8.591749 5.104203 47 H 2.697765 4.501690 4.416724 9.467316 5.611198 48 H 3.440286 5.716854 5.413099 10.250935 6.539210 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407703 1.399549 0.000000 24 C 2.788633 2.426038 1.398988 0.000000 25 C 2.413989 2.788851 2.407825 1.386158 0.000000 26 C 8.007734 9.045054 9.002077 7.908968 6.706088 27 C 8.682570 9.585795 9.343910 8.138428 7.062295 28 C 10.065783 10.969261 10.704859 9.479382 8.427479 29 C 10.820282 11.823429 11.686045 10.516163 9.382825 30 C 10.294269 11.397800 11.422895 10.347104 9.124374 31 C 8.937420 10.065244 10.150226 9.124870 7.869890 32 H 7.934120 8.366489 8.091829 7.344694 6.857734 33 H 9.044172 10.001006 10.061003 9.174133 8.127677 34 H 5.096712 5.982583 5.822340 4.712983 3.531792 35 H 6.793306 8.061574 8.386372 7.535076 6.162637 36 H 2.942413 4.261613 5.272031 5.280616 4.280613 37 H 1.084462 2.133575 3.385827 3.872850 3.401538 38 H 2.147153 1.083886 2.157017 3.407668 3.872708 39 H 3.872607 3.407792 2.156478 1.083983 2.147767 40 H 3.395200 3.872404 3.391066 2.142755 1.083570 41 H 8.243798 9.032117 8.658260 7.400051 6.425709 42 H 11.898372 12.890424 12.725142 11.535677 10.424191 43 H 11.020722 12.176415 12.284993 11.255667 10.000240 44 H 6.998150 8.150644 8.471420 7.718979 6.494607 45 H 5.340448 6.428791 6.725416 6.024644 4.851040 46 H 6.462983 7.449901 7.320268 6.160209 4.928846 47 H 6.816710 7.973802 8.116415 7.143455 5.827375 48 H 7.844746 8.946873 8.939075 7.825515 6.543369 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405847 1.385381 0.000000 29 C 2.824872 2.428749 1.385026 0.000000 30 C 2.442887 2.786029 2.381065 1.390395 0.000000 31 C 1.394834 2.379004 2.720770 2.393902 1.384248 32 H 5.569034 5.504523 6.286961 7.056181 7.107664 33 H 3.042122 3.525349 3.900324 3.889635 3.446305 34 H 3.197050 3.608681 4.993169 5.876791 5.635305 35 H 2.757491 4.039209 4.997805 5.054432 4.098332 36 H 7.296713 8.317372 9.605948 10.030512 9.207557 37 H 8.305236 9.120665 10.489314 11.129286 10.478976 38 H 10.016305 10.601798 11.986073 12.810037 12.338689 39 H 8.136842 8.182060 9.470239 10.599955 10.572407 40 H 5.901595 6.143095 7.486693 8.491099 8.323701 41 H 2.145777 1.081633 2.146207 3.402928 3.867557 42 H 3.907843 3.404510 2.147308 1.083162 2.162454 43 H 3.409950 3.868944 3.377689 2.162441 1.083413 44 H 2.749650 3.988883 4.923863 4.982617 4.054695 45 H 3.461236 4.469557 5.690294 6.120797 5.429631 46 H 3.332287 3.678591 4.771900 5.477822 5.250100 47 H 4.010948 4.743561 5.668144 5.992007 5.428093 48 H 2.669178 3.205846 3.957758 4.273068 3.878571 31 32 33 34 35 31 C 0.000000 32 H 6.412119 0.000000 33 H 2.986753 4.162018 0.000000 34 H 4.435325 5.006003 4.923309 0.000000 35 H 2.822705 7.125982 4.725450 3.495757 0.000000 36 H 7.844065 8.817909 8.541758 5.242683 5.211697 37 H 9.100183 8.391493 9.217745 5.626993 6.805737 38 H 10.991607 9.112041 10.833869 7.003215 8.928591 39 H 9.426385 7.393702 9.452229 4.998812 8.072900 40 H 7.127053 6.506906 7.553215 2.756911 5.623707 41 H 3.366904 5.161880 4.103493 3.168168 4.521856 42 H 3.386797 7.816419 4.651742 6.930056 6.061911 43 H 2.135448 7.900998 3.968629 6.556958 4.570925 44 H 2.818317 5.160016 2.703256 3.631404 2.566334 45 H 4.112560 4.600465 3.799748 2.536948 3.068907 46 H 4.259896 7.383633 6.171638 2.653717 3.061273 47 H 4.434648 8.582899 6.759372 3.896641 2.513787 48 H 3.079040 7.835388 5.638517 3.747979 2.474111 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.727053 2.458060 0.000000 39 H 6.291078 4.956787 4.302377 0.000000 40 H 4.746652 4.297488 4.956270 2.472725 0.000000 41 H 8.221601 8.793458 10.070422 7.341152 5.461794 42 H 11.094482 12.212374 13.881499 11.578810 9.512810 43 H 9.716376 11.121605 13.085460 11.533475 9.241229 44 H 5.987822 7.000965 8.947063 8.243690 6.076282 45 H 4.833539 5.445044 7.240986 6.599673 4.560045 46 H 5.818574 6.900599 8.477122 6.381392 4.041061 47 H 5.393744 7.007608 8.908061 7.554383 5.156192 48 H 6.714697 8.126282 9.937593 8.086816 5.700748 41 42 43 44 45 41 H 0.000000 42 H 4.287689 0.000000 43 H 4.950553 2.519188 0.000000 44 H 4.471417 5.979439 4.534699 0.000000 45 H 4.538828 7.175901 6.085590 1.772362 0.000000 46 H 3.517949 6.438048 6.084772 4.762087 4.408666 47 H 4.912167 6.911873 6.008902 4.910553 4.851442 48 H 3.563395 5.174640 4.577239 4.425584 4.754903 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774314 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321093 0.0729813 0.0655299 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5262069257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4837529262 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000081 0.000016 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3430 1988. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2800 2681. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000000570 0.000000844 0.000000979 2 9 0.000000136 0.000000200 0.000000994 3 9 -0.000001922 0.000000073 -0.000000219 4 8 -0.000002169 -0.000003022 0.000002366 5 7 0.000003436 0.000000864 -0.000000233 6 7 -0.000000631 -0.000001479 -0.000001230 7 7 0.000001236 -0.000001354 -0.000002201 8 7 -0.000000157 0.000000866 0.000001287 9 7 -0.000001255 -0.000002046 -0.000003735 10 6 0.000001012 -0.000002815 0.000002604 11 6 -0.000001709 -0.000001720 -0.000000185 12 6 0.000003371 0.000002058 0.000001689 13 6 0.000001255 -0.000000839 -0.000000633 14 6 0.000001062 0.000003033 0.000001260 15 6 -0.000001788 -0.000000119 -0.000000826 16 6 0.000000708 0.000000451 0.000000573 17 6 0.000001403 0.000000751 0.000002366 18 6 -0.000000622 0.000000005 -0.000001355 19 6 0.000002115 -0.000004393 0.000002234 20 6 -0.000001464 -0.000000020 -0.000000657 21 6 0.000000545 -0.000000456 0.000000163 22 6 -0.000002475 0.000000140 -0.000000707 23 6 0.000000073 -0.000001628 -0.000002808 24 6 -0.000000603 -0.000001027 -0.000003729 25 6 0.000000121 -0.000001599 -0.000000328 26 6 -0.000000584 0.000003505 -0.000000916 27 6 -0.000000856 0.000000134 0.000000606 28 6 0.000000738 -0.000000184 -0.000001548 29 6 -0.000001834 0.000001339 0.000000898 30 6 -0.000000335 0.000001534 0.000001366 31 6 0.000002036 0.000001726 0.000000177 32 1 0.000002246 -0.000002189 -0.000000113 33 1 0.000000989 0.000000715 0.000000448 34 1 0.000001042 0.000000215 -0.000000684 35 1 -0.000000462 0.000002931 0.000000914 36 1 0.000000163 0.000001351 0.000000469 37 1 0.000000701 -0.000000295 0.000000361 38 1 0.000000359 -0.000001401 0.000000201 39 1 -0.000000402 -0.000002326 -0.000001727 40 1 -0.000000268 -0.000001057 -0.000000852 41 1 -0.000001398 0.000000099 -0.000000819 42 1 -0.000000703 0.000001175 0.000000029 43 1 -0.000000023 0.000001811 0.000000989 44 1 0.000002070 0.000000721 0.000000859 45 1 0.000000084 -0.000000462 0.000000800 46 1 -0.000001449 0.000000899 0.000000143 47 1 -0.000001552 0.000001828 0.000000613 48 1 -0.000001669 0.000001165 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004393 RMS 0.000001472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004649 RMS 0.000000861 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= 3.83D-10 DEPred=-1.33D-11 R=-2.88D+01 Trust test=-2.88D+01 RLast= 2.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00130 0.00193 0.00356 0.00526 Eigenvalues --- 0.00633 0.00830 0.00928 0.01142 0.01618 Eigenvalues --- 0.01656 0.01780 0.01925 0.01969 0.02043 Eigenvalues --- 0.02076 0.02112 0.02154 0.02169 0.02188 Eigenvalues --- 0.02208 0.02213 0.02234 0.02239 0.02249 Eigenvalues --- 0.02292 0.02403 0.02525 0.02563 0.02643 Eigenvalues --- 0.02912 0.03146 0.03601 0.04114 0.04601 Eigenvalues --- 0.04821 0.04902 0.05178 0.05346 0.05524 Eigenvalues --- 0.05582 0.05929 0.06314 0.06561 0.07181 Eigenvalues --- 0.07362 0.08265 0.09145 0.09470 0.12021 Eigenvalues --- 0.12500 0.12918 0.13734 0.14393 0.14989 Eigenvalues --- 0.15435 0.15852 0.15914 0.15935 0.15975 Eigenvalues --- 0.15979 0.16023 0.16072 0.16241 0.17404 Eigenvalues --- 0.18157 0.19599 0.20011 0.20742 0.21807 Eigenvalues --- 0.21864 0.22204 0.22325 0.23097 0.23155 Eigenvalues --- 0.23672 0.24003 0.24524 0.24646 0.24928 Eigenvalues --- 0.25248 0.25305 0.25622 0.25938 0.27235 Eigenvalues --- 0.27747 0.28919 0.29452 0.30409 0.30526 Eigenvalues --- 0.31121 0.32997 0.33280 0.34116 0.34420 Eigenvalues --- 0.34477 0.34769 0.34899 0.35045 0.35256 Eigenvalues --- 0.35351 0.35515 0.35553 0.35572 0.35608 Eigenvalues --- 0.35790 0.35911 0.36186 0.36468 0.36642 Eigenvalues --- 0.37047 0.38729 0.39675 0.40753 0.42261 Eigenvalues --- 0.42826 0.43775 0.44304 0.45868 0.46209 Eigenvalues --- 0.46497 0.46796 0.47584 0.47695 0.48019 Eigenvalues --- 0.48577 0.49169 0.50175 0.51033 0.52345 Eigenvalues --- 0.53529 0.53953 0.55565 0.56475 0.60813 Eigenvalues --- 0.61763 0.69044 1.26790 Eigenvalue 1 is 2.87D-09 Eigenvector: D76 D74 D75 D73 D63 1 0.37114 0.35869 0.34697 0.33452 -0.20303 D65 D67 D64 D66 D68 1 -0.19632 -0.18375 -0.16494 -0.15822 -0.14566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 76 75 74 73 72 RFO step: Lambda=-3.40206508D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01211 0.63242 0.24693 0.13779 -0.02925 Iteration 1 RMS(Cart)= 0.00006323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27640 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84020 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55536 0.00000 -0.00001 0.00000 -0.00001 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73451 0.00000 -0.00001 0.00000 -0.00001 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00001 0.00000 0.00001 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00001 0.00000 0.00001 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 -0.00001 0.00000 -0.00001 2.95544 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90166 0.00000 0.00001 0.00000 0.00001 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00001 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64476 0.00000 0.00001 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64370 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86212 0.00000 0.00000 0.00000 0.00000 1.86212 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11151 0.00000 -0.00001 0.00000 -0.00001 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 -0.00001 0.00000 -0.00001 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85912 0.00000 0.00001 0.00000 0.00001 1.85913 A18 1.93074 0.00000 -0.00001 0.00000 -0.00001 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91419 0.00000 0.00001 0.00000 0.00001 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86904 0.00000 0.00001 0.00000 0.00001 1.86905 A24 1.91541 0.00000 -0.00001 0.00000 -0.00001 1.91540 A25 1.90786 0.00000 -0.00001 0.00000 -0.00001 1.90785 A26 1.92736 0.00000 0.00001 0.00000 0.00001 1.92736 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 -0.00001 0.00000 -0.00001 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 -0.00001 0.00000 -0.00001 2.14534 A41 2.15312 0.00000 0.00001 0.00000 0.00001 2.15313 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11024 0.00000 0.00000 0.00000 0.00000 2.11023 A44 2.24673 0.00000 0.00001 0.00000 0.00000 2.24674 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08171 0.00000 0.00000 0.00000 0.00000 2.08172 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07921 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09996 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07665 0.00000 0.00000 0.00000 0.00000 2.07665 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09203 0.00000 -0.00001 0.00000 0.00000 2.09203 A66 2.09889 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08148 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A80 2.08307 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08403 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05149 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14105 0.00000 0.00002 0.00000 0.00002 3.14107 A85 3.14240 0.00000 -0.00001 0.00000 -0.00001 3.14240 D1 0.00006 0.00000 0.00000 0.00000 0.00001 0.00007 D2 3.12796 0.00000 0.00001 0.00000 0.00000 3.12796 D3 0.00817 0.00000 -0.00001 0.00000 -0.00001 0.00816 D4 -3.11253 0.00000 0.00000 0.00000 0.00000 -3.11254 D5 1.25274 0.00000 -0.00007 -0.00001 -0.00008 1.25266 D6 -0.86159 0.00000 -0.00006 -0.00001 -0.00007 -0.86166 D7 -2.96200 0.00000 -0.00007 -0.00001 -0.00008 -2.96208 D8 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D9 3.08588 0.00000 -0.00001 0.00000 -0.00002 3.08586 D10 -0.00664 0.00000 0.00000 0.00000 0.00001 -0.00663 D11 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14157 D12 -3.08048 0.00000 0.00002 0.00001 0.00002 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3.13909 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10909 0.00000 -0.00001 0.00000 -0.00001 -3.10910 D102 0.02650 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00152 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13710 0.00000 0.00001 0.00000 0.00000 3.13711 D105 -0.02296 0.00000 -0.00001 0.00000 -0.00001 -0.02297 D106 3.10791 0.00000 0.00000 0.00000 0.00001 3.10792 D107 -3.13278 0.00000 -0.00002 0.00000 -0.00002 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13954 0.00000 0.00001 0.00000 0.00001 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 -0.00001 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14119 0.00000 0.00001 0.00000 0.00001 3.14119 D119 -3.14019 0.00000 -0.00001 0.00000 -0.00001 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13191 0.00000 0.00002 0.00000 0.00002 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00870 0.00000 0.00001 0.00000 0.00001 -0.00869 D124 -3.13975 0.00000 -0.00001 0.00000 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-5.313628D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992433 7.926223 6.674463 2 9 0 -2.012815 10.810217 2.836204 3 9 0 2.405668 9.478105 -0.005485 4 8 0 1.073154 8.394342 4.464416 5 7 0 1.118395 11.165192 5.087066 6 7 0 2.145392 10.901975 5.926426 7 7 0 2.710419 12.537543 4.470292 8 7 0 -0.510279 7.358264 6.485308 9 7 0 3.788295 4.284599 11.982200 10 6 0 3.071130 11.749442 5.517621 11 6 0 1.475802 12.135500 4.227538 12 6 0 -0.105446 10.395134 5.143035 13 6 0 -0.065147 9.168717 4.190193 14 6 0 -1.364596 8.317178 4.369814 15 6 0 -1.370812 7.101486 3.431833 16 6 0 -1.497901 7.857756 5.798251 17 6 0 -2.208681 7.236023 8.038969 18 6 0 -0.890102 7.008164 7.764552 19 6 0 2.997597 4.747274 11.271085 20 6 0 0.110570 6.431328 8.681484 21 6 0 -0.107808 6.401572 10.064132 22 6 0 0.833101 5.847198 10.916916 23 6 0 2.017938 5.319349 10.391292 24 6 0 2.251969 5.351902 9.012401 25 6 0 1.301726 5.905085 8.168328 26 6 0 0.058986 9.653604 2.748379 27 6 0 1.184417 9.329539 1.992909 28 6 0 1.307913 9.805459 0.697713 29 6 0 0.345555 10.605368 0.104154 30 6 0 -0.782877 10.935026 0.846558 31 6 0 -0.904611 10.458193 2.140371 32 1 0 4.038791 11.805439 5.995656 33 1 0 0.814040 12.512947 3.461319 34 1 0 0.913092 7.954404 5.318289 35 1 0 -2.220338 8.953376 4.133343 36 1 0 -2.757013 7.022316 8.944240 37 1 0 -1.011033 6.829440 10.485049 38 1 0 0.658652 5.829551 11.986526 39 1 0 3.171188 4.943583 8.608256 40 1 0 1.476998 5.926937 7.099251 41 1 0 1.959528 8.711323 2.425275 42 1 0 0.477155 10.960383 -0.910680 43 1 0 -1.567718 11.557598 0.433989 44 1 0 -0.945199 11.045647 4.896468 45 1 0 -0.213814 10.059726 6.174865 46 1 0 -0.489629 6.482510 3.612887 47 1 0 -2.265665 6.497516 3.598664 48 1 0 -1.362916 7.423555 2.388142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899929 0.000000 3 F 8.727516 5.419659 0.000000 4 O 4.651069 4.243905 4.788544 0.000000 5 N 5.468972 3.872578 5.517011 2.840308 0.000000 6 N 5.984304 5.181561 6.105957 3.094412 1.352232 7 N 7.658013 5.287990 5.430066 4.454973 2.190502 8 N 2.553320 5.243047 7.424746 2.768523 4.370396 9 N 9.349426 12.644596 13.137304 8.987716 10.100188 10 C 7.260998 5.823971 6.008870 4.044483 2.083243 11 C 6.608372 3.982792 5.083787 3.770212 1.344628 12 C 4.095789 3.021890 5.801198 2.419254 1.447035 13 C 4.035393 2.884652 4.878971 1.403775 2.488185 14 C 2.848527 2.997897 5.891169 2.440806 3.845892 15 C 3.718131 3.810725 5.632519 2.951386 5.044765 16 C 1.733800 4.213772 7.179605 2.945737 4.276672 17 C 1.718290 6.315219 9.541089 4.988945 5.934773 18 C 2.539867 6.324927 8.794099 4.082495 5.337029 19 C 8.192382 11.533028 12.243046 7.958350 9.108412 20 C 3.986411 7.605966 9.487557 4.750121 6.028683 21 C 4.704836 8.678026 10.824961 6.059919 6.997630 22 C 6.079100 9.900944 11.617026 6.941204 7.896176 23 C 6.761245 10.172313 11.204399 6.743593 7.944676 24 C 6.292602 9.280463 9.918238 5.597340 7.105462 25 C 4.975584 7.967311 8.988681 4.468513 6.098895 26 C 5.263947 2.374410 3.622359 2.357766 2.979380 27 C 6.429022 3.622961 2.346722 2.644867 3.598303 28 C 7.599082 4.075526 1.344141 4.029195 4.599045 29 C 7.841489 3.614964 2.350916 4.942664 5.073470 30 C 6.920948 2.342438 3.607688 4.794667 4.652926 31 C 5.597130 1.355072 4.064876 3.684050 3.643544 32 H 8.058983 6.898879 6.640577 4.772345 3.124766 33 H 6.771378 3.358745 4.874657 4.246911 2.133572 34 H 4.134384 4.783027 5.735156 0.973789 3.225643 35 H 2.847537 2.274532 6.229379 3.356966 4.116899 36 H 2.454457 7.225658 10.619875 6.051567 6.860030 37 H 4.432769 8.680724 11.346390 6.560546 7.243716 38 H 6.778235 10.755099 12.655921 7.958147 8.734013 39 H 7.115189 9.726657 9.764448 5.786267 7.437819 40 H 4.914611 7.361982 7.996905 3.632290 5.622882 41 H 6.572207 4.511510 2.587583 2.245937 3.716734 42 H 8.875729 4.501293 2.595320 5.985937 6.035403 43 H 7.359362 2.554863 4.506132 5.764091 5.387051 44 H 4.133187 2.332363 6.141225 3.360035 2.075822 45 H 3.538666 3.866044 6.737707 2.712089 2.044540 46 H 4.209702 4.653212 5.518056 2.611991 5.165894 47 H 3.468420 4.386874 6.610230 3.936393 5.954360 48 H 4.613085 3.477442 4.914554 3.344814 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463499 6.423248 0.000000 9 N 9.119276 11.211675 7.625024 0.000000 10 C 1.319968 1.359453 5.748509 9.900959 0.000000 11 C 2.203669 1.320927 5.644823 11.274709 2.087685 12 C 2.436567 3.601610 3.344871 9.963636 3.473486 13 C 3.302297 4.373924 2.956929 9.970907 4.272990 14 C 4.628632 5.867481 2.474810 10.038048 5.724821 15 C 5.747208 6.876450 3.182791 10.375935 6.759058 16 C 4.749450 6.432249 1.302665 8.885525 6.008329 17 C 6.071243 8.064683 2.305076 7.760393 7.389489 18 C 5.268272 7.374953 1.379602 6.862489 6.574175 19 C 8.195852 10.345122 6.482757 1.159722 9.063008 20 C 5.631831 7.859975 2.463302 5.387841 6.859831 21 C 6.515454 8.768328 3.726288 4.831167 7.705590 22 C 7.223425 9.478607 4.871052 3.508521 8.306482 23 C 7.149614 9.361629 5.079938 2.595354 8.136829 24 C 6.351213 8.513188 4.247553 3.509863 7.335737 25 C 5.541372 7.723301 2.868388 4.832661 6.656842 26 C 4.001437 4.279274 4.422361 11.313594 4.597201 27 C 4.343797 4.330981 5.190333 11.489888 4.673244 28 C 5.407694 4.864531 6.541470 12.805149 5.488125 29 C 6.101331 5.328137 7.210774 13.888577 6.167925 30 C 5.863524 5.282294 6.683041 13.752321 6.110277 31 C 4.881974 4.777099 5.351965 12.529894 5.373980 32 H 2.099048 2.151112 6.380530 9.615846 1.080750 33 H 3.231792 2.148229 6.121199 12.212998 3.147344 34 H 3.252163 4.995462 1.934761 8.132771 4.370260 35 H 5.106053 6.105093 3.316688 10.931867 6.142789 36 H 6.942084 8.962519 3.347689 7.717859 8.249527 37 H 6.879651 9.088946 4.065506 5.634822 8.096037 38 H 8.041436 10.281084 5.828102 3.490209 9.094608 39 H 6.614144 8.660443 4.887821 3.492646 7.475410 40 H 5.154927 7.220309 2.524856 5.646464 6.240543 41 H 4.134194 4.402942 4.941111 10.689953 4.475314 42 H 7.037928 6.035708 8.285585 14.891477 6.976702 43 H 6.662124 5.962759 7.441172 14.660988 6.884696 44 H 3.260860 3.971262 4.038608 10.877745 4.124568 45 H 2.517331 4.194792 2.735354 9.115597 3.752062 46 H 5.641583 6.902092 3.003027 9.652815 6.636836 47 H 6.653957 7.874203 3.486399 10.575023 7.729587 48 H 6.076765 6.861507 4.185453 11.332871 6.940295 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343310 1.553587 0.000000 14 C 4.761060 2.549752 1.563954 0.000000 15 C 5.837607 3.921413 2.559945 1.535497 0.000000 16 C 5.441428 2.967579 2.521359 1.506410 2.487575 17 C 7.218538 4.773888 4.810729 3.917151 4.684637 18 C 6.663148 4.354263 4.257297 3.669184 4.360303 19 C 10.320529 8.892705 8.892052 8.910696 9.277888 20 C 7.364718 5.317804 5.262686 4.931840 5.495675 21 C 8.333761 6.337644 6.493232 6.137941 6.787669 22 C 9.203455 7.409608 7.555669 7.334522 7.902970 23 C 9.205742 7.603720 7.590158 7.529058 7.943155 24 C 8.337539 6.779645 6.571970 6.589843 6.879559 25 C 7.374158 5.594021 5.324020 5.230314 5.568503 26 C 3.217932 2.512227 1.526222 2.538044 3.004120 27 C 3.598873 3.566866 2.532850 3.629328 3.682923 28 C 4.232841 4.701722 3.806330 4.779289 4.686411 29 C 4.541042 5.063391 4.350674 5.133837 5.128017 30 C 4.239551 4.382935 3.849011 4.427738 4.661046 31 C 3.582735 3.107835 2.563050 3.125052 3.626666 32 H 3.131149 4.459891 5.201375 6.633847 7.613420 33 H 1.080503 2.856353 3.533851 4.814177 5.835954 34 H 4.357516 2.650528 1.924606 2.493808 3.082598 35 H 4.878139 2.751529 2.166669 1.092228 2.154833 36 H 8.143013 5.732004 5.869765 4.953874 5.684580 37 H 8.572926 6.486245 6.781749 6.303528 7.067623 38 H 10.031681 8.262068 8.512151 8.264147 8.883655 39 H 8.590035 7.243169 6.917000 7.065329 7.216763 40 H 6.840540 5.127933 4.620602 4.608442 4.789525 41 H 3.899633 3.805990 2.724602 3.871225 3.833523 42 H 5.364651 6.107896 5.433513 6.185644 6.096186 43 H 4.897755 5.066032 4.698249 5.102185 5.374269 44 H 2.737972 1.090480 2.190019 2.810303 4.228795 45 H 3.309943 1.090374 2.180578 2.760251 4.196910 46 H 6.016395 4.218718 2.780140 2.168989 1.091969 47 H 6.795654 4.716254 3.511054 2.172042 1.092416 48 H 5.800355 4.242752 2.824390 2.173841 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735408 6.614059 5.702772 0.000000 20 C 3.596514 2.537575 1.474737 4.228120 0.000000 21 C 4.717051 3.035006 2.503598 3.719809 1.400103 22 C 5.972993 4.411785 3.775535 2.453633 2.420829 23 C 6.316697 5.203015 4.267148 1.435632 2.792488 24 C 5.538195 4.939118 3.764697 2.454219 2.420797 25 C 4.155491 3.756473 2.486751 3.720700 1.399683 26 C 3.866611 6.243184 5.749879 10.263724 6.751848 27 C 4.882786 7.242290 6.557764 10.505681 7.368161 28 C 6.138536 8.535951 7.911785 11.842148 8.749799 29 C 6.585624 8.990990 8.552685 12.886076 9.541929 30 C 5.873680 8.212571 7.955526 12.698466 9.081168 31 C 4.527069 6.846637 6.598055 11.454771 7.748058 32 H 6.802803 8.005348 7.101889 8.873102 7.178137 33 H 5.698870 7.611678 7.191978 11.227914 8.045562 34 H 2.460202 4.202813 3.182936 7.075778 3.778211 35 H 2.119956 4.266538 4.328863 9.791094 5.699074 36 H 3.490068 1.079748 2.208443 6.611018 2.939616 37 H 4.822919 2.753721 2.729041 4.585017 2.160864 38 H 6.859963 5.077693 4.648960 2.674667 3.403797 39 H 6.179719 5.875573 4.633401 2.675693 3.403840 40 H 3.777657 4.022562 2.686045 4.594348 2.150580 41 H 4.905034 7.145910 6.287211 9.748828 6.910656 42 H 7.650940 10.058866 9.630632 13.905062 10.613968 43 H 6.516825 8.770551 8.654113 13.589160 9.854769 44 H 3.358770 5.097542 4.952798 9.790347 6.060770 45 H 2.576701 3.927808 3.506637 8.031611 4.421949 46 H 2.771954 4.807611 4.203928 8.591845 5.104266 47 H 2.697758 4.501660 4.416736 9.467383 5.611233 48 H 3.440289 5.716846 5.413122 10.251011 6.539253 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788636 2.426043 1.398989 0.000000 25 C 2.413991 2.788852 2.407823 1.386158 0.000000 26 C 8.007732 9.045052 9.002076 7.908969 6.706090 27 C 8.682595 9.585823 9.343940 8.138460 7.062326 28 C 10.065809 10.969292 10.704896 9.479422 8.427517 29 C 10.820286 11.823439 11.686063 10.516187 9.382848 30 C 10.294251 11.397785 11.422887 10.347104 9.124374 31 C 8.937397 10.065221 10.150208 9.124857 7.869879 32 H 7.934013 8.366354 8.091652 7.344496 6.857566 33 H 9.044105 10.000924 10.060902 9.174024 8.127583 34 H 5.096719 5.982586 5.822332 4.712968 3.531779 35 H 6.793287 8.061556 8.386362 7.535075 6.162639 36 H 2.942409 4.261604 5.272021 5.280609 4.280608 37 H 1.084462 2.133574 3.385827 3.872853 3.401540 38 H 2.147154 1.083887 2.157020 3.407672 3.872710 39 H 3.872611 3.407797 2.156479 1.083983 2.147768 40 H 3.395203 3.872405 3.391064 2.142752 1.083570 41 H 8.243844 9.032165 8.658310 7.400099 6.425756 42 H 11.898379 12.890437 12.725166 11.535708 10.424219 43 H 11.020689 12.176385 12.284973 11.255658 10.000231 44 H 6.998100 8.150583 8.471349 7.718907 6.494545 45 H 5.340386 6.428722 6.725336 6.024559 4.850959 46 H 6.463041 7.449971 7.320356 6.160307 4.928937 47 H 6.816731 7.973837 8.116473 7.143529 5.827443 48 H 7.844779 8.946920 8.939142 7.825595 6.543441 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381067 1.390394 0.000000 31 C 1.394832 2.379001 2.720769 2.393899 1.384247 32 H 5.569026 5.504499 6.286956 7.056200 7.107694 33 H 3.042077 3.525265 3.900246 3.889588 3.446296 34 H 3.197064 3.608707 4.993197 5.876812 5.635318 35 H 2.757492 4.039222 4.997815 5.054429 4.098316 36 H 7.296727 8.317401 9.605973 10.030519 9.207550 37 H 8.305233 9.120687 10.489334 11.129283 10.478950 38 H 10.016304 10.601826 11.986104 12.810044 12.338670 39 H 8.136845 8.182095 9.470286 10.599989 10.572416 40 H 5.901601 6.143129 7.486736 8.491129 8.323711 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409950 3.868944 3.377691 2.162440 1.083413 44 H 2.749628 3.988853 4.923832 4.982586 4.054671 45 H 3.461237 4.469561 5.690298 6.120797 5.429626 46 H 3.332295 3.678632 4.771937 5.477837 5.250093 47 H 4.010969 4.743614 5.668197 5.992038 5.428098 48 H 2.669212 3.205915 3.957820 4.273103 3.878577 31 32 33 34 35 31 C 0.000000 32 H 6.412138 0.000000 33 H 2.986750 4.162025 0.000000 34 H 4.435332 5.005925 4.923257 0.000000 35 H 2.822686 7.125951 4.725422 3.495773 0.000000 36 H 7.844061 8.817901 8.541772 5.242707 5.211693 37 H 9.100155 8.391421 9.217696 5.627007 6.805710 38 H 10.991583 9.111922 10.833794 7.003222 8.928570 39 H 9.426378 7.393476 9.452110 4.998792 8.072908 40 H 7.127050 6.506727 7.553118 2.756889 5.623721 41 H 3.366901 5.161832 4.103398 3.168199 4.521877 42 H 3.386795 7.816447 4.651701 6.930080 6.061907 43 H 2.135448 7.901045 3.968651 6.556967 4.570898 44 H 2.818301 5.160005 2.703247 3.631386 2.566308 45 H 4.112557 4.600465 3.799751 2.536931 3.068870 46 H 4.259880 7.383614 6.171604 2.653770 3.061276 47 H 4.434642 8.582877 6.759353 3.896682 2.513798 48 H 3.079036 7.835400 5.638506 3.748036 2.474116 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.727045 2.458060 0.000000 39 H 6.291071 4.956791 4.302381 0.000000 40 H 4.746650 4.297491 4.956272 2.472723 0.000000 41 H 8.221643 8.793501 10.070473 7.341201 5.461840 42 H 11.094488 12.212372 13.881509 11.578853 9.512847 43 H 9.716356 11.121564 13.085426 11.533476 9.241231 44 H 5.987848 7.000926 8.947006 8.243615 6.076223 45 H 4.833545 5.444997 7.240924 6.599587 4.559965 46 H 5.818569 6.900640 8.477189 6.381503 4.041165 47 H 5.393702 7.007608 8.908088 7.554475 5.156278 48 H 6.714680 8.126296 9.937633 8.086913 5.700835 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471387 5.979409 4.534682 0.000000 45 H 4.538836 7.175902 6.085584 1.772361 0.000000 46 H 3.518011 6.438064 6.084750 4.762074 4.408660 47 H 4.912234 6.911904 6.008887 4.910542 4.851417 48 H 3.563475 5.174672 4.577222 4.425577 4.754903 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321110 0.0729819 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5294964629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4870423749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000098 -0.000019 0.000008 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3162 1762. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 2800 2681. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000087 0.000001726 0.000001006 2 9 0.000000416 0.000001734 0.000001196 3 9 -0.000001179 -0.000000082 -0.000000477 4 8 0.000000083 -0.000000168 -0.000000037 5 7 0.000000941 0.000000295 0.000000087 6 7 0.000001610 -0.000001396 -0.000000140 7 7 0.000001374 -0.000001020 0.000000406 8 7 -0.000000610 0.000000155 0.000000035 9 7 -0.000000435 -0.000002945 -0.000001915 10 6 0.000002019 -0.000001252 -0.000000366 11 6 0.000001698 -0.000000908 -0.000000019 12 6 0.000000894 0.000000116 0.000000183 13 6 -0.000000230 0.000000441 0.000000244 14 6 -0.000000284 0.000001243 0.000000609 15 6 -0.000001569 0.000001297 0.000000305 16 6 -0.000000267 0.000000378 0.000000594 17 6 0.000000210 0.000000817 0.000000580 18 6 0.000000314 0.000000196 0.000000174 19 6 0.000000797 -0.000002812 -0.000000999 20 6 -0.000000115 -0.000000452 -0.000000428 21 6 0.000000300 -0.000000566 -0.000000525 22 6 -0.000000294 -0.000001043 -0.000000624 23 6 -0.000000490 -0.000001745 -0.000001250 24 6 -0.000000746 -0.000001507 -0.000001878 25 6 -0.000000651 -0.000000826 -0.000000688 26 6 -0.000000133 0.000000630 0.000000527 27 6 -0.000000217 0.000000078 -0.000000466 28 6 -0.000001260 0.000000443 -0.000000027 29 6 -0.000000289 0.000000976 0.000000334 30 6 0.000000002 0.000001380 0.000000507 31 6 -0.000000437 0.000001434 0.000000672 32 1 0.000001899 -0.000002039 -0.000000520 33 1 0.000001520 0.000000191 0.000000721 34 1 -0.000000301 -0.000000341 -0.000000181 35 1 -0.000000264 0.000001532 0.000000923 36 1 0.000000203 0.000001026 0.000000866 37 1 0.000000714 -0.000000155 0.000000248 38 1 0.000000605 -0.000001304 -0.000000406 39 1 -0.000000746 -0.000002150 -0.000001607 40 1 -0.000000744 -0.000000926 -0.000000751 41 1 -0.000000907 -0.000000235 -0.000000463 42 1 -0.000000770 0.000001051 0.000000504 43 1 -0.000000035 0.000001910 0.000001154 44 1 0.000001017 0.000000788 0.000000879 45 1 0.000001081 0.000000151 0.000000392 46 1 -0.000001659 0.000000838 -0.000000036 47 1 -0.000001629 0.000001681 0.000000414 48 1 -0.000001521 0.000001365 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002945 RMS 0.000000980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000159 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= -3.79D-10 DEPred=-5.31D-10 R= 7.13D-01 Trust test= 7.13D-01 RLast= 2.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00180 0.00301 0.00496 0.00821 Eigenvalues --- 0.00959 0.01020 0.01410 0.01491 0.01557 Eigenvalues --- 0.01808 0.01855 0.01938 0.02053 0.02098 Eigenvalues --- 0.02126 0.02129 0.02176 0.02186 0.02207 Eigenvalues --- 0.02226 0.02229 0.02252 0.02278 0.02291 Eigenvalues --- 0.02381 0.02436 0.02508 0.02587 0.02762 Eigenvalues --- 0.03275 0.03422 0.04253 0.04512 0.04886 Eigenvalues --- 0.05125 0.05298 0.05548 0.05623 0.05710 Eigenvalues --- 0.05947 0.06292 0.06793 0.06920 0.07553 Eigenvalues --- 0.08555 0.08987 0.09320 0.09578 0.11588 Eigenvalues --- 0.12486 0.13210 0.14121 0.14574 0.15238 Eigenvalues --- 0.15740 0.15849 0.15903 0.15976 0.16003 Eigenvalues --- 0.16019 0.16048 0.16148 0.16729 0.17899 Eigenvalues --- 0.18914 0.19935 0.20235 0.21094 0.21794 Eigenvalues --- 0.21866 0.22140 0.22367 0.23021 0.23378 Eigenvalues --- 0.23534 0.24222 0.24647 0.24905 0.25147 Eigenvalues --- 0.25245 0.25380 0.25501 0.26798 0.27823 Eigenvalues --- 0.28094 0.29679 0.30079 0.30736 0.31454 Eigenvalues --- 0.32302 0.33786 0.33934 0.34193 0.34476 Eigenvalues --- 0.34589 0.34861 0.34909 0.35046 0.35292 Eigenvalues --- 0.35505 0.35551 0.35617 0.35636 0.35794 Eigenvalues --- 0.35992 0.36181 0.36405 0.36621 0.37218 Eigenvalues --- 0.38150 0.38712 0.39686 0.41534 0.42596 Eigenvalues --- 0.42965 0.43849 0.45564 0.45828 0.46086 Eigenvalues --- 0.46428 0.47253 0.47696 0.48169 0.48349 Eigenvalues --- 0.49134 0.49913 0.51227 0.51968 0.52257 Eigenvalues --- 0.53492 0.54113 0.55291 0.56452 0.61496 Eigenvalues --- 0.63393 0.67772 1.27160 Eigenvalue 1 is 3.62D-08 Eigenvector: D76 D74 D93 D75 D89 1 -0.25413 -0.22909 0.17152 -0.16792 -0.16651 D35 D33 D38 D36 D11 1 0.16470 0.15975 0.15093 0.14598 -0.14500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 77 76 75 74 73 RFO step: Lambda=-1.31563917D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.42496 0.04179 0.12155 0.39565 0.01605 Iteration 1 RMS(Cart)= 0.00003214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00000 -0.00001 -0.00001 2.95544 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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-0.00002 -0.00002 -3.13978 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.580945D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992422 7.926254 6.674471 2 9 0 -2.012823 10.810214 2.836204 3 9 0 2.405663 9.478119 -0.005485 4 8 0 1.073159 8.394346 4.464416 5 7 0 1.118382 11.165211 5.087061 6 7 0 2.145390 10.901999 5.926408 7 7 0 2.710390 12.537577 4.470274 8 7 0 -0.510272 7.358265 6.485308 9 7 0 3.788280 4.284582 11.982208 10 6 0 3.071118 11.749477 5.517597 11 6 0 1.475776 12.135521 4.227531 12 6 0 -0.105445 10.395134 5.143043 13 6 0 -0.065142 9.168720 4.190198 14 6 0 -1.364582 8.317171 4.369814 15 6 0 -1.370773 7.101474 3.431841 16 6 0 -1.497892 7.857759 5.798253 17 6 0 -2.208669 7.236054 8.038976 18 6 0 -0.890093 7.008176 7.764555 19 6 0 2.997580 4.747244 11.271089 20 6 0 0.110573 6.431327 8.681486 21 6 0 -0.107798 6.401594 10.064134 22 6 0 0.833098 5.847201 10.916918 23 6 0 2.017915 5.319310 10.391293 24 6 0 2.251933 5.351831 9.012398 25 6 0 1.301704 5.905035 8.168326 26 6 0 0.058990 9.653619 2.748385 27 6 0 1.184426 9.329563 1.992915 28 6 0 1.307913 9.805477 0.697718 29 6 0 0.345547 10.605369 0.104152 30 6 0 -0.782886 10.935023 0.846555 31 6 0 -0.904612 10.458203 2.140376 32 1 0 4.038784 11.805481 5.995621 33 1 0 0.814012 12.512953 3.461308 34 1 0 0.913107 7.954403 5.318286 35 1 0 -2.220332 8.953354 4.133332 36 1 0 -2.756990 7.022355 8.944257 37 1 0 -1.011005 6.829503 10.485049 38 1 0 0.658661 5.829578 11.986530 39 1 0 3.171136 4.943476 8.608254 40 1 0 1.476964 5.926867 7.099247 41 1 0 1.959540 8.711354 2.425282 42 1 0 0.477138 10.960366 -0.910688 43 1 0 -1.567742 11.557574 0.433981 44 1 0 -0.945216 11.045632 4.896493 45 1 0 -0.213787 10.059724 6.174874 46 1 0 -0.489589 6.482506 3.612919 47 1 0 -2.265625 6.497496 3.598649 48 1 0 -1.362847 7.423537 2.388147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899911 0.000000 3 F 8.727509 5.419658 0.000000 4 O 4.651065 4.243911 4.788542 0.000000 5 N 5.468951 3.872574 5.517010 2.840321 0.000000 6 N 5.984294 5.181557 6.105942 3.094418 1.352231 7 N 7.657992 5.287978 5.430060 4.454988 2.190502 8 N 2.553324 5.243050 7.424746 2.768524 4.370406 9 N 9.349427 12.644606 13.137322 8.987727 10.100221 10 C 7.260985 5.823962 6.008854 4.044494 2.083243 11 C 6.608346 3.982783 5.083788 3.770226 1.344628 12 C 4.095764 3.021901 5.801199 2.419255 1.447033 13 C 4.035381 2.884660 4.878971 1.403774 2.488186 14 C 2.848529 2.997906 5.891162 2.440797 3.845893 15 C 3.718153 3.810743 5.632505 2.951361 5.044760 16 C 1.733802 4.213773 7.179602 2.945735 4.276672 17 C 1.718290 6.315204 9.541082 4.988939 5.934757 18 C 2.539870 6.324924 8.794097 4.082493 5.337030 19 C 8.192382 11.533040 12.243065 7.958363 9.108451 20 C 3.986414 7.605970 9.487563 4.750126 6.028700 21 C 4.704834 8.678019 10.824957 6.059914 6.997629 22 C 6.079098 9.900944 11.617030 6.941207 7.896192 23 C 6.761243 10.172327 11.204420 6.743611 7.944721 24 C 6.292601 9.280488 9.918270 5.597370 7.105532 25 C 4.975586 7.967333 8.988706 4.468540 6.098955 26 C 5.263939 2.374412 3.622357 2.357768 2.979367 27 C 6.429020 3.622964 2.346719 2.644868 3.598292 28 C 7.599075 4.075526 1.344139 4.029195 4.599036 29 C 7.841478 3.614966 2.350913 4.942665 5.073468 30 C 6.920935 2.342440 3.607684 4.794670 4.652923 31 C 5.597118 1.355072 4.064875 3.684053 3.643532 32 H 8.058976 6.898871 6.640555 4.772354 3.124767 33 H 6.771349 3.358731 4.874651 4.246917 2.133570 34 H 4.134391 4.783038 5.735152 0.973787 3.225661 35 H 2.847533 2.274539 6.229367 3.356961 4.116907 36 H 2.454464 7.225647 10.619870 6.051561 6.860010 37 H 4.432763 8.680698 11.346369 6.560526 7.243682 38 H 6.778233 10.755093 12.655919 7.958144 8.734014 39 H 7.115190 9.726696 9.764499 5.786312 7.437915 40 H 4.914610 7.362012 7.996942 3.632333 5.622964 41 H 6.572208 4.511512 2.587582 2.245936 3.716723 42 H 8.875715 4.501295 2.595314 5.985937 6.035408 43 H 7.359341 2.554862 4.506130 5.764093 5.387055 44 H 4.133131 2.332380 6.141244 3.360037 2.075826 45 H 3.538658 3.866068 6.737701 2.712081 2.044533 46 H 4.209713 4.653234 5.518063 2.611965 5.165887 47 H 3.468467 4.386886 6.610206 3.936378 5.954363 48 H 4.613113 3.477471 4.914514 3.344771 5.238393 6 7 8 9 10 6 N 0.000000 7 N 2.261563 0.000000 8 N 4.463515 6.423262 0.000000 9 N 9.119320 11.211731 7.625023 0.000000 10 C 1.319968 1.359453 5.748526 9.901019 0.000000 11 C 2.203666 1.320925 5.644831 11.274747 2.087681 12 C 2.436562 3.601611 3.344867 9.963640 3.473483 13 C 3.302293 4.373924 2.956927 9.970912 4.272987 14 C 4.628632 5.867479 2.474805 10.038043 5.724820 15 C 5.747196 6.876441 3.182777 10.375909 6.759046 16 C 4.749456 6.432252 1.302663 8.885522 6.008335 17 C 6.071238 8.064671 2.305075 7.760391 7.389485 18 C 5.268283 7.374960 1.379601 6.862488 6.574188 19 C 8.195904 10.345184 6.482758 1.159721 9.063075 20 C 5.631860 7.860002 2.463303 5.387839 6.859864 21 C 6.515464 8.768337 3.726285 4.831167 7.705605 22 C 7.223453 9.478637 4.871049 3.508521 8.306519 23 C 7.149676 9.361696 5.079939 2.595355 8.136903 24 C 6.351303 8.513284 4.247556 3.509865 7.335841 25 C 5.541449 7.723380 2.868394 4.832662 6.656928 26 C 4.001419 4.279256 4.422364 11.313604 4.597180 27 C 4.343774 4.330961 5.190338 11.489902 4.673218 28 C 5.407674 4.864513 6.541471 12.805163 5.488101 29 C 6.101319 5.328126 7.210774 13.888591 6.167909 30 C 5.863514 5.282280 6.683042 13.752334 6.110262 31 C 4.881958 4.777076 5.351968 12.529904 5.373959 32 H 2.099049 2.151111 6.380551 9.615919 1.080750 33 H 3.231789 2.148224 6.121202 12.213029 3.147339 34 H 3.252177 4.995481 1.934768 8.132777 4.370277 35 H 5.106062 6.105096 3.316686 10.931866 6.142795 36 H 6.942074 8.962502 3.347687 7.717844 8.249517 37 H 6.879626 9.088916 4.065495 5.634825 8.096014 38 H 8.041449 10.281097 5.828099 3.490208 9.094628 39 H 6.614261 8.660574 4.887829 3.492645 7.475548 40 H 5.155025 7.220410 2.524862 5.646467 6.240651 41 H 4.134169 4.402925 4.941116 10.689968 4.475288 42 H 7.037923 6.035707 8.285582 14.891491 6.976695 43 H 6.662123 5.962757 7.441169 14.661000 6.884693 44 H 3.260860 3.971274 4.038587 10.877736 4.124573 45 H 2.517316 4.194786 2.735352 9.115587 3.752050 46 H 5.641566 6.902087 3.002999 9.652773 6.636822 47 H 6.653959 7.874200 3.486401 10.575009 7.729585 48 H 6.076736 6.861480 4.185436 11.332835 6.940263 11 12 13 14 15 11 C 0.000000 12 C 2.523364 0.000000 13 C 3.343312 1.553586 0.000000 14 C 4.761059 2.549753 1.563951 0.000000 15 C 5.837602 3.921411 2.559938 1.535497 0.000000 16 C 5.441427 2.967572 2.521356 1.506409 2.487576 17 C 7.218519 4.773863 4.810717 3.917147 4.684642 18 C 6.663148 4.354250 4.257291 3.669179 4.360295 19 C 10.320573 8.892715 8.892060 8.910692 9.277861 20 C 7.364735 5.317802 5.262686 4.931836 5.495658 21 C 8.333760 6.337626 6.493222 6.137933 6.787654 22 C 9.203472 7.409601 7.555666 7.334515 7.902950 23 C 9.205792 7.603735 7.590169 7.529055 7.943128 24 C 8.337614 6.779679 6.571993 6.589841 6.879525 25 C 7.374220 5.594050 5.324041 5.230313 5.568473 26 C 3.217918 2.512224 1.526224 2.538047 3.004126 27 C 3.598860 3.566863 2.532852 3.629329 3.682924 28 C 4.232832 4.701722 3.806331 4.779287 4.686408 29 C 4.541040 5.063399 4.350678 5.133835 5.128016 30 C 4.239546 4.382945 3.849017 4.427739 4.661053 31 C 3.582717 3.107838 2.563054 3.125058 3.626681 32 H 3.131146 4.459888 5.201372 6.633847 7.613406 33 H 1.080502 2.856359 3.533848 4.814171 5.835945 34 H 4.357533 2.650533 1.924609 2.493806 3.082575 35 H 4.878143 2.751544 2.166670 1.092227 2.154832 36 H 8.142990 5.731978 5.869754 4.953875 5.684593 37 H 8.572889 6.486200 6.781721 6.303512 7.067613 38 H 10.031683 8.262051 8.512142 8.264139 8.883639 39 H 8.590139 7.243221 6.917037 7.065333 7.216727 40 H 6.840624 5.127979 4.620635 4.608442 4.789485 41 H 3.899622 3.805982 2.724601 3.871224 3.833517 42 H 5.364659 6.107909 5.433517 6.185638 6.096177 43 H 4.897760 5.066048 4.698254 5.102182 5.374270 44 H 2.737987 1.090482 2.190019 2.810295 4.228793 45 H 3.309940 1.090374 2.180579 2.760265 4.196915 46 H 6.016394 4.218709 2.780135 2.168986 1.091968 47 H 6.795653 4.716261 3.511053 2.172048 1.092417 48 H 5.800338 4.242747 2.824374 2.173842 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431575 0.000000 18 C 2.226556 1.365971 0.000000 19 C 7.735405 6.614058 5.702771 0.000000 20 C 3.596512 2.537575 1.474737 4.228119 0.000000 21 C 4.717045 3.035004 2.503595 3.719810 1.400101 22 C 5.972988 4.411781 3.775532 2.453635 2.420826 23 C 6.316695 5.203010 4.267146 1.435634 2.792485 24 C 5.538194 4.939111 3.764694 2.454221 2.420793 25 C 4.155492 3.756469 2.486750 3.720701 1.399683 26 C 3.866612 6.243176 5.749877 10.263737 6.751853 27 C 4.882790 7.242287 6.557766 10.505697 7.368169 28 C 6.138535 8.535945 7.911784 11.842165 8.749804 29 C 6.585622 8.990980 8.552683 12.886092 9.541934 30 C 5.873679 8.212560 7.955523 12.698481 9.081172 31 C 4.527070 6.846626 6.598052 11.454784 7.748062 32 H 6.802812 8.005350 7.101908 8.873182 7.178178 33 H 5.698864 7.611656 7.191973 11.227950 8.045574 34 H 2.460208 4.202816 3.182940 7.075786 3.778219 35 H 2.119955 4.266533 4.328860 9.791094 5.699074 36 H 3.490067 1.079749 2.208439 6.611002 2.939606 37 H 4.822906 2.753717 2.729035 4.585021 2.160861 38 H 6.859957 5.077691 4.648957 2.674667 3.403795 39 H 6.179723 5.875567 4.633400 2.675690 3.403838 40 H 3.777657 4.022555 2.686043 4.594350 2.150578 41 H 4.905038 7.145910 6.287214 9.748845 6.910665 42 H 7.650935 10.058854 9.630627 13.905078 10.613971 43 H 6.516819 8.770534 8.654106 13.589174 9.854770 44 H 3.358744 5.097489 4.952764 9.790342 6.060749 45 H 2.576707 3.927791 3.506625 8.031608 4.421943 46 H 2.771946 4.807603 4.203905 8.591801 5.104233 47 H 2.697775 4.501690 4.416748 9.467367 5.611233 48 H 3.440292 5.716855 5.413112 10.250977 6.539233 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407701 1.399550 0.000000 24 C 2.788634 2.426042 1.398990 0.000000 25 C 2.413991 2.788852 2.407824 1.386156 0.000000 26 C 8.007725 9.045053 9.002092 7.908997 6.706115 27 C 8.682592 9.585828 9.343960 8.138492 7.062354 28 C 10.065804 10.969295 10.704915 9.479454 8.427542 29 C 10.820281 11.823441 11.686081 10.516216 9.382871 30 C 10.294245 11.397787 11.422904 10.347132 9.124397 31 C 8.937390 10.065221 10.150223 9.124884 7.869902 32 H 7.934036 8.366402 8.091740 7.344615 6.857661 33 H 9.044100 10.000936 10.060943 9.174087 8.127634 34 H 5.096718 5.982589 5.822346 4.712992 3.531804 35 H 6.793282 8.061554 8.386363 7.535078 6.162642 36 H 2.942395 4.261586 5.272001 5.280588 4.280593 37 H 1.084463 2.133576 3.385828 3.872852 3.401540 38 H 2.147154 1.083887 2.157018 3.407671 3.872710 39 H 3.872609 3.407795 2.156478 1.083983 2.147768 40 H 3.395201 3.872405 3.391065 2.142753 1.083569 41 H 8.243842 9.032171 8.658331 7.400134 6.425786 42 H 11.898373 12.890439 12.725183 11.535736 10.424240 43 H 11.020681 12.176385 12.284988 11.255683 10.000250 44 H 6.998062 8.150558 8.471348 7.718925 6.494558 45 H 5.340364 6.428709 6.725340 6.024581 4.850980 46 H 6.463009 7.449934 7.320311 6.160255 4.928888 47 H 6.816738 7.973834 8.116456 7.143498 5.827417 48 H 7.844762 8.946895 8.939109 7.825554 6.543405 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385381 0.000000 29 C 2.824874 2.428750 1.385026 0.000000 30 C 2.442890 2.786029 2.381065 1.390394 0.000000 31 C 1.394834 2.379003 2.720769 2.393901 1.384249 32 H 5.569004 5.504469 6.286927 7.056180 7.107677 33 H 3.042057 3.525245 3.900230 3.889580 3.446284 34 H 3.197067 3.608708 4.993195 5.876814 5.635323 35 H 2.757491 4.039219 4.997807 5.054422 4.098313 36 H 7.296720 8.317399 9.605968 10.030513 9.207543 37 H 8.305208 9.120666 10.489312 11.129259 10.478926 38 H 10.016298 10.601824 11.986100 12.810040 12.338666 39 H 8.136889 8.182144 9.470335 10.600035 10.572460 40 H 5.901637 6.143170 7.486773 8.491162 8.323743 41 H 2.145775 1.081631 2.146206 3.402927 3.867555 42 H 3.907845 3.404510 2.147306 1.083162 2.162454 43 H 3.409951 3.868945 3.377690 2.162442 1.083414 44 H 2.749636 3.988864 4.923849 4.982613 4.054699 45 H 3.461236 4.469554 5.690295 6.120805 5.429641 46 H 3.332313 3.678651 4.771954 5.477855 5.250114 47 H 4.010972 4.743610 5.668185 5.992024 5.428092 48 H 2.669205 3.205892 3.957796 4.273090 3.878582 31 32 33 34 35 31 C 0.000000 32 H 6.412117 0.000000 33 H 2.986725 4.162020 0.000000 34 H 4.435339 5.005941 4.923267 0.000000 35 H 2.822687 7.125958 4.725421 3.495777 0.000000 36 H 7.844053 8.817896 8.541748 5.242709 5.211695 37 H 9.100129 8.391405 9.217658 5.626993 6.805698 38 H 10.991576 9.111950 10.833792 7.003221 8.928566 39 H 9.426420 7.393631 9.452199 4.998827 8.072916 40 H 7.127083 6.506844 7.553187 2.756929 5.623723 41 H 3.366901 5.161802 4.103381 3.168196 4.521872 42 H 3.386797 7.816434 4.651705 6.930080 6.061896 43 H 2.135448 7.901040 3.968653 6.556972 4.570890 44 H 2.818316 5.160011 2.703271 3.631387 2.566313 45 H 4.112566 4.600452 3.799756 2.536929 3.068904 46 H 4.259905 7.383596 6.171600 2.653736 3.061273 47 H 4.434650 8.582875 6.759345 3.896674 2.513797 48 H 3.079053 7.835363 5.638488 3.748000 2.474124 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.727030 2.458065 0.000000 39 H 6.291051 4.956790 4.302378 0.000000 40 H 4.746633 4.297488 4.956271 2.472728 0.000000 41 H 8.221643 8.793483 10.070471 7.341254 5.461885 42 H 11.094479 12.212347 13.881505 11.578897 9.512876 43 H 9.716343 11.121536 13.085419 11.533516 9.241258 44 H 5.987794 7.000859 8.946970 8.243654 6.076252 45 H 4.833526 5.444951 7.240901 6.599624 4.560001 46 H 5.818567 6.900613 8.477155 6.381450 4.041107 47 H 5.393742 7.007625 8.908093 7.554436 5.156236 48 H 6.714698 8.126284 9.937613 8.086868 5.700790 41 42 43 44 45 41 H 0.000000 42 H 4.287688 0.000000 43 H 4.950552 2.519192 0.000000 44 H 4.471392 5.979441 4.534715 0.000000 45 H 4.538821 7.175913 6.085606 1.772360 0.000000 46 H 3.518022 6.438075 6.084765 4.762067 4.408647 47 H 4.912227 6.911880 6.008872 4.910542 4.851437 48 H 3.563440 5.174652 4.577227 4.425584 4.754905 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774312 1.771404 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321119 0.0729816 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5295039051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4870497781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000019 0.000016 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3050 2948. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2443 97. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000001585 0.000000922 0.000000980 2 9 0.000001177 0.000001771 0.000001230 3 9 0.000000294 -0.000000036 -0.000000918 4 8 0.000002474 0.000000643 -0.000001328 5 7 0.000002236 -0.000000109 -0.000000283 6 7 0.000002929 -0.000000486 0.000000640 7 7 0.000002788 -0.000001337 0.000000859 8 7 -0.000000013 -0.000000998 0.000000721 9 7 0.000000474 -0.000003404 -0.000001346 10 6 0.000002913 -0.000001897 0.000000932 11 6 -0.000000697 -0.000000648 -0.000002282 12 6 -0.000000913 0.000000222 0.000001051 13 6 0.000000421 0.000001631 -0.000000666 14 6 -0.000002100 0.000000984 0.000000131 15 6 -0.000001652 0.000001008 -0.000000667 16 6 -0.000001262 0.000001809 -0.000001111 17 6 0.000001083 -0.000000046 0.000002695 18 6 -0.000000737 0.000000781 0.000000692 19 6 -0.000001371 -0.000002671 -0.000002086 20 6 -0.000001519 -0.000000910 -0.000002155 21 6 -0.000001051 0.000000503 0.000000328 22 6 0.000000485 -0.000000752 0.000000921 23 6 0.000000801 -0.000001707 -0.000001834 24 6 0.000001439 -0.000002001 -0.000000855 25 6 -0.000001752 -0.000000449 -0.000000802 26 6 -0.000000699 0.000000886 0.000000195 27 6 -0.000001934 0.000000418 0.000001095 28 6 -0.000001077 -0.000000493 -0.000000664 29 6 -0.000001329 0.000001466 0.000000412 30 6 -0.000001289 0.000001369 0.000002482 31 6 0.000000073 -0.000000363 -0.000000542 32 1 0.000001317 -0.000002148 -0.000000605 33 1 0.000000624 0.000000836 0.000000781 34 1 -0.000001222 -0.000000451 0.000000813 35 1 -0.000000439 0.000002135 0.000000728 36 1 -0.000000103 0.000001438 -0.000000457 37 1 0.000001377 -0.000000894 0.000000255 38 1 0.000000321 -0.000001296 -0.000000288 39 1 -0.000000911 -0.000001890 -0.000001780 40 1 -0.000000395 -0.000001061 -0.000001102 41 1 -0.000000330 -0.000000768 -0.000000312 42 1 -0.000000709 0.000001469 0.000000220 43 1 0.000000654 0.000002060 0.000001178 44 1 0.000001996 0.000000642 0.000000729 45 1 0.000000573 -0.000000266 0.000000262 46 1 -0.000001317 0.000000259 0.000000107 47 1 -0.000001312 0.000002400 0.000000766 48 1 -0.000001901 0.000001430 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003404 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001979 RMS 0.000000582 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= 2.26D-10 DEPred=-2.58D-11 R=-8.76D+00 Trust test=-8.76D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00227 0.00288 0.00378 0.00830 Eigenvalues --- 0.00907 0.00958 0.01315 0.01407 0.01670 Eigenvalues --- 0.01819 0.01888 0.02010 0.02028 0.02073 Eigenvalues --- 0.02105 0.02159 0.02166 0.02175 0.02204 Eigenvalues --- 0.02210 0.02220 0.02244 0.02247 0.02290 Eigenvalues --- 0.02342 0.02379 0.02513 0.02557 0.02778 Eigenvalues --- 0.03352 0.03412 0.04231 0.04420 0.04819 Eigenvalues --- 0.05166 0.05328 0.05385 0.05531 0.05619 Eigenvalues --- 0.05857 0.06073 0.06649 0.07124 0.07400 Eigenvalues --- 0.08065 0.08544 0.09082 0.09424 0.11998 Eigenvalues --- 0.12284 0.13359 0.14384 0.14573 0.15379 Eigenvalues --- 0.15741 0.15822 0.15952 0.15976 0.15999 Eigenvalues --- 0.16020 0.16048 0.16112 0.16849 0.17836 Eigenvalues --- 0.19017 0.19766 0.20311 0.20886 0.21672 Eigenvalues --- 0.21966 0.22200 0.22763 0.23195 0.23393 Eigenvalues --- 0.23924 0.24336 0.24502 0.24939 0.25045 Eigenvalues --- 0.25426 0.25594 0.25679 0.26881 0.27927 Eigenvalues --- 0.29024 0.29340 0.30039 0.30395 0.31216 Eigenvalues --- 0.32580 0.33605 0.34171 0.34409 0.34504 Eigenvalues --- 0.34605 0.34887 0.34915 0.35309 0.35460 Eigenvalues --- 0.35512 0.35552 0.35597 0.35637 0.35796 Eigenvalues --- 0.35860 0.36180 0.36311 0.36613 0.36975 Eigenvalues --- 0.37427 0.38872 0.39013 0.41475 0.42486 Eigenvalues --- 0.43188 0.44163 0.44603 0.45875 0.46076 Eigenvalues --- 0.46910 0.47189 0.47720 0.47958 0.48023 Eigenvalues --- 0.48834 0.49694 0.50170 0.50654 0.51651 Eigenvalues --- 0.53214 0.53618 0.55333 0.56858 0.61100 Eigenvalues --- 0.62210 0.67522 1.27503 Eigenvalue 1 is 1.77D-08 Eigenvector: D19 D18 D16 D17 D15 1 0.33762 0.32777 0.29284 0.28608 0.28299 D76 D75 D74 D73 D14 1 -0.27489 -0.26960 -0.25867 -0.25338 0.24130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 78 77 76 75 74 RFO step: Lambda=-1.64124684D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04250 0.27723 0.05836 0.67816 -0.05626 Iteration 1 RMS(Cart)= 0.00002991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00001 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00001 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00001 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00001 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00001 0.00000 0.00001 2.95545 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71296 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61945 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00000 0.00001 1.56308 A2 1.86213 0.00000 -0.00001 0.00000 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0.00001 3.13909 D87 -3.11557 0.00000 -0.00001 0.00000 -0.00001 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13850 0.00000 0.00003 0.00000 0.00002 3.13853 D90 0.00080 0.00000 0.00001 0.00000 0.00001 0.00081 D91 0.00667 0.00000 0.00002 0.00000 0.00002 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14108 0.00000 -0.00003 0.00000 -0.00002 3.14106 D94 0.00239 0.00000 -0.00002 0.00000 -0.00002 0.00237 D95 -0.00440 0.00000 -0.00001 0.00000 -0.00001 -0.00441 D96 3.14009 0.00000 -0.00001 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10911 0.00000 0.00002 0.00000 0.00001 -3.10910 D102 0.02648 0.00000 0.00001 0.00000 0.00001 0.02649 D103 0.00151 0.00000 0.00001 0.00000 0.00001 0.00151 D104 3.13710 0.00000 0.00000 0.00000 0.00001 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10794 0.00000 -0.00002 0.00001 -0.00002 3.10792 D107 -3.13280 0.00000 0.00001 0.00000 0.00000 -3.13280 D108 -0.00190 0.00000 -0.00002 0.00000 -0.00001 -0.00191 D109 3.13956 0.00000 -0.00001 0.00000 -0.00001 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00401 0.00000 -0.00001 0.00000 -0.00001 0.00400 D112 -3.13568 0.00000 0.00001 0.00000 0.00000 -3.13568 D113 -3.14064 0.00000 0.00001 0.00000 0.00001 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00095 0.00000 -0.00001 0.00000 -0.00001 -0.00096 D116 3.13986 0.00000 -0.00002 0.00000 -0.00001 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14121 0.00000 -0.00001 0.00000 -0.00001 3.14120 D119 -3.14021 0.00000 0.00001 0.00000 0.00001 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13194 0.00000 -0.00001 0.00000 -0.00001 3.13193 D122 0.00085 0.00000 0.00001 0.00000 0.00001 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13978 0.00000 0.00002 0.00000 0.00002 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.774653D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992435 7.926211 6.674468 2 9 0 -2.012812 10.810203 2.836187 3 9 0 2.405694 9.478099 -0.005468 4 8 0 1.073160 8.394346 4.464427 5 7 0 1.118390 11.165211 5.087056 6 7 0 2.145411 10.901975 5.926382 7 7 0 2.710384 12.537602 4.470295 8 7 0 -0.510279 7.358265 6.485317 9 7 0 3.788300 4.284582 11.982192 10 6 0 3.071131 11.749467 5.517586 11 6 0 1.475764 12.135552 4.227555 12 6 0 -0.105447 10.395144 5.143031 13 6 0 -0.065143 9.168720 4.190198 14 6 0 -1.364594 8.317183 4.369823 15 6 0 -1.370819 7.101495 3.431839 16 6 0 -1.497901 7.857756 5.798259 17 6 0 -2.208684 7.236006 8.038972 18 6 0 -0.890103 7.008156 7.764558 19 6 0 2.997598 4.747255 11.271082 20 6 0 0.110569 6.431319 8.681488 21 6 0 -0.107795 6.401588 10.064138 22 6 0 0.833113 5.847210 10.916921 23 6 0 2.017934 5.319332 10.391290 24 6 0 2.251952 5.351858 9.012395 25 6 0 1.301709 5.905046 8.168326 26 6 0 0.058996 9.653603 2.748383 27 6 0 1.184435 9.329541 1.992921 28 6 0 1.307933 9.805454 0.697723 29 6 0 0.345574 10.605353 0.104152 30 6 0 -0.782864 10.935008 0.846547 31 6 0 -0.904602 10.458183 2.140364 32 1 0 4.038802 11.805459 5.995599 33 1 0 0.813980 12.513021 3.461367 34 1 0 0.913091 7.954410 5.318300 35 1 0 -2.220336 8.953383 4.133356 36 1 0 -2.757015 7.022291 8.944244 37 1 0 -1.011008 6.829479 10.485058 38 1 0 0.658675 5.829583 11.986533 39 1 0 3.171158 4.943515 8.608246 40 1 0 1.476969 5.926878 7.099246 41 1 0 1.959546 8.711330 2.425292 42 1 0 0.477176 10.960361 -0.910684 43 1 0 -1.567708 11.557570 0.433969 44 1 0 -0.945201 11.045652 4.896454 45 1 0 -0.213819 10.059746 6.174863 46 1 0 -0.489646 6.482506 3.612897 47 1 0 -2.265681 6.497536 3.598661 48 1 0 -1.362911 7.423565 2.388148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899946 0.000000 3 F 8.727526 5.419659 0.000000 4 O 4.651075 4.243907 4.788542 0.000000 5 N 5.468993 3.872579 5.517001 2.840318 0.000000 6 N 5.984335 5.181558 6.105900 3.094388 1.352233 7 N 7.658032 5.287986 5.430088 4.455010 2.190501 8 N 2.553320 5.243055 7.424748 2.768526 4.370416 9 N 9.349425 12.644604 13.137283 8.987710 10.100216 10 C 7.261026 5.823967 6.008830 4.044487 2.083245 11 C 6.608385 3.982791 5.083829 3.770255 1.344627 12 C 4.095807 3.021893 5.801193 2.419258 1.447036 13 C 4.035402 2.884654 4.878972 1.403777 2.488188 14 C 2.848529 2.997894 5.891177 2.440809 3.845893 15 C 3.718123 3.810704 5.632529 2.951395 5.044769 16 C 1.733800 4.213780 7.179611 2.945740 4.276686 17 C 1.718290 6.315237 9.541095 4.988950 5.934803 18 C 2.539866 6.324940 8.794100 4.082498 5.337056 19 C 8.192381 11.533038 12.243031 7.958346 9.108444 20 C 3.986410 7.605979 9.487554 4.750122 6.028713 21 C 4.704836 8.678032 10.824949 6.059909 6.997641 22 C 6.079100 9.900951 11.617011 6.941195 7.896191 23 C 6.761241 10.172323 11.204387 6.743591 7.944708 24 C 6.292598 9.280478 9.918233 5.597347 7.105513 25 C 4.975579 7.967328 8.988681 4.468524 6.098947 26 C 5.263959 2.374410 3.622360 2.357767 2.979374 27 C 6.429033 3.622961 2.346722 2.644866 3.598295 28 C 7.599092 4.075524 1.344143 4.029194 4.599034 29 C 7.841503 3.614965 2.350917 4.942665 5.073463 30 C 6.920963 2.342438 3.607688 4.794668 4.652921 31 C 5.597146 1.355071 4.064876 3.684052 3.643540 32 H 8.059016 6.898873 6.640516 4.772339 3.124768 33 H 6.771384 3.358748 4.874757 4.246974 2.133570 34 H 4.134383 4.783027 5.735155 0.973789 3.225658 35 H 2.847538 2.274531 6.229394 3.356969 4.116894 36 H 2.454460 7.225681 10.619882 6.051572 6.860061 37 H 4.432772 8.680725 11.346373 6.560530 7.243709 38 H 6.778236 10.755103 12.655901 7.958133 8.734017 39 H 7.115184 9.726676 9.764448 5.786282 7.437885 40 H 4.914605 7.362004 7.996916 3.632318 5.622955 41 H 6.572216 4.511511 2.587581 2.245937 3.716728 42 H 8.875742 4.501292 2.595322 5.985937 6.035396 43 H 7.359378 2.554863 4.506132 5.764092 5.387048 44 H 4.133210 2.332365 6.141218 3.360038 2.075820 45 H 3.538685 3.866047 6.737704 2.712096 2.044543 46 H 4.209686 4.653201 5.518074 2.612010 5.165913 47 H 3.468411 4.386844 6.610238 3.936406 5.954364 48 H 4.613084 3.477416 4.914559 3.344815 5.238403 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.463516 6.423279 0.000000 9 N 9.119309 11.211727 7.625021 0.000000 10 C 1.319968 1.359453 5.748535 9.901009 0.000000 11 C 2.203668 1.320928 5.644850 11.274748 2.087686 12 C 2.436571 3.601611 3.344885 9.963652 3.473490 13 C 3.302280 4.373942 2.956935 9.970907 4.272988 14 C 4.628624 5.867493 2.474812 10.038045 5.724822 15 C 5.747196 6.876472 3.182796 10.375936 6.759061 16 C 4.749463 6.432270 1.302665 8.885522 6.008347 17 C 6.071286 8.064714 2.305076 7.760393 7.389531 18 C 5.268307 7.374988 1.379602 6.862489 6.574214 19 C 8.195890 10.345177 6.482755 1.159722 9.063062 20 C 5.631870 7.860018 2.463301 5.387841 6.859876 21 C 6.515477 8.768345 3.726283 4.831170 7.705616 22 C 7.223451 9.478632 4.871047 3.508524 8.306514 23 C 7.149654 9.361682 5.079935 2.595356 8.136883 24 C 6.351269 8.513269 4.247554 3.509863 7.335813 25 C 5.541429 7.723379 2.868391 4.832661 6.656916 26 C 4.001404 4.279287 4.422366 11.313590 4.597183 27 C 4.343747 4.331000 5.190338 11.489877 4.673214 28 C 5.407642 4.864546 6.541473 12.805135 5.488090 29 C 6.101291 5.328144 7.210779 13.888569 6.167894 30 C 5.863497 5.282294 6.683047 13.752319 6.110255 31 C 4.881953 4.777100 5.351972 12.529895 5.373964 32 H 2.099049 2.151112 6.380556 9.615905 1.080750 33 H 3.231791 2.148229 6.121229 12.213036 3.147345 34 H 3.252155 4.995501 1.934760 8.132768 4.370276 35 H 5.106044 6.105092 3.316687 10.931863 6.142784 36 H 6.942133 8.962551 3.347689 7.717857 8.249573 37 H 6.879660 9.088938 4.065498 5.634826 8.096043 38 H 8.041454 10.281092 5.828096 3.490214 9.094627 39 H 6.614211 8.660549 4.887824 3.492645 7.475505 40 H 5.154999 7.220413 2.524863 5.646463 6.240636 41 H 4.134138 4.402972 4.941115 10.689938 4.475286 42 H 7.037889 6.035714 8.285589 14.891467 6.976671 43 H 6.662105 5.962756 7.441177 14.660989 6.884679 44 H 3.260870 3.971249 4.038622 10.877765 4.124570 45 H 2.517351 4.194792 2.735374 9.115621 3.752074 46 H 5.641581 6.902138 3.003028 9.652812 6.636856 47 H 6.653953 7.874222 3.486413 10.575039 7.729593 48 H 6.076738 6.861519 4.185455 11.332867 6.940283 11 12 13 14 15 11 C 0.000000 12 C 2.523360 0.000000 13 C 3.343334 1.553586 0.000000 14 C 4.761073 2.549749 1.563955 0.000000 15 C 5.837631 3.921411 2.559946 1.535497 0.000000 16 C 5.441446 2.967590 2.521365 1.506411 2.487574 17 C 7.218561 4.773912 4.810740 3.917153 4.684634 18 C 6.663176 4.354283 4.257305 3.669185 4.360304 19 C 10.320570 8.892724 8.892055 8.910694 9.277890 20 C 7.364751 5.317824 5.262692 4.931840 5.495677 21 C 8.333769 6.337649 6.493228 6.137937 6.787672 22 C 9.203470 7.409615 7.555666 7.334519 7.902974 23 C 9.205783 7.603739 7.590161 7.529055 7.943155 24 C 8.337605 6.779679 6.571982 6.589843 6.879557 25 C 7.374223 5.594057 5.324035 5.230315 5.568501 26 C 3.217959 2.512223 1.526222 2.538049 3.004120 27 C 3.598912 3.566861 2.532851 3.629336 3.682933 28 C 4.232876 4.701716 3.806330 4.779296 4.686416 29 C 4.541068 5.063389 4.350675 5.133843 5.128014 30 C 4.239566 4.382934 3.849012 4.427741 4.661035 31 C 3.582747 3.107834 2.563051 3.125054 3.626655 32 H 3.131151 4.459895 5.201368 6.633846 7.613419 33 H 1.080503 2.856351 3.533893 4.814201 5.835994 34 H 4.357554 2.650533 1.924605 2.493805 3.082604 35 H 4.878138 2.751521 2.166670 1.092227 2.154831 36 H 8.143035 5.732030 5.869777 4.953878 5.684577 37 H 8.572910 6.486236 6.781738 6.303522 7.067628 38 H 10.031681 8.262067 8.512144 8.264142 8.883660 39 H 8.590123 7.243212 6.917018 7.065331 7.216760 40 H 6.840632 5.127984 4.620629 4.608448 4.789520 41 H 3.899679 3.805986 2.724603 3.871234 3.833541 42 H 5.364676 6.107895 5.433515 6.185649 6.096182 43 H 4.897763 5.066034 4.698251 5.102186 5.374252 44 H 2.737952 1.090480 2.190017 2.810298 4.228786 45 H 3.309935 1.090373 2.180579 2.760250 4.196914 46 H 6.016442 4.218727 2.780149 2.168989 1.091969 47 H 6.795671 4.716252 3.511056 2.172042 1.092416 48 H 5.800372 4.242743 2.824385 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735406 6.614059 5.702771 0.000000 20 C 3.596513 2.537574 1.474737 4.228120 0.000000 21 C 4.717048 3.035009 2.503597 3.719811 1.400103 22 C 5.972990 4.411787 3.775534 2.453635 2.420828 23 C 6.316694 5.203012 4.267146 1.435634 2.792486 24 C 5.538193 4.939113 3.764696 2.454220 2.420796 25 C 4.155491 3.756467 2.486749 3.720700 1.399683 26 C 3.866618 6.243195 5.749886 10.263723 6.751852 27 C 4.882794 7.242298 6.557769 10.505673 7.368162 28 C 6.138542 8.535959 7.911788 11.842139 8.749798 29 C 6.585632 8.991002 8.552692 12.886072 9.541933 30 C 5.873688 8.212585 7.955535 12.698468 9.081175 31 C 4.527077 6.846652 6.598065 11.454775 7.748065 32 H 6.802821 8.005396 7.101932 8.873165 7.178189 33 H 5.698890 7.611692 7.192001 11.227954 8.045592 34 H 2.460199 4.202813 3.182936 7.075776 3.778211 35 H 2.119956 4.266539 4.328862 9.791091 5.699072 36 H 3.490070 1.079748 2.208442 6.611015 2.939613 37 H 4.822914 2.753729 2.729041 4.585020 2.160864 38 H 6.859959 5.077698 4.648960 2.674671 3.403797 39 H 6.179719 5.875567 4.633400 2.675693 3.403840 40 H 3.777659 4.022554 2.686044 4.594348 2.150581 41 H 4.905041 7.145917 6.287214 9.748817 6.910655 42 H 7.650947 10.058877 9.630638 13.905057 10.613971 43 H 6.516832 8.770566 8.654123 13.589165 9.854777 44 H 3.358782 5.097570 4.952821 9.790370 6.060793 45 H 2.576714 3.927837 3.506664 8.031637 4.421977 46 H 2.771949 4.807598 4.203922 8.591842 5.104262 47 H 2.697762 4.501661 4.416746 9.467398 5.611246 48 H 3.440291 5.716846 5.413122 10.251009 6.539253 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788638 2.426045 1.398991 0.000000 25 C 2.413993 2.788853 2.407823 1.386157 0.000000 26 C 8.007727 9.045048 9.002076 7.908976 6.706101 27 C 8.682587 9.585814 9.343934 8.138462 7.062333 28 C 10.065799 10.969282 10.704888 9.479423 8.427522 29 C 10.820282 11.823434 11.686061 10.516191 9.382855 30 C 10.294250 11.397784 11.422889 10.347112 9.124385 31 C 8.937397 10.065221 10.150212 9.124867 7.869891 32 H 7.934047 8.366396 8.091715 7.344580 6.857645 33 H 9.044106 10.000934 10.060939 9.174090 8.127648 34 H 5.096709 5.982578 5.822331 4.712978 3.531793 35 H 6.793280 8.061551 8.386357 7.535075 6.162640 36 H 2.942414 4.261606 5.272015 5.280600 4.280599 37 H 1.084462 2.133574 3.385828 3.872856 3.401542 38 H 2.147154 1.083887 2.157021 3.407675 3.872712 39 H 3.872613 3.407800 2.156481 1.083983 2.147769 40 H 3.395204 3.872407 3.391063 2.142752 1.083570 41 H 8.243832 9.032153 8.658302 7.400100 6.425761 42 H 11.898374 12.890431 12.725162 11.535711 10.424225 43 H 11.020691 12.176387 12.284978 11.255667 10.000242 44 H 6.998110 8.150596 8.471372 7.718941 6.494581 45 H 5.340395 6.428735 6.725363 6.024601 4.851005 46 H 6.463038 7.449970 7.320351 6.160300 4.928929 47 H 6.816749 7.973855 8.116485 7.143536 5.827448 48 H 7.844780 8.946920 8.939138 7.825589 6.543436 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385381 0.000000 29 C 2.824874 2.428751 1.385027 0.000000 30 C 2.442889 2.786029 2.381065 1.390394 0.000000 31 C 1.394833 2.379001 2.720768 2.393900 1.384248 32 H 5.569000 5.504455 6.286904 7.056156 7.107663 33 H 3.042141 3.525353 3.900338 3.889665 3.446348 34 H 3.197063 3.608707 4.993195 5.876812 5.635317 35 H 2.757501 4.039235 4.997827 5.054442 4.098326 36 H 7.296739 8.317410 9.605982 10.030534 9.207568 37 H 8.305222 9.120673 10.489320 11.129275 10.478946 38 H 10.016295 10.601812 11.986089 12.810035 12.338666 39 H 8.136859 8.182103 9.470292 10.599997 10.572428 40 H 5.901621 6.143147 7.486750 8.491144 8.323728 41 H 2.145776 1.081632 2.146206 3.402928 3.867556 42 H 3.907846 3.404513 2.147310 1.083162 2.162453 43 H 3.409951 3.868944 3.377689 2.162440 1.083413 44 H 2.749622 3.988846 4.923824 4.982582 4.054669 45 H 3.461235 4.469559 5.690295 6.120796 5.429626 46 H 3.332304 3.678652 4.771951 5.477842 5.250090 47 H 4.010966 4.743622 5.668199 5.992029 5.428078 48 H 2.669205 3.205919 3.957820 4.273094 3.878559 31 32 33 34 35 31 C 0.000000 32 H 6.412116 0.000000 33 H 2.986793 4.162026 0.000000 34 H 4.435332 5.005935 4.923308 0.000000 35 H 2.822693 7.125945 4.725427 3.495769 0.000000 36 H 7.844079 8.817955 8.541783 5.242708 5.211696 37 H 9.100150 8.391436 9.217671 5.626989 6.805700 38 H 10.991580 9.111950 10.833786 7.003210 8.928562 39 H 9.426393 7.393578 9.452199 4.998809 8.072910 40 H 7.127070 6.506822 7.553211 2.756921 5.623726 41 H 3.366901 5.161786 4.103490 3.168200 4.521889 42 H 3.386795 7.816401 4.651776 6.930080 6.061919 43 H 2.135449 7.901021 3.968685 6.556967 4.570905 44 H 2.818297 5.160011 2.703213 3.631389 2.566296 45 H 4.112556 4.600482 3.799735 2.536940 3.068859 46 H 4.259877 7.383627 6.171670 2.653784 3.061274 47 H 4.434625 8.582882 6.759380 3.896695 2.513790 48 H 3.079018 7.835381 5.638547 3.748036 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336627 0.000000 38 H 4.727052 2.458061 0.000000 39 H 6.291060 4.956793 4.302385 0.000000 40 H 4.746637 4.297493 4.956274 2.472723 0.000000 41 H 8.221650 8.793485 10.070455 7.341209 5.461859 42 H 11.094502 12.212363 13.881500 11.578859 9.512860 43 H 9.716377 11.121562 13.085425 11.533489 9.241248 44 H 5.987881 7.000924 8.947012 8.243657 6.076270 45 H 4.833576 5.444990 7.240928 6.599639 4.560027 46 H 5.818555 6.900638 8.477189 6.381495 4.041154 47 H 5.393703 7.007628 8.908110 7.554478 5.156276 48 H 6.714680 8.126298 9.937635 8.086906 5.700828 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519186 0.000000 44 H 4.471382 5.979404 4.534682 0.000000 45 H 4.538835 7.175901 6.085585 1.772360 0.000000 46 H 3.518039 6.438068 6.084741 4.762075 4.408673 47 H 4.912252 6.911892 6.008858 4.910529 4.851422 48 H 3.563486 5.174662 4.577199 4.425561 4.754900 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771402 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321100 0.0729817 0.0655296 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5270910789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4846371030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000058 -0.000016 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3088 1621. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2428 613. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000000328 0.000001802 0.000000854 2 9 0.000000010 0.000001939 0.000001444 3 9 -0.000002212 0.000000352 0.000000165 4 8 -0.000001757 0.000000090 0.000000502 5 7 0.000000784 -0.000001228 0.000001078 6 7 0.000001047 -0.000001531 0.000000511 7 7 0.000000713 -0.000001483 -0.000000449 8 7 -0.000000063 0.000000343 -0.000000392 9 7 -0.000000264 -0.000003072 -0.000001720 10 6 0.000001023 -0.000001071 -0.000000801 11 6 0.000003298 0.000000693 -0.000000303 12 6 0.000001974 0.000000791 0.000000561 13 6 0.000000570 -0.000000157 0.000000524 14 6 -0.000000496 0.000001292 0.000000401 15 6 -0.000001406 0.000000768 0.000000061 16 6 0.000000046 0.000000861 0.000000088 17 6 0.000000479 0.000000969 0.000000878 18 6 0.000000152 0.000000076 0.000000331 19 6 -0.000000362 -0.000002211 -0.000001903 20 6 -0.000000191 -0.000000512 -0.000000581 21 6 0.000000553 -0.000000817 -0.000000432 22 6 0.000000216 -0.000001143 -0.000001027 23 6 0.000000487 -0.000002169 -0.000000833 24 6 -0.000000936 -0.000001505 -0.000000846 25 6 -0.000000792 -0.000000810 -0.000000474 26 6 -0.000000314 0.000000655 -0.000000241 27 6 -0.000001174 0.000000167 0.000000317 28 6 0.000000677 -0.000000142 -0.000001385 29 6 -0.000000868 0.000000972 0.000000786 30 6 -0.000000426 0.000001420 0.000001119 31 6 0.000000462 0.000001106 0.000000001 32 1 0.000001708 -0.000002162 -0.000000561 33 1 0.000001475 0.000000087 0.000000592 34 1 0.000000214 -0.000000301 -0.000000494 35 1 -0.000000254 0.000001803 0.000000839 36 1 0.000000175 0.000001075 0.000000451 37 1 0.000000705 -0.000000146 0.000000099 38 1 0.000000721 -0.000001379 -0.000000530 39 1 -0.000000866 -0.000002023 -0.000001424 40 1 -0.000000886 -0.000000791 -0.000000910 41 1 -0.000000786 -0.000000257 -0.000000362 42 1 -0.000000531 0.000001064 0.000000286 43 1 0.000000044 0.000001923 0.000001236 44 1 0.000000965 0.000000754 0.000000969 45 1 0.000001116 -0.000000159 0.000000644 46 1 -0.000001580 0.000000886 -0.000000078 47 1 -0.000001600 0.000001705 0.000000538 48 1 -0.000001523 0.000001473 0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001620 RMS 0.000000266 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= -2.14D-10 DEPred=-2.77D-10 R= 7.70D-01 Trust test= 7.70D-01 RLast= 2.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00242 0.00367 0.00483 0.00754 Eigenvalues --- 0.00921 0.01000 0.01306 0.01412 0.01633 Eigenvalues --- 0.01839 0.01899 0.02022 0.02056 0.02079 Eigenvalues --- 0.02112 0.02165 0.02181 0.02198 0.02206 Eigenvalues --- 0.02225 0.02236 0.02250 0.02283 0.02295 Eigenvalues --- 0.02369 0.02406 0.02503 0.02578 0.02723 Eigenvalues --- 0.03203 0.03589 0.04298 0.04373 0.04690 Eigenvalues --- 0.05125 0.05362 0.05532 0.05594 0.05702 Eigenvalues --- 0.05816 0.06170 0.06604 0.07069 0.07591 Eigenvalues --- 0.08008 0.08832 0.08981 0.09534 0.12274 Eigenvalues --- 0.12564 0.13624 0.14237 0.14779 0.15468 Eigenvalues --- 0.15657 0.15842 0.15947 0.15969 0.15995 Eigenvalues --- 0.16019 0.16039 0.16103 0.17008 0.17913 Eigenvalues --- 0.18991 0.19584 0.19950 0.21163 0.21921 Eigenvalues --- 0.22025 0.22300 0.22740 0.23040 0.23192 Eigenvalues --- 0.23569 0.24490 0.24552 0.24960 0.25213 Eigenvalues --- 0.25330 0.25663 0.25682 0.27732 0.28213 Eigenvalues --- 0.29141 0.29694 0.29785 0.30186 0.31353 Eigenvalues --- 0.32541 0.33723 0.34135 0.34425 0.34482 Eigenvalues --- 0.34544 0.34842 0.34932 0.35191 0.35433 Eigenvalues --- 0.35506 0.35515 0.35597 0.35628 0.35687 Eigenvalues --- 0.36064 0.36247 0.36340 0.36452 0.37176 Eigenvalues --- 0.38463 0.38683 0.41130 0.41977 0.42184 Eigenvalues --- 0.43026 0.43947 0.45132 0.45903 0.46043 Eigenvalues --- 0.46215 0.47124 0.47622 0.47828 0.48101 Eigenvalues --- 0.48560 0.49927 0.50055 0.50860 0.51706 Eigenvalues --- 0.53154 0.53944 0.55286 0.55946 0.60723 Eigenvalues --- 0.62336 0.69686 1.27132 Eigenvalue 1 is 6.43D-07 Eigenvector: D65 D67 D63 D66 D68 1 -0.33054 -0.33025 -0.31792 -0.26161 -0.26132 D64 D16 D75 D73 D13 1 -0.24898 0.19663 0.19377 0.18932 0.18400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 79 78 77 76 75 RFO step: Lambda=-3.28111816D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06317 0.03829 0.28798 0.02338 0.58718 Iteration 1 RMS(Cart)= 0.00002665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71296 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86212 0.00000 0.00000 0.00000 0.00000 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11151 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25692 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00001 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92736 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92676 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88978 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11024 0.00000 0.00000 0.00000 0.00000 2.11023 A44 2.24673 0.00000 0.00000 0.00000 0.00000 2.24674 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07665 0.00000 0.00000 0.00000 0.00000 2.07665 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09506 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11863 0.00000 0.00000 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0.00000 0.06780 D14 -1.58912 0.00000 -0.00004 0.00000 -0.00004 -1.58916 D15 2.55227 0.00000 -0.00004 -0.00001 -0.00005 2.55222 D16 0.50804 0.00000 -0.00005 -0.00001 -0.00005 0.50799 D17 1.47800 0.00000 -0.00005 0.00000 -0.00005 1.47795 D18 -0.66380 0.00000 -0.00005 0.00000 -0.00005 -0.66385 D19 -2.70803 0.00000 -0.00005 0.00000 -0.00006 -2.70808 D20 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00267 D21 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D22 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D23 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D24 0.00460 0.00000 0.00000 0.00000 0.00000 0.00460 D25 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D26 -0.00829 0.00000 0.00000 0.00000 0.00000 -0.00829 D27 -3.13611 0.00000 0.00000 0.00000 -0.00001 -3.13612 D28 0.01499 0.00000 0.00000 0.00000 0.00000 0.01499 D29 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D30 0.94593 0.00000 0.00000 0.00000 -0.00001 0.94593 D31 3.06867 0.00000 0.00000 0.00000 -0.00001 3.06866 D32 -1.09833 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-1.06649 0.00000 0.00001 0.00000 0.00001 -1.06648 D52 -2.13190 0.00000 0.00001 0.00000 0.00001 -2.13190 D53 1.04242 0.00000 0.00001 0.00000 0.00001 1.04243 D54 1.00574 0.00000 -0.00001 0.00000 -0.00001 1.00572 D55 3.10259 0.00000 -0.00001 0.00000 -0.00001 3.10258 D56 -1.08942 0.00000 -0.00001 0.00000 -0.00001 -1.08943 D57 -1.13280 0.00000 -0.00001 0.00000 -0.00001 -1.13281 D58 0.96406 0.00000 -0.00001 0.00000 -0.00001 0.96405 D59 3.05523 0.00000 -0.00001 0.00000 -0.00001 3.05523 D60 3.08365 0.00000 -0.00001 0.00000 -0.00001 3.08364 D61 -1.10267 0.00000 -0.00001 0.00000 -0.00001 -1.10269 D62 0.98850 0.00000 -0.00001 0.00000 -0.00001 0.98849 D63 2.36887 0.00000 -0.00002 0.00000 -0.00002 2.36885 D64 -0.78774 0.00000 -0.00001 0.00000 -0.00001 -0.78775 D65 -1.76578 0.00000 -0.00002 0.00000 -0.00002 -1.76580 D66 1.36079 0.00000 -0.00002 0.00000 -0.00001 1.36078 D67 0.30886 0.00000 -0.00002 0.00000 -0.00002 0.30884 D68 -2.84775 0.00000 -0.00001 0.00000 -0.00001 -2.84776 D69 -0.01464 0.00000 0.00000 0.00000 0.00000 -0.01464 D70 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D71 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02662 0.00000 0.00000 0.00000 0.00000 -0.02662 D73 2.83218 0.00000 0.00004 0.00000 0.00004 2.83222 D74 -0.30749 0.00000 0.00004 0.00000 0.00004 -0.30745 D75 -0.32092 0.00000 0.00004 0.00000 0.00004 -0.32088 D76 2.82259 0.00000 0.00004 0.00000 0.00004 2.82263 D77 3.13188 0.00000 0.00000 0.00000 0.00000 3.13189 D78 -0.02870 0.00000 0.00000 0.00000 0.00000 -0.02869 D79 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D80 3.11099 0.00000 0.00000 0.00000 0.00000 3.11099 D81 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D82 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D83 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D84 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10910 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10792 0.00000 0.00000 0.00000 0.00000 3.10792 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.861273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992432 7.926238 6.674470 2 9 0 -2.012812 10.810213 2.836197 3 9 0 2.405676 9.478094 -0.005480 4 8 0 1.073156 8.394345 4.464424 5 7 0 1.118390 11.165197 5.087066 6 7 0 2.145386 10.901980 5.926428 7 7 0 2.710410 12.537556 4.470304 8 7 0 -0.510283 7.358263 6.485308 9 7 0 3.788304 4.284592 11.982185 10 6 0 3.071122 11.749453 5.517630 11 6 0 1.475797 12.135508 4.227542 12 6 0 -0.105450 10.395136 5.143033 13 6 0 -0.065146 9.168717 4.190195 14 6 0 -1.364597 8.317178 4.369816 15 6 0 -1.370816 7.101486 3.431837 16 6 0 -1.497904 7.857758 5.798253 17 6 0 -2.208680 7.236037 8.038976 18 6 0 -0.890103 7.008168 7.764555 19 6 0 2.997603 4.747266 11.271073 20 6 0 0.110569 6.431329 8.681483 21 6 0 -0.107805 6.401570 10.064131 22 6 0 0.833105 5.847192 10.916911 23 6 0 2.017939 5.319341 10.391283 24 6 0 2.251967 5.351897 9.012390 25 6 0 1.301722 5.905084 8.168323 26 6 0 0.058989 9.653601 2.748379 27 6 0 1.184423 9.329534 1.992912 28 6 0 1.307919 9.805450 0.697715 29 6 0 0.345563 10.605357 0.104151 30 6 0 -0.782871 10.935017 0.846552 31 6 0 -0.904607 10.458188 2.140366 32 1 0 4.038781 11.805453 5.995668 33 1 0 0.814035 12.512956 3.461323 34 1 0 0.913092 7.954408 5.318297 35 1 0 -2.220338 8.953378 4.133344 36 1 0 -2.757011 7.022336 8.944250 37 1 0 -1.011028 6.829439 10.485052 38 1 0 0.658659 5.829544 11.986523 39 1 0 3.171183 4.943577 8.608242 40 1 0 1.476991 5.926938 7.099245 41 1 0 1.959533 8.711320 2.425281 42 1 0 0.477165 10.960369 -0.910683 43 1 0 -1.567712 11.557586 0.433979 44 1 0 -0.945204 11.045647 4.896464 45 1 0 -0.213818 10.059729 6.174863 46 1 0 -0.489635 6.482507 3.612895 47 1 0 -2.265671 6.497519 3.598666 48 1 0 -1.362915 7.423553 2.388145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899930 0.000000 3 F 8.727518 5.419659 0.000000 4 O 4.651068 4.243906 4.788545 0.000000 5 N 5.468964 3.872577 5.517015 2.840308 0.000000 6 N 5.984294 5.181560 6.105960 3.094409 1.352232 7 N 7.658004 5.287991 5.430084 4.454979 2.190501 8 N 2.553320 5.243050 7.424745 2.768523 4.370401 9 N 9.349427 12.644595 13.137284 8.987704 10.100189 10 C 7.260988 5.823971 6.008880 4.044486 2.083244 11 C 6.608365 3.982793 5.083798 3.770217 1.344628 12 C 4.095782 3.021889 5.801199 2.419253 1.447035 13 C 4.035391 2.884653 4.878972 1.403775 2.488186 14 C 2.848529 2.997898 5.891171 2.440808 3.845892 15 C 3.718135 3.810723 5.632522 2.951393 5.044767 16 C 1.733800 4.213775 7.179606 2.945738 4.276673 17 C 1.718290 6.315221 9.541089 4.988942 5.934767 18 C 2.539866 6.324930 8.794097 4.082492 5.337029 19 C 8.192383 11.533028 12.243029 7.958339 9.108415 20 C 3.986411 7.605968 9.487551 4.750115 6.028685 21 C 4.704836 8.678031 10.824955 6.059913 6.997633 22 C 6.079101 9.900948 11.617016 6.941196 7.896180 23 C 6.761244 10.172313 11.204385 6.743584 7.944679 24 C 6.292600 9.280459 9.918222 5.597328 7.105465 25 C 4.975582 7.967308 8.988669 4.468504 6.098897 26 C 5.263948 2.374410 3.622359 2.357768 2.979381 27 C 6.429024 3.622961 2.346721 2.644869 3.598306 28 C 7.599084 4.075526 1.344141 4.029197 4.599048 29 C 7.841491 3.614965 2.350916 4.942666 5.073472 30 C 6.920950 2.342439 3.607688 4.794669 4.652928 31 C 5.597132 1.355072 4.064876 3.684052 3.643545 32 H 8.058972 6.898879 6.640589 4.772347 3.124767 33 H 6.771373 3.358747 4.874673 4.246918 2.133571 34 H 4.134382 4.783028 5.735158 0.973789 3.225645 35 H 2.847537 2.274532 6.229382 3.356968 4.116896 36 H 2.454457 7.225660 10.619875 6.051564 6.860021 37 H 4.432771 8.680733 11.346387 6.560542 7.243719 38 H 6.778236 10.755105 12.655912 7.958139 8.734017 39 H 7.115187 9.726650 9.764428 5.786255 7.437822 40 H 4.914608 7.361976 7.996893 3.632281 5.622883 41 H 6.572208 4.511511 2.587583 2.245939 3.716737 42 H 8.875731 4.501293 2.595320 5.985938 6.035406 43 H 7.359365 2.554864 4.506131 5.764092 5.387052 44 H 4.133178 2.332363 6.141227 3.360035 2.075823 45 H 3.538657 3.866044 6.737706 2.712085 2.044539 46 H 4.209703 4.653211 5.518062 2.612000 5.165899 47 H 3.468428 4.386870 6.610233 3.936401 5.954361 48 H 4.613090 3.477440 4.914555 3.344818 5.238411 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463503 6.423254 0.000000 9 N 9.119276 11.211674 7.625021 0.000000 10 C 1.319968 1.359453 5.748515 9.900958 0.000000 11 C 2.203669 1.320927 5.644829 11.274709 2.087685 12 C 2.436567 3.601611 3.344876 9.963637 3.473486 13 C 3.302296 4.373929 2.956930 9.970900 4.272993 14 C 4.628631 5.867485 2.474809 10.038043 5.724823 15 C 5.747209 6.876459 3.182788 10.375927 6.759064 16 C 4.749450 6.432252 1.302665 8.885523 6.008331 17 C 6.071234 8.064675 2.305076 7.760395 7.389481 18 C 5.268271 7.374953 1.379602 6.862489 6.574174 19 C 8.195853 10.345123 6.482755 1.159722 9.063009 20 C 5.631832 7.859976 2.463300 5.387842 6.859832 21 C 6.515454 8.768328 3.726288 4.831169 7.705589 22 C 7.223426 9.478607 4.871050 3.508522 8.306482 23 C 7.149617 9.361631 5.079935 2.595355 8.136832 24 C 6.351216 8.513191 4.247549 3.509865 7.335741 25 C 5.541374 7.723305 2.868384 4.832663 6.656846 26 C 4.001437 4.279283 4.422362 11.313585 4.597205 27 C 4.343798 4.330995 5.190334 11.489874 4.673251 28 C 5.407696 4.864547 6.541470 12.805134 5.488134 29 C 6.101332 5.328150 7.210774 13.888564 6.167931 30 C 5.863525 5.282303 6.683042 13.752313 6.110282 31 C 4.881974 4.777105 5.351967 12.529888 5.373984 32 H 2.099048 2.151112 6.380535 9.615844 1.080750 33 H 3.231792 2.148228 6.121207 12.212998 3.147344 34 H 3.252162 4.995468 1.934761 8.132760 4.370264 35 H 5.106050 6.105093 3.316688 10.931863 6.142788 36 H 6.942073 8.962508 3.347690 7.717865 8.249515 37 H 6.879650 9.088944 4.065507 5.634824 8.096034 38 H 8.041437 10.281083 5.828101 3.490211 9.094607 39 H 6.614148 8.660448 4.887816 3.492648 7.475416 40 H 5.154929 7.220314 2.524850 5.646465 6.240549 41 H 4.134195 4.402956 4.941111 10.689936 4.475322 42 H 7.037930 6.035721 8.285584 14.891463 6.976710 43 H 6.662125 5.962767 7.441173 14.660982 6.884700 44 H 3.260861 3.971262 4.038612 10.877748 4.124569 45 H 2.517330 4.194790 2.735359 9.115601 3.752060 46 H 5.641588 6.902106 3.003021 9.652803 6.636846 47 H 6.653959 7.874210 3.486398 10.575020 7.729592 48 H 6.076765 6.861515 4.185450 11.332860 6.940301 11 12 13 14 15 11 C 0.000000 12 C 2.523363 0.000000 13 C 3.343315 1.553586 0.000000 14 C 4.761063 2.549750 1.563955 0.000000 15 C 5.837614 3.921412 2.559946 1.535497 0.000000 16 C 5.441432 2.967580 2.521360 1.506410 2.487574 17 C 7.218533 4.773884 4.810728 3.917152 4.684640 18 C 6.663150 4.354264 4.257297 3.669183 4.360303 19 C 10.320531 8.892708 8.892047 8.910691 9.277880 20 C 7.364720 5.317806 5.262684 4.931837 5.495671 21 C 8.333764 6.337648 6.493231 6.137940 6.787666 22 C 9.203458 7.409612 7.555666 7.334520 7.902965 23 C 9.205746 7.603723 7.590153 7.529053 7.943147 24 C 8.337542 6.779646 6.571963 6.589835 6.879549 25 C 7.374160 5.594022 5.324014 5.230307 5.568495 26 C 3.217939 2.512226 1.526222 2.538046 3.004122 27 C 3.598883 3.566867 2.532851 3.629330 3.682926 28 C 4.232852 4.701723 3.806331 4.779291 4.686413 29 C 4.541051 5.063391 4.350675 5.133839 5.128017 30 C 4.239558 4.382935 3.849012 4.427739 4.661045 31 C 3.582740 3.107834 2.563051 3.125053 3.626665 32 H 3.131149 4.459891 5.201377 6.633848 7.613427 33 H 1.080503 2.856355 3.533858 4.814182 5.835962 34 H 4.357521 2.650529 1.924606 2.493809 3.082603 35 H 4.878139 2.751525 2.166669 1.092228 2.154833 36 H 8.143005 5.731999 5.869764 4.953875 5.684584 37 H 8.572928 6.486250 6.781750 6.303530 7.067624 38 H 10.031684 8.262073 8.512150 8.264146 8.883651 39 H 8.590037 7.243169 6.916991 7.065320 7.216751 40 H 6.840543 5.127932 4.620594 4.608433 4.789515 41 H 3.899643 3.805991 2.724602 3.871228 3.833528 42 H 5.364660 6.107897 5.433514 6.185645 6.096186 43 H 4.897760 5.066032 4.698250 5.102186 5.374267 44 H 2.737974 1.090480 2.190020 2.810301 4.228792 45 H 3.309942 1.090374 2.180577 2.760248 4.196908 46 H 6.016406 4.218719 2.780142 2.168988 1.091969 47 H 6.795659 4.716253 3.511055 2.172042 1.092416 48 H 5.800361 4.242750 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735406 6.614062 5.702772 0.000000 20 C 3.596512 2.537575 1.474736 4.228121 0.000000 21 C 4.717051 3.035006 2.503598 3.719811 1.400103 22 C 5.972992 4.411786 3.775535 2.453635 2.420829 23 C 6.316695 5.203016 4.267147 1.435633 2.792488 24 C 5.538190 4.939118 3.764696 2.454221 2.420796 25 C 4.155486 3.756472 2.486749 3.720701 1.399683 26 C 3.866613 6.243184 5.749879 10.263717 6.751845 27 C 4.882788 7.242290 6.557763 10.505669 7.368157 28 C 6.138537 8.535952 7.911784 11.842135 8.749794 29 C 6.585626 8.990991 8.552685 12.886066 9.541926 30 C 5.873682 8.212573 7.955527 12.698460 9.081167 31 C 4.527071 6.846639 6.598056 11.454767 7.748057 32 H 6.802804 8.005337 7.101887 8.873102 7.178137 33 H 5.698875 7.611675 7.191981 11.227916 8.045566 34 H 2.460203 4.202809 3.182933 7.075768 3.778205 35 H 2.119956 4.266539 4.328863 9.791091 5.699073 36 H 3.490068 1.079748 2.208444 6.611024 2.939618 37 H 4.822922 2.753721 2.729042 4.585019 2.160864 38 H 6.859963 5.077694 4.648960 2.674669 3.403797 39 H 6.179713 5.875573 4.633399 2.675694 3.403840 40 H 3.777651 4.022561 2.686044 4.594348 2.150580 41 H 4.905036 7.145910 6.287209 9.748813 6.910651 42 H 7.650942 10.058867 9.630632 13.905051 10.613965 43 H 6.516827 8.770553 8.654114 13.589156 9.854768 44 H 3.358770 5.097537 4.952799 9.790351 6.060772 45 H 2.576701 3.927802 3.506638 8.031616 4.421952 46 H 2.771951 4.807610 4.203924 8.591832 5.104258 47 H 2.697758 4.501667 4.416738 9.467379 5.611232 48 H 3.440289 5.716849 5.413121 10.251001 6.539248 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007730 9.045049 9.002070 7.908960 6.706083 27 C 8.682592 9.585817 9.343930 8.138447 7.062316 28 C 10.065805 10.969286 10.704885 9.479409 8.427507 29 C 10.820285 11.823435 11.686055 10.516175 9.382839 30 C 10.294252 11.397784 11.422882 10.347096 9.124367 31 C 8.937399 10.065221 10.150204 9.124850 7.869873 32 H 7.934009 8.366352 8.091654 7.344501 6.857570 33 H 9.044109 10.000928 10.060905 9.174027 8.127586 34 H 5.096712 5.982578 5.822323 4.712958 3.531771 35 H 6.793287 8.061556 8.386359 7.535069 6.162633 36 H 2.942410 4.261606 5.272024 5.280612 4.280610 37 H 1.084462 2.133573 3.385828 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407673 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872405 3.391063 2.142752 1.083570 41 H 8.243838 9.032157 8.658297 7.400085 6.425745 42 H 11.898377 12.890433 12.725156 11.535695 10.424209 43 H 11.020692 12.176386 12.284970 11.255650 10.000225 44 H 6.998105 8.150589 8.471353 7.718908 6.494546 45 H 5.340391 6.428728 6.725341 6.024562 4.850960 46 H 6.463033 7.449961 7.320343 6.160293 4.928924 47 H 6.816731 7.973835 8.116468 7.143522 5.827438 48 H 7.844776 8.946914 8.939132 7.825583 6.543431 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405850 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384248 32 H 5.569030 5.504506 6.286965 7.056207 7.107699 33 H 3.042088 3.525280 3.900262 3.889602 3.446307 34 H 3.197065 3.608709 4.993198 5.876813 5.635319 35 H 2.757494 4.039225 4.997818 5.054432 4.098318 36 H 7.296727 8.317401 9.605974 10.030521 9.207552 37 H 8.305235 9.120686 10.489334 11.129285 10.478956 38 H 10.016302 10.601821 11.986098 12.810042 12.338671 39 H 8.136834 8.182079 9.470269 10.599973 10.572404 40 H 5.901591 6.143118 7.486724 8.491117 8.323701 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147308 1.083162 2.162454 43 H 3.409951 3.868944 3.377690 2.162440 1.083413 44 H 2.749630 3.988855 4.923835 4.982589 4.054674 45 H 3.461236 4.469561 5.690298 6.120797 5.429627 46 H 3.332298 3.678638 4.771942 5.477840 5.250094 47 H 4.010970 4.743617 5.668199 5.992037 5.428095 48 H 2.669212 3.205916 3.957821 4.273102 3.878575 31 32 33 34 35 31 C 0.000000 32 H 6.412142 0.000000 33 H 2.986760 4.162025 0.000000 34 H 4.435334 5.005928 4.923264 0.000000 35 H 2.822687 7.125949 4.725424 3.495774 0.000000 36 H 7.844062 8.817886 8.541766 5.242704 5.211694 37 H 9.100161 8.391414 9.217700 5.627002 6.805714 38 H 10.991585 9.111917 10.833797 7.003215 8.928571 39 H 9.426368 7.393484 9.452112 4.998781 8.072900 40 H 7.127041 6.506733 7.553120 2.756881 5.623713 41 H 3.366901 5.161840 4.103412 3.168201 4.521880 42 H 3.386795 7.816455 4.651715 6.930081 6.061910 43 H 2.135448 7.901050 3.968660 6.556969 4.570900 44 H 2.818303 5.160006 2.703248 3.631387 2.566303 45 H 4.112557 4.600462 3.799750 2.536929 3.068866 46 H 4.259881 7.383624 6.171617 2.653776 3.061275 47 H 4.434640 8.582883 6.759359 3.896689 2.513797 48 H 3.079034 7.835405 5.638515 3.748039 2.474118 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.727047 2.458060 0.000000 39 H 6.291075 4.956791 4.302383 0.000000 40 H 4.746653 4.297492 4.956272 2.472722 0.000000 41 H 8.221643 8.793498 10.070464 7.341184 5.461829 42 H 11.094489 12.212374 13.881506 11.578836 9.512835 43 H 9.716359 11.121571 13.085429 11.533465 9.241222 44 H 5.987842 7.000933 8.947013 8.243615 6.076221 45 H 4.833538 5.445002 7.240930 6.599589 4.559965 46 H 5.818570 6.900634 8.477180 6.381487 4.041152 47 H 5.393710 7.007611 8.908088 7.554466 5.156271 48 H 6.714684 8.126297 9.937629 8.086898 5.700823 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471390 5.979411 4.534685 0.000000 45 H 4.538835 7.175902 6.085585 1.772361 0.000000 46 H 3.518019 6.438067 6.084750 4.762073 4.408659 47 H 4.912239 6.911903 6.008882 4.910537 4.851415 48 H 3.563478 5.174672 4.577219 4.425575 4.754901 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321105 0.0729819 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5292678660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4868137971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000044 0.000002 0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3610 3360. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1283 225. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000000026 0.000001573 0.000000947 2 9 0.000000501 0.000001654 0.000001034 3 9 -0.000000976 -0.000000139 -0.000000629 4 8 -0.000000213 -0.000000339 -0.000000331 5 7 0.000001367 -0.000000005 0.000000145 6 7 0.000001482 -0.000001106 -0.000000249 7 7 0.000001888 -0.000000838 -0.000000203 8 7 -0.000000453 0.000000229 0.000000092 9 7 -0.000000292 -0.000002985 -0.000001882 10 6 0.000001601 -0.000001660 -0.000000021 11 6 0.000001119 -0.000000744 0.000000432 12 6 0.000000938 0.000000261 0.000000472 13 6 -0.000000304 0.000000704 0.000000279 14 6 -0.000000373 0.000001123 0.000000460 15 6 -0.000001431 0.000001306 0.000000255 16 6 -0.000000108 0.000000935 0.000000521 17 6 0.000000158 0.000000815 0.000000527 18 6 -0.000000073 0.000000278 0.000000087 19 6 -0.000000049 -0.000002528 -0.000001500 20 6 -0.000000238 -0.000000411 -0.000000256 21 6 0.000000295 -0.000000583 -0.000000216 22 6 0.000000281 -0.000001218 -0.000000607 23 6 -0.000000171 -0.000001714 -0.000001012 24 6 -0.000000535 -0.000001624 -0.000001312 25 6 -0.000000327 -0.000001119 -0.000000845 26 6 -0.000000270 0.000000634 0.000000164 27 6 -0.000000652 0.000000146 -0.000000096 28 6 -0.000001029 0.000000383 0.000000225 29 6 -0.000000654 0.000001020 0.000000254 30 6 -0.000000145 0.000001405 0.000000859 31 6 -0.000000045 0.000001231 0.000000834 32 1 0.000001935 -0.000002016 -0.000000577 33 1 0.000001532 0.000000187 0.000000599 34 1 -0.000000398 -0.000000319 -0.000000288 35 1 -0.000000201 0.000001556 0.000000894 36 1 0.000000353 0.000000993 0.000000684 37 1 0.000000711 -0.000000197 0.000000134 38 1 0.000000618 -0.000001331 -0.000000562 39 1 -0.000000870 -0.000002080 -0.000001540 40 1 -0.000000823 -0.000000899 -0.000000794 41 1 -0.000000862 -0.000000286 -0.000000471 42 1 -0.000000715 0.000001096 0.000000401 43 1 0.000000005 0.000001910 0.000001151 44 1 0.000001214 0.000000713 0.000000857 45 1 0.000000950 0.000000177 0.000000468 46 1 -0.000001580 0.000000725 -0.000000114 47 1 -0.000001608 0.000001700 0.000000433 48 1 -0.000001524 0.000001387 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002985 RMS 0.000000959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000289 RMS 0.000000064 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= -2.27D-11 DEPred=-8.86D-11 R= 2.57D-01 Trust test= 2.57D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00311 0.00409 0.00500 0.00790 Eigenvalues --- 0.00849 0.01186 0.01274 0.01529 0.01672 Eigenvalues --- 0.01747 0.01892 0.01947 0.02039 0.02097 Eigenvalues --- 0.02141 0.02155 0.02173 0.02193 0.02212 Eigenvalues --- 0.02227 0.02230 0.02249 0.02306 0.02347 Eigenvalues --- 0.02451 0.02483 0.02606 0.02698 0.03021 Eigenvalues --- 0.03142 0.03664 0.03958 0.04467 0.04773 Eigenvalues --- 0.04854 0.05262 0.05535 0.05556 0.05698 Eigenvalues --- 0.06052 0.06368 0.06494 0.07332 0.07622 Eigenvalues --- 0.08704 0.09183 0.09525 0.09790 0.11787 Eigenvalues --- 0.12782 0.13294 0.14422 0.14569 0.15046 Eigenvalues --- 0.15675 0.15850 0.15937 0.15960 0.15990 Eigenvalues --- 0.16032 0.16049 0.16120 0.17151 0.17641 Eigenvalues --- 0.18695 0.19563 0.20194 0.21021 0.21679 Eigenvalues --- 0.21969 0.22060 0.22596 0.22960 0.23291 Eigenvalues --- 0.23799 0.24359 0.24737 0.24955 0.25132 Eigenvalues --- 0.25316 0.25585 0.26327 0.27095 0.28318 Eigenvalues --- 0.28963 0.29524 0.29565 0.30700 0.31237 Eigenvalues --- 0.32364 0.33098 0.34009 0.34289 0.34460 Eigenvalues --- 0.34574 0.34616 0.35024 0.35309 0.35499 Eigenvalues --- 0.35525 0.35566 0.35596 0.35660 0.35780 Eigenvalues --- 0.35952 0.36220 0.36308 0.36714 0.37025 Eigenvalues --- 0.38321 0.38854 0.41863 0.42298 0.43352 Eigenvalues --- 0.43532 0.44554 0.44701 0.45508 0.46032 Eigenvalues --- 0.46832 0.47340 0.47559 0.48156 0.48174 Eigenvalues --- 0.48783 0.49663 0.50572 0.52111 0.52910 Eigenvalues --- 0.53770 0.54255 0.55572 0.58000 0.62883 Eigenvalues --- 0.64588 0.65899 1.28782 Eigenvalue 1 is 1.16D-05 Eigenvector: D13 D5 D7 D67 D6 1 0.23849 -0.21110 -0.20158 0.19789 -0.19531 D63 D59 D56 D57 D75 1 0.19217 0.18473 0.17484 0.16411 -0.16303 En-DIIS/RFO-DIIS IScMMF= 0 using points: 80 79 78 77 76 RFO step: Lambda=-2.12357333D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.76074 0.13407 0.02528 0.07016 0.00976 Iteration 1 RMS(Cart)= 0.00001654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 -0.00001 -0.00001 2.49618 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93586 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 -0.00001 -0.00001 2.95543 R22 2.88414 0.00000 0.00000 0.00001 0.00000 2.88415 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84671 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56307 A2 1.86212 0.00000 0.00000 -0.00001 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0.00000 0.00001 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.569166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992435 7.926219 6.674472 2 9 0 -2.012811 10.810212 2.836184 3 9 0 2.405684 9.478084 -0.005477 4 8 0 1.073152 8.394338 4.464421 5 7 0 1.118381 11.165215 5.087061 6 7 0 2.145385 10.901982 5.926412 7 7 0 2.710395 12.537578 4.470292 8 7 0 -0.510277 7.358275 6.485320 9 7 0 3.788294 4.284553 11.982176 10 6 0 3.071113 11.749462 5.517605 11 6 0 1.475786 12.135526 4.227535 12 6 0 -0.105450 10.395139 5.143026 13 6 0 -0.065149 9.168713 4.190193 14 6 0 -1.364599 8.317186 4.369823 15 6 0 -1.370824 7.101492 3.431841 16 6 0 -1.497899 7.857764 5.798262 17 6 0 -2.208682 7.236007 8.038973 18 6 0 -0.890099 7.008165 7.764562 19 6 0 2.997593 4.747242 11.271075 20 6 0 0.110573 6.431327 8.681491 21 6 0 -0.107799 6.401575 10.064140 22 6 0 0.833108 5.847192 10.916919 23 6 0 2.017938 5.319333 10.391288 24 6 0 2.251969 5.351893 9.012396 25 6 0 1.301727 5.905083 8.168329 26 6 0 0.058985 9.653590 2.748372 27 6 0 1.184420 9.329519 1.992907 28 6 0 1.307925 9.805443 0.697714 29 6 0 0.345579 10.605362 0.104152 30 6 0 -0.782858 10.935020 0.846546 31 6 0 -0.904608 10.458181 2.140356 32 1 0 4.038774 11.805456 5.995639 33 1 0 0.814015 12.512989 3.461333 34 1 0 0.913089 7.954434 5.318310 35 1 0 -2.220337 8.953391 4.133355 36 1 0 -2.757009 7.022295 8.944247 37 1 0 -1.011015 6.829461 10.485060 38 1 0 0.658664 5.829552 11.986531 39 1 0 3.171186 4.943573 8.608247 40 1 0 1.477000 5.926943 7.099253 41 1 0 1.959525 8.711299 2.425277 42 1 0 0.477189 10.960379 -0.910679 43 1 0 -1.567695 11.557595 0.433974 44 1 0 -0.945210 11.045646 4.896463 45 1 0 -0.213813 10.059731 6.174857 46 1 0 -0.489655 6.482502 3.612919 47 1 0 -2.265691 6.497539 3.598655 48 1 0 -1.362897 7.423556 2.388148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899953 0.000000 3 F 8.727525 5.419659 0.000000 4 O 4.651070 4.243910 4.788542 0.000000 5 N 5.468983 3.872575 5.517019 2.840332 0.000000 6 N 5.984309 5.181556 6.105944 3.094412 1.352235 7 N 7.658023 5.287985 5.430089 4.455002 2.190501 8 N 2.553321 5.243060 7.424747 2.768520 4.370406 9 N 9.349425 12.644613 13.137283 8.987713 10.100226 10 C 7.261002 5.823958 6.008859 4.044490 2.083237 11 C 6.608386 3.982791 5.083808 3.770241 1.344629 12 C 4.095800 3.021892 5.801196 2.419259 1.447035 13 C 4.035398 2.884657 4.878973 1.403776 2.488199 14 C 2.848528 2.997901 5.891177 2.440805 3.845893 15 C 3.718124 3.810717 5.632527 2.951387 5.044773 16 C 1.733801 4.213786 7.179609 2.945734 4.276676 17 C 1.718292 6.315245 9.541093 4.988946 5.934796 18 C 2.539869 6.324947 8.794100 4.082494 5.337047 19 C 8.192380 11.533046 12.243033 7.958349 9.108449 20 C 3.986413 7.605985 9.487554 4.750121 6.028706 21 C 4.704839 8.678046 10.824956 6.059917 6.997649 22 C 6.079103 9.900965 11.617018 6.941203 7.896201 23 C 6.761244 10.172330 11.204387 6.743592 7.944707 24 C 6.292601 9.280474 9.918221 5.597335 7.105490 25 C 4.975583 7.967323 8.988669 4.468509 6.098919 26 C 5.263956 2.374410 3.622359 2.357769 2.979395 27 C 6.429029 3.622962 2.346720 2.644868 3.598323 28 C 7.599093 4.075525 1.344141 4.029196 4.599051 29 C 7.841508 3.614965 2.350916 4.942665 5.073465 30 C 6.920971 2.342439 3.607687 4.794670 4.652920 31 C 5.597148 1.355071 4.064876 3.684055 3.643549 32 H 8.058982 6.898865 6.640560 4.772344 3.124758 33 H 6.771395 3.358750 4.874714 4.246955 2.133571 34 H 4.134379 4.783024 5.735160 0.973788 3.225637 35 H 2.847541 2.274534 6.229390 3.356965 4.116887 36 H 2.454462 7.225689 10.619881 6.051568 6.860052 37 H 4.432775 8.680742 11.346383 6.560540 7.243720 38 H 6.778238 10.755120 12.655912 7.958145 8.734033 39 H 7.115187 9.726664 9.764426 5.786261 7.437848 40 H 4.914610 7.361987 7.996889 3.632281 5.622900 41 H 6.572208 4.511511 2.587583 2.245936 3.716762 42 H 8.875750 4.501293 2.595319 5.985937 6.035393 43 H 7.359388 2.554863 4.506131 5.764093 5.387039 44 H 4.133191 2.332370 6.141234 3.360041 2.075821 45 H 3.538677 3.866051 6.737700 2.712085 2.044538 46 H 4.209671 4.653214 5.518087 2.611998 5.165914 47 H 3.468419 4.386851 6.610231 3.936402 5.954367 48 H 4.613094 3.477437 4.914542 3.344796 5.238404 6 7 8 9 10 6 N 0.000000 7 N 2.261569 0.000000 8 N 4.463494 6.423258 0.000000 9 N 9.119309 11.211721 7.625019 0.000000 10 C 1.319969 1.359451 5.748508 9.901005 0.000000 11 C 2.203674 1.320923 5.644836 11.274748 2.087677 12 C 2.436564 3.601611 3.344874 9.963659 3.473478 13 C 3.302293 4.373941 2.956930 9.970911 4.272988 14 C 4.628621 5.867486 2.474815 10.038046 5.724812 15 C 5.747202 6.876465 3.182799 10.375928 6.759056 16 C 4.749443 6.432255 1.302665 8.885520 6.008324 17 C 6.071259 8.064705 2.305074 7.760390 7.389507 18 C 5.268280 7.374970 1.379602 6.862485 6.574186 19 C 8.195884 10.345167 6.482754 1.159722 9.063052 20 C 5.631845 7.859998 2.463301 5.387838 6.859849 21 C 6.515465 8.768345 3.726286 4.831169 7.705605 22 C 7.223443 9.478633 4.871049 3.508524 8.306507 23 C 7.149639 9.361664 5.079935 2.595353 8.136862 24 C 6.351232 8.513221 4.247550 3.509858 7.335765 25 C 5.541386 7.723330 2.868387 4.832656 6.656864 26 C 4.001436 4.279296 4.422365 11.313596 4.597200 27 C 4.343795 4.331014 5.190335 11.489880 4.673246 28 C 5.407682 4.864548 6.541474 12.805138 5.488113 29 C 6.101312 5.328133 7.210782 13.888570 6.167899 30 C 5.863509 5.282286 6.683052 13.752324 6.110253 31 C 4.881971 4.777106 5.351974 12.529902 5.373971 32 H 2.099042 2.151110 6.380523 9.615891 1.080749 33 H 3.231796 2.148223 6.121219 12.213037 3.147335 34 H 3.252135 4.995464 1.934758 8.132770 4.370243 35 H 5.106035 6.105084 3.316692 10.931867 6.142769 36 H 6.942101 8.962541 3.347687 7.717853 8.249545 37 H 6.879648 9.088945 4.065502 5.634828 8.096035 38 H 8.041450 10.281102 5.828099 3.490219 9.094628 39 H 6.614162 8.660480 4.887818 3.492640 7.475440 40 H 5.154930 7.220332 2.524855 5.646457 6.240555 41 H 4.134197 4.402988 4.941108 10.689939 4.475327 42 H 7.037905 6.035696 8.285593 14.891467 6.976670 43 H 6.662107 5.962742 7.441184 14.660994 6.884668 44 H 3.260861 3.971264 4.038606 10.877765 4.124564 45 H 2.517325 4.194790 2.735351 9.115619 3.752054 46 H 5.641586 6.902127 3.003014 9.652787 6.636848 47 H 6.653958 7.874215 3.486428 10.575040 7.729588 48 H 6.076743 6.861506 4.185456 11.332850 6.940274 11 12 13 14 15 11 C 0.000000 12 C 2.523366 0.000000 13 C 3.343330 1.553589 0.000000 14 C 4.761067 2.549744 1.563949 0.000000 15 C 5.837621 3.921408 2.559939 1.535499 0.000000 16 C 5.441437 2.967579 2.521358 1.506412 2.487578 17 C 7.218563 4.773909 4.810737 3.917153 4.684630 18 C 6.663168 4.354276 4.257303 3.669188 4.360307 19 C 10.320567 8.892728 8.892058 8.910696 9.277885 20 C 7.364741 5.317820 5.262691 4.931843 5.495678 21 C 8.333780 6.337659 6.493236 6.137944 6.787672 22 C 9.203480 7.409626 7.555674 7.334525 7.902972 23 C 9.205774 7.603739 7.590162 7.529059 7.943154 24 C 8.337568 6.779660 6.571971 6.589842 6.879558 25 C 7.374183 5.594034 5.324021 5.230314 5.568504 26 C 3.217958 2.512230 1.526225 2.538044 3.004112 27 C 3.598907 3.566870 2.532853 3.629331 3.682921 28 C 4.232859 4.701720 3.806333 4.779297 4.686417 29 C 4.541042 5.063386 4.350677 5.133849 5.128027 30 C 4.239549 4.382932 3.849016 4.427749 4.661051 31 C 3.582747 3.107838 2.563055 3.125056 3.626659 32 H 3.131141 4.459880 5.201368 6.633834 7.613415 33 H 1.080502 2.856360 3.533886 4.814195 5.835982 34 H 4.357517 2.650508 1.924597 2.493809 3.082618 35 H 4.878133 2.751513 2.166663 1.092228 2.154838 36 H 8.143038 5.732026 5.869774 4.953878 5.684576 37 H 8.572930 6.486250 6.781749 6.303529 7.067628 38 H 10.031701 8.262083 8.512156 8.264150 8.883658 39 H 8.590064 7.243181 6.916999 7.065327 7.216761 40 H 6.840560 5.127938 4.620598 4.608441 4.789527 41 H 3.899675 3.805995 2.724603 3.871225 3.833520 42 H 5.364644 6.107889 5.433516 6.185657 6.096200 43 H 4.897743 5.066028 4.698253 5.102196 5.374274 44 H 2.737979 1.090481 2.190023 2.810290 4.228784 45 H 3.309944 1.090374 2.180574 2.760239 4.196902 46 H 6.016427 4.218717 2.780140 2.168985 1.091969 47 H 6.795663 4.716250 3.511050 2.172045 1.092416 48 H 5.800356 4.242739 2.824374 2.173847 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226561 1.365970 0.000000 19 C 7.735404 6.614056 5.702767 0.000000 20 C 3.596514 2.537574 1.474736 4.228117 0.000000 21 C 4.717051 3.035009 2.503598 3.719808 1.400103 22 C 5.972993 4.411787 3.775534 2.453632 2.420828 23 C 6.316695 5.203013 4.267145 1.435631 2.792486 24 C 5.538191 4.939114 3.764694 2.454218 2.420796 25 C 4.155489 3.756469 2.486749 3.720697 1.399684 26 C 3.866614 6.243194 5.749886 10.263729 6.751854 27 C 4.882789 7.242296 6.557767 10.505678 7.368162 28 C 6.138542 8.535960 7.911790 11.842143 8.749800 29 C 6.585636 8.991006 8.552696 12.886075 9.541936 30 C 5.873694 8.212593 7.955541 12.698473 9.081180 31 C 4.527079 6.846656 6.598069 11.454782 7.748070 32 H 6.802792 8.005360 7.101893 8.873144 7.178149 33 H 5.698886 7.611703 7.192001 11.227952 8.045588 34 H 2.460196 4.202808 3.182933 7.075779 3.778210 35 H 2.119961 4.266544 4.328869 9.791095 5.699078 36 H 3.490070 1.079749 2.208441 6.611009 2.939611 37 H 4.822918 2.753730 2.729041 4.585018 2.160864 38 H 6.859962 5.077697 4.648959 2.674670 3.403796 39 H 6.179715 5.875568 4.633398 2.675693 3.403840 40 H 3.777653 4.022557 2.686044 4.594345 2.150582 41 H 4.905031 7.145909 6.287208 9.748819 6.910651 42 H 7.650954 10.058883 9.630643 13.905058 10.613974 43 H 6.516841 8.770576 8.654131 13.589170 9.854783 44 H 3.358764 5.097556 4.952806 9.790366 6.060780 45 H 2.576696 3.927830 3.506649 8.031632 4.421963 46 H 2.771936 4.807575 4.203905 8.591821 5.104245 47 H 2.697775 4.501667 4.416760 9.467403 5.611259 48 H 3.440297 5.716848 5.413124 10.250996 6.539250 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788639 2.426045 1.398991 0.000000 25 C 2.413994 2.788853 2.407822 1.386156 0.000000 26 C 8.007738 9.045059 9.002080 7.908968 6.706090 27 C 8.682596 9.585823 9.343937 8.138452 7.062320 28 C 10.065809 10.969292 10.704891 9.479413 8.427511 29 C 10.820292 11.823443 11.686063 10.516182 9.382846 30 C 10.294263 11.397796 11.422894 10.347106 9.124378 31 C 8.937410 10.065234 10.150218 9.124861 7.869884 32 H 7.934021 8.366374 8.091681 7.344520 6.857581 33 H 9.044123 10.000949 10.060934 9.174056 8.127613 34 H 5.096712 5.982582 5.822332 4.712970 3.531782 35 H 6.793290 8.061560 8.386363 7.535075 6.162641 36 H 2.942408 4.261601 5.272014 5.280602 4.280602 37 H 1.084462 2.133575 3.385829 3.872856 3.401543 38 H 2.147153 1.083887 2.157023 3.407676 3.872712 39 H 3.872614 3.407800 2.156482 1.083984 2.147767 40 H 3.395205 3.872407 3.391062 2.142750 1.083570 41 H 8.243838 9.032159 8.658301 7.400086 6.425745 42 H 11.898384 12.890440 12.725163 11.535701 10.424216 43 H 11.020705 12.176399 12.284982 11.255661 10.000237 44 H 6.998109 8.150597 8.471364 7.718917 6.494553 45 H 5.340399 6.428739 6.725354 6.024571 4.850969 46 H 6.463019 7.449949 7.320333 6.160287 4.928917 47 H 6.816758 7.973863 8.116496 7.143553 5.827469 48 H 7.844779 8.946915 8.939130 7.825580 6.543430 26 27 28 29 30 26 C 0.000000 27 C 1.393684 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385026 0.000000 30 C 2.442889 2.786030 2.381065 1.390394 0.000000 31 C 1.394834 2.379003 2.720769 2.393900 1.384248 32 H 5.569020 5.504494 6.286938 7.056170 7.107668 33 H 3.042129 3.525331 3.900300 3.889620 3.446317 34 H 3.197062 3.608710 4.993199 5.876813 5.635318 35 H 2.757492 4.039228 4.997825 5.054445 4.098331 36 H 7.296739 8.317408 9.605983 10.030539 9.207576 37 H 8.305236 9.120685 10.489333 11.129287 10.478961 38 H 10.016310 10.601826 11.986102 12.810048 12.338681 39 H 8.136841 8.182083 9.470272 10.599978 10.572412 40 H 5.901595 6.143117 7.486725 8.491122 8.323709 41 H 2.145776 1.081632 2.146208 3.402928 3.867556 42 H 3.907845 3.404511 2.147307 1.083162 2.162453 43 H 3.409950 3.868945 3.377689 2.162440 1.083413 44 H 2.749640 3.988866 4.923841 4.982593 4.054679 45 H 3.461237 4.469560 5.690293 6.120792 5.429626 46 H 3.332303 3.678650 4.771965 5.477868 5.250115 47 H 4.010954 4.743606 5.668194 5.992036 5.428088 48 H 2.669187 3.205890 3.957808 4.273104 3.878578 31 32 33 34 35 31 C 0.000000 32 H 6.412127 0.000000 33 H 2.986784 4.162016 0.000000 34 H 4.435332 5.005902 4.923272 0.000000 35 H 2.822691 7.125928 4.725425 3.495768 0.000000 36 H 7.844083 8.817913 8.541796 5.242702 5.211701 37 H 9.100166 8.391412 9.217698 5.626993 6.805711 38 H 10.991596 9.111935 10.833811 7.003215 8.928572 39 H 9.426378 7.393502 9.452144 4.998796 8.072907 40 H 7.127049 6.506732 7.553145 2.756895 5.623721 41 H 3.366902 5.161837 4.103468 3.168203 4.521879 42 H 3.386795 7.816410 4.651724 6.930081 6.061925 43 H 2.135448 7.901015 3.968655 6.556966 4.570913 44 H 2.818313 5.160000 2.703251 3.631366 2.566284 45 H 4.112560 4.600453 3.799752 2.536899 3.068853 46 H 4.259889 7.383621 6.171653 2.653796 3.061276 47 H 4.434622 8.582877 6.759370 3.896716 2.513796 48 H 3.079023 7.835374 5.638528 3.748039 2.474136 36 37 38 39 40 36 H 0.000000 37 H 2.336619 0.000000 38 H 4.727045 2.458061 0.000000 39 H 6.291063 4.956794 4.302386 0.000000 40 H 4.746644 4.297493 4.956274 2.472721 0.000000 41 H 8.221642 8.793493 10.070466 7.341185 5.461823 42 H 11.094509 12.212375 13.881511 11.578840 9.512839 43 H 9.716387 11.121578 13.085440 11.533474 9.241231 44 H 5.987865 7.000926 8.947017 8.243625 6.076224 45 H 4.833569 5.445001 7.240939 6.599597 4.559966 46 H 5.818534 6.900618 8.477167 6.381485 4.041151 47 H 5.393711 7.007636 8.908115 7.554498 5.156306 48 H 6.714685 8.126300 9.937631 8.086893 5.700822 41 42 43 44 45 41 H 0.000000 42 H 4.287690 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471400 5.979414 4.534687 0.000000 45 H 4.538834 7.175895 6.085583 1.772360 0.000000 46 H 3.518026 6.438098 6.084770 4.762068 4.408649 47 H 4.912229 6.911905 6.008875 4.910524 4.851415 48 H 3.563446 5.174678 4.577229 4.425566 4.754890 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774316 1.771404 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321104 0.0729817 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5275364781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4850824631 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000010 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2261 856. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 3040 2470. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000991 0.000000624 0.000001546 2 9 -0.000000047 0.000001509 0.000001065 3 9 -0.000001297 0.000000078 -0.000000613 4 8 -0.000001447 0.000001398 -0.000000102 5 7 0.000000674 -0.000004726 -0.000000724 6 7 0.000001074 0.000003871 -0.000005119 7 7 0.000004679 -0.000002576 0.000000173 8 7 0.000000196 0.000000549 -0.000000922 9 7 -0.000000978 -0.000002645 -0.000001837 10 6 0.000005815 -0.000002613 0.000005034 11 6 -0.000004656 -0.000000511 0.000001472 12 6 0.000000339 0.000000981 0.000000575 13 6 0.000001958 0.000003879 -0.000002000 14 6 -0.000001221 -0.000000453 0.000000442 15 6 -0.000001102 0.000001673 0.000000890 16 6 -0.000001526 0.000000577 -0.000000208 17 6 0.000000009 0.000002248 0.000001711 18 6 -0.000001310 -0.000000040 -0.000000781 19 6 0.000002035 -0.000003110 -0.000000958 20 6 0.000000954 -0.000000132 -0.000000452 21 6 0.000000313 -0.000000396 -0.000000878 22 6 0.000000334 -0.000000762 -0.000000854 23 6 -0.000001118 -0.000001500 -0.000001287 24 6 -0.000000350 -0.000002147 -0.000000417 25 6 -0.000001608 -0.000000222 -0.000000822 26 6 0.000000230 0.000001036 0.000000527 27 6 -0.000002018 0.000000830 0.000001177 28 6 0.000000450 -0.000000455 0.000000064 29 6 -0.000001183 0.000000940 -0.000000359 30 6 -0.000001289 0.000001127 0.000001711 31 6 0.000001952 0.000001569 0.000001191 32 1 0.000002667 -0.000001609 -0.000000760 33 1 0.000001042 -0.000000245 -0.000000236 34 1 0.000000718 -0.000002201 0.000000550 35 1 -0.000000222 0.000000991 0.000001108 36 1 0.000000062 0.000000999 0.000000091 37 1 0.000000696 -0.000000801 0.000000067 38 1 0.000000763 -0.000001783 -0.000000748 39 1 -0.000001034 -0.000002100 -0.000001294 40 1 -0.000001115 -0.000001092 -0.000000933 41 1 -0.000000675 -0.000000249 -0.000000566 42 1 -0.000000633 0.000001198 0.000000157 43 1 0.000000111 0.000002010 0.000000998 44 1 0.000001186 0.000000206 0.000000523 45 1 0.000000954 0.000000458 0.000000424 46 1 -0.000001747 0.000000542 -0.000000462 47 1 -0.000001842 0.000001583 0.000000666 48 1 -0.000001788 0.000001492 0.000001172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005815 RMS 0.000001611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005400 RMS 0.000000829 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= 2.92D-10 DEPred=-7.57D-12 R=-3.86D+01 Trust test=-3.86D+01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00001 0.00257 0.00325 0.00477 0.00757 Eigenvalues --- 0.00926 0.01008 0.01299 0.01500 0.01703 Eigenvalues --- 0.01822 0.01928 0.01944 0.02088 0.02108 Eigenvalues --- 0.02137 0.02158 0.02172 0.02204 0.02218 Eigenvalues --- 0.02221 0.02237 0.02246 0.02304 0.02331 Eigenvalues --- 0.02371 0.02485 0.02522 0.02604 0.02993 Eigenvalues --- 0.03383 0.03614 0.04098 0.04420 0.04897 Eigenvalues --- 0.05140 0.05298 0.05392 0.05531 0.05655 Eigenvalues --- 0.05941 0.05977 0.06615 0.07157 0.07394 Eigenvalues --- 0.07982 0.08299 0.09294 0.09687 0.12204 Eigenvalues --- 0.12907 0.14189 0.14611 0.14779 0.15441 Eigenvalues --- 0.15759 0.15834 0.15954 0.15969 0.15991 Eigenvalues --- 0.16019 0.16062 0.16105 0.16964 0.17456 Eigenvalues --- 0.18605 0.19947 0.20525 0.21085 0.21937 Eigenvalues --- 0.22050 0.22297 0.22806 0.23035 0.23609 Eigenvalues --- 0.23922 0.24573 0.24704 0.24894 0.25202 Eigenvalues --- 0.25433 0.25582 0.26140 0.27772 0.28575 Eigenvalues --- 0.28856 0.29406 0.29817 0.30489 0.31552 Eigenvalues --- 0.32350 0.32986 0.34162 0.34235 0.34465 Eigenvalues --- 0.34570 0.34831 0.34999 0.35345 0.35385 Eigenvalues --- 0.35511 0.35572 0.35594 0.35650 0.35724 Eigenvalues --- 0.36018 0.36145 0.36393 0.36556 0.36732 Eigenvalues --- 0.38248 0.38608 0.40468 0.41725 0.42735 Eigenvalues --- 0.43801 0.44014 0.44693 0.45723 0.46097 Eigenvalues --- 0.46650 0.47035 0.47288 0.48039 0.48447 Eigenvalues --- 0.48652 0.49433 0.50184 0.50966 0.51451 Eigenvalues --- 0.53429 0.53635 0.55477 0.57565 0.61872 Eigenvalues --- 0.63332 0.67598 1.29287 Eigenvalue 1 is 9.63D-06 Eigenvector: D19 D18 D17 D16 D15 1 -0.34283 -0.34152 -0.28663 -0.26125 -0.25994 D75 D14 D76 D73 D74 1 0.20970 -0.20505 0.20222 0.19238 0.18490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 79 78 77 RFO step: Lambda=-2.99934016D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00410 0.71204 0.30605 0.07127 -0.09346 Iteration 1 RMS(Cart)= 0.00002519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49618 0.00001 0.00001 0.00000 0.00001 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93586 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95543 0.00000 0.00001 0.00000 0.00001 2.95545 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84671 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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0.00000 -0.00001 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.098586D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992425 7.926254 6.674474 2 9 0 -2.012815 10.810200 2.836199 3 9 0 2.405690 9.478127 -0.005472 4 8 0 1.073159 8.394333 4.464416 5 7 0 1.118384 11.165197 5.087057 6 7 0 2.145404 10.901972 5.926388 7 7 0 2.710376 12.537586 4.470287 8 7 0 -0.510282 7.358253 6.485308 9 7 0 3.788282 4.284566 11.982194 10 6 0 3.071122 11.749463 5.517587 11 6 0 1.475760 12.135531 4.227547 12 6 0 -0.105447 10.395124 5.143035 13 6 0 -0.065143 9.168707 4.190193 14 6 0 -1.364592 8.317166 4.369812 15 6 0 -1.370800 7.101470 3.431838 16 6 0 -1.497900 7.857753 5.798252 17 6 0 -2.208675 7.236055 8.038982 18 6 0 -0.890102 7.008172 7.764558 19 6 0 2.997589 4.747247 11.271078 20 6 0 0.110568 6.431329 8.681488 21 6 0 -0.107797 6.401593 10.064138 22 6 0 0.833109 5.847210 10.916919 23 6 0 2.017930 5.319331 10.391288 24 6 0 2.251950 5.351866 9.012394 25 6 0 1.301709 5.905058 8.168326 26 6 0 0.058992 9.653599 2.748380 27 6 0 1.184430 9.329544 1.992914 28 6 0 1.307929 9.805471 0.697721 29 6 0 0.345570 10.605377 0.104160 30 6 0 -0.782868 10.935024 0.846559 31 6 0 -0.904606 10.458185 2.140369 32 1 0 4.038792 11.805461 5.995602 33 1 0 0.813975 12.512990 3.461353 34 1 0 0.913096 7.954394 5.318289 35 1 0 -2.220335 8.953360 4.133335 36 1 0 -2.757003 7.022366 8.944260 37 1 0 -1.011009 6.829484 10.485059 38 1 0 0.658670 5.829578 11.986531 39 1 0 3.171156 4.943525 8.608244 40 1 0 1.476971 5.926897 7.099247 41 1 0 1.959543 8.711332 2.425282 42 1 0 0.477173 10.960396 -0.910671 43 1 0 -1.567712 11.557592 0.433989 44 1 0 -0.945209 11.045627 4.896473 45 1 0 -0.213806 10.059715 6.174866 46 1 0 -0.489620 6.482493 3.612906 47 1 0 -2.265656 6.497503 3.598661 48 1 0 -1.362889 7.423533 2.388145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899912 0.000000 3 F 8.727522 5.419659 0.000000 4 O 4.651067 4.243906 4.788544 0.000000 5 N 5.468948 3.872569 5.516994 2.840319 0.000000 6 N 5.984297 5.181551 6.105903 3.094401 1.352232 7 N 7.657987 5.287971 5.430059 4.455004 2.190501 8 N 2.553320 5.243047 7.424755 2.768528 4.370410 9 N 9.349426 12.644597 13.137305 8.987717 10.100215 10 C 7.260986 5.823957 6.008822 4.044492 2.083245 11 C 6.608339 3.982776 5.083800 3.770246 1.344628 12 C 4.095762 3.021892 5.801192 2.419256 1.447035 13 C 4.035384 2.884653 4.878972 1.403775 2.488187 14 C 2.848530 2.997896 5.891178 2.440806 3.845893 15 C 3.718148 3.810728 5.632538 2.951381 5.044766 16 C 1.733800 4.213768 7.179613 2.945739 4.276672 17 C 1.718290 6.315206 9.541095 4.988944 5.934757 18 C 2.539866 6.324921 8.794106 4.082496 5.337029 19 C 8.192382 11.533027 12.243045 7.958348 9.108435 20 C 3.986411 7.605962 9.487562 4.750122 6.028692 21 C 4.704837 8.678018 10.824959 6.059913 6.997626 22 C 6.079101 9.900938 11.617022 6.941199 7.896179 23 C 6.761243 10.172311 11.204400 6.743592 7.944696 24 C 6.292600 9.280464 9.918245 5.597344 7.105495 25 C 4.975581 7.967311 8.988691 4.468520 6.098924 26 C 5.263942 2.374410 3.622359 2.357767 2.979371 27 C 6.429024 3.622961 2.346722 2.644867 3.598292 28 C 7.599084 4.075526 1.344141 4.029196 4.599028 29 C 7.841488 3.614965 2.350916 4.942665 5.073451 30 C 6.920942 2.342438 3.607688 4.794668 4.652910 31 C 5.597121 1.355072 4.064876 3.684051 3.643532 32 H 8.058978 6.898864 6.640512 4.772348 3.124768 33 H 6.771335 3.358728 4.874713 4.246957 2.133571 34 H 4.134384 4.783027 5.735157 0.973789 3.225657 35 H 2.847536 2.274528 6.229383 3.356967 4.116899 36 H 2.454459 7.225643 10.619882 6.051565 6.860007 37 H 4.432772 8.680713 11.346383 6.560537 7.243697 38 H 6.778237 10.755092 12.655913 7.958139 8.734008 39 H 7.115186 9.726661 9.764459 5.786275 7.437864 40 H 4.914607 7.361985 7.996924 3.632305 5.622924 41 H 6.572212 4.511510 2.587583 2.245937 3.716726 42 H 8.875729 4.501293 2.595320 5.985937 6.035383 43 H 7.359353 2.554863 4.506132 5.764091 5.387034 44 H 4.133143 2.332368 6.141226 3.360036 2.075822 45 H 3.538643 3.866052 6.737699 2.712086 2.044541 46 H 4.209712 4.653219 5.518090 2.611988 5.165900 47 H 3.468451 4.386870 6.610248 3.936393 5.954361 48 H 4.613105 3.477451 4.914565 3.344800 5.238406 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.463519 6.423273 0.000000 9 N 9.119314 11.211733 7.625022 0.000000 10 C 1.319968 1.359453 5.748536 9.901018 0.000000 11 C 2.203668 1.320927 5.644842 11.274749 2.087686 12 C 2.436568 3.601610 3.344872 9.963640 3.473488 13 C 3.302286 4.373934 2.956932 9.970907 4.272989 14 C 4.628630 5.867487 2.474810 10.038044 5.724824 15 C 5.747198 6.876462 3.182783 10.375917 6.759058 16 C 4.749458 6.432256 1.302665 8.885523 6.008340 17 C 6.071243 8.064668 2.305076 7.760392 7.389489 18 C 5.268286 7.374963 1.379602 6.862489 6.574193 19 C 8.195887 10.345174 6.482754 1.159722 9.063062 20 C 5.631854 7.859999 2.463300 5.387841 6.859861 21 C 6.515466 8.768334 3.726287 4.831167 7.705606 22 C 7.223443 9.478625 4.871050 3.508520 8.306508 23 C 7.149647 9.361674 5.079935 2.595354 8.136877 24 C 6.351256 8.513252 4.247549 3.509865 7.335800 25 C 5.541412 7.723358 2.868385 4.832663 6.656899 26 C 4.001410 4.279273 4.422365 11.313595 4.597181 27 C 4.343755 4.330983 5.190341 11.489889 4.673214 28 C 5.407646 4.864521 6.541478 12.805150 5.488083 29 C 6.101287 5.328115 7.210780 13.888578 6.167881 30 C 5.863492 5.282269 6.683044 13.752322 6.110242 31 C 4.881951 4.777083 5.351968 12.529895 5.373957 32 H 2.099048 2.151112 6.380560 9.615919 1.080750 33 H 3.231792 2.148229 6.121215 12.213033 3.147345 34 H 3.252165 4.995495 1.934767 8.132771 4.370279 35 H 5.106055 6.105090 3.316689 10.931866 6.142790 36 H 6.942081 8.962495 3.347689 7.717859 8.249520 37 H 6.879650 9.088928 4.065506 5.634822 8.096034 38 H 8.041448 10.281089 5.828100 3.490208 9.094625 39 H 6.614197 8.660529 4.887817 3.492650 7.475490 40 H 5.154975 7.220383 2.524851 5.646466 6.240612 41 H 4.134150 4.402956 4.941120 10.689954 4.475288 42 H 7.037882 6.035680 8.285591 14.891478 6.976653 43 H 6.662095 5.962728 7.441174 14.660989 6.884661 44 H 3.260866 3.971256 4.038600 10.877744 4.124571 45 H 2.517341 4.194791 2.735356 9.115597 3.752068 46 H 5.641573 6.902118 3.003011 9.652787 6.636842 47 H 6.653954 7.874213 3.486397 10.575012 7.729590 48 H 6.076744 6.861512 4.185444 11.332848 6.940283 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 C 3.343325 1.553586 0.000000 14 C 4.761066 2.549751 1.563954 0.000000 15 C 5.837622 3.921412 2.559944 1.535497 0.000000 16 C 5.441430 2.967572 2.521358 1.506410 2.487576 17 C 7.218515 4.773865 4.810722 3.917153 4.684648 18 C 6.663149 4.354251 4.257294 3.669183 4.360303 19 C 10.320564 8.892707 8.892051 8.910691 9.277870 20 C 7.364731 5.317798 5.262684 4.931838 5.495668 21 C 8.333756 6.337629 6.493225 6.137939 6.787666 22 C 9.203460 7.409598 7.555663 7.334519 7.902963 23 C 9.205772 7.603720 7.590156 7.529053 7.943139 24 C 8.337587 6.779654 6.571972 6.589836 6.879538 25 C 7.374200 5.594028 5.324023 5.230308 5.568485 26 C 3.217942 2.512225 1.526222 2.538048 3.004128 27 C 3.598891 3.566862 2.532851 3.629334 3.682936 28 C 4.232850 4.701717 3.806331 4.779296 4.686428 29 C 4.541037 5.063387 4.350675 5.133843 5.128033 30 C 4.239540 4.382933 3.849012 4.427742 4.661058 31 C 3.582728 3.107834 2.563051 3.125054 3.626674 32 H 3.131150 4.459892 5.201371 6.633849 7.613417 33 H 1.080503 2.856353 3.533877 4.814187 5.835980 34 H 4.357547 2.650529 1.924606 2.493807 3.082590 35 H 4.878135 2.751532 2.166670 1.092227 2.154833 36 H 8.142980 5.731977 5.869757 4.953877 5.684595 37 H 8.572900 6.486220 6.781738 6.303528 7.067628 38 H 10.031676 8.262053 8.512143 8.264145 8.883650 39 H 8.590101 7.243185 6.917006 7.065322 7.216736 40 H 6.840599 5.127949 4.620610 4.608436 4.789500 41 H 3.899660 3.805985 2.724602 3.871232 3.833536 42 H 5.364644 6.107892 5.433514 6.185650 6.096204 43 H 4.897736 5.066031 4.698250 5.102188 5.374281 44 H 2.737963 1.090480 2.190018 2.810295 4.228790 45 H 3.309939 1.090374 2.180578 2.760255 4.196910 46 H 6.016423 4.218716 2.780142 2.168988 1.091969 47 H 6.795664 4.716253 3.511054 2.172042 1.092416 48 H 5.800367 4.242751 2.824386 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735405 6.614060 5.702771 0.000000 20 C 3.596513 2.537574 1.474736 4.228120 0.000000 21 C 4.717051 3.035007 2.503598 3.719810 1.400103 22 C 5.972992 4.411786 3.775535 2.453634 2.420829 23 C 6.316694 5.203015 4.267147 1.435633 2.792488 24 C 5.538190 4.939116 3.764695 2.454220 2.420797 25 C 4.155487 3.756471 2.486749 3.720700 1.399683 26 C 3.866613 6.243180 5.749879 10.263723 6.751848 27 C 4.882792 7.242292 6.557768 10.505680 7.368164 28 C 6.138542 8.535954 7.911789 11.842147 8.749802 29 C 6.585628 8.990990 8.552688 12.886075 9.541931 30 C 5.873681 8.212566 7.955525 12.698466 9.081168 31 C 4.527068 6.846630 6.598052 11.454771 7.748056 32 H 6.802816 8.005355 7.101914 8.873169 7.178177 33 H 5.698868 7.611645 7.191973 11.227944 8.045569 34 H 2.460205 4.202813 3.182938 7.075776 3.778212 35 H 2.119957 4.266539 4.328864 9.791093 5.699074 36 H 3.490069 1.079748 2.208443 6.611019 2.939615 37 H 4.822921 2.753724 2.729043 4.585019 2.160864 38 H 6.859963 5.077695 4.648960 2.674669 3.403797 39 H 6.179714 5.875571 4.633399 2.675693 3.403840 40 H 3.777651 4.022559 2.686043 4.594347 2.150580 41 H 4.905042 7.145916 6.287217 9.748826 6.910661 42 H 7.650945 10.058866 9.630635 13.905061 10.613970 43 H 6.516824 8.770543 8.654110 13.589160 9.854767 44 H 3.358752 5.097504 4.952776 9.790344 6.060755 45 H 2.576698 3.927784 3.506624 8.031609 4.421940 46 H 2.771949 4.807614 4.203920 8.591816 5.104250 47 H 2.697764 4.501684 4.416745 9.467372 5.611234 48 H 3.440291 5.716858 5.413121 10.250989 6.539244 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413992 2.788852 2.407823 1.386157 0.000000 26 C 8.007726 9.045047 9.002075 7.908972 6.706095 27 C 8.682592 9.585819 9.343940 8.138465 7.062334 28 C 10.065805 10.969288 10.704896 9.479428 8.427526 29 C 10.820282 11.823434 11.686063 10.516192 9.382854 30 C 10.294245 11.397780 11.422886 10.347108 9.124378 31 C 8.937390 10.065215 10.150207 9.124859 7.869882 32 H 7.934039 8.366392 8.091713 7.344571 6.857631 33 H 9.044092 10.000922 10.060926 9.174068 8.127622 34 H 5.096714 5.982582 5.822331 4.712971 3.531785 35 H 6.793287 8.061557 8.386360 7.535072 6.162636 36 H 2.942410 4.261605 5.272021 5.280608 4.280607 37 H 1.084462 2.133574 3.385828 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243841 9.032162 8.658310 7.400105 6.425766 42 H 11.898374 12.890432 12.725165 11.535713 10.424226 43 H 11.020682 12.176379 12.284972 11.255660 10.000233 44 H 6.998076 8.150566 8.471343 7.718908 6.494544 45 H 5.340368 6.428709 6.725333 6.024563 4.850962 46 H 6.463027 7.449953 7.320329 6.160275 4.928908 47 H 6.816740 7.973840 8.116464 7.143512 5.827428 48 H 7.844774 8.946909 8.939122 7.825570 6.543419 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394832 2.379001 2.720769 2.393899 1.384248 32 H 5.569001 5.504458 6.286901 7.056145 7.107652 33 H 3.042113 3.525320 3.900297 3.889620 3.446308 34 H 3.197064 3.608708 4.993198 5.876813 5.635318 35 H 2.757493 4.039225 4.997818 5.054431 4.098316 36 H 7.296722 8.317402 9.605975 10.030518 9.207544 37 H 8.305223 9.120679 10.489326 11.129274 10.478940 38 H 10.016296 10.601819 11.986096 12.810036 12.338662 39 H 8.136852 8.182104 9.470296 10.599997 10.572423 40 H 5.901611 6.143144 7.486751 8.491141 8.323720 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409950 3.868944 3.377691 2.162440 1.083413 44 H 2.749630 3.988854 4.923834 4.982589 4.054676 45 H 3.461236 4.469556 5.690293 6.120794 5.429627 46 H 3.332311 3.678658 4.771967 5.477866 5.250115 47 H 4.010974 4.743625 5.668211 5.992050 5.428104 48 H 2.669215 3.205920 3.957832 4.273119 3.878592 31 32 33 34 35 31 C 0.000000 32 H 6.412111 0.000000 33 H 2.986762 4.162026 0.000000 34 H 4.435333 5.005941 4.923295 0.000000 35 H 2.822685 7.125952 4.725417 3.495774 0.000000 36 H 7.844052 8.817903 8.541728 5.242707 5.211694 37 H 9.100145 8.391428 9.217660 5.626999 6.805712 38 H 10.991575 9.111950 10.833779 7.003216 8.928571 39 H 9.426384 7.393568 9.452174 4.998797 8.072903 40 H 7.127057 6.506802 7.553175 2.756903 5.623716 41 H 3.366901 5.161793 4.103459 3.168201 4.521880 42 H 3.386795 7.816385 4.651729 6.930081 6.061909 43 H 2.135448 7.901005 3.968647 6.556968 4.570897 44 H 2.818306 5.160009 2.703230 3.631384 2.566303 45 H 4.112559 4.600473 3.799742 2.536929 3.068881 46 H 4.259895 7.383614 6.171647 2.653759 3.061275 47 H 4.434644 8.582879 6.759369 3.896681 2.513795 48 H 3.079046 7.835382 5.638536 3.748022 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336613 0.000000 38 H 4.727047 2.458060 0.000000 39 H 6.291070 4.956792 4.302383 0.000000 40 H 4.746648 4.297492 4.956273 2.472723 0.000000 41 H 8.221648 8.793494 10.070465 7.341212 5.461859 42 H 11.094488 12.212362 13.881501 11.578861 9.512859 43 H 9.716347 11.121553 13.085417 11.533481 9.241238 44 H 5.987805 7.000892 8.946984 8.243625 6.076230 45 H 4.833517 5.444969 7.240906 6.599598 4.559977 46 H 5.818576 6.900633 8.477173 6.381466 4.041131 47 H 5.393732 7.007627 8.908096 7.554450 5.156254 48 H 6.714696 8.126299 9.937626 8.086881 5.700808 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471388 5.979412 4.534687 0.000000 45 H 4.538828 7.175898 6.085587 1.772360 0.000000 46 H 3.518036 6.438095 6.084770 4.762069 4.408654 47 H 4.912246 6.911918 6.008891 4.910533 4.851420 48 H 3.563476 5.174690 4.577239 4.425577 4.754903 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321114 0.0729818 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5294668521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4870127700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000006 0.000011 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1399 191. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2800 2681. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 4 cycles NFock= 4 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 0.000000079 0.000001498 0.000000909 2 9 0.000000417 0.000001710 0.000001127 3 9 -0.000001142 -0.000000129 -0.000000536 4 8 -0.000000208 -0.000000147 0.000000107 5 7 0.000001809 -0.000000076 0.000000566 6 7 0.000001174 -0.000001481 0.000000235 7 7 0.000001913 -0.000000859 -0.000000312 8 7 -0.000000273 0.000000414 -0.000000155 9 7 -0.000000190 -0.000002943 -0.000002064 10 6 0.000000898 -0.000001338 -0.000000656 11 6 0.000001769 -0.000000543 0.000000403 12 6 0.000000942 0.000000160 0.000000365 13 6 -0.000000295 0.000000638 -0.000000016 14 6 -0.000000270 0.000001204 0.000000550 15 6 -0.000001446 0.000001282 0.000000331 16 6 -0.000000419 0.000000734 0.000000458 17 6 0.000000172 0.000000916 0.000000519 18 6 -0.000000003 0.000000065 0.000000211 19 6 -0.000000057 -0.000002627 -0.000000961 20 6 0.000000049 -0.000000440 -0.000000386 21 6 0.000000366 -0.000000649 -0.000000432 22 6 0.000000231 -0.000001186 -0.000000705 23 6 -0.000000121 -0.000001736 -0.000001312 24 6 -0.000000612 -0.000001649 -0.000001163 25 6 -0.000000734 -0.000000824 -0.000000742 26 6 -0.000000320 0.000000497 0.000000323 27 6 -0.000000616 0.000000142 -0.000000076 28 6 -0.000001019 0.000000467 -0.000000023 29 6 -0.000000452 0.000000918 0.000000305 30 6 -0.000000212 0.000001360 0.000000889 31 6 -0.000000108 0.000001366 0.000000677 32 1 0.000001835 -0.000002051 -0.000000598 33 1 0.000001554 0.000000196 0.000000536 34 1 -0.000000216 -0.000000365 -0.000000218 35 1 -0.000000175 0.000001587 0.000000929 36 1 0.000000217 0.000001008 0.000000647 37 1 0.000000684 -0.000000247 0.000000140 38 1 0.000000652 -0.000001387 -0.000000564 39 1 -0.000000869 -0.000002043 -0.000001511 40 1 -0.000000831 -0.000000914 -0.000000812 41 1 -0.000000846 -0.000000287 -0.000000488 42 1 -0.000000734 0.000001083 0.000000429 43 1 0.000000026 0.000001921 0.000001132 44 1 0.000001127 0.000000874 0.000000854 45 1 0.000001137 0.000000073 0.000000395 46 1 -0.000001651 0.000000743 -0.000000143 47 1 -0.000001682 0.000001643 0.000000458 48 1 -0.000001548 0.000001420 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002943 RMS 0.000000966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000604 RMS 0.000000114 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= -3.28D-10 DEPred=-4.10D-10 R= 8.01D-01 Trust test= 8.01D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00021 0.00216 0.00379 0.00462 0.00629 Eigenvalues --- 0.00849 0.00913 0.01141 0.01162 0.01398 Eigenvalues --- 0.01515 0.01831 0.01881 0.01952 0.02041 Eigenvalues --- 0.02044 0.02105 0.02147 0.02171 0.02198 Eigenvalues --- 0.02209 0.02228 0.02242 0.02261 0.02279 Eigenvalues --- 0.02327 0.02438 0.02542 0.02591 0.02666 Eigenvalues --- 0.02932 0.03299 0.03552 0.04158 0.04508 Eigenvalues --- 0.04684 0.05108 0.05239 0.05468 0.05565 Eigenvalues --- 0.05598 0.05925 0.06172 0.06679 0.06909 Eigenvalues --- 0.08093 0.08648 0.09059 0.09594 0.10360 Eigenvalues --- 0.12836 0.13438 0.14080 0.14653 0.15103 Eigenvalues --- 0.15626 0.15821 0.15896 0.15933 0.15972 Eigenvalues --- 0.15994 0.16040 0.16070 0.16235 0.18334 Eigenvalues --- 0.18508 0.19603 0.19837 0.20594 0.20983 Eigenvalues --- 0.21992 0.22329 0.22664 0.22763 0.23590 Eigenvalues --- 0.23692 0.24263 0.24664 0.24854 0.24895 Eigenvalues --- 0.25202 0.25469 0.25530 0.27305 0.28756 Eigenvalues --- 0.29321 0.29459 0.29826 0.30504 0.30888 Eigenvalues --- 0.31127 0.31977 0.33839 0.34458 0.34513 Eigenvalues --- 0.34624 0.34728 0.35066 0.35118 0.35355 Eigenvalues --- 0.35503 0.35543 0.35563 0.35596 0.35627 Eigenvalues --- 0.35735 0.35867 0.36281 0.36475 0.37015 Eigenvalues --- 0.37738 0.39061 0.40703 0.41564 0.42754 Eigenvalues --- 0.43359 0.44000 0.44356 0.45428 0.46055 Eigenvalues --- 0.46356 0.46876 0.47151 0.47780 0.48119 Eigenvalues --- 0.48357 0.49373 0.49867 0.50630 0.51854 Eigenvalues --- 0.53314 0.53877 0.55865 0.55996 0.61425 Eigenvalues --- 0.62063 0.76747 1.26381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 82 81 80 79 78 RFO step: Lambda=-6.62552751D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.17909 -0.00600 0.80184 0.03172 -0.00665 Iteration 1 RMS(Cart)= 0.00002558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19155 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04186 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00001 0.00001 2.71296 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00001 0.00001 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86212 0.00000 0.00000 0.00000 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2.04237 0.00000 0.00001 -0.00002 -0.00002 2.04235 D51 -1.06649 0.00000 0.00000 -0.00002 -0.00001 -1.06650 D52 -2.13190 0.00000 0.00001 -0.00001 -0.00001 -2.13191 D53 1.04243 0.00000 0.00000 -0.00001 0.00000 1.04242 D54 1.00573 0.00000 0.00000 0.00000 0.00000 1.00572 D55 3.10259 0.00000 0.00000 0.00000 -0.00001 3.10258 D56 -1.08942 0.00000 0.00000 0.00000 0.00000 -1.08943 D57 -1.13280 0.00000 -0.00001 0.00000 0.00000 -1.13280 D58 0.96406 0.00000 -0.00001 0.00000 -0.00001 0.96405 D59 3.05523 0.00000 -0.00001 0.00000 0.00000 3.05523 D60 3.08365 0.00000 0.00000 0.00001 0.00000 3.08365 D61 -1.10268 0.00000 -0.00001 0.00000 0.00000 -1.10268 D62 0.98850 0.00000 -0.00001 0.00001 0.00000 0.98850 D63 2.36884 0.00000 0.00001 -0.00002 0.00000 2.36883 D64 -0.78776 0.00000 0.00001 0.00000 0.00001 -0.78776 D65 -1.76582 0.00000 0.00002 -0.00002 -0.00001 -1.76583 D66 1.36077 0.00000 0.00001 -0.00001 0.00000 1.36077 D67 0.30883 0.00000 0.00001 -0.00003 -0.00001 0.30882 D68 -2.84777 0.00000 0.00001 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0.00000 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 -0.00001 -0.00001 3.13852 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 -0.00001 0.00668 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00001 0.00001 3.14107 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 -0.00001 -0.00001 -3.13551 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00001 0.00001 -3.10909 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00151 0.00000 0.00000 0.00001 0.00000 0.00152 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13710 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10791 0.00000 0.00000 -0.00001 -0.00001 3.10790 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 -0.00001 -0.00001 -0.00192 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13567 0.00000 0.00000 0.00001 0.00001 -3.13566 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 -0.00001 0.00000 3.13192 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 -0.00001 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00001 0.00000 -3.13975 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 0.000026 0.000004 NO Predicted change in Energy=-3.197013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992445 7.926246 6.674479 2 9 0 -2.012824 10.810188 2.836180 3 9 0 2.405726 9.478139 -0.005430 4 8 0 1.073144 8.394341 4.464437 5 7 0 1.118377 11.165193 5.087064 6 7 0 2.145391 10.901972 5.926402 7 7 0 2.710395 12.537535 4.470253 8 7 0 -0.510304 7.358246 6.485308 9 7 0 3.788337 4.284595 11.982140 10 6 0 3.071124 11.749434 5.517574 11 6 0 1.475768 12.135503 4.227531 12 6 0 -0.105461 10.395127 5.143050 13 6 0 -0.065159 9.168714 4.190204 14 6 0 -1.364610 8.317171 4.369818 15 6 0 -1.370814 7.101483 3.431834 16 6 0 -1.497922 7.857747 5.798253 17 6 0 -2.208694 7.236046 8.038986 18 6 0 -0.890120 7.008167 7.764560 19 6 0 2.997617 4.747282 11.271061 20 6 0 0.110558 6.431328 8.681485 21 6 0 -0.107804 6.401584 10.064137 22 6 0 0.833112 5.847209 10.916910 23 6 0 2.017941 5.319348 10.391272 24 6 0 2.251955 5.351891 9.012376 25 6 0 1.301704 5.905075 8.168314 26 6 0 0.058989 9.653598 2.748391 27 6 0 1.184439 9.329547 1.992941 28 6 0 1.307953 9.805475 0.697749 29 6 0 0.345599 10.605378 0.104174 30 6 0 -0.782852 10.935018 0.846559 31 6 0 -0.904607 10.458176 2.140365 32 1 0 4.038797 11.805428 5.995583 33 1 0 0.813994 12.512952 3.461323 34 1 0 0.913066 7.954391 5.318300 35 1 0 -2.220357 8.953363 4.133344 36 1 0 -2.757021 7.022358 8.944265 37 1 0 -1.011018 6.829462 10.485066 38 1 0 0.658678 5.829571 11.986525 39 1 0 3.171168 4.943568 8.608219 40 1 0 1.476966 5.926924 7.099236 41 1 0 1.959552 8.711344 2.425319 42 1 0 0.477213 10.960403 -0.910654 43 1 0 -1.567691 11.557583 0.433976 44 1 0 -0.945227 11.045632 4.896507 45 1 0 -0.213797 10.059709 6.174880 46 1 0 -0.489630 6.482510 3.612901 47 1 0 -2.265665 6.497506 3.598654 48 1 0 -1.362905 7.423544 2.388140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899931 0.000000 3 F 8.727532 5.419657 0.000000 4 O 4.651066 4.243906 4.788539 0.000000 5 N 5.468959 3.872586 5.516966 2.840304 0.000000 6 N 5.984307 5.181569 6.105875 3.094393 1.352233 7 N 7.658001 5.287979 5.429960 4.454961 2.190502 8 N 2.553318 5.243053 7.424746 2.768523 4.370415 9 N 9.349433 12.644581 13.137212 8.987666 10.100168 10 C 7.260996 5.823966 6.008752 4.044462 2.083243 11 C 6.608353 3.982786 5.083735 3.770215 1.344629 12 C 4.095768 3.021913 5.801188 2.419250 1.447037 13 C 4.035388 2.884652 4.878971 1.403777 2.488180 14 C 2.848532 2.997893 5.891186 2.440810 3.845893 15 C 3.718154 3.810706 5.632543 2.951387 5.044759 16 C 1.733800 4.213777 7.179616 2.945740 4.276682 17 C 1.718290 6.315224 9.541095 4.988939 5.934765 18 C 2.539865 6.324932 8.794096 4.082487 5.337032 19 C 8.192388 11.533021 12.242981 7.958314 9.108400 20 C 3.986412 7.605968 9.487536 4.750104 6.028684 21 C 4.704841 8.678033 10.824934 6.059897 6.997624 22 C 6.079104 9.900946 11.616983 6.941175 7.896166 23 C 6.761245 10.172306 11.204344 6.743560 7.944668 24 C 6.292599 9.280450 9.918185 5.597307 7.105459 25 C 4.975579 7.967301 8.988645 4.468489 6.098897 26 C 5.263949 2.374409 3.622360 2.357764 2.979364 27 C 6.429029 3.622960 2.346723 2.644861 3.598272 28 C 7.599094 4.075524 1.344141 4.029191 4.599006 29 C 7.841505 3.614964 2.350916 4.942661 5.073438 30 C 6.920958 2.342436 3.607687 4.794664 4.652906 31 C 5.597136 1.355071 4.064875 3.684050 3.643538 32 H 8.058990 6.898873 6.640433 4.772318 3.124766 33 H 6.771353 3.358736 4.874636 4.246923 2.133574 34 H 4.134372 4.783026 5.735150 0.973788 3.225658 35 H 2.847535 2.274534 6.229405 3.356975 4.116906 36 H 2.454458 7.225662 10.619880 6.051558 6.860013 37 H 4.432783 8.680741 11.346371 6.560530 7.243709 38 H 6.778243 10.755105 12.655876 7.958117 8.733999 39 H 7.115184 9.726636 9.764384 5.786232 7.437816 40 H 4.914605 7.361966 7.996874 3.632270 5.622889 41 H 6.572215 4.511510 2.587583 2.245932 3.716697 42 H 8.875746 4.501290 2.595322 5.985934 6.035367 43 H 7.359376 2.554863 4.506130 5.764089 5.387036 44 H 4.133141 2.332412 6.141246 3.360037 2.075829 45 H 3.538665 3.866088 6.737681 2.712062 2.044535 46 H 4.209717 4.653194 5.518080 2.611987 5.165885 47 H 3.468458 4.386858 6.610257 3.936395 5.954360 48 H 4.613113 3.477427 4.914583 3.344815 5.238405 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463529 6.423269 0.000000 9 N 9.119261 11.211665 7.625012 0.000000 10 C 1.319967 1.359452 5.748537 9.900952 0.000000 11 C 2.203669 1.320927 5.644840 11.274693 2.087683 12 C 2.436570 3.601613 3.344876 9.963605 3.473487 13 C 3.302287 4.373909 2.956933 9.970874 4.272973 14 C 4.628635 5.867471 2.474808 10.038027 5.724815 15 C 5.747199 6.876427 3.182783 10.375906 6.759037 16 C 4.749470 6.432258 1.302664 8.885517 6.008344 17 C 6.071251 8.064681 2.305077 7.760406 7.389497 18 C 5.268290 7.374963 1.379602 6.862492 6.574194 19 C 8.195845 10.345121 6.482752 1.159720 9.063011 20 C 5.631846 7.859986 2.463298 5.387843 6.859850 21 C 6.515461 8.768333 3.726288 4.831179 7.705603 22 C 7.223426 9.478610 4.871047 3.508537 8.306492 23 C 7.149615 9.361633 5.079930 2.595357 8.136839 24 C 6.351220 8.513197 4.247542 3.509856 7.335751 25 C 5.541386 7.723315 2.868377 4.832657 6.656862 26 C 4.001408 4.279235 4.422362 11.313547 4.597158 27 C 4.343739 4.330913 5.190332 11.489819 4.673165 28 C 5.407627 4.864441 6.541470 12.805074 5.488029 29 C 6.101276 5.328052 7.210777 13.888514 6.167840 30 C 5.863490 5.282234 6.683044 13.752275 6.110220 31 C 4.881959 4.777065 5.351969 12.529859 5.373948 32 H 2.099048 2.151108 6.380562 9.615847 1.080749 33 H 3.231794 2.148228 6.121213 12.212981 3.147343 34 H 3.252176 4.995476 1.934756 8.132733 4.370272 35 H 5.106065 6.105089 3.316687 10.931852 6.142791 36 H 6.942085 8.962510 3.347690 7.717885 8.249530 37 H 6.879657 9.088949 4.065513 5.634837 8.096048 38 H 8.041434 10.281083 5.828100 3.490235 9.094614 39 H 6.614147 8.660451 4.887808 3.492632 7.475421 40 H 5.154942 7.220323 2.524843 5.646453 6.240562 41 H 4.134123 4.402870 4.941110 10.689873 4.475224 42 H 7.037867 6.035612 8.285588 14.891410 6.976608 43 H 6.662098 5.962706 7.441177 14.660951 6.884648 44 H 3.260865 3.971276 4.038596 10.877704 4.124577 45 H 2.517323 4.194791 2.735358 9.115552 3.752056 46 H 5.641567 6.902068 3.003009 9.652771 6.636810 47 H 6.653957 7.874186 3.486392 10.575006 7.729574 48 H 6.076751 6.861478 4.185448 11.332834 6.940266 11 12 13 14 15 11 C 0.000000 12 C 2.523365 0.000000 13 C 3.343304 1.553586 0.000000 14 C 4.761055 2.549753 1.563956 0.000000 15 C 5.837595 3.921412 2.559942 1.535497 0.000000 16 C 5.441434 2.967581 2.521363 1.506410 2.487576 17 C 7.218527 4.773869 4.810725 3.917156 4.684656 18 C 6.663151 4.354251 4.257294 3.669184 4.360309 19 C 10.320521 8.892680 8.892030 8.910684 9.277873 20 C 7.364721 5.317789 5.262676 4.931835 5.495671 21 C 8.333756 6.337624 6.493220 6.137940 6.787672 22 C 9.203448 7.409584 7.555651 7.334516 7.902965 23 C 9.205739 7.603696 7.590136 7.529044 7.943138 24 C 8.337542 6.779625 6.571948 6.589824 6.879533 25 C 7.374164 5.594005 5.324004 5.230298 5.568482 26 C 3.217913 2.512230 1.526221 2.538049 3.004118 27 C 3.598840 3.566860 2.532850 3.629338 3.682934 28 C 4.232795 4.701716 3.806329 4.779302 4.686426 29 C 4.540995 5.063392 4.350674 5.133851 5.128029 30 C 4.239516 4.382942 3.849010 4.427744 4.661045 31 C 3.582718 3.107849 2.563050 3.125054 3.626656 32 H 3.131147 4.459892 5.201356 6.633842 7.613396 33 H 1.080503 2.856360 3.533851 4.814172 5.835945 34 H 4.357535 2.650529 1.924605 2.493800 3.082583 35 H 4.878138 2.751540 2.166677 1.092229 2.154832 36 H 8.142993 5.731978 5.869758 4.953879 5.684604 37 H 8.572918 6.486227 6.781743 6.303537 7.067640 38 H 10.031670 8.262043 8.512135 8.264144 8.883655 39 H 8.590038 7.243148 6.916974 7.065305 7.216728 40 H 6.840551 5.127921 4.620586 4.608423 4.789496 41 H 3.899600 3.805978 2.724602 3.871240 3.833544 42 H 5.364598 6.107895 5.433513 6.185658 6.096201 43 H 4.897723 5.066044 4.698249 5.102192 5.374267 44 H 2.737985 1.090480 2.190024 2.810299 4.228795 45 H 3.309942 1.090373 2.180574 2.760264 4.196915 46 H 6.016385 4.218710 2.780135 2.168985 1.091970 47 H 6.795646 4.716257 3.511055 2.172044 1.092417 48 H 5.800343 4.242758 2.824393 2.173849 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431582 0.000000 18 C 2.226561 1.365970 0.000000 19 C 7.735405 6.614070 5.702776 0.000000 20 C 3.596512 2.537578 1.474737 4.228123 0.000000 21 C 4.717054 3.035012 2.503600 3.719814 1.400104 22 C 5.972992 4.411791 3.775535 2.453639 2.420828 23 C 6.316691 5.203020 4.267147 1.435637 2.792487 24 C 5.538184 4.939121 3.764696 2.454225 2.420797 25 C 4.155481 3.756475 2.486749 3.720705 1.399684 26 C 3.866616 6.243184 5.749876 10.263692 6.751836 27 C 4.882793 7.242290 6.557759 10.505631 7.368142 28 C 6.138545 8.535956 7.911782 11.842095 8.749781 29 C 6.585635 8.990999 8.552687 12.886034 9.541918 30 C 5.873688 8.212578 7.955527 12.698436 9.081160 31 C 4.527075 6.846641 6.598056 11.454749 7.748052 32 H 6.802822 8.005366 7.101917 8.873114 7.178167 33 H 5.698872 7.611661 7.191976 11.227905 8.045562 34 H 2.460195 4.202802 3.182925 7.075752 3.778194 35 H 2.119955 4.266539 4.328862 9.791086 5.699071 36 H 3.490070 1.079747 2.208443 6.611038 2.939622 37 H 4.822931 2.753733 2.729048 4.585021 2.160867 38 H 6.859965 5.077701 4.648962 2.674673 3.403797 39 H 6.179705 5.875577 4.633400 2.675700 3.403841 40 H 3.777644 4.022564 2.686046 4.594351 2.150583 41 H 4.905042 7.145910 6.287205 9.748770 6.910634 42 H 7.650952 10.058876 9.630634 13.905017 10.613957 43 H 6.516834 8.770562 8.654118 13.589137 9.854766 44 H 3.358755 5.097496 4.952766 9.790310 6.060737 45 H 2.576716 3.927796 3.506623 8.031571 4.421925 46 H 2.771948 4.807622 4.203925 8.591817 5.104252 47 H 2.697762 4.501693 4.416749 9.467378 5.611237 48 H 3.440296 5.716868 5.413128 10.250991 6.539248 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407705 1.399554 0.000000 24 C 2.788641 2.426048 1.398991 0.000000 25 C 2.413995 2.788854 2.407823 1.386157 0.000000 26 C 8.007718 9.045030 9.002047 7.908937 6.706067 27 C 8.682572 9.585789 9.343896 8.138416 7.062294 28 C 10.065787 10.969258 10.704850 9.479377 8.427486 29 C 10.820273 11.823414 11.686027 10.516149 9.382822 30 C 10.294244 11.397768 11.422861 10.347074 9.124352 31 C 8.937393 10.065209 10.150187 9.124832 7.869861 32 H 7.934038 8.366376 8.091673 7.344520 6.857594 33 H 9.044096 10.000914 10.060896 9.174024 8.127587 34 H 5.096700 5.982562 5.822306 4.712942 3.531758 35 H 6.793287 8.061553 8.386352 7.535060 6.162626 36 H 2.942419 4.261615 5.272034 5.280620 4.280616 37 H 1.084462 2.133571 3.385828 3.872858 3.401545 38 H 2.147154 1.083888 2.157024 3.407679 3.872714 39 H 3.872617 3.407804 2.156483 1.083985 2.147769 40 H 3.395208 3.872408 3.391063 2.142750 1.083570 41 H 8.243815 9.032124 8.658259 7.400050 6.425722 42 H 11.898365 12.890411 12.725128 11.535668 10.424192 43 H 11.020689 12.176376 12.284953 11.255632 10.000213 44 H 6.998061 8.150543 8.471312 7.718875 6.494516 45 H 5.340359 6.428688 6.725299 6.024522 4.850928 46 H 6.463032 7.449953 7.320326 6.160269 4.928904 47 H 6.816746 7.973843 8.116464 7.143508 5.827425 48 H 7.844782 8.946912 8.939121 7.825564 6.543416 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385383 0.000000 29 C 2.824874 2.428752 1.385027 0.000000 30 C 2.442887 2.786029 2.381065 1.390395 0.000000 31 C 1.394833 2.379001 2.720768 2.393900 1.384246 32 H 5.568976 5.504407 6.286841 7.056099 7.107627 33 H 3.042073 3.525258 3.900227 3.889560 3.446271 34 H 3.197059 3.608700 4.993190 5.876807 5.635312 35 H 2.757507 4.039242 4.997838 5.054454 4.098334 36 H 7.296724 8.317399 9.605976 10.030528 9.207556 37 H 8.305228 9.120672 10.489322 11.129280 10.478954 38 H 10.016283 10.601792 11.986069 12.810020 12.338656 39 H 8.136807 8.182043 9.470231 10.599940 10.572376 40 H 5.901577 6.143099 7.486706 8.491102 8.323686 41 H 2.145777 1.081631 2.146207 3.402929 3.867556 42 H 3.907846 3.404514 2.147311 1.083162 2.162453 43 H 3.409951 3.868945 3.377689 2.162439 1.083413 44 H 2.749656 3.988874 4.923858 4.982621 4.054711 45 H 3.461237 4.469543 5.690283 6.120796 5.429640 46 H 3.332291 3.678641 4.771951 5.477848 5.250091 47 H 4.010970 4.743626 5.668215 5.992054 5.428101 48 H 2.669214 3.205931 3.957841 4.273121 3.878580 31 32 33 34 35 31 C 0.000000 32 H 6.412101 0.000000 33 H 2.986741 4.162022 0.000000 34 H 4.435329 5.005936 4.923277 0.000000 35 H 2.822699 7.125954 4.725418 3.495770 0.000000 36 H 7.844063 8.817915 8.541746 5.242695 5.211693 37 H 9.100161 8.391444 9.217684 5.626992 6.805720 38 H 10.991574 9.111940 10.833779 7.003199 8.928570 39 H 9.426345 7.393495 9.452111 4.998765 8.072888 40 H 7.127028 6.506752 7.553126 2.756871 5.623704 41 H 3.366901 5.161725 4.103393 3.168193 4.521898 42 H 3.386794 7.816333 4.651668 6.930075 6.061932 43 H 2.135448 7.900988 3.968624 6.556964 4.570915 44 H 2.818345 5.160015 2.703264 3.631382 2.566313 45 H 4.112578 4.600460 3.799756 2.536910 3.068901 46 H 4.259870 7.383582 6.171600 2.653748 3.061273 47 H 4.434636 8.582863 6.759345 3.896668 2.513798 48 H 3.079030 7.835364 5.638500 3.748023 2.474128 36 37 38 39 40 36 H 0.000000 37 H 2.336623 0.000000 38 H 4.727059 2.458057 0.000000 39 H 6.291083 4.956796 4.302390 0.000000 40 H 4.746658 4.297498 4.956276 2.472720 0.000000 41 H 8.221641 8.793480 10.070429 7.341145 5.461811 42 H 11.094498 12.212369 13.881483 11.578802 9.512820 43 H 9.716367 11.121575 13.085420 11.533440 9.241209 44 H 5.987794 7.000887 8.946964 8.243586 6.076199 45 H 4.833527 5.444977 7.240891 6.599548 4.559937 46 H 5.818585 6.900643 8.477176 6.381457 4.041127 47 H 5.393742 7.007639 8.908102 7.554444 5.156251 48 H 6.714706 8.126313 9.937632 8.086871 5.700803 41 42 43 44 45 41 H 0.000000 42 H 4.287693 0.000000 43 H 4.950552 2.519184 0.000000 44 H 4.471399 5.979441 4.534726 0.000000 45 H 4.538803 7.175899 6.085609 1.772363 0.000000 46 H 3.518031 6.438079 6.084747 4.762068 4.408648 47 H 4.912255 6.911923 6.008888 4.910542 4.851432 48 H 3.563499 5.174693 4.577224 4.425594 4.754915 46 47 48 46 H 0.000000 47 H 1.776155 0.000000 48 H 1.774315 1.771402 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321106 0.0729823 0.0655299 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5316653420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4892111102 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000018 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1637 135. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 3040 2470. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000000698 0.000001664 0.000000799 2 9 -0.000000025 0.000001689 0.000001766 3 9 -0.000001405 -0.000000204 -0.000000221 4 8 -0.000001431 -0.000000155 -0.000000780 5 7 -0.000000102 0.000001566 0.000000244 6 7 0.000001211 -0.000001611 -0.000000937 7 7 0.000000335 0.000000088 0.000000311 8 7 0.000000040 0.000000365 0.000000735 9 7 0.000001454 -0.000003377 0.000001177 10 6 0.000003254 -0.000001567 0.000000603 11 6 0.000001610 -0.000001972 -0.000001420 12 6 0.000003410 0.000000486 0.000000224 13 6 -0.000000151 -0.000000912 0.000001121 14 6 -0.000001323 0.000001196 -0.000000504 15 6 -0.000001166 -0.000000613 0.000000433 16 6 -0.000000022 0.000001392 0.000000636 17 6 0.000001198 0.000001381 -0.000000612 18 6 0.000000784 -0.000000616 -0.000000006 19 6 -0.000003058 -0.000002167 -0.000007286 20 6 -0.000000517 -0.000000119 -0.000000509 21 6 0.000000471 -0.000000932 -0.000001879 22 6 0.000002861 -0.000002245 -0.000000496 23 6 -0.000000524 -0.000000933 0.000001283 24 6 0.000000113 -0.000001920 0.000000385 25 6 -0.000001233 -0.000000547 -0.000000061 26 6 -0.000000709 0.000000997 -0.000000427 27 6 -0.000000745 0.000000969 -0.000000763 28 6 -0.000000719 0.000000664 -0.000000457 29 6 -0.000000667 0.000000279 0.000001569 30 6 -0.000000160 0.000001816 -0.000000904 31 6 0.000000430 0.000001502 0.000001898 32 1 0.000001916 -0.000002241 -0.000000175 33 1 0.000001579 -0.000000052 0.000001314 34 1 0.000000035 -0.000000656 0.000000633 35 1 0.000000873 0.000001828 0.000000825 36 1 -0.000000053 0.000000843 0.000001255 37 1 0.000000349 -0.000000073 -0.000000274 38 1 0.000000889 -0.000001386 -0.000001307 39 1 -0.000001596 -0.000001838 -0.000000982 40 1 -0.000001337 -0.000000995 -0.000000707 41 1 -0.000000860 -0.000000545 -0.000000403 42 1 -0.000000464 0.000001029 0.000000164 43 1 -0.000000025 0.000001797 0.000001450 44 1 0.000001086 0.000001166 0.000000353 45 1 0.000000008 -0.000000071 0.000000748 46 1 -0.000001842 0.000000802 -0.000000352 47 1 -0.000001528 0.000002096 0.000000601 48 1 -0.000001551 0.000002134 0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007286 RMS 0.000001355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003125 RMS 0.000000603 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= 2.61D-10 DEPred=-3.20D-11 R=-8.15D+00 Trust test=-8.15D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00032 0.00249 0.00338 0.00488 0.00706 Eigenvalues --- 0.00781 0.00937 0.01139 0.01282 0.01535 Eigenvalues --- 0.01615 0.01748 0.01866 0.01949 0.02049 Eigenvalues --- 0.02083 0.02110 0.02147 0.02193 0.02201 Eigenvalues --- 0.02221 0.02226 0.02239 0.02250 0.02318 Eigenvalues --- 0.02347 0.02425 0.02453 0.02577 0.02632 Eigenvalues --- 0.03189 0.03510 0.03977 0.04395 0.04459 Eigenvalues --- 0.04817 0.05053 0.05285 0.05388 0.05518 Eigenvalues --- 0.05573 0.05787 0.06052 0.06813 0.07147 Eigenvalues --- 0.07568 0.08079 0.08729 0.09513 0.10571 Eigenvalues --- 0.12662 0.13432 0.14260 0.14718 0.15002 Eigenvalues --- 0.15608 0.15827 0.15922 0.15942 0.15977 Eigenvalues --- 0.16004 0.16053 0.16113 0.16451 0.17988 Eigenvalues --- 0.18903 0.19118 0.19771 0.20671 0.21615 Eigenvalues --- 0.21945 0.22365 0.22739 0.22771 0.23294 Eigenvalues --- 0.23663 0.23900 0.24494 0.24690 0.25072 Eigenvalues --- 0.25153 0.25444 0.26017 0.26244 0.27743 Eigenvalues --- 0.28820 0.29369 0.29890 0.30074 0.30697 Eigenvalues --- 0.31174 0.32352 0.33404 0.34103 0.34467 Eigenvalues --- 0.34602 0.34644 0.34885 0.35002 0.35323 Eigenvalues --- 0.35393 0.35504 0.35568 0.35609 0.35634 Eigenvalues --- 0.35727 0.35805 0.36364 0.36602 0.37031 Eigenvalues --- 0.37249 0.38648 0.40223 0.40882 0.42025 Eigenvalues --- 0.43037 0.43884 0.44626 0.45540 0.45845 Eigenvalues --- 0.46251 0.46542 0.47164 0.47596 0.48175 Eigenvalues --- 0.48404 0.48827 0.49312 0.50501 0.51529 Eigenvalues --- 0.52843 0.53556 0.55569 0.55960 0.60980 Eigenvalues --- 0.61539 0.68550 1.27135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 83 82 81 80 79 RFO step: Lambda=-1.89332000D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00921 0.33111 0.01056 0.67034 -0.02121 Iteration 1 RMS(Cart)= 0.00002765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19155 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04186 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71296 0.00000 -0.00001 0.00000 -0.00001 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 -0.00001 0.00000 -0.00001 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86212 0.00000 0.00000 0.00000 0.00000 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00001 0.00000 0.00001 1.95458 A16 1.90192 0.00000 -0.00001 0.00000 -0.00001 1.90191 A17 1.85912 0.00000 0.00001 0.00000 0.00001 1.85913 A18 1.93074 0.00000 -0.00001 0.00000 -0.00001 1.93073 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89752 0.00000 0.00000 0.00000 -0.00001 1.89751 A21 1.91419 0.00000 0.00001 0.00000 0.00001 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86904 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90786 0.00000 -0.00001 0.00000 -0.00001 1.90785 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92736 A27 1.94365 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88978 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92221 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92861 0.00000 -0.00001 0.00000 -0.00001 1.92860 A36 1.89896 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11024 0.00000 0.00000 0.00000 0.00000 2.11023 A44 2.24674 0.00000 0.00000 0.00000 0.00000 2.24674 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08171 0.00000 0.00000 0.00000 0.00001 2.08171 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07664 0.00000 0.00000 0.00000 0.00000 2.07665 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09506 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09202 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08148 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14110 0.00000 -0.00003 0.00000 -0.00003 3.14107 A85 3.14242 0.00000 -0.00002 0.00000 -0.00002 3.14240 D1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D2 3.12798 0.00000 -0.00001 0.00000 -0.00001 3.12797 D3 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D4 -3.11254 0.00000 0.00000 0.00000 0.00000 -3.11254 D5 1.25268 0.00000 -0.00002 0.00000 -0.00001 1.25267 D6 -0.86164 0.00000 -0.00002 0.00000 -0.00001 -0.86165 D7 -2.96206 0.00000 -0.00002 0.00000 -0.00001 -2.96207 D8 0.00542 0.00000 0.00001 0.00000 0.00001 0.00543 D9 3.08585 0.00000 0.00002 0.00000 0.00002 3.08587 D10 -0.00662 0.00000 -0.00001 0.00000 -0.00001 -0.00664 D11 -3.14157 0.00000 0.00001 0.00000 0.00001 -3.14157 D12 -3.08043 0.00000 -0.00003 0.00000 -0.00002 -3.08046 D13 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0.00001 0.00000 0.00001 3.10791 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00192 0.00000 0.00001 0.00000 0.00001 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13566 0.00000 -0.00001 0.00000 -0.00001 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13192 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.834774D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992425 7.926252 6.674474 2 9 0 -2.012815 10.810205 2.836198 3 9 0 2.405678 9.478110 -0.005481 4 8 0 1.073160 8.394343 4.464421 5 7 0 1.118387 11.165201 5.087061 6 7 0 2.145393 10.901982 5.926411 7 7 0 2.710397 12.537570 4.470291 8 7 0 -0.510279 7.358259 6.485308 9 7 0 3.788285 4.284562 11.982191 10 6 0 3.071122 11.749461 5.517609 11 6 0 1.475782 12.135518 4.227538 12 6 0 -0.105448 10.395133 5.143032 13 6 0 -0.065143 9.168714 4.190193 14 6 0 -1.364592 8.317173 4.369815 15 6 0 -1.370806 7.101478 3.431839 16 6 0 -1.497898 7.857758 5.798253 17 6 0 -2.208673 7.236051 8.038981 18 6 0 -0.890099 7.008173 7.764558 19 6 0 2.997590 4.747247 11.271080 20 6 0 0.110571 6.431330 8.681487 21 6 0 -0.107805 6.401573 10.064134 22 6 0 0.833101 5.847190 10.916916 23 6 0 2.017932 5.319332 10.391289 24 6 0 2.251962 5.351887 9.012397 25 6 0 1.301722 5.905080 8.168328 26 6 0 0.058990 9.653600 2.748378 27 6 0 1.184424 9.329539 1.992910 28 6 0 1.307920 9.805459 0.697714 29 6 0 0.345561 10.605365 0.104153 30 6 0 -0.782874 10.935018 0.846554 31 6 0 -0.904609 10.458185 2.140367 32 1 0 4.038784 11.805462 5.995638 33 1 0 0.814012 12.512968 3.461329 34 1 0 0.913095 7.954403 5.318292 35 1 0 -2.220335 8.953369 4.133341 36 1 0 -2.757003 7.022358 8.944258 37 1 0 -1.011026 6.829447 10.485054 38 1 0 0.658653 5.829542 11.986527 39 1 0 3.171177 4.943561 8.608250 40 1 0 1.476993 5.926932 7.099251 41 1 0 1.959537 8.711326 2.425277 42 1 0 0.477163 10.960381 -0.910680 43 1 0 -1.567717 11.557586 0.433983 44 1 0 -0.945206 11.045640 4.896464 45 1 0 -0.213813 10.059727 6.174862 46 1 0 -0.489624 6.482501 3.612901 47 1 0 -2.265660 6.497510 3.598669 48 1 0 -1.362903 7.423542 2.388147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899917 0.000000 3 F 8.727519 5.419659 0.000000 4 O 4.651067 4.243906 4.788547 0.000000 5 N 5.468953 3.872575 5.517008 2.840313 0.000000 6 N 5.984291 5.181557 6.105940 3.094406 1.352232 7 N 7.657993 5.287984 5.430072 4.454987 2.190501 8 N 2.553320 5.243048 7.424751 2.768526 4.370407 9 N 9.349427 12.644602 13.137307 8.987718 10.100216 10 C 7.260982 5.823966 6.008858 4.044487 2.083244 11 C 6.608350 3.982787 5.083796 3.770226 1.344628 12 C 4.095769 3.021889 5.801196 2.419254 1.447035 13 C 4.035386 2.884652 4.878972 1.403775 2.488187 14 C 2.848528 2.997896 5.891174 2.440807 3.845893 15 C 3.718142 3.810725 5.632530 2.951389 5.044768 16 C 1.733800 4.213770 7.179609 2.945738 4.276672 17 C 1.718290 6.315210 9.541092 4.988942 5.934760 18 C 2.539867 6.324924 8.794103 4.082494 5.337030 19 C 8.192383 11.533033 12.243050 7.958352 9.108437 20 C 3.986411 7.605966 9.487560 4.750120 6.028691 21 C 4.704835 8.678027 10.824964 6.059918 6.997639 22 C 6.079099 9.900947 11.617028 6.941204 7.896191 23 C 6.761244 10.172316 11.204402 6.743594 7.944696 24 C 6.292601 9.280463 9.918240 5.597339 7.105482 25 C 4.975583 7.967309 8.988683 4.468512 6.098909 26 C 5.263943 2.374410 3.622359 2.357768 2.979379 27 C 6.429022 3.622961 2.346722 2.644869 3.598303 28 C 7.599082 4.075525 1.344141 4.029198 4.599041 29 C 7.841487 3.614965 2.350916 4.942666 5.073465 30 C 6.920943 2.342438 3.607688 4.794669 4.652921 31 C 5.597124 1.355072 4.064876 3.684052 3.643541 32 H 8.058970 6.898874 6.640560 4.772346 3.124767 33 H 6.771354 3.358742 4.874683 4.246931 2.133571 34 H 4.134381 4.783027 5.735159 0.973789 3.225652 35 H 2.847534 2.274530 6.229382 3.356968 4.116898 36 H 2.454458 7.225648 10.619878 6.051564 6.860011 37 H 4.432769 8.680727 11.346392 6.560546 7.243721 38 H 6.778234 10.755104 12.655924 7.958147 8.734028 39 H 7.115189 9.726657 9.764450 5.786268 7.437843 40 H 4.914611 7.361979 7.996908 3.632290 5.622896 41 H 6.572209 4.511511 2.587583 2.245940 3.716736 42 H 8.875728 4.501293 2.595320 5.985939 6.035397 43 H 7.359355 2.554863 4.506132 5.764092 5.387045 44 H 4.133160 2.332363 6.141225 3.360035 2.075823 45 H 3.538645 3.866045 6.737704 2.712086 2.044540 46 H 4.209710 4.653214 5.518074 2.611995 5.165900 47 H 3.468439 4.386871 6.610241 3.936397 5.954362 48 H 4.613097 3.477445 4.914562 3.344813 5.238411 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463511 6.423263 0.000000 9 N 9.119310 11.211718 7.625024 0.000000 10 C 1.319968 1.359453 5.748525 9.901003 0.000000 11 C 2.203669 1.320927 5.644835 11.274742 2.087685 12 C 2.436568 3.601610 3.344877 9.963651 3.473487 13 C 3.302293 4.373930 2.956932 9.970912 4.272990 14 C 4.628631 5.867485 2.474809 10.038046 5.724822 15 C 5.747206 6.876459 3.182784 10.375922 6.759061 16 C 4.749452 6.432253 1.302665 8.885525 6.008333 17 C 6.071234 8.064669 2.305076 7.760393 7.389480 18 C 5.268277 7.374957 1.379602 6.862490 6.574182 19 C 8.195883 10.345161 6.482757 1.159722 9.063049 20 C 5.631844 7.859989 2.463301 5.387842 6.859847 21 C 6.515469 8.768341 3.726289 4.831169 7.705607 22 C 7.223446 9.478628 4.871052 3.508523 8.306507 23 C 7.149641 9.361660 5.079937 2.595355 8.136862 24 C 6.351238 8.513221 4.247550 3.509864 7.335770 25 C 5.541390 7.723326 2.868385 4.832663 6.656868 26 C 4.001428 4.279279 4.422364 11.313599 4.597196 27 C 4.343785 4.330990 5.190338 11.489892 4.673238 28 C 5.407679 4.864535 6.541474 12.805153 5.488115 29 C 6.101316 5.328135 7.210777 13.888581 6.167912 30 C 5.863513 5.282289 6.683043 13.752326 6.110266 31 C 4.881967 4.777097 5.351967 12.529900 5.373974 32 H 2.099048 2.151112 6.380547 9.615899 1.080750 33 H 3.231792 2.148228 6.121212 12.213028 3.147344 34 H 3.252167 4.995480 1.934764 8.132773 4.370271 35 H 5.106053 6.105092 3.316688 10.931868 6.142788 36 H 6.942071 8.962499 3.347690 7.717860 8.249513 37 H 6.879662 9.088951 4.065508 5.634824 8.096048 38 H 8.041458 10.281104 5.828103 3.490212 9.094634 39 H 6.614172 8.660484 4.887818 3.492647 7.475450 40 H 5.154943 7.220336 2.524851 5.646465 6.240568 41 H 4.134181 4.402955 4.941117 10.689956 4.475310 42 H 7.037913 6.035703 8.285588 14.891481 6.976687 43 H 6.662114 5.962751 7.441173 14.660994 6.884685 44 H 3.260863 3.971260 4.038610 10.877759 4.124570 45 H 2.517335 4.194791 2.735361 9.115612 3.752064 46 H 5.641583 6.902109 3.003016 9.652796 6.636844 47 H 6.653957 7.874211 3.486394 10.575010 7.729590 48 H 6.076759 6.861515 4.185446 11.332856 6.940295 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343317 1.553586 0.000000 14 C 4.761063 2.549750 1.563954 0.000000 15 C 5.837616 3.921413 2.559946 1.535497 0.000000 16 C 5.441429 2.967576 2.521359 1.506410 2.487575 17 C 7.218523 4.773874 4.810725 3.917151 4.684643 18 C 6.663150 4.354260 4.257296 3.669183 4.360302 19 C 10.320558 8.892719 8.892057 8.910694 9.277876 20 C 7.364727 5.317806 5.262686 4.931838 5.495669 21 C 8.333770 6.337648 6.493233 6.137941 6.787663 22 C 9.203471 7.409616 7.555671 7.334522 7.902962 23 C 9.205766 7.603730 7.590161 7.529056 7.943144 24 C 8.337564 6.779654 6.571971 6.589838 6.879545 25 C 7.374176 5.594026 5.324020 5.230309 5.568491 26 C 3.217939 2.512226 1.526222 2.538046 3.004124 27 C 3.598885 3.566866 2.532851 3.629331 3.682930 28 C 4.232849 4.701720 3.806331 4.779293 4.686420 29 C 4.541043 5.063389 4.350674 5.133841 5.128025 30 C 4.239550 4.382933 3.849012 4.427739 4.661051 31 C 3.582736 3.107834 2.563050 3.125053 3.626668 32 H 3.131149 4.459891 5.201375 6.633848 7.613423 33 H 1.080503 2.856354 3.533864 4.814183 5.835969 34 H 4.357531 2.650531 1.924607 2.493807 3.082595 35 H 4.878138 2.751528 2.166670 1.092228 2.154833 36 H 8.142991 5.731987 5.869760 4.953875 5.684589 37 H 8.572929 6.486247 6.781751 6.303530 7.067622 38 H 10.031697 8.262076 8.512155 8.264148 8.883648 39 H 8.590066 7.243179 6.917002 7.065323 7.216747 40 H 6.840560 5.127937 4.620601 4.608435 4.789511 41 H 3.899648 3.805990 2.724603 3.871229 3.833531 42 H 5.364651 6.107894 5.433514 6.185647 6.096195 43 H 4.897750 5.066030 4.698249 5.102186 5.374274 44 H 2.737970 1.090480 2.190018 2.810298 4.228791 45 H 3.309941 1.090374 2.180577 2.760250 4.196909 46 H 6.016411 4.218718 2.780142 2.168988 1.091969 47 H 6.795661 4.716253 3.511055 2.172042 1.092416 48 H 5.800363 4.242752 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735407 6.614060 5.702772 0.000000 20 C 3.596513 2.537574 1.474736 4.228121 0.000000 21 C 4.717051 3.035004 2.503598 3.719811 1.400103 22 C 5.972993 4.411783 3.775535 2.453635 2.420829 23 C 6.316696 5.203014 4.267147 1.435633 2.792488 24 C 5.538191 4.939118 3.764696 2.454221 2.420796 25 C 4.155488 3.756473 2.486750 3.720701 1.399683 26 C 3.866612 6.243181 5.749879 10.263729 6.751849 27 C 4.882789 7.242290 6.557766 10.505684 7.368163 28 C 6.138539 8.535952 7.911787 11.842152 8.749801 29 C 6.585626 8.990989 8.552687 12.886081 9.541931 30 C 5.873680 8.212567 7.955526 12.698471 9.081169 31 C 4.527068 6.846632 6.598054 11.454776 7.748058 32 H 6.802807 8.005341 7.101898 8.873149 7.178157 33 H 5.698871 7.611661 7.191978 11.227941 8.045570 34 H 2.460202 4.202810 3.182935 7.075780 3.778210 35 H 2.119956 4.266537 4.328863 9.791095 5.699073 36 H 3.490068 1.079748 2.208443 6.611019 2.939616 37 H 4.822921 2.753718 2.729042 4.585019 2.160864 38 H 6.859964 5.077691 4.648960 2.674670 3.403797 39 H 6.179715 5.875573 4.633400 2.675694 3.403840 40 H 3.777652 4.022563 2.686045 4.594348 2.150580 41 H 4.905039 7.145913 6.287214 9.748831 6.910659 42 H 7.650943 10.058865 9.630633 13.905066 10.613970 43 H 6.516824 8.770546 8.654111 13.589166 9.854768 44 H 3.358763 5.097521 4.952791 9.790359 6.060769 45 H 2.576699 3.927792 3.506633 8.031625 4.421951 46 H 2.771951 4.807614 4.203923 8.591826 5.104255 47 H 2.697760 4.501673 4.416738 9.467371 5.611229 48 H 3.440290 5.716852 5.413120 10.250998 6.539246 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413991 2.788852 2.407824 1.386157 0.000000 26 C 8.007733 9.045055 9.002079 7.908969 6.706090 27 C 8.682597 9.585826 9.343942 8.138461 7.062327 28 C 10.065811 10.969295 10.704898 9.479424 8.427518 29 C 10.820288 11.823442 11.686066 10.516188 9.382848 30 C 10.294252 11.397788 11.422890 10.347105 9.124374 31 C 8.937398 10.065224 10.150211 9.124858 7.869878 32 H 7.934033 8.366385 8.091692 7.344536 6.857595 33 H 9.044111 10.000937 10.060923 9.174048 8.127601 34 H 5.096718 5.982586 5.822333 4.712968 3.531779 35 H 6.793288 8.061558 8.386361 7.535072 6.162635 36 H 2.942405 4.261601 5.272021 5.280611 4.280610 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243846 9.032168 8.658312 7.400101 6.425758 42 H 11.898381 12.890440 12.725168 11.535709 10.424220 43 H 11.020691 12.176388 12.284976 11.255658 10.000230 44 H 6.998101 8.150589 8.471357 7.718913 6.494547 45 H 5.340390 6.428730 6.725347 6.024567 4.850964 46 H 6.463030 7.449957 7.320338 6.160288 4.928920 47 H 6.816729 7.973831 8.116462 7.143516 5.827433 48 H 7.844774 8.946911 8.939129 7.825580 6.543428 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384248 32 H 5.569020 5.504489 6.286941 7.056184 7.107681 33 H 3.042096 3.525292 3.900271 3.889605 3.446305 34 H 3.197065 3.608709 4.993199 5.876814 5.635319 35 H 2.757493 4.039225 4.997817 5.054431 4.098316 36 H 7.296723 8.317401 9.605973 10.030518 9.207546 37 H 8.305235 9.120689 10.489337 11.129286 10.478953 38 H 10.016307 10.601830 11.986107 12.810048 12.338675 39 H 8.136846 8.182096 9.470288 10.599990 10.572417 40 H 5.901599 6.143130 7.486737 8.491129 8.323710 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409950 3.868945 3.377690 2.162440 1.083413 44 H 2.749629 3.988854 4.923832 4.982586 4.054672 45 H 3.461236 4.469560 5.690296 6.120795 5.429626 46 H 3.332303 3.678645 4.771952 5.477851 5.250103 47 H 4.010972 4.743620 5.668205 5.992045 5.428100 48 H 2.669214 3.205919 3.957827 4.273112 3.878584 31 32 33 34 35 31 C 0.000000 32 H 6.412130 0.000000 33 H 2.986760 4.162024 0.000000 34 H 4.435333 5.005935 4.923276 0.000000 35 H 2.822685 7.125951 4.725422 3.495773 0.000000 36 H 7.844055 8.817889 8.541748 5.242705 5.211692 37 H 9.100158 8.391434 9.217695 5.627006 6.805714 38 H 10.991588 9.111952 10.833805 7.003223 8.928572 39 H 9.426379 7.393522 9.452140 4.998792 8.072903 40 H 7.127048 6.506755 7.553138 2.756888 5.623715 41 H 3.366901 5.161824 4.103427 3.168202 4.521880 42 H 3.386795 7.816428 4.651715 6.930082 6.061909 43 H 2.135448 7.901032 3.968653 6.556968 4.570897 44 H 2.818302 5.160007 2.703242 3.631387 2.566303 45 H 4.112557 4.600467 3.799748 2.536932 3.068871 46 H 4.259886 7.383620 6.171627 2.653766 3.061275 47 H 4.434642 8.582881 6.759363 3.896682 2.513796 48 H 3.079040 7.835398 5.638523 3.748031 2.474118 36 37 38 39 40 36 H 0.000000 37 H 2.336601 0.000000 38 H 4.727041 2.458059 0.000000 39 H 6.291074 4.956791 4.302383 0.000000 40 H 4.746654 4.297492 4.956272 2.472722 0.000000 41 H 8.221646 8.793504 10.070475 7.341203 5.461842 42 H 11.094487 12.212374 13.881513 11.578854 9.512847 43 H 9.716350 11.121566 13.085430 11.533476 9.241229 44 H 5.987824 7.000925 8.947013 8.243623 6.076223 45 H 4.833526 5.444999 7.240933 6.599597 4.559968 46 H 5.818575 6.900632 8.477176 6.381482 4.041148 47 H 5.393719 7.007610 8.908084 7.554459 5.156266 48 H 6.714689 8.126295 9.937627 8.086895 5.700820 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950553 2.519188 0.000000 44 H 4.471389 5.979408 4.534682 0.000000 45 H 4.538835 7.175899 6.085583 1.772361 0.000000 46 H 3.518025 6.438079 6.084759 4.762072 4.408658 47 H 4.912242 6.911912 6.008888 4.910536 4.851416 48 H 3.563478 5.174682 4.577229 4.425576 4.754902 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321112 0.0729818 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5291227457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4866686728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000033 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3154 1613. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3140 1519. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000195 0.000001554 0.000001009 2 9 0.000000224 0.000001716 0.000001136 3 9 -0.000001162 -0.000000074 -0.000000437 4 8 -0.000000351 -0.000000177 -0.000000223 5 7 0.000001212 -0.000000403 0.000000210 6 7 0.000001422 -0.000001031 0.000000028 7 7 0.000001956 -0.000001534 -0.000000177 8 7 -0.000000249 0.000000160 0.000000013 9 7 -0.000000058 -0.000002956 -0.000002043 10 6 0.000001644 -0.000001296 -0.000000335 11 6 0.000001438 0.000000017 0.000000324 12 6 0.000000728 0.000000295 0.000000504 13 6 -0.000000116 0.000000367 0.000000140 14 6 -0.000000423 0.000001176 0.000000548 15 6 -0.000001367 0.000001293 0.000000225 16 6 -0.000000408 0.000000848 0.000000390 17 6 0.000000096 0.000000824 0.000000620 18 6 -0.000000172 0.000000301 0.000000150 19 6 -0.000000205 -0.000002511 -0.000001378 20 6 -0.000000087 -0.000000545 -0.000000323 21 6 0.000000346 -0.000000634 -0.000000111 22 6 0.000000130 -0.000001142 -0.000000663 23 6 -0.000000161 -0.000001752 -0.000001019 24 6 -0.000000494 -0.000001748 -0.000001235 25 6 -0.000000617 -0.000000989 -0.000000803 26 6 -0.000000363 0.000000598 0.000000302 27 6 -0.000000705 0.000000230 0.000000004 28 6 -0.000000842 0.000000470 -0.000000200 29 6 -0.000000603 0.000000946 0.000000446 30 6 -0.000000184 0.000001386 0.000000892 31 6 0.000000264 0.000001218 0.000000496 32 1 0.000001886 -0.000002129 -0.000000607 33 1 0.000001399 0.000000119 0.000000547 34 1 -0.000000297 -0.000000295 -0.000000286 35 1 -0.000000178 0.000001584 0.000000892 36 1 0.000000314 0.000001033 0.000000618 37 1 0.000000762 -0.000000175 0.000000112 38 1 0.000000686 -0.000001277 -0.000000588 39 1 -0.000000858 -0.000002050 -0.000001538 40 1 -0.000000835 -0.000000918 -0.000000821 41 1 -0.000000808 -0.000000289 -0.000000443 42 1 -0.000000693 0.000001112 0.000000428 43 1 0.000000032 0.000001878 0.000001129 44 1 0.000001205 0.000000833 0.000000926 45 1 0.000001077 0.000000098 0.000000444 46 1 -0.000001613 0.000000747 -0.000000091 47 1 -0.000001637 0.000001701 0.000000454 48 1 -0.000001529 0.000001425 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002956 RMS 0.000000960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001045 RMS 0.000000150 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= -3.92D-10 DEPred=-2.83D-10 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00000 0.00016 0.00263 0.00306 0.00535 Eigenvalues --- 0.00705 0.00903 0.00982 0.01221 0.01537 Eigenvalues --- 0.01713 0.01832 0.01851 0.01984 0.02021 Eigenvalues --- 0.02075 0.02149 0.02162 0.02171 0.02190 Eigenvalues --- 0.02196 0.02213 0.02238 0.02245 0.02275 Eigenvalues --- 0.02317 0.02419 0.02519 0.02562 0.02759 Eigenvalues --- 0.03110 0.03517 0.03685 0.04273 0.04482 Eigenvalues --- 0.04906 0.05082 0.05241 0.05476 0.05563 Eigenvalues --- 0.05694 0.06088 0.06288 0.06707 0.07172 Eigenvalues --- 0.07852 0.08401 0.09200 0.09404 0.11314 Eigenvalues --- 0.12899 0.14086 0.14364 0.14547 0.14932 Eigenvalues --- 0.15554 0.15729 0.15901 0.15934 0.15978 Eigenvalues --- 0.16002 0.16049 0.16095 0.16340 0.17747 Eigenvalues --- 0.19062 0.19382 0.19854 0.20710 0.21236 Eigenvalues --- 0.21799 0.22003 0.22265 0.22882 0.23315 Eigenvalues --- 0.23913 0.24205 0.24469 0.24922 0.25065 Eigenvalues --- 0.25197 0.25635 0.26506 0.27292 0.28100 Eigenvalues --- 0.28917 0.29109 0.29558 0.30077 0.31294 Eigenvalues --- 0.32500 0.33737 0.34155 0.34552 0.34605 Eigenvalues --- 0.34712 0.34796 0.35233 0.35271 0.35431 Eigenvalues --- 0.35507 0.35560 0.35597 0.35657 0.35696 Eigenvalues --- 0.35739 0.36157 0.36378 0.36675 0.38076 Eigenvalues --- 0.38493 0.39103 0.40710 0.41397 0.42418 Eigenvalues --- 0.43573 0.43739 0.44483 0.45518 0.46209 Eigenvalues --- 0.46564 0.47304 0.47375 0.47971 0.48240 Eigenvalues --- 0.49078 0.49342 0.50409 0.51068 0.52837 Eigenvalues --- 0.53409 0.54002 0.55856 0.56510 0.62083 Eigenvalues --- 0.62329 0.69646 1.28894 Eigenvalue 1 is 2.74D-07 Eigenvector: D74 D73 D5 D76 D75 1 0.31647 0.31592 0.23071 0.21353 0.21298 D6 D7 A84 D66 D72 1 0.21201 0.19128 -0.15073 -0.14747 0.14476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 84 83 82 81 80 RFO step: Lambda=-1.24766382D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.37474 0.08873 0.43575 0.00756 0.09323 Iteration 1 RMS(Cart)= 0.00007026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 -0.00001 -0.00001 2.56071 R4 2.54006 0.00000 0.00000 0.00001 0.00001 2.54007 R5 2.65275 0.00000 0.00000 0.00001 0.00001 2.65276 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 -0.00002 -0.00001 2.54096 R9 2.73450 0.00000 0.00000 -0.00001 -0.00001 2.73449 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95544 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00001 0.00001 2.84671 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 -0.00001 -0.00001 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 -0.00001 -0.00001 1.56307 A2 1.86212 0.00000 0.00000 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0.00000 0.00003 0.00003 -0.00866 D124 -3.13976 0.00000 0.00000 -0.00003 -0.00003 -3.13979 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-3.460128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992405 7.926360 6.674515 2 9 0 -2.012863 10.810136 2.836147 3 9 0 2.405698 9.478090 -0.005453 4 8 0 1.073170 8.394430 4.464462 5 7 0 1.118338 11.165253 5.087079 6 7 0 2.145311 10.902007 5.926463 7 7 0 2.710425 12.537528 4.470306 8 7 0 -0.510282 7.358273 6.485312 9 7 0 3.788264 4.284422 11.982129 10 6 0 3.071091 11.749430 5.517652 11 6 0 1.475797 12.135518 4.227537 12 6 0 -0.105505 10.395204 5.143015 13 6 0 -0.065160 9.168764 4.190209 14 6 0 -1.364587 8.317191 4.369819 15 6 0 -1.370737 7.101482 3.431857 16 6 0 -1.497897 7.857797 5.798268 17 6 0 -2.208646 7.236145 8.039013 18 6 0 -0.890082 7.008222 7.764577 19 6 0 2.997580 4.747138 11.271025 20 6 0 0.110580 6.431345 8.681492 21 6 0 -0.107795 6.401543 10.064140 22 6 0 0.833100 5.847110 10.916902 23 6 0 2.017931 5.319264 10.391255 24 6 0 2.251973 5.351883 9.012365 25 6 0 1.301736 5.905114 8.168318 26 6 0 0.058990 9.653624 2.748391 27 6 0 1.184445 9.329574 1.992947 28 6 0 1.307928 9.805445 0.697731 29 6 0 0.345541 10.605284 0.104127 30 6 0 -0.782904 10.934939 0.846511 31 6 0 -0.904626 10.458163 2.140347 32 1 0 4.038745 11.805394 5.995707 33 1 0 0.814054 12.512988 3.461315 34 1 0 0.913060 7.954417 5.318287 35 1 0 -2.220345 8.953356 4.133316 36 1 0 -2.756971 7.022499 8.944303 37 1 0 -1.011002 6.829423 10.485082 38 1 0 0.658648 5.829436 11.986512 39 1 0 3.171195 4.943589 8.608201 40 1 0 1.477025 5.927030 7.099246 41 1 0 1.959570 8.711390 2.425335 42 1 0 0.477125 10.960247 -0.910727 43 1 0 -1.567772 11.557451 0.433904 44 1 0 -0.945227 11.045732 4.896386 45 1 0 -0.213938 10.059824 6.174848 46 1 0 -0.489560 6.482516 3.612974 47 1 0 -2.265593 6.497510 3.598656 48 1 0 -1.362787 7.423529 2.388159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899871 0.000000 3 F 8.727505 5.419660 0.000000 4 O 4.651056 4.243895 4.788537 0.000000 5 N 5.468874 3.872624 5.517036 2.840273 0.000000 6 N 5.984160 5.181593 6.105978 3.094330 1.352235 7 N 7.657916 5.288081 5.430049 4.454874 2.190500 8 N 2.553322 5.243044 7.424728 2.768533 4.370418 9 N 9.349435 12.644643 13.137267 8.987726 10.100300 10 C 7.260866 5.824030 6.008861 4.044370 2.083243 11 C 6.608293 3.982882 5.083782 3.770143 1.344620 12 C 4.095714 3.021891 5.801203 2.419257 1.447029 13 C 4.035357 2.884637 4.878975 1.403782 2.488174 14 C 2.848537 2.997864 5.891158 2.440816 3.845886 15 C 3.718207 3.810684 5.632480 2.951384 5.044748 16 C 1.733801 4.213746 7.179594 2.945742 4.276650 17 C 1.718292 6.315185 9.541065 4.988923 5.934697 18 C 2.539876 6.324920 8.794076 4.082486 5.337008 19 C 8.192391 11.533067 12.243005 7.958353 9.108509 20 C 3.986420 7.605977 9.487530 4.750118 6.028703 21 C 4.704849 8.678068 10.824947 6.059923 6.997676 22 C 6.079112 9.900996 11.617009 6.941214 7.896255 23 C 6.761255 10.172346 11.204362 6.743596 7.944755 24 C 6.292612 9.280464 9.918177 5.597328 7.105509 25 C 4.975593 7.967299 8.988627 4.468499 6.098912 26 C 5.263924 2.374404 3.622362 2.357759 2.979379 27 C 6.429010 3.622958 2.346724 2.644856 3.598297 28 C 7.599063 4.075521 1.344146 4.029185 4.599064 29 C 7.841461 3.614964 2.350919 4.942655 5.073518 30 C 6.920916 2.342440 3.607691 4.794660 4.652975 31 C 5.597100 1.355068 4.064879 3.684044 3.643567 32 H 8.058830 6.898936 6.640564 4.772213 3.124766 33 H 6.771332 3.358869 4.874671 4.246877 2.133562 34 H 4.134343 4.783009 5.735133 0.973788 3.225687 35 H 2.847541 2.274496 6.229368 3.356978 4.116911 36 H 2.454452 7.225612 10.619850 6.051541 6.859928 37 H 4.432792 8.680784 11.346391 6.560555 7.243752 38 H 6.778244 10.755163 12.655910 7.958156 8.734096 39 H 7.115197 9.726636 9.764360 5.786241 7.437851 40 H 4.914623 7.361933 7.996825 3.632251 5.622851 41 H 6.572203 4.511510 2.587583 2.245931 3.716718 42 H 8.875697 4.501292 2.595324 5.985928 6.035466 43 H 7.359323 2.554869 4.506134 5.764085 5.387118 44 H 4.133178 2.332367 6.141191 3.360043 2.075801 45 H 3.538532 3.866009 6.737732 2.712122 2.044547 46 H 4.209745 4.653193 5.518061 2.612005 5.165882 47 H 3.468541 4.386803 6.610176 3.936402 5.954344 48 H 4.613171 3.477413 4.914476 3.344783 5.238382 6 7 8 9 10 6 N 0.000000 7 N 2.261565 0.000000 8 N 4.463467 6.423230 0.000000 9 N 9.119365 11.211735 7.625028 0.000000 10 C 1.319970 1.359453 5.748466 9.901017 0.000000 11 C 2.203667 1.320929 5.644831 11.274791 2.087684 12 C 2.436557 3.601604 3.344930 9.963763 3.473477 13 C 3.302256 4.373888 2.956942 9.970942 4.272940 14 C 4.628586 5.867459 2.474807 10.038046 5.724774 15 C 5.747142 6.876398 3.182752 10.375850 6.758979 16 C 4.749380 6.432211 1.302665 8.885530 6.008261 17 C 6.071108 8.064589 2.305069 7.760397 7.389359 18 C 5.268191 7.374897 1.379603 6.862489 6.574087 19 C 8.195921 10.345164 6.482759 1.159723 9.063046 20 C 5.631797 7.859946 2.463306 5.387841 6.859777 21 C 6.515446 8.768333 3.726304 4.831165 7.705568 22 C 7.223459 9.478641 4.871065 3.508518 8.306496 23 C 7.149658 9.361652 5.079942 2.595353 8.136842 24 C 6.351224 8.513165 4.247546 3.509866 7.335706 25 C 5.541342 7.723252 2.868377 4.832661 6.656777 26 C 4.001417 4.279252 4.422361 11.313607 4.597169 27 C 4.343773 4.330923 5.190325 11.489873 4.673188 28 C 5.407707 4.864524 6.541454 12.805131 5.488120 29 C 6.101378 5.328204 7.210758 13.888576 6.167977 30 C 5.863569 5.282378 6.683034 13.752343 6.110338 31 C 4.881986 4.777139 5.351966 12.529923 5.374001 32 H 2.099046 2.151117 6.380457 9.615873 1.080751 33 H 3.231788 2.148228 6.121234 12.213087 3.147341 34 H 3.252169 4.995448 1.934744 8.132800 4.370236 35 H 5.106033 6.105108 3.316699 10.931889 6.142778 36 H 6.941924 8.962400 3.347685 7.717872 8.249371 37 H 6.879626 9.088950 4.065534 5.634814 8.096006 38 H 8.041476 10.281130 5.828116 3.490212 9.094633 39 H 6.614145 8.660393 4.887804 3.492658 7.475359 40 H 5.154845 7.220200 2.524829 5.646462 6.240419 41 H 4.134151 4.402843 4.941103 10.689924 4.475220 42 H 7.037997 6.035806 8.285564 14.891474 6.976785 43 H 6.662192 5.962890 7.441164 14.661022 6.884795 44 H 3.260850 3.971246 4.038715 10.877914 4.124558 45 H 2.517345 4.194804 2.735431 9.115778 3.752079 46 H 5.641514 6.902035 3.002949 9.652676 6.636748 47 H 6.653898 7.874157 3.486375 10.574949 7.729516 48 H 6.076690 6.861442 4.185414 11.332766 6.940204 11 12 13 14 15 11 C 0.000000 12 C 2.523353 0.000000 13 C 3.343287 1.553584 0.000000 14 C 4.761056 2.549757 1.563953 0.000000 15 C 5.837583 3.921413 2.559938 1.535499 0.000000 16 C 5.441410 2.967582 2.521353 1.506413 2.487585 17 C 7.218471 4.773852 4.810701 3.917152 4.684667 18 C 6.663122 4.354285 4.257293 3.669187 4.360297 19 C 10.320596 8.892822 8.892081 8.910691 9.277805 20 C 7.364721 5.317865 5.262696 4.931842 5.495639 21 C 8.333797 6.337729 6.493258 6.137958 6.787644 22 C 9.203517 7.409717 7.555703 7.334536 7.902926 23 C 9.205794 7.603826 7.590184 7.529056 7.943084 24 C 8.337549 6.779724 6.571976 6.589825 6.879476 25 C 7.374143 5.594076 5.324018 5.230295 5.568435 26 C 3.217920 2.512215 1.526217 2.538041 3.004109 27 C 3.598833 3.566857 2.532851 3.629326 3.682908 28 C 4.232841 4.701718 3.806328 4.779274 4.686374 29 C 4.541101 5.063395 4.350670 5.133813 5.127965 30 C 4.239629 4.382936 3.849006 4.427715 4.661004 31 C 3.582777 3.107825 2.563042 3.125039 3.626647 32 H 3.131151 4.459879 5.201315 6.633783 7.613318 33 H 1.080501 2.856346 3.533856 4.814205 5.835973 34 H 4.357523 2.650592 1.924608 2.493768 3.082507 35 H 4.878166 2.751540 2.166671 1.092228 2.154835 36 H 8.142922 5.731946 5.869729 4.953874 5.684624 37 H 8.572962 6.486324 6.781782 6.303564 7.067631 38 H 10.031754 8.262180 8.512188 8.264165 8.883615 39 H 8.590020 7.243231 6.916991 7.065295 7.216660 40 H 6.840470 5.127945 4.620571 4.608406 4.789449 41 H 3.899566 3.805989 2.724610 3.871231 3.833514 42 H 5.364733 6.107906 5.433509 6.185613 6.096121 43 H 4.897870 5.066041 4.698244 5.102156 5.374217 44 H 2.737947 1.090480 2.190026 2.810351 4.228831 45 H 3.309944 1.090375 2.180577 2.760235 4.196900 46 H 6.016373 4.218726 2.780152 2.168990 1.091968 47 H 6.795633 4.716253 3.511045 2.172036 1.092416 48 H 5.800320 4.242741 2.824370 2.173847 1.092284 16 17 18 19 20 16 C 0.000000 17 C 2.431575 0.000000 18 C 2.226564 1.365970 0.000000 19 C 7.735411 6.614064 5.702771 0.000000 20 C 3.596519 2.537577 1.474736 4.228120 0.000000 21 C 4.717068 3.035009 2.503603 3.719808 1.400104 22 C 5.973008 4.411789 3.775538 2.453633 2.420830 23 C 6.316702 5.203021 4.267149 1.435631 2.792489 24 C 5.538190 4.939128 3.764697 2.454219 2.420801 25 C 4.155484 3.756480 2.486749 3.720697 1.399684 26 C 3.866605 6.243161 5.749870 10.263732 6.751846 27 C 4.882781 7.242267 6.557748 10.505661 7.368145 28 C 6.138522 8.535925 7.911764 11.842125 8.749779 29 C 6.585604 8.990961 8.552667 12.886069 9.541916 30 C 5.873663 8.212546 7.955516 12.698481 9.081168 31 C 4.527058 6.846614 6.598050 11.454793 7.748063 32 H 6.802713 8.005188 7.101767 8.873104 7.178044 33 H 5.698883 7.611643 7.191981 11.227991 8.045589 34 H 2.460168 4.202774 3.182914 7.075800 3.778210 35 H 2.119964 4.266547 4.328880 9.791113 5.699093 36 H 3.490062 1.079748 2.208445 6.611033 2.939623 37 H 4.822950 2.753730 2.729055 4.585013 2.160868 38 H 6.859978 5.077692 4.648961 2.674676 3.403796 39 H 6.179705 5.875583 4.633399 2.675698 3.403843 40 H 3.777640 4.022576 2.686045 4.594341 2.150583 41 H 4.905035 7.145890 6.287193 9.748794 6.910634 42 H 7.650915 10.058834 9.630610 13.905052 10.613951 43 H 6.516803 8.770524 8.654104 13.589186 9.854773 44 H 3.358833 5.097577 4.952883 9.790507 6.060885 45 H 2.576681 3.927739 3.506662 8.031780 4.422040 46 H 2.771940 4.807602 4.203878 8.591706 5.104181 47 H 2.697782 4.501732 4.416758 9.467314 5.611221 48 H 3.440303 5.716882 5.413114 10.250911 6.539212 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407704 1.399554 0.000000 24 C 2.788641 2.426049 1.398992 0.000000 25 C 2.413992 2.788852 2.407821 1.386157 0.000000 26 C 8.007748 9.045073 9.002082 7.908951 6.706068 27 C 8.682593 9.585821 9.343921 8.138419 7.062287 28 C 10.065805 10.969290 10.704874 9.479376 8.427472 29 C 10.820296 11.823452 11.686055 10.516149 9.382808 30 C 10.294277 11.397817 11.422899 10.347085 9.124348 31 C 8.937427 10.065258 10.150226 9.124847 7.869861 32 H 7.933949 8.366329 8.091626 7.344425 6.857460 33 H 9.044162 10.001003 10.060966 9.174049 8.127589 34 H 5.096732 5.982610 5.822351 4.712969 3.531768 35 H 6.793328 8.061596 8.386382 7.535075 6.162635 36 H 2.942406 4.261607 5.272036 5.280635 4.280631 37 H 1.084462 2.133569 3.385826 3.872858 3.401543 38 H 2.147150 1.083887 2.157028 3.407681 3.872711 39 H 3.872616 3.407805 2.156485 1.083984 2.147768 40 H 3.395204 3.872405 3.391059 2.142746 1.083569 41 H 8.243830 9.032150 8.658279 7.400050 6.425713 42 H 11.898387 12.890449 12.725154 11.535665 10.424174 43 H 11.020725 12.176429 12.284994 11.255644 10.000207 44 H 6.998248 8.150750 8.471501 7.719021 6.494639 45 H 5.340495 6.428866 6.725491 6.024693 4.851062 46 H 6.462960 7.449868 7.320229 6.160175 4.928823 47 H 6.816728 7.973809 8.116417 7.143466 5.827399 48 H 7.844753 8.946869 8.939056 7.825491 6.543356 26 27 28 29 30 26 C 0.000000 27 C 1.393684 0.000000 28 C 2.405847 1.385382 0.000000 29 C 2.824872 2.428752 1.385025 0.000000 30 C 2.442889 2.786032 2.381064 1.390393 0.000000 31 C 1.394832 2.379004 2.720767 2.393899 1.384249 32 H 5.568987 5.504434 6.286947 7.056254 7.107756 33 H 3.042096 3.525255 3.900268 3.889672 3.446406 34 H 3.197046 3.608684 4.993172 5.876788 5.635299 35 H 2.757492 4.039223 4.997800 5.054404 4.098292 36 H 7.296697 8.317375 9.605943 10.030486 9.207517 37 H 8.305262 9.120697 10.489346 11.129311 10.478995 38 H 10.016330 10.601829 11.986108 12.810067 12.338714 39 H 8.136806 8.182031 9.470214 10.599924 10.572370 40 H 5.901547 6.143061 7.486661 8.491054 8.323649 41 H 2.145780 1.081633 2.146208 3.402929 3.867560 42 H 3.907844 3.404514 2.147309 1.083163 2.162451 43 H 3.409951 3.868947 3.377688 2.162439 1.083413 44 H 2.749600 3.988817 4.923791 4.982552 4.054641 45 H 3.461227 4.469569 5.690307 6.120800 5.429616 46 H 3.332316 3.678657 4.771945 5.477829 5.250089 47 H 4.010946 4.743591 5.668144 5.991958 5.428025 48 H 2.669184 3.205869 3.957750 4.273026 3.878524 31 32 33 34 35 31 C 0.000000 32 H 6.412156 0.000000 33 H 2.986825 4.162026 0.000000 34 H 4.435316 5.005879 4.923283 0.000000 35 H 2.822674 7.125927 4.725479 3.495750 0.000000 36 H 7.844029 8.817713 8.541712 5.242670 5.211696 37 H 9.100202 8.391348 9.217757 5.627023 6.805772 38 H 10.991629 9.111908 10.833882 7.003248 8.928615 39 H 9.426345 7.393385 9.452108 4.998779 8.072889 40 H 7.126998 6.506564 7.553073 2.756840 5.623694 41 H 3.366905 5.161723 4.103366 3.168180 4.521884 42 H 3.386794 7.816536 4.651804 6.930055 6.061874 43 H 2.135450 7.901149 3.968799 6.556949 4.570866 44 H 2.818268 5.159997 2.703209 3.631454 2.566367 45 H 4.112532 4.600481 3.799743 2.537037 3.068843 46 H 4.259892 7.383494 6.171629 2.653664 3.061278 47 H 4.434599 8.582783 6.759369 3.896607 2.513779 48 H 3.079014 7.835285 5.638519 3.747930 2.474136 36 37 38 39 40 36 H 0.000000 37 H 2.336597 0.000000 38 H 4.727038 2.458047 0.000000 39 H 6.291103 4.956795 4.302394 0.000000 40 H 4.746684 4.297497 4.956272 2.472714 0.000000 41 H 8.221621 8.793499 10.070459 7.341131 5.461772 42 H 11.094451 12.212399 13.881532 11.578781 9.512767 43 H 9.716321 11.121620 13.085483 11.533435 9.241169 44 H 5.987859 7.001079 8.947181 8.243704 6.076266 45 H 4.833450 5.445082 7.241065 6.599712 4.560028 46 H 5.818574 6.900588 8.477089 6.381357 4.041053 47 H 5.393794 7.007641 8.908065 7.554394 5.156236 48 H 6.714731 8.126308 9.937591 8.086781 5.700735 41 42 43 44 45 41 H 0.000000 42 H 4.287693 0.000000 43 H 4.950555 2.519183 0.000000 44 H 4.471364 5.979377 4.534663 0.000000 45 H 4.538861 7.175911 6.085573 1.772361 0.000000 46 H 3.518039 6.438045 6.084734 4.762113 4.408662 47 H 4.912224 6.911805 6.008795 4.910580 4.851405 48 H 3.563428 5.174581 4.577165 4.425598 4.754884 46 47 48 46 H 0.000000 47 H 1.776154 0.000000 48 H 1.774317 1.771405 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321121 0.0729817 0.0655300 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5323336304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4898794576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000122 0.000025 -0.000019 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2732 2589. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1637 135. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002525 0.000000092 0.000001481 2 9 -0.000000816 0.000004624 0.000002032 3 9 -0.000004305 0.000001329 0.000001593 4 8 -0.000006274 0.000000185 0.000000622 5 7 0.000004921 -0.000007047 0.000007260 6 7 0.000003484 0.000001461 -0.000003199 7 7 0.000001501 -0.000003553 0.000000300 8 7 0.000000293 0.000001280 -0.000000721 9 7 -0.000001492 -0.000002158 -0.000003346 10 6 0.000000376 -0.000002055 0.000002241 11 6 0.000002907 0.000006399 -0.000001916 12 6 -0.000002022 0.000001467 0.000001500 13 6 0.000004635 -0.000000611 -0.000001693 14 6 0.000001393 0.000000007 0.000001218 15 6 -0.000003110 0.000001735 0.000001840 16 6 -0.000000337 0.000000230 -0.000001005 17 6 -0.000001383 0.000002788 0.000002261 18 6 -0.000002774 -0.000000553 -0.000002108 19 6 0.000002136 -0.000004010 0.000001291 20 6 0.000001963 0.000000033 -0.000000526 21 6 0.000000026 -0.000000848 -0.000000930 22 6 0.000001909 -0.000000145 -0.000002329 23 6 -0.000001207 -0.000001043 -0.000001639 24 6 -0.000002157 -0.000000956 0.000000813 25 6 -0.000000687 0.000000035 -0.000001186 26 6 0.000000111 0.000001961 -0.000002327 27 6 -0.000001822 0.000000129 -0.000000643 28 6 0.000003259 -0.000002462 -0.000001928 29 6 -0.000000385 0.000002675 -0.000000095 30 6 -0.000001198 0.000001208 0.000002182 31 6 0.000000593 -0.000002266 -0.000002771 32 1 0.000001427 -0.000001323 -0.000001365 33 1 0.000001323 -0.000000083 -0.000000854 34 1 0.000001326 0.000000424 0.000001634 35 1 0.000000318 0.000001406 0.000001534 36 1 0.000000533 0.000000292 0.000001022 37 1 0.000000037 -0.000000810 -0.000000490 38 1 0.000001253 -0.000002316 -0.000000704 39 1 -0.000001265 -0.000002507 -0.000001023 40 1 -0.000001847 -0.000001576 -0.000001258 41 1 -0.000001307 0.000000495 -0.000000429 42 1 -0.000000266 0.000001098 0.000000544 43 1 -0.000000041 0.000002204 0.000001230 44 1 -0.000001301 -0.000001484 0.000000695 45 1 0.000002378 0.000001180 0.000000122 46 1 -0.000001085 0.000000633 -0.000000408 47 1 -0.000001936 0.000001010 0.000000095 48 1 -0.000001611 0.000001425 0.000001384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007260 RMS 0.000002070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005856 RMS 0.000001094 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= 1.31D-09 DEPred=-3.46D-11 R=-3.80D+01 Trust test=-3.80D+01 RLast= 4.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00021 0.00256 0.00452 0.00477 Eigenvalues --- 0.00726 0.00865 0.01059 0.01222 0.01388 Eigenvalues --- 0.01680 0.01784 0.01928 0.01953 0.02028 Eigenvalues --- 0.02089 0.02144 0.02157 0.02176 0.02187 Eigenvalues --- 0.02206 0.02217 0.02235 0.02243 0.02279 Eigenvalues --- 0.02317 0.02365 0.02442 0.02560 0.02690 Eigenvalues --- 0.02925 0.03632 0.03894 0.04271 0.04462 Eigenvalues --- 0.04964 0.05154 0.05233 0.05323 0.05577 Eigenvalues --- 0.05599 0.05968 0.06068 0.06598 0.07156 Eigenvalues --- 0.08234 0.08291 0.08912 0.09237 0.11199 Eigenvalues --- 0.12427 0.12925 0.14117 0.14326 0.14821 Eigenvalues --- 0.15458 0.15765 0.15854 0.15941 0.15986 Eigenvalues --- 0.16007 0.16018 0.16053 0.16293 0.17480 Eigenvalues --- 0.18501 0.19421 0.20191 0.20658 0.21057 Eigenvalues --- 0.21868 0.22072 0.22407 0.22865 0.23190 Eigenvalues --- 0.23661 0.24311 0.24501 0.24676 0.24846 Eigenvalues --- 0.25103 0.25193 0.25917 0.26310 0.27727 Eigenvalues --- 0.28475 0.28769 0.29545 0.29920 0.30625 Eigenvalues --- 0.32743 0.33651 0.33827 0.34344 0.34535 Eigenvalues --- 0.34690 0.34889 0.35067 0.35119 0.35354 Eigenvalues --- 0.35486 0.35533 0.35570 0.35643 0.35675 Eigenvalues --- 0.35708 0.36159 0.36442 0.36624 0.37604 Eigenvalues --- 0.37778 0.38512 0.39968 0.41462 0.41747 Eigenvalues --- 0.43159 0.43588 0.44375 0.44754 0.46013 Eigenvalues --- 0.46551 0.47143 0.47297 0.47837 0.48065 Eigenvalues --- 0.48384 0.48896 0.49511 0.50391 0.51384 Eigenvalues --- 0.52925 0.53363 0.55717 0.56677 0.61704 Eigenvalues --- 0.62447 0.68243 1.28341 Eigenvalue 1 is 3.38D-07 Eigenvector: D63 D65 D67 D76 D75 1 -0.33352 -0.30523 -0.30080 0.27571 0.26005 D74 D64 D73 D7 D18 1 0.20408 -0.20226 0.18841 0.17582 -0.17399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 85 84 83 82 81 RFO step: Lambda=-6.38145970D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01054 0.47751 0.08785 0.45662 -0.03253 Iteration 1 RMS(Cart)= 0.00006817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00001 0.00000 0.00001 2.56071 R4 2.54007 0.00000 -0.00001 0.00000 -0.00001 2.54006 R5 2.65276 0.00000 -0.00001 0.00000 -0.00001 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54096 0.00001 0.00001 0.00000 0.00002 2.54098 R9 2.73449 0.00000 0.00001 0.00000 0.00001 2.73450 R10 2.49438 0.00000 0.00000 0.00000 -0.00001 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00001 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84671 0.00000 -0.00001 0.00000 -0.00001 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00001 0.00000 0.00001 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00001 0.00000 0.00001 1.56308 A2 1.86212 0.00000 0.00001 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0.00000 0.00001 3.13909 D87 -3.11556 0.00000 -0.00002 0.00000 -0.00002 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13852 0.00000 0.00001 0.00000 0.00001 3.13853 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00670 0.00000 -0.00001 0.00000 -0.00001 0.00669 D92 -3.13100 0.00000 -0.00003 0.00000 -0.00003 -3.13103 D93 3.14105 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00235 0.00000 0.00001 0.00000 0.00001 0.00237 D95 -0.00443 0.00000 0.00001 0.00000 0.00002 -0.00441 D96 3.14006 0.00000 0.00002 0.00000 0.00003 3.14009 D97 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D98 -3.13552 0.00000 0.00002 0.00000 0.00002 -3.13550 D99 3.13866 0.00000 -0.00002 0.00000 -0.00002 3.13864 D100 0.00318 0.00000 0.00001 0.00000 0.00001 0.00318 D101 -3.10913 0.00000 0.00003 0.00000 0.00004 -3.10910 D102 0.02649 0.00000 0.00001 0.00000 0.00001 0.02649 D103 0.00150 0.00000 0.00002 0.00000 0.00002 0.00152 D104 3.13711 0.00000 -0.00001 0.00000 -0.00001 3.13711 D105 -0.02298 0.00000 0.00002 0.00000 0.00002 -0.02297 D106 3.10795 0.00000 -0.00004 0.00000 -0.00004 3.10791 D107 -3.13282 0.00000 0.00003 0.00000 0.00003 -3.13279 D108 -0.00189 0.00000 -0.00003 0.00000 -0.00003 -0.00191 D109 3.13957 0.00000 -0.00002 0.00000 -0.00002 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00001 0.00000 0.00001 0.00400 D112 -3.13570 0.00000 0.00003 0.00000 0.00003 -3.13567 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00094 0.00000 -0.00002 0.00000 -0.00002 -0.00096 D116 3.13986 0.00000 -0.00002 0.00000 -0.00002 3.13984 D117 0.00059 0.00000 0.00001 0.00000 0.00001 0.00060 D118 3.14120 0.00000 -0.00001 0.00000 -0.00001 3.14120 D119 -3.14021 0.00000 0.00001 0.00000 0.00001 -3.14020 D120 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D121 3.13197 0.00000 -0.00004 0.00000 -0.00005 3.13193 D122 0.00085 0.00000 0.00001 0.00000 0.00001 0.00086 D123 -0.00866 0.00000 -0.00003 0.00000 -0.00003 -0.00869 D124 -3.13979 0.00000 0.00003 0.00000 0.00003 -3.13976 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-1.261417D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992420 7.926277 6.674480 2 9 0 -2.012821 10.810191 2.836193 3 9 0 2.405693 9.478127 -0.005469 4 8 0 1.073160 8.394344 4.464424 5 7 0 1.118379 11.165202 5.087066 6 7 0 2.145385 10.901983 5.926415 7 7 0 2.710393 12.537564 4.470288 8 7 0 -0.510284 7.358249 6.485304 9 7 0 3.788294 4.284564 11.982180 10 6 0 3.071115 11.749458 5.517609 11 6 0 1.475776 12.135515 4.227540 12 6 0 -0.105454 10.395131 5.143034 13 6 0 -0.065145 9.168712 4.190194 14 6 0 -1.364592 8.317168 4.369812 15 6 0 -1.370801 7.101472 3.431838 16 6 0 -1.497900 7.857756 5.798251 17 6 0 -2.208671 7.236075 8.038987 18 6 0 -0.890101 7.008176 7.764558 19 6 0 2.997596 4.747247 11.271072 20 6 0 0.110569 6.431329 8.681485 21 6 0 -0.107800 6.401579 10.064134 22 6 0 0.833108 5.847198 10.916914 23 6 0 2.017935 5.319332 10.391284 24 6 0 2.251956 5.351877 9.012390 25 6 0 1.301714 5.905069 8.168323 26 6 0 0.058991 9.653598 2.748380 27 6 0 1.184430 9.329544 1.992916 28 6 0 1.307929 9.805468 0.697722 29 6 0 0.345568 10.605369 0.104157 30 6 0 -0.782873 10.935013 0.846554 31 6 0 -0.904611 10.458178 2.140366 32 1 0 4.038779 11.805458 5.995637 33 1 0 0.814005 12.512966 3.461331 34 1 0 0.913092 7.954399 5.318292 35 1 0 -2.220336 8.953361 4.133334 36 1 0 -2.757000 7.022394 8.944267 37 1 0 -1.011018 6.829457 10.485057 38 1 0 0.658665 5.829556 11.986526 39 1 0 3.171165 4.943543 8.608239 40 1 0 1.476977 5.926913 7.099244 41 1 0 1.959545 8.711336 2.425286 42 1 0 0.477172 10.960387 -0.910674 43 1 0 -1.567718 11.557577 0.433980 44 1 0 -0.945214 11.045635 4.896466 45 1 0 -0.213819 10.059723 6.174864 46 1 0 -0.489619 6.482497 3.612901 47 1 0 -2.265655 6.497503 3.598665 48 1 0 -1.362897 7.423537 2.388145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899900 0.000000 3 F 8.727518 5.419659 0.000000 4 O 4.651061 4.243905 4.788546 0.000000 5 N 5.468929 3.872580 5.517002 2.840313 0.000000 6 N 5.984268 5.181561 6.105930 3.094405 1.352232 7 N 7.657970 5.287989 5.430045 4.454979 2.190502 8 N 2.553320 5.243046 7.424752 2.768527 4.370412 9 N 9.349429 12.644596 13.137291 8.987709 10.100209 10 C 7.260959 5.823970 6.008836 4.044479 2.083243 11 C 6.608326 3.982793 5.083780 3.770222 1.344629 12 C 4.095746 3.021893 5.801193 2.419254 1.447035 13 C 4.035377 2.884651 4.878971 1.403775 2.488188 14 C 2.848528 2.997891 5.891177 2.440808 3.845894 15 C 3.718156 3.810718 5.632537 2.951389 5.044769 16 C 1.733800 4.213764 7.179610 2.945737 4.276669 17 C 1.718290 6.315197 9.541091 4.988938 5.934740 18 C 2.539866 6.324918 8.794102 4.082492 5.337024 19 C 8.192385 11.533028 12.243037 7.958343 9.108431 20 C 3.986411 7.605961 9.487557 4.750117 6.028688 21 C 4.704836 8.678023 10.824957 6.059912 6.997630 22 C 6.079101 9.900942 11.617019 6.941196 7.896181 23 C 6.761245 10.172311 11.204392 6.743587 7.944691 24 C 6.292602 9.280459 9.918234 5.597336 7.105485 25 C 4.975583 7.967306 8.988681 4.468511 6.098913 26 C 5.263935 2.374410 3.622359 2.357767 2.979379 27 C 6.429019 3.622961 2.346721 2.644869 3.598300 28 C 7.599079 4.075526 1.344141 4.029197 4.599038 29 C 7.841482 3.614965 2.350916 4.942665 5.073463 30 C 6.920933 2.342439 3.607688 4.794668 4.652923 31 C 5.597112 1.355072 4.064876 3.684051 3.643544 32 H 8.058947 6.898877 6.640536 4.772338 3.124766 33 H 6.771331 3.358748 4.874671 4.246929 2.133572 34 H 4.134375 4.783025 5.735158 0.973789 3.225657 35 H 2.847532 2.274522 6.229383 3.356968 4.116899 36 H 2.454456 7.225632 10.619877 6.051559 6.859986 37 H 4.432771 8.680724 11.346387 6.560541 7.243709 38 H 6.778236 10.755099 12.655912 7.958138 8.734014 39 H 7.115188 9.726653 9.764444 5.786265 7.437851 40 H 4.914610 7.361976 7.996911 3.632294 5.622910 41 H 6.572208 4.511511 2.587583 2.245940 3.716731 42 H 8.875723 4.501293 2.595320 5.985938 6.035395 43 H 7.359345 2.554864 4.506132 5.764092 5.387048 44 H 4.133133 2.332368 6.141223 3.360035 2.075823 45 H 3.538619 3.866048 6.737700 2.712085 2.044539 46 H 4.209725 4.653209 5.518082 2.611997 5.165902 47 H 3.468461 4.386862 6.610249 3.936398 5.954363 48 H 4.613107 3.477438 4.914570 3.344812 5.238412 6 7 8 9 10 6 N 0.000000 7 N 2.261563 0.000000 8 N 4.463517 6.423266 0.000000 9 N 9.119302 11.211708 7.625021 0.000000 10 C 1.319967 1.359453 5.748528 9.900993 0.000000 11 C 2.203669 1.320927 5.644839 11.274734 2.087684 12 C 2.436568 3.601611 3.344881 9.963645 3.473486 13 C 3.302292 4.373925 2.956934 9.970905 4.272985 14 C 4.628631 5.867481 2.474808 10.038041 5.724819 15 C 5.747205 6.876453 3.182779 10.375914 6.759056 16 C 4.749449 6.432248 1.302664 8.885523 6.008328 17 C 6.071214 8.064650 2.305076 7.760398 7.389460 18 C 5.268271 7.374951 1.379602 6.862491 6.574175 19 C 8.195876 10.345152 6.482755 1.159722 9.063040 20 C 5.631841 7.859985 2.463300 5.387843 6.859843 21 C 6.515458 8.768331 3.726290 4.831170 7.705596 22 C 7.223434 9.478617 4.871051 3.508524 8.306494 23 C 7.149635 9.361653 5.079935 2.595355 8.136855 24 C 6.351242 8.513222 4.247547 3.509864 7.335773 25 C 5.541397 7.723329 2.868382 4.832662 6.656872 26 C 4.001427 4.279270 4.422364 11.313589 4.597189 27 C 4.343779 4.330972 5.190338 11.489879 4.673224 28 C 5.407672 4.864515 6.541474 12.805139 5.488099 29 C 6.101312 5.328120 7.210777 13.888569 6.167901 30 C 5.863513 5.282284 6.683043 13.752317 6.110262 31 C 4.881968 4.777094 5.351966 12.529891 5.373972 32 H 2.099047 2.151111 6.380550 9.615888 1.080750 33 H 3.231792 2.148228 6.121215 12.213021 3.147344 34 H 3.252170 4.995478 1.934764 8.132766 4.370270 35 H 5.106054 6.105090 3.316689 10.931865 6.142787 36 H 6.942047 8.962475 3.347690 7.717869 8.249487 37 H 6.879648 9.088940 4.065511 5.634825 8.096034 38 H 8.041442 10.281089 5.828103 3.490214 9.094616 39 H 6.614183 8.660491 4.887814 3.492646 7.475459 40 H 5.154960 7.220348 2.524846 5.646464 6.240583 41 H 4.134173 4.402934 4.941118 10.689942 4.475292 42 H 7.037908 6.035687 8.285588 14.891469 6.976675 43 H 6.662115 5.962750 7.441172 14.660986 6.884684 44 H 3.260864 3.971264 4.038613 10.877754 4.124571 45 H 2.517335 4.194793 2.735366 9.115607 3.752064 46 H 5.641583 6.902103 3.003010 9.652786 6.636838 47 H 6.653957 7.874205 3.486388 10.575005 7.729586 48 H 6.076757 6.861506 4.185441 11.332847 6.940288 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343314 1.553586 0.000000 14 C 4.761062 2.549751 1.563955 0.000000 15 C 5.837614 3.921413 2.559946 1.535497 0.000000 16 C 5.441425 2.967572 2.521357 1.506409 2.487575 17 C 7.218503 4.773856 4.810717 3.917151 4.684652 18 C 6.663143 4.354253 4.257294 3.669183 4.360303 19 C 10.320551 8.892714 8.892051 8.910690 9.277869 20 C 7.364724 5.317803 5.262684 4.931837 5.495666 21 C 8.333761 6.337641 6.493229 6.137940 6.787664 22 C 9.203460 7.409607 7.555665 7.334520 7.902961 23 C 9.205760 7.603725 7.590156 7.529052 7.943138 24 C 8.337565 6.779654 6.571968 6.589833 6.879536 25 C 7.374179 5.594028 5.324019 5.230305 5.568483 26 C 3.217935 2.512226 1.526221 2.538046 3.004125 27 C 3.598875 3.566864 2.532851 3.629333 3.682935 28 C 4.232837 4.701718 3.806330 4.779294 4.686425 29 C 4.541035 5.063388 4.350673 5.133841 5.128028 30 C 4.239548 4.382934 3.849011 4.427738 4.661050 31 C 3.582736 3.107835 2.563049 3.125050 3.626666 32 H 3.131148 4.459891 5.201369 6.633845 7.613416 33 H 1.080503 2.856354 3.533862 4.814182 5.835968 34 H 4.357532 2.650532 1.924606 2.493805 3.082590 35 H 4.878137 2.751530 2.166670 1.092228 2.154832 36 H 8.142967 5.731964 5.869751 4.953874 5.684600 37 H 8.572918 6.486238 6.781747 6.303532 7.067626 38 H 10.031682 8.262066 8.512148 8.264146 8.883647 39 H 8.590072 7.243183 6.917000 7.065317 7.216734 40 H 6.840572 5.127944 4.620603 4.608431 4.789499 41 H 3.899636 3.805987 2.724603 3.871232 3.833538 42 H 5.364642 6.107892 5.433513 6.185648 6.096198 43 H 4.897751 5.066032 4.698249 5.102184 5.374272 44 H 2.737972 1.090481 2.190019 2.810299 4.228792 45 H 3.309942 1.090374 2.180577 2.760251 4.196909 46 H 6.016409 4.218720 2.780144 2.168988 1.091969 47 H 6.795658 4.716253 3.511056 2.172041 1.092416 48 H 5.800360 4.242751 2.824389 2.173840 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735406 6.614064 5.702773 0.000000 20 C 3.596512 2.537576 1.474737 4.228122 0.000000 21 C 4.717052 3.035006 2.503599 3.719811 1.400103 22 C 5.972993 4.411787 3.775536 2.453635 2.420829 23 C 6.316695 5.203018 4.267148 1.435634 2.792489 24 C 5.538189 4.939120 3.764696 2.454220 2.420797 25 C 4.155485 3.756475 2.486749 3.720701 1.399683 26 C 3.866610 6.243175 5.749876 10.263720 6.751845 27 C 4.882789 7.242287 6.557765 10.505674 7.368160 28 C 6.138539 8.535949 7.911786 11.842141 8.749798 29 C 6.585625 8.990984 8.552684 12.886071 9.541927 30 C 5.873677 8.212560 7.955522 12.698463 9.081165 31 C 4.527065 6.846623 6.598050 11.454769 7.748054 32 H 6.802803 8.005321 7.101891 8.873140 7.178153 33 H 5.698867 7.611642 7.191972 11.227935 8.045567 34 H 2.460199 4.202805 3.182933 7.075773 3.778208 35 H 2.119956 4.266536 4.328863 9.791093 5.699073 36 H 3.490068 1.079748 2.208444 6.611028 2.939619 37 H 4.822924 2.753719 2.729043 4.585019 2.160864 38 H 6.859964 5.077694 4.648961 2.674670 3.403797 39 H 6.179712 5.875575 4.633400 2.675693 3.403840 40 H 3.777648 4.022564 2.686044 4.594348 2.150580 41 H 4.905040 7.145912 6.287214 9.748819 6.910657 42 H 7.650942 10.058861 9.630631 13.905056 10.613966 43 H 6.516821 8.770537 8.654108 13.589159 9.854765 44 H 3.358758 5.097501 4.952784 9.790355 6.060765 45 H 2.576695 3.927770 3.506626 8.031620 4.421947 46 H 2.771953 4.807624 4.203924 8.591818 5.104252 47 H 2.697761 4.501688 4.416741 9.467367 5.611228 48 H 3.440290 5.716859 5.413120 10.250990 6.539243 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788636 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407824 1.386157 0.000000 26 C 8.007728 9.045048 9.002072 7.908965 6.706088 27 C 8.682592 9.585818 9.343934 8.138456 7.062325 28 C 10.065805 10.969286 10.704890 9.479418 8.427516 29 C 10.820283 11.823434 11.686058 10.516183 9.382846 30 C 10.294248 11.397781 11.422884 10.347100 9.124371 31 C 8.937394 10.065217 10.150205 9.124853 7.869875 32 H 7.934021 8.366371 8.091684 7.344539 6.857600 33 H 9.044102 10.000927 10.060918 9.174049 8.127603 34 H 5.096713 5.982580 5.822328 4.712965 3.531778 35 H 6.793290 8.061558 8.386360 7.535070 6.162633 36 H 2.942410 4.261608 5.272028 5.280617 4.280614 37 H 1.084462 2.133573 3.385827 3.872853 3.401541 38 H 2.147154 1.083887 2.157021 3.407673 3.872710 39 H 3.872611 3.407797 2.156480 1.083983 2.147768 40 H 3.395202 3.872405 3.391064 2.142752 1.083570 41 H 8.243840 9.032159 8.658304 7.400096 6.425757 42 H 11.898376 12.890432 12.725160 11.535703 10.424217 43 H 11.020687 12.176382 12.284970 11.255654 10.000227 44 H 6.998094 8.150581 8.471353 7.718913 6.494548 45 H 5.340382 6.428722 6.725342 6.024568 4.850965 46 H 6.463029 7.449954 7.320331 6.160278 4.928911 47 H 6.816732 7.973832 8.116459 7.143507 5.827424 48 H 7.844773 8.946908 8.939123 7.825570 6.543420 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394832 2.379001 2.720769 2.393900 1.384248 32 H 5.569012 5.504474 6.286924 7.056171 7.107677 33 H 3.042093 3.525285 3.900262 3.889598 3.446305 34 H 3.197064 3.608708 4.993198 5.876812 5.635318 35 H 2.757492 4.039225 4.997817 5.054429 4.098313 36 H 7.296715 8.317397 9.605969 10.030512 9.207536 37 H 8.305231 9.120685 10.489332 11.129282 10.478950 38 H 10.016299 10.601820 11.986097 12.810039 12.338667 39 H 8.136842 8.182092 9.470283 10.599985 10.572412 40 H 5.901600 6.143132 7.486739 8.491129 8.323709 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147308 1.083163 2.162454 43 H 3.409950 3.868945 3.377691 2.162440 1.083413 44 H 2.749630 3.988853 4.923832 4.982586 4.054674 45 H 3.461236 4.469558 5.690294 6.120794 5.429626 46 H 3.332305 3.678651 4.771958 5.477855 5.250103 47 H 4.010973 4.743625 5.668210 5.992047 5.428099 48 H 2.669215 3.205923 3.957832 4.273114 3.878582 31 32 33 34 35 31 C 0.000000 32 H 6.412128 0.000000 33 H 2.986762 4.162024 0.000000 34 H 4.435332 5.005934 4.923277 0.000000 35 H 2.822681 7.125949 4.725421 3.495772 0.000000 36 H 7.844044 8.817864 8.541724 5.242700 5.211690 37 H 9.100154 8.391420 9.217685 5.627002 6.805718 38 H 10.991580 9.111933 10.833792 7.003216 8.928573 39 H 9.426375 7.393533 9.452145 4.998790 8.072899 40 H 7.127047 6.506771 7.553148 2.756892 5.623712 41 H 3.366901 5.161804 4.103419 3.168202 4.521881 42 H 3.386795 7.816414 4.651708 6.930080 6.061907 43 H 2.135449 7.901030 3.968655 6.556967 4.570894 44 H 2.818305 5.160009 2.703243 3.631388 2.566304 45 H 4.112558 4.600468 3.799748 2.536933 3.068874 46 H 4.259885 7.383613 6.171627 2.653763 3.061275 47 H 4.434639 8.582876 6.759361 3.896678 2.513795 48 H 3.079037 7.835389 5.638521 3.748026 2.474116 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.727047 2.458059 0.000000 39 H 6.291079 4.956791 4.302382 0.000000 40 H 4.746657 4.297491 4.956272 2.472722 0.000000 41 H 8.221644 8.793499 10.070464 7.341199 5.461847 42 H 11.094481 12.212370 13.881503 11.578848 9.512847 43 H 9.716339 11.121563 13.085424 11.533472 9.241228 44 H 5.987799 7.000917 8.947003 8.243626 6.076229 45 H 4.833500 5.444989 7.240922 6.599601 4.559976 46 H 5.818588 6.900636 8.477174 6.381468 4.041134 47 H 5.393736 7.007618 8.908087 7.554445 5.156251 48 H 6.714698 8.126298 9.937625 8.086882 5.700808 41 42 43 44 45 41 H 0.000000 42 H 4.287690 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471387 5.979408 4.534685 0.000000 45 H 4.538832 7.175898 6.085585 1.772361 0.000000 46 H 3.518033 6.438083 6.084757 4.762073 4.408658 47 H 4.912249 6.911915 6.008884 4.910536 4.851416 48 H 3.563484 5.174686 4.577226 4.425576 4.754901 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321113 0.0729819 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5302177536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4877636435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000120 -0.000021 0.000017 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3134 1659. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3672 3671. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000000079 0.000001485 0.000000761 2 9 0.000000569 0.000001752 0.000000930 3 9 -0.000001212 -0.000000152 -0.000000545 4 8 -0.000000345 -0.000000307 -0.000000190 5 7 0.000001311 -0.000000242 -0.000000522 6 7 0.000001252 -0.000001261 -0.000000091 7 7 0.000001339 -0.000001336 0.000000323 8 7 -0.000000274 -0.000000022 0.000000449 9 7 -0.000000271 -0.000002937 -0.000001776 10 6 0.000002353 -0.000001040 -0.000000159 11 6 0.000001061 -0.000000506 0.000000144 12 6 0.000000730 0.000000641 0.000000512 13 6 -0.000000132 0.000000261 0.000000334 14 6 -0.000000268 0.000001420 0.000000540 15 6 -0.000001586 0.000001300 0.000000146 16 6 -0.000000657 0.000001151 0.000000498 17 6 0.000000247 0.000000638 0.000000667 18 6 0.000000151 0.000000346 0.000000104 19 6 -0.000000203 -0.000002416 -0.000001778 20 6 -0.000000306 -0.000000460 -0.000000197 21 6 0.000000347 -0.000000538 -0.000000246 22 6 0.000000120 -0.000001345 -0.000000742 23 6 -0.000000084 -0.000001881 -0.000001060 24 6 -0.000000636 -0.000001644 -0.000001312 25 6 -0.000000440 -0.000001189 -0.000000791 26 6 -0.000000312 0.000000673 0.000000071 27 6 -0.000000588 0.000000173 0.000000086 28 6 -0.000000778 0.000000475 -0.000000079 29 6 -0.000000648 0.000000905 0.000000273 30 6 -0.000000162 0.000001417 0.000001037 31 6 -0.000000067 0.000001504 0.000000574 32 1 0.000001961 -0.000002148 -0.000000535 33 1 0.000001629 -0.000000023 0.000000628 34 1 -0.000000188 -0.000000325 -0.000000242 35 1 -0.000000144 0.000001509 0.000001025 36 1 0.000000422 0.000001037 0.000000706 37 1 0.000000731 -0.000000106 0.000000135 38 1 0.000000603 -0.000001289 -0.000000443 39 1 -0.000000750 -0.000002023 -0.000001572 40 1 -0.000000704 -0.000000807 -0.000000779 41 1 -0.000000878 -0.000000252 -0.000000443 42 1 -0.000000746 0.000001086 0.000000388 43 1 -0.000000020 0.000001893 0.000001126 44 1 0.000001224 0.000000735 0.000000928 45 1 0.000000982 0.000000092 0.000000476 46 1 -0.000001471 0.000000709 -0.000000042 47 1 -0.000001574 0.000001725 0.000000444 48 1 -0.000001507 0.000001322 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002937 RMS 0.000000968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000471 RMS 0.000000126 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= -1.06D-09 DEPred=-1.26D-09 R= 8.39D-01 Trust test= 8.39D-01 RLast= 4.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00223 0.00292 0.00446 0.00706 Eigenvalues --- 0.00760 0.01103 0.01249 0.01312 0.01658 Eigenvalues --- 0.01788 0.01851 0.01934 0.01966 0.02038 Eigenvalues --- 0.02115 0.02141 0.02175 0.02194 0.02208 Eigenvalues --- 0.02228 0.02232 0.02244 0.02292 0.02325 Eigenvalues --- 0.02359 0.02455 0.02619 0.02653 0.02848 Eigenvalues --- 0.03259 0.03529 0.03923 0.04407 0.05008 Eigenvalues --- 0.05215 0.05281 0.05452 0.05549 0.05656 Eigenvalues --- 0.05986 0.06348 0.06495 0.06644 0.08185 Eigenvalues --- 0.08451 0.09174 0.09402 0.09752 0.10897 Eigenvalues --- 0.11547 0.13696 0.14085 0.14866 0.15206 Eigenvalues --- 0.15294 0.15784 0.15838 0.15951 0.15965 Eigenvalues --- 0.15991 0.16018 0.16040 0.16559 0.17246 Eigenvalues --- 0.18770 0.19429 0.20149 0.20846 0.21631 Eigenvalues --- 0.21885 0.22003 0.22470 0.22686 0.23314 Eigenvalues --- 0.23542 0.24067 0.24396 0.24684 0.25050 Eigenvalues --- 0.25504 0.25704 0.26508 0.27061 0.27428 Eigenvalues --- 0.28166 0.29629 0.30329 0.30873 0.31750 Eigenvalues --- 0.32985 0.33512 0.34161 0.34410 0.34515 Eigenvalues --- 0.34728 0.34840 0.35166 0.35301 0.35496 Eigenvalues --- 0.35542 0.35594 0.35634 0.35667 0.35795 Eigenvalues --- 0.36061 0.36170 0.36356 0.36753 0.37772 Eigenvalues --- 0.38042 0.39374 0.40281 0.41792 0.42814 Eigenvalues --- 0.42939 0.43799 0.44565 0.45049 0.46118 Eigenvalues --- 0.46504 0.47142 0.47797 0.47976 0.48561 Eigenvalues --- 0.48778 0.49397 0.50075 0.51613 0.52803 Eigenvalues --- 0.53067 0.53765 0.54765 0.55769 0.61432 Eigenvalues --- 0.62591 0.70291 1.28645 Eigenvalue 1 is 1.58D-05 Eigenvector: D7 D76 D6 D75 D5 1 0.24349 0.20532 0.20089 0.19243 0.17687 D89 D17 D30 D33 D55 1 0.17630 -0.17039 0.16371 0.16217 -0.15938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 86 85 84 83 82 RFO step: Lambda=-8.21313710D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.08027 0.00848 0.13575 0.04294 0.73255 Iteration 1 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84020 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95544 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78684 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86212 0.00000 0.00000 0.00001 0.00001 1.86213 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00001 2.15113 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 -0.00001 -0.00001 1.90784 A26 1.92736 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00001 0.00001 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89625 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023 A44 2.24674 0.00000 0.00000 0.00000 0.00000 2.24674 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07664 0.00000 0.00000 0.00000 0.00000 2.07665 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09202 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08851 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06945 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13781 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11863 0.00000 0.00000 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0.00000 0.00000 0.00000 2.04236 D51 -1.06649 0.00000 0.00000 0.00000 0.00000 -1.06649 D52 -2.13190 0.00000 0.00000 -0.00001 -0.00001 -2.13191 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00572 0.00000 0.00000 0.00001 0.00001 1.00573 D55 3.10258 0.00000 0.00000 0.00001 0.00001 3.10259 D56 -1.08943 0.00000 0.00000 0.00001 0.00001 -1.08942 D57 -1.13281 0.00000 0.00000 0.00000 0.00001 -1.13280 D58 0.96405 0.00000 0.00000 0.00000 0.00001 0.96406 D59 3.05523 0.00000 0.00000 0.00000 0.00001 3.05524 D60 3.08364 0.00000 0.00000 0.00000 0.00001 3.08365 D61 -1.10268 0.00000 0.00000 0.00000 0.00001 -1.10268 D62 0.98849 0.00000 0.00001 0.00000 0.00001 0.98850 D63 2.36882 0.00000 0.00002 0.00001 0.00002 2.36884 D64 -0.78777 0.00000 0.00001 0.00001 0.00002 -0.78775 D65 -1.76583 0.00000 0.00001 0.00001 0.00002 -1.76581 D66 1.36076 0.00000 0.00001 0.00001 0.00002 1.36078 D67 0.30881 0.00000 0.00001 0.00001 0.00002 0.30883 D68 -2.84778 0.00000 0.00001 0.00001 0.00002 -2.84776 D69 -0.01464 0.00000 0.00000 0.00000 -0.00001 -0.01464 D70 3.13795 0.00000 0.00000 0.00000 0.00001 3.13796 D71 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02662 0.00000 0.00001 0.00000 0.00001 -0.02661 D73 2.83223 0.00000 -0.00001 0.00000 -0.00001 2.83221 D74 -0.30744 0.00000 -0.00001 0.00000 -0.00002 -0.30746 D75 -0.32087 0.00000 -0.00002 -0.00001 -0.00003 -0.32089 D76 2.82265 0.00000 -0.00002 -0.00001 -0.00003 2.82262 D77 3.13189 0.00000 0.00000 0.00000 -0.00001 3.13188 D78 -0.02869 0.00000 -0.00001 0.00000 -0.00001 -0.02870 D79 -0.01161 0.00000 0.00000 0.00000 0.00000 -0.01162 D80 3.11099 0.00000 -0.00001 0.00000 0.00000 3.11099 D81 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D82 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D83 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D84 -3.13974 0.00000 0.00001 0.00000 0.00001 -3.13974 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01623 D89 3.13853 0.00000 0.00000 -0.00001 -0.00002 3.13852 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 -0.00001 -0.00001 0.00668 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00001 0.00001 3.14107 D94 0.00237 0.00000 0.00000 0.00001 0.00001 0.00238 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14009 0.00000 0.00000 0.00000 -0.00001 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13864 0.00000 0.00000 0.00001 0.00001 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10909 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02650 D103 0.00152 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 -0.00001 -0.00001 -0.02297 D106 3.10791 0.00000 0.00000 -0.00001 0.00000 3.10791 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00001 0.00001 3.13956 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 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 0.000014 0.000004 NO Predicted change in Energy=-2.647339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992432 7.926239 6.674474 2 9 0 -2.012825 10.810189 2.836192 3 9 0 2.405690 9.478131 -0.005472 4 8 0 1.073156 8.394341 4.464419 5 7 0 1.118385 11.165194 5.087056 6 7 0 2.145388 10.901960 5.926408 7 7 0 2.710405 12.537554 4.470301 8 7 0 -0.510286 7.358257 6.485313 9 7 0 3.788313 4.284589 11.982172 10 6 0 3.071123 11.749436 5.517612 11 6 0 1.475789 12.135515 4.227541 12 6 0 -0.105456 10.395134 5.143024 13 6 0 -0.065148 9.168710 4.190191 14 6 0 -1.364595 8.317168 4.369815 15 6 0 -1.370805 7.101475 3.431839 16 6 0 -1.497905 7.857750 5.798254 17 6 0 -2.208681 7.236041 8.038983 18 6 0 -0.890106 7.008172 7.764562 19 6 0 2.997607 4.747268 11.271070 20 6 0 0.110565 6.431332 8.681490 21 6 0 -0.107801 6.401587 10.064138 22 6 0 0.833108 5.847204 10.916918 23 6 0 2.017933 5.319338 10.391286 24 6 0 2.251953 5.351881 9.012392 25 6 0 1.301708 5.905071 8.168326 26 6 0 0.058987 9.653598 2.748377 27 6 0 1.184428 9.329548 1.992914 28 6 0 1.307929 9.805474 0.697720 29 6 0 0.345568 10.605378 0.104159 30 6 0 -0.782873 10.935021 0.846555 31 6 0 -0.904613 10.458180 2.140364 32 1 0 4.038787 11.805419 5.995641 33 1 0 0.814022 12.512975 3.461334 34 1 0 0.913104 7.954410 5.318299 35 1 0 -2.220337 8.953363 4.133339 36 1 0 -2.757013 7.022345 8.944258 37 1 0 -1.011016 6.829470 10.485061 38 1 0 0.658670 5.829566 11.986530 39 1 0 3.171164 4.943553 8.608242 40 1 0 1.476972 5.926918 7.099248 41 1 0 1.959542 8.711339 2.425284 42 1 0 0.477173 10.960400 -0.910672 43 1 0 -1.567718 11.557586 0.433983 44 1 0 -0.945208 11.045646 4.896448 45 1 0 -0.213829 10.059733 6.174855 46 1 0 -0.489627 6.482494 3.612907 47 1 0 -2.265664 6.497512 3.598660 48 1 0 -1.362892 7.423544 2.388149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899919 0.000000 3 F 8.727529 5.419659 0.000000 4 O 4.651072 4.243904 4.788546 0.000000 5 N 5.468961 3.872582 5.516990 2.840307 0.000000 6 N 5.984289 5.181562 6.105919 3.094389 1.352235 7 N 7.657999 5.288005 5.430052 4.454978 2.190499 8 N 2.553319 5.243047 7.424760 2.768532 4.370407 9 N 9.349426 12.644587 13.137280 8.987700 10.100191 10 C 7.260983 5.823979 6.008834 4.044472 2.083244 11 C 6.608365 3.982809 5.083778 3.770226 1.344629 12 C 4.095780 3.021886 5.801186 2.419257 1.447035 13 C 4.035392 2.884651 4.878972 1.403775 2.488185 14 C 2.848532 2.997891 5.891181 2.440807 3.845890 15 C 3.718144 3.810714 5.632541 2.951385 5.044762 16 C 1.733801 4.213768 7.179618 2.945742 4.276676 17 C 1.718291 6.315214 9.541103 4.988950 5.934769 18 C 2.539865 6.324923 8.794111 4.082499 5.337031 19 C 8.192381 11.533021 12.243031 7.958338 9.108417 20 C 3.986408 7.605963 9.487565 4.750123 6.028689 21 C 4.704836 8.678023 10.824962 6.059916 6.997630 22 C 6.079101 9.900943 11.617024 6.941201 7.896181 23 C 6.761241 10.172310 11.204396 6.743589 7.944688 24 C 6.292595 9.280457 9.918238 5.597337 7.105479 25 C 4.975576 7.967305 8.988688 4.468515 6.098911 26 C 5.263949 2.374408 3.622360 2.357768 2.979373 27 C 6.429031 3.622960 2.346722 2.644869 3.598287 28 C 7.599093 4.075526 1.344140 4.029198 4.599025 29 C 7.841497 3.614965 2.350916 4.942665 5.073451 30 C 6.920951 2.342439 3.607688 4.794668 4.652915 31 C 5.597130 1.355072 4.064875 3.684051 3.643540 32 H 8.058963 6.898884 6.640529 4.772322 3.124766 33 H 6.771374 3.358771 4.874672 4.246937 2.133571 34 H 4.134395 4.783031 5.735161 0.973790 3.225639 35 H 2.847539 2.274523 6.229387 3.356965 4.116896 36 H 2.454459 7.225652 10.619890 6.051572 6.860023 37 H 4.432774 8.680723 11.346390 6.560543 7.243709 38 H 6.778239 10.755100 12.655916 7.958142 8.734014 39 H 7.115181 9.726650 9.764447 5.786264 7.437840 40 H 4.914600 7.361974 7.996917 3.632295 5.622903 41 H 6.572218 4.511509 2.587584 2.245939 3.716716 42 H 8.875738 4.501293 2.595319 5.985938 6.035382 43 H 7.359362 2.554864 4.506132 5.764091 5.387040 44 H 4.133182 2.332359 6.141208 3.360038 2.075823 45 H 3.538651 3.866037 6.737699 2.712094 2.044540 46 H 4.209707 4.653210 5.518094 2.611997 5.165897 47 H 3.468442 4.386852 6.610250 3.936397 5.954357 48 H 4.613100 3.477430 4.914565 3.344798 5.238395 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.463497 6.423258 0.000000 9 N 9.119270 11.211669 7.625014 0.000000 10 C 1.319968 1.359452 5.748512 9.900951 0.000000 11 C 2.203672 1.320925 5.644841 11.274711 2.087686 12 C 2.436567 3.601609 3.344885 9.963641 3.473486 13 C 3.302283 4.373930 2.956936 9.970896 4.272984 14 C 4.628618 5.867485 2.474810 10.038034 5.724814 15 C 5.747188 6.876455 3.182787 10.375911 6.759047 16 C 4.749444 6.432254 1.302665 8.885518 6.008328 17 C 6.071231 8.064672 2.305076 7.760396 7.389478 18 C 5.268265 7.374950 1.379601 6.862488 6.574169 19 C 8.195847 10.345119 6.482749 1.159722 9.063003 20 C 5.631828 7.859976 2.463298 5.387842 6.859829 21 C 6.515445 8.768317 3.726285 4.831173 7.705579 22 C 7.223422 9.478602 4.871048 3.508528 8.306477 23 C 7.149619 9.361636 5.079932 2.595355 8.136834 24 C 6.351222 8.513205 4.247544 3.509859 7.335750 25 C 5.541380 7.723318 2.868380 4.832658 6.656855 26 C 4.001419 4.279281 4.422369 11.313580 4.597192 27 C 4.343765 4.330976 5.190346 11.489869 4.673219 28 C 5.407660 4.864521 6.541483 12.805129 5.488097 29 C 6.101303 5.328129 7.210784 13.888559 6.167901 30 C 5.863507 5.282295 6.683049 13.752307 6.110265 31 C 4.881964 4.777107 5.351971 12.529882 5.373977 32 H 2.099046 2.151112 6.380525 9.615829 1.080749 33 H 3.231794 2.148229 6.121222 12.213002 3.147345 34 H 3.252133 4.995458 1.934777 8.132749 4.370240 35 H 5.106043 6.105095 3.316688 10.931857 6.142784 36 H 6.942072 8.962504 3.347691 7.717870 8.249513 37 H 6.879636 9.088924 4.065506 5.634831 8.096017 38 H 8.041430 10.281071 5.828100 3.490220 9.094597 39 H 6.614157 8.660469 4.887811 3.492636 7.475430 40 H 5.154937 7.220335 2.524845 5.646458 6.240562 41 H 4.134154 4.402933 4.941125 10.689931 4.475281 42 H 7.037898 6.035695 8.285596 14.891457 6.976675 43 H 6.662111 5.962762 7.441177 14.660976 6.884689 44 H 3.260866 3.971259 4.038624 10.877757 4.124571 45 H 2.517335 4.194788 2.735369 9.115610 3.752063 46 H 5.641566 6.902107 3.003016 9.652780 6.636831 47 H 6.653943 7.874207 3.486402 10.575015 7.729579 48 H 6.076733 6.861502 4.185445 11.332838 6.940272 11 12 13 14 15 11 C 0.000000 12 C 2.523365 0.000000 13 C 3.343324 1.553587 0.000000 14 C 4.761071 2.549750 1.563954 0.000000 15 C 5.837620 3.921410 2.559941 1.535496 0.000000 16 C 5.441440 2.967585 2.521363 1.506411 2.487574 17 C 7.218536 4.773888 4.810732 3.917156 4.684647 18 C 6.663154 4.354268 4.257300 3.669184 4.360305 19 C 10.320534 8.892713 8.892044 8.910685 9.277868 20 C 7.364727 5.317813 5.262687 4.931837 5.495669 21 C 8.333760 6.337649 6.493231 6.137939 6.787666 22 C 9.203459 7.409617 7.555668 7.334519 7.902963 23 C 9.205756 7.603733 7.590156 7.529050 7.943139 24 C 8.337561 6.779660 6.571968 6.589830 6.879536 25 C 7.374180 5.594036 5.324020 5.230303 5.568484 26 C 3.217945 2.512220 1.526222 2.538048 3.004123 27 C 3.598874 3.566856 2.532851 3.629338 3.682938 28 C 4.232836 4.701710 3.806332 4.779301 4.686431 29 C 4.541035 5.063377 4.350674 5.133847 5.128034 30 C 4.239553 4.382923 3.849011 4.427744 4.661055 31 C 3.582747 3.107827 2.563050 3.125054 3.626667 32 H 3.131150 4.459889 5.201362 6.633833 7.613400 33 H 1.080502 2.856356 3.533876 4.814198 5.835981 34 H 4.357523 2.650533 1.924612 2.493818 3.082608 35 H 4.878147 2.751525 2.166667 1.092227 2.154831 36 H 8.143006 5.732002 5.869768 4.953880 5.684593 37 H 8.572916 6.486245 6.781748 6.303531 7.067629 38 H 10.031680 8.262075 8.512150 8.264146 8.883651 39 H 8.590062 7.243185 6.916997 7.065314 7.216735 40 H 6.840569 5.127948 4.620602 4.608428 4.789499 41 H 3.899632 3.805981 2.724602 3.871235 3.833540 42 H 5.364640 6.107881 5.433513 6.185655 6.096206 43 H 4.897756 5.066020 4.698249 5.102190 5.374276 44 H 2.737971 1.090481 2.190021 2.810305 4.228793 45 H 3.309942 1.090374 2.180578 2.760247 4.196906 46 H 6.016418 4.218721 2.780144 2.168988 1.091969 47 H 6.795664 4.716251 3.511051 2.172040 1.092416 48 H 5.800358 4.242739 2.824376 2.173838 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431582 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735401 6.614061 5.702771 0.000000 20 C 3.596511 2.537572 1.474735 4.228121 0.000000 21 C 4.717051 3.035007 2.503597 3.719813 1.400102 22 C 5.972992 4.411786 3.775534 2.453638 2.420829 23 C 6.316692 5.203013 4.267146 1.435633 2.792488 24 C 5.538185 4.939113 3.764693 2.454217 2.420796 25 C 4.155482 3.756467 2.486746 3.720698 1.399682 26 C 3.866617 6.243189 5.749883 10.263715 6.751850 27 C 4.882797 7.242300 6.557773 10.505669 7.368167 28 C 6.138548 8.535963 7.911795 11.842136 8.749805 29 C 6.585633 8.990998 8.552692 12.886064 9.541933 30 C 5.873686 8.212576 7.955530 12.698457 9.081170 31 C 4.527072 6.846640 6.598057 11.454763 7.748058 32 H 6.802794 8.005331 7.101876 8.873088 7.178128 33 H 5.698888 7.611678 7.191987 11.227921 8.045574 34 H 2.460217 4.202823 3.182944 7.075761 3.778212 35 H 2.119957 4.266542 4.328863 9.791086 5.699071 36 H 3.490072 1.079749 2.208445 6.611027 2.939617 37 H 4.822923 2.753725 2.729043 4.585022 2.160863 38 H 6.859965 5.077697 4.648961 2.674673 3.403797 39 H 6.179708 5.875568 4.633397 2.675687 3.403840 40 H 3.777644 4.022554 2.686040 4.594344 2.150579 41 H 4.905046 7.145922 6.287222 9.748813 6.910663 42 H 7.650951 10.058876 9.630640 13.905050 10.613973 43 H 6.516829 8.770553 8.654115 13.589152 9.854769 44 H 3.358780 5.097546 4.952808 9.790360 6.060783 45 H 2.576705 3.927804 3.506642 8.031625 4.421961 46 H 2.771948 4.807612 4.203922 8.591814 5.104252 47 H 2.697761 4.501682 4.416749 9.467378 5.611239 48 H 3.440288 5.716856 5.413121 10.250984 6.539243 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788636 2.426043 1.398990 0.000000 25 C 2.413990 2.788851 2.407823 1.386157 0.000000 26 C 8.007731 9.045051 9.002074 7.908966 6.706091 27 C 8.682596 9.585822 9.343937 8.138459 7.062331 28 C 10.065810 10.969291 10.704893 9.479422 8.427523 29 C 10.820286 11.823437 11.686060 10.516185 9.382851 30 C 10.294250 11.397784 11.422885 10.347102 9.124374 31 C 8.937396 10.065220 10.150206 9.124854 7.869878 32 H 7.933994 8.366341 8.091649 7.344502 6.857570 33 H 9.044106 10.000930 10.060917 9.174048 8.127608 34 H 5.096715 5.982579 5.822323 4.712960 3.531778 35 H 6.793287 8.061556 8.386356 7.535065 6.162630 36 H 2.942413 4.261609 5.272024 5.280609 4.280606 37 H 1.084462 2.133574 3.385827 3.872853 3.401539 38 H 2.147155 1.083887 2.157020 3.407673 3.872710 39 H 3.872611 3.407797 2.156479 1.083983 2.147769 40 H 3.395201 3.872405 3.391062 2.142751 1.083570 41 H 8.243844 9.032163 8.658306 7.400098 6.425762 42 H 11.898379 12.890435 12.725162 11.535706 10.424222 43 H 11.020688 12.176384 12.284971 11.255654 10.000229 44 H 6.998111 8.150599 8.471367 7.718924 6.494561 45 H 5.340393 6.428735 6.725354 6.024580 4.850978 46 H 6.463028 7.449953 7.320329 6.160275 4.928909 47 H 6.816743 7.973844 8.116469 7.143516 5.827433 48 H 7.844773 8.946908 8.939120 7.825566 6.543417 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824872 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381067 1.390394 0.000000 31 C 1.394831 2.379000 2.720769 2.393899 1.384247 32 H 5.569010 5.504464 6.286917 7.056170 7.107678 33 H 3.042108 3.525289 3.900264 3.889602 3.446314 34 H 3.197070 3.608712 4.993202 5.876818 5.635324 35 H 2.757493 4.039228 4.997822 5.054435 4.098319 36 H 7.296731 8.317411 9.605985 10.030528 9.207555 37 H 8.305233 9.120687 10.489335 11.129283 10.478951 38 H 10.016303 10.601824 11.986101 12.810042 12.338670 39 H 8.136842 8.182093 9.470284 10.599986 10.572412 40 H 5.901602 6.143136 7.486744 8.491133 8.323711 41 H 2.145776 1.081632 2.146208 3.402928 3.867556 42 H 3.907844 3.404511 2.147308 1.083163 2.162454 43 H 3.409950 3.868944 3.377691 2.162440 1.083413 44 H 2.749620 3.988841 4.923816 4.982567 4.054655 45 H 3.461232 4.469556 5.690290 6.120785 5.429616 46 H 3.332310 3.678663 4.771972 5.477868 5.250114 47 H 4.010968 4.743626 5.668212 5.992047 5.428097 48 H 2.669203 3.205917 3.957831 4.273115 3.878583 31 32 33 34 35 31 C 0.000000 32 H 6.412130 0.000000 33 H 2.986779 4.162026 0.000000 34 H 4.435338 5.005892 4.923276 0.000000 35 H 2.822685 7.125940 4.725438 3.495782 0.000000 36 H 7.844063 8.817882 8.541766 5.242718 5.211698 37 H 9.100155 8.391393 9.217687 5.627004 6.805715 38 H 10.991583 9.111902 10.833793 7.003214 8.928572 39 H 9.426373 7.393488 9.452139 4.998782 8.072895 40 H 7.127048 6.506737 7.553150 2.756892 5.623707 41 H 3.366900 5.161786 4.103419 3.168203 4.521882 42 H 3.386795 7.816413 4.651708 6.930085 6.061914 43 H 2.135448 7.901035 3.968665 6.556973 4.570900 44 H 2.818290 5.160009 2.703239 3.631394 2.566307 45 H 4.112549 4.600465 3.799747 2.536938 3.068863 46 H 4.259891 7.383596 6.171643 2.653781 3.061275 47 H 4.434634 8.582861 6.759373 3.896701 2.513791 48 H 3.079031 7.835366 5.638527 3.748034 2.474116 36 37 38 39 40 36 H 0.000000 37 H 2.336617 0.000000 38 H 4.727053 2.458062 0.000000 39 H 6.291071 4.956790 4.302381 0.000000 40 H 4.746646 4.297490 4.956271 2.472723 0.000000 41 H 8.221655 8.793501 10.070467 7.341200 5.461851 42 H 11.094498 12.212372 13.881506 11.578850 9.512852 43 H 9.716358 11.121563 13.085425 11.533471 9.241229 44 H 5.987850 7.000934 8.947021 8.243633 6.076238 45 H 4.833539 5.444996 7.240934 6.599610 4.559986 46 H 5.818573 6.900634 8.477174 6.381466 4.041133 47 H 5.393728 7.007629 8.908101 7.554456 5.156260 48 H 6.714693 8.126299 9.937626 8.086877 5.700805 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471377 5.979387 4.534665 0.000000 45 H 4.538832 7.175889 6.085572 1.772362 0.000000 46 H 3.518043 6.438098 6.084768 4.762078 4.408661 47 H 4.912251 6.911917 6.008882 4.910538 4.851416 48 H 3.563476 5.174689 4.577229 4.425567 4.754891 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321110 0.0729820 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5297203629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4872662868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000025 -0.000006 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1110 588. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1721 1453. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000000124 0.000001520 0.000000807 2 9 0.000000422 0.000001865 0.000000757 3 9 -0.000000786 0.000000016 -0.000000654 4 8 0.000000133 -0.000000531 0.000000494 5 7 0.000002116 -0.000000567 0.000001305 6 7 0.000000216 0.000000359 -0.000001943 7 7 0.000003982 0.000000509 -0.000001339 8 7 0.000000200 0.000000563 -0.000000814 9 7 -0.000000493 -0.000002399 -0.000001966 10 6 0.000000930 -0.000003051 0.000000628 11 6 -0.000000324 -0.000002487 0.000002142 12 6 0.000001537 0.000000141 0.000001012 13 6 -0.000000458 0.000000910 0.000001051 14 6 -0.000000257 0.000000534 0.000000790 15 6 -0.000001684 0.000001088 0.000000167 16 6 0.000000139 0.000001535 0.000001129 17 6 -0.000000439 0.000001807 -0.000000019 18 6 -0.000000690 -0.000000362 0.000000072 19 6 -0.000000459 -0.000003709 -0.000001135 20 6 0.000000341 -0.000000783 -0.000000420 21 6 0.000000190 -0.000001027 0.000001037 22 6 0.000000199 -0.000000956 -0.000000773 23 6 0.000000608 -0.000001035 -0.000001260 24 6 -0.000000753 -0.000001431 -0.000001140 25 6 0.000000717 -0.000001281 -0.000001249 26 6 0.000000743 -0.000000023 0.000000173 27 6 -0.000000549 -0.000000110 -0.000000179 28 6 -0.000001476 0.000000133 0.000000776 29 6 -0.000000260 0.000001095 -0.000000204 30 6 -0.000000346 0.000001395 0.000000998 31 6 -0.000000793 0.000001667 0.000000838 32 1 0.000002283 -0.000001417 -0.000000435 33 1 0.000001514 0.000000415 0.000000241 34 1 -0.000001099 0.000000422 -0.000001411 35 1 -0.000000781 0.000001751 0.000000879 36 1 0.000000576 0.000001102 0.000000536 37 1 0.000000638 -0.000000217 0.000000190 38 1 0.000000445 -0.000001273 -0.000000552 39 1 -0.000000882 -0.000002137 -0.000001763 40 1 -0.000000928 -0.000000972 -0.000000892 41 1 -0.000000940 -0.000000208 -0.000000577 42 1 -0.000000823 0.000001026 0.000000398 43 1 -0.000000027 0.000001937 0.000001078 44 1 0.000001329 0.000000408 0.000000886 45 1 0.000001038 0.000000291 0.000000157 46 1 -0.000001758 0.000000911 -0.000000124 47 1 -0.000001587 0.000001496 0.000000307 48 1 -0.000001585 0.000001078 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003982 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 0.000001790 RMS 0.000000412 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= -8.28D-11 DEPred=-2.65D-11 R= 3.13D+00 Trust test= 3.13D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 ITU= 1 1 1 0 -1 0 0 Eigenvalues --- 0.00009 0.00300 0.00353 0.00428 0.00691 Eigenvalues --- 0.00817 0.00921 0.01218 0.01503 0.01751 Eigenvalues --- 0.01811 0.01886 0.01917 0.02009 0.02047 Eigenvalues --- 0.02101 0.02154 0.02178 0.02199 0.02208 Eigenvalues --- 0.02223 0.02232 0.02249 0.02291 0.02340 Eigenvalues --- 0.02379 0.02408 0.02596 0.02638 0.02760 Eigenvalues --- 0.02894 0.03447 0.03992 0.04412 0.04781 Eigenvalues --- 0.04903 0.05194 0.05410 0.05525 0.05570 Eigenvalues --- 0.05782 0.05907 0.06258 0.06716 0.07662 Eigenvalues --- 0.08348 0.08871 0.09079 0.09329 0.11183 Eigenvalues --- 0.12987 0.13772 0.14471 0.14720 0.15099 Eigenvalues --- 0.15293 0.15821 0.15860 0.15942 0.15961 Eigenvalues --- 0.16009 0.16015 0.16051 0.16821 0.18080 Eigenvalues --- 0.18570 0.19211 0.20244 0.21039 0.21360 Eigenvalues --- 0.21951 0.22369 0.22477 0.22726 0.23287 Eigenvalues --- 0.23704 0.23861 0.24416 0.24654 0.25082 Eigenvalues --- 0.25253 0.25452 0.26148 0.26694 0.27246 Eigenvalues --- 0.28389 0.28894 0.29706 0.30175 0.31481 Eigenvalues --- 0.32482 0.33299 0.34062 0.34313 0.34573 Eigenvalues --- 0.34839 0.34908 0.35113 0.35160 0.35301 Eigenvalues --- 0.35509 0.35540 0.35586 0.35601 0.35707 Eigenvalues --- 0.35840 0.36063 0.36295 0.36728 0.37295 Eigenvalues --- 0.37663 0.38599 0.39455 0.41567 0.42176 Eigenvalues --- 0.43038 0.43096 0.44552 0.45344 0.46023 Eigenvalues --- 0.46587 0.46861 0.47311 0.48043 0.48569 Eigenvalues --- 0.48836 0.49283 0.49462 0.50151 0.51739 Eigenvalues --- 0.52800 0.53095 0.54910 0.56186 0.61083 Eigenvalues --- 0.61716 0.67449 1.28829 Eigenvalue 1 is 9.08D-05 Eigenvector: A85 D16 D15 D19 D14 1 0.27877 -0.26266 -0.24342 -0.22361 -0.21895 D18 D76 D17 D58 D30 1 -0.20437 -0.18163 -0.17991 -0.17679 -0.17305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 87 86 85 84 83 RFO step: Lambda=-8.02524393D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.17261 1.14423 0.03781 -0.32531 -0.02934 Iteration 1 RMS(Cart)= 0.00007462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00001 0.00001 3.27642 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56072 0.00000 0.00000 -0.00001 -0.00001 2.56071 R4 2.54006 0.00000 0.00000 0.00002 0.00002 2.54008 R5 2.65275 0.00000 0.00000 0.00003 0.00003 2.65278 R6 1.84020 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00002 0.00002 2.55537 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00002 0.00002 2.73452 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00001 0.00001 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46167 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 -0.00001 -0.00001 2.93584 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 -0.00001 -0.00001 2.90166 R24 2.84670 0.00000 0.00000 0.00000 -0.00001 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00001 0.00001 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78684 0.00000 0.00000 0.00000 0.00001 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00001 0.00001 2.64502 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04933 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64476 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00001 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 -0.00001 -0.00001 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 -0.00001 1.56307 A2 1.86213 0.00000 -0.00001 0.00003 0.00003 1.86216 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00001 0.00000 1.78559 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00001 2.12260 A11 2.15113 0.00000 0.00000 0.00000 -0.00001 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 -0.00001 1.93073 A19 1.91786 0.00000 0.00000 0.00001 0.00001 1.91787 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 -0.00001 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D124 -3.13976 0.00000 0.00000 0.00001 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-1.424181D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992450 7.926328 6.674514 2 9 0 -2.012807 10.810184 2.836126 3 9 0 2.405804 9.478111 -0.005378 4 8 0 1.073104 8.394285 4.464462 5 7 0 1.118335 11.165182 5.087060 6 7 0 2.145398 10.901909 5.926341 7 7 0 2.710311 12.537591 4.470296 8 7 0 -0.510324 7.358250 6.485296 9 7 0 3.788374 4.284606 11.982085 10 6 0 3.071099 11.749419 5.517542 11 6 0 1.475681 12.135554 4.227582 12 6 0 -0.105498 10.395091 5.143045 13 6 0 -0.065186 9.168688 4.190198 14 6 0 -1.364644 8.317157 4.369813 15 6 0 -1.370844 7.101443 3.431870 16 6 0 -1.497941 7.857772 5.798259 17 6 0 -2.208677 7.236151 8.039020 18 6 0 -0.890120 7.008210 7.764564 19 6 0 2.997628 4.747224 11.270986 20 6 0 0.110562 6.431355 8.681475 21 6 0 -0.107794 6.401569 10.064125 22 6 0 0.833129 5.847173 10.916884 23 6 0 2.017954 5.319334 10.391230 24 6 0 2.251972 5.351926 9.012336 25 6 0 1.301715 5.905127 8.168290 26 6 0 0.058997 9.653578 2.748388 27 6 0 1.184466 9.329526 1.992961 28 6 0 1.308012 9.805463 0.697781 29 6 0 0.345681 10.605376 0.104181 30 6 0 -0.782779 10.935025 0.846544 31 6 0 -0.904572 10.458174 2.140346 32 1 0 4.038792 11.805387 5.995511 33 1 0 0.813869 12.513060 3.461436 34 1 0 0.913041 7.954346 5.318334 35 1 0 -2.220391 8.953341 4.133328 36 1 0 -2.756977 7.022511 8.944327 37 1 0 -1.011011 6.829421 10.485070 38 1 0 0.658695 5.829502 11.986497 39 1 0 3.171190 4.943627 8.608170 40 1 0 1.476977 5.927014 7.099214 41 1 0 1.959560 8.711307 2.425351 42 1 0 0.477323 10.960410 -0.910639 43 1 0 -1.567602 11.557604 0.433953 44 1 0 -0.945264 11.045588 4.896488 45 1 0 -0.213849 10.059688 6.174878 46 1 0 -0.489689 6.482435 3.612976 47 1 0 -2.265723 6.497507 3.598673 48 1 0 -1.362890 7.423479 2.388170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899955 0.000000 3 F 8.727551 5.419658 0.000000 4 O 4.651026 4.243924 4.788553 0.000000 5 N 5.468889 3.872567 5.516947 2.840342 0.000000 6 N 5.984257 5.181555 6.105760 3.094363 1.352244 7 N 7.657925 5.287938 5.429991 4.455050 2.190501 8 N 2.553324 5.243066 7.424720 2.768463 4.370392 9 N 9.349439 12.644581 13.137095 8.987592 10.100139 10 C 7.260939 5.823938 6.008669 4.044489 2.083251 11 C 6.608273 3.982751 5.083806 3.770315 1.344627 12 C 4.095691 3.021920 5.801186 2.419257 1.447046 13 C 4.035364 2.884658 4.878975 1.403789 2.488186 14 C 2.848535 2.997915 5.891213 2.440803 3.845890 15 C 3.718170 3.810746 5.632610 2.951367 5.044763 16 C 1.733805 4.213794 7.179619 2.945698 4.276642 17 C 1.718289 6.315234 9.541078 4.988870 5.934674 18 C 2.539870 6.324945 8.794062 4.082417 5.336978 19 C 8.192392 11.533031 12.242873 7.958243 9.108396 20 C 3.986416 7.605980 9.487480 4.750029 6.028643 21 C 4.704847 8.678071 10.824887 6.059840 6.997612 22 C 6.079115 9.900984 11.616920 6.941118 7.896164 23 C 6.761253 10.172318 11.204254 6.743489 7.944650 24 C 6.292608 9.280436 9.918077 5.597218 7.105412 25 C 4.975588 7.967284 8.988553 4.468391 6.098835 26 C 5.263952 2.374407 3.622364 2.357783 2.979350 27 C 6.429038 3.622958 2.346723 2.644880 3.598256 28 C 7.599110 4.075515 1.344150 4.029205 4.598976 29 C 7.841536 3.614960 2.350923 4.942683 5.073406 30 C 6.920993 2.342432 3.607691 4.794683 4.652867 31 C 5.597157 1.355067 4.064879 3.684067 3.643506 32 H 8.058940 6.898840 6.640296 4.772320 3.124775 33 H 6.771266 3.358704 4.874831 4.247066 2.133571 34 H 4.134353 4.783070 5.735165 0.973789 3.225694 35 H 2.847536 2.274575 6.229443 3.356978 4.116909 36 H 2.454461 7.225674 10.619863 6.051485 6.859903 37 H 4.432792 8.680807 11.346352 6.560493 7.243718 38 H 6.778252 10.755157 12.655821 7.958069 8.734013 39 H 7.115194 9.726603 9.764249 5.786132 7.437753 40 H 4.914611 7.361919 7.996764 3.632142 5.622792 41 H 6.572214 4.511510 2.587579 2.245948 3.716700 42 H 8.875783 4.501284 2.595332 5.985955 6.035331 43 H 7.359413 2.554854 4.506136 5.764106 5.386989 44 H 4.133054 2.332414 6.141248 3.360039 2.075827 45 H 3.538571 3.866104 6.737684 2.712073 2.044549 46 H 4.209710 4.653257 5.518192 2.611996 5.165925 47 H 3.468495 4.386870 6.610322 3.936385 5.954354 48 H 4.613141 3.477475 4.914635 3.344775 5.238399 6 7 8 9 10 6 N 0.000000 7 N 2.261559 0.000000 8 N 4.463498 6.423262 0.000000 9 N 9.119216 11.211644 7.625010 0.000000 10 C 1.319966 1.359451 5.748522 9.900921 0.000000 11 C 2.203675 1.320929 5.644832 11.274673 2.087691 12 C 2.436586 3.601622 3.344836 9.963570 3.473503 13 C 3.302261 4.373940 2.956908 9.970841 4.272973 14 C 4.628619 5.867488 2.474800 10.038015 5.724816 15 C 5.747163 6.876471 3.182743 10.375850 6.759035 16 C 4.749431 6.432230 1.302662 8.885513 6.008315 17 C 6.071175 8.064583 2.305074 7.760413 7.389416 18 C 5.268238 7.374914 1.379601 6.862493 6.574148 19 C 8.195833 10.345132 6.482748 1.159722 9.063016 20 C 5.631800 7.859952 2.463297 5.387844 6.859814 21 C 6.515458 8.768318 3.726296 4.831172 7.705600 22 C 7.223429 9.478608 4.871057 3.508524 8.306498 23 C 7.149589 9.361627 5.079930 2.595355 8.136826 24 C 6.351145 8.513166 4.247535 3.509859 7.335699 25 C 5.541297 7.723269 2.868366 4.832659 6.656796 26 C 4.001348 4.279248 4.422345 11.313499 4.597121 27 C 4.343645 4.330944 5.190309 11.489741 4.673108 28 C 5.407518 4.864447 6.541447 12.804983 5.487945 29 C 6.101185 5.328028 7.210770 13.888443 6.167756 30 C 5.863416 5.282184 6.683044 13.752228 6.110142 31 C 4.881903 4.777031 5.351967 12.529825 5.373893 32 H 2.099047 2.151108 6.380547 9.615816 1.080749 33 H 3.231800 2.148230 6.121216 12.212968 3.147349 34 H 3.252154 4.995546 1.934709 8.132657 4.370295 35 H 5.106068 6.105098 3.316685 10.931849 6.142798 36 H 6.941992 8.962382 3.347686 7.717883 8.249423 37 H 6.879687 9.088947 4.065531 5.634823 8.096069 38 H 8.041461 10.281093 5.828112 3.490216 9.094641 39 H 6.614044 8.660410 4.887795 3.492639 7.475346 40 H 5.154803 7.220253 2.524816 5.646459 6.240458 41 H 4.134030 4.402940 4.941078 10.689781 4.475186 42 H 7.037769 6.035578 8.285581 14.891331 6.976512 43 H 6.662029 5.962632 7.441180 14.660912 6.884564 44 H 3.260894 3.971264 4.038557 10.877678 4.124591 45 H 2.517371 4.194797 2.735329 9.115537 3.752088 46 H 5.641551 6.902168 3.002949 9.652681 6.636845 47 H 6.653930 7.874215 3.486387 10.574999 7.729574 48 H 6.076695 6.861513 4.185399 11.332751 6.940244 11 12 13 14 15 11 C 0.000000 12 C 2.523374 0.000000 13 C 3.343347 1.553579 0.000000 14 C 4.761075 2.549734 1.563955 0.000000 15 C 5.837648 3.921394 2.559942 1.535492 0.000000 16 C 5.441404 2.967523 2.521338 1.506407 2.487566 17 C 7.218429 4.773776 4.810684 3.917148 4.684650 18 C 6.663101 4.354188 4.257261 3.669176 4.360278 19 C 10.320528 8.892663 8.892004 8.910670 9.277803 20 C 7.364686 5.317741 5.262646 4.931826 5.495628 21 C 8.333739 6.337606 6.493210 6.137942 6.787630 22 C 9.203444 7.409575 7.555642 7.334519 7.902919 23 C 9.205730 7.603670 7.590111 7.529035 7.943082 24 C 8.337513 6.779572 6.571903 6.589805 6.879477 25 C 7.374122 5.593937 5.323952 5.230276 5.568431 26 C 3.217952 2.512226 1.526223 2.538069 3.004161 27 C 3.598907 3.566856 2.532854 3.629362 3.682990 28 C 4.232840 4.701707 3.806329 4.779327 4.686495 29 C 4.541011 5.063391 4.350680 5.133884 5.128110 30 C 4.239496 4.382939 3.849014 4.427778 4.661124 31 C 3.582704 3.107845 2.563052 3.125083 3.626718 32 H 3.131153 4.459908 5.201343 6.633835 7.613376 33 H 1.080502 2.856368 3.533929 4.814215 5.836046 34 H 4.357615 2.650544 1.924641 2.493827 3.082583 35 H 4.878147 2.751535 2.166684 1.092226 2.154831 36 H 8.142867 5.731874 5.869715 4.953875 5.684609 37 H 8.572914 6.486231 6.781753 6.303554 7.067610 38 H 10.031676 8.262048 8.512135 8.264152 8.883609 39 H 8.590001 7.243082 6.916917 7.065278 7.216669 40 H 6.840485 5.127820 4.620507 4.608386 4.789444 41 H 3.899698 3.805977 2.724607 3.871256 3.833580 42 H 5.364606 6.107893 5.433518 6.185693 6.096288 43 H 4.897675 5.066037 4.698250 5.102223 5.374345 44 H 2.737962 1.090478 2.190008 2.810267 4.228771 45 H 3.309939 1.090374 2.180582 2.760254 4.196897 46 H 6.016492 4.218719 2.780170 2.168998 1.091972 47 H 6.795676 4.716229 3.511050 2.172033 1.092416 48 H 5.800395 4.242741 2.824375 2.173838 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431577 0.000000 18 C 2.226557 1.365971 0.000000 19 C 7.735399 6.614074 5.702775 0.000000 20 C 3.596509 2.537581 1.474738 4.228122 0.000000 21 C 4.717059 3.035011 2.503603 3.719814 1.400103 22 C 5.972999 4.411797 3.775542 2.453636 2.420832 23 C 6.316689 5.203028 4.267150 1.435633 2.792490 24 C 5.538177 4.939134 3.764699 2.454214 2.420801 25 C 4.155471 3.756486 2.486750 3.720697 1.399685 26 C 3.866612 6.243163 5.749853 10.263651 6.751807 27 C 4.882792 7.242269 6.557729 10.505560 7.368098 28 C 6.138547 8.535939 7.911753 11.842013 8.749735 29 C 6.585650 8.991000 8.552676 12.885973 9.541891 30 C 5.873706 8.212585 7.955526 12.698399 9.081147 31 C 4.527086 6.846640 6.598052 11.454724 7.748040 32 H 6.802793 8.005294 7.101875 8.873124 7.178134 33 H 5.698852 7.611559 7.191930 11.227916 8.045531 34 H 2.460181 4.202744 3.182861 7.075677 3.778119 35 H 2.119953 4.266533 4.328860 9.791083 5.699069 36 H 3.490068 1.079748 2.208439 6.611033 2.939615 37 H 4.822946 2.753724 2.729054 4.585018 2.160865 38 H 6.859974 5.077703 4.648968 2.674675 3.403800 39 H 6.179694 5.875591 4.633402 2.675685 3.403844 40 H 3.777624 4.022576 2.686042 4.594341 2.150581 41 H 4.905033 7.145878 6.287163 9.748683 6.910576 42 H 7.650970 10.058881 9.630624 13.904949 10.613929 43 H 6.516854 8.770574 8.654122 13.589109 9.854759 44 H 3.358692 5.097404 4.952708 9.790302 6.060696 45 H 2.576658 3.927687 3.506560 8.031574 4.421885 46 H 2.771928 4.807585 4.203863 8.591709 5.104173 47 H 2.697775 4.501725 4.416757 9.467351 5.611237 48 H 3.440284 5.716865 5.413092 10.250896 6.539193 21 22 23 24 25 21 C 0.000000 22 C 1.385601 0.000000 23 C 2.407703 1.399549 0.000000 24 C 2.788638 2.426044 1.398990 0.000000 25 C 2.413992 2.788853 2.407823 1.386158 0.000000 26 C 8.007708 9.045017 9.002011 7.908881 6.706010 27 C 8.682542 9.585751 9.343835 8.138335 7.062219 28 C 10.065754 10.969214 10.704780 9.479287 8.427406 29 C 10.820263 11.823394 11.685979 10.516079 9.382761 30 C 10.294251 11.397769 11.422833 10.347022 9.124305 31 C 8.937403 10.065215 10.150168 9.124790 7.869819 32 H 7.934043 8.366391 8.091663 7.344462 6.857524 33 H 9.044074 10.000906 10.060892 9.174011 8.127561 34 H 5.096641 5.982502 5.822232 4.712853 3.531659 35 H 6.793302 8.061569 8.386353 7.535048 6.162610 36 H 2.942395 4.261604 5.272031 5.280630 4.280626 37 H 1.084460 2.133572 3.385823 3.872854 3.401542 38 H 2.147157 1.083887 2.157020 3.407674 3.872712 39 H 3.872613 3.407798 2.156481 1.083983 2.147769 40 H 3.395202 3.872406 3.391062 2.142751 1.083569 41 H 8.243768 9.032068 8.658182 7.399955 6.425633 42 H 11.898354 12.890387 12.725074 11.535593 10.424129 43 H 11.020705 12.176386 12.284933 11.255588 10.000173 44 H 6.998052 8.150544 8.471295 7.718828 6.494455 45 H 5.340348 6.428691 6.725290 6.024489 4.850877 46 H 6.462948 7.449865 7.320232 6.160182 4.928823 47 H 6.816739 7.973834 8.116453 7.143506 5.827429 48 H 7.844733 8.946854 8.939043 7.825480 6.543340 26 27 28 29 30 26 C 0.000000 27 C 1.393685 0.000000 28 C 2.405847 1.385379 0.000000 29 C 2.824878 2.428754 1.385028 0.000000 30 C 2.442888 2.786028 2.381060 1.390393 0.000000 31 C 1.394831 2.379001 2.720763 2.393902 1.384248 32 H 5.568918 5.504314 6.286716 7.055980 7.107526 33 H 3.042187 3.525429 3.900391 3.889681 3.446322 34 H 3.197093 3.608725 4.993211 5.876840 5.635349 35 H 2.757535 4.039274 4.997872 5.054500 4.098384 36 H 7.296703 8.317377 9.605961 10.030532 9.207567 37 H 8.305241 9.120666 10.489315 11.129299 10.478991 38 H 10.016279 10.601762 11.986034 12.810011 12.338669 39 H 8.136733 8.181941 9.470118 10.599845 10.572301 40 H 5.901493 6.143001 7.486605 8.491017 8.323613 41 H 2.145779 1.081632 2.146204 3.402930 3.867554 42 H 3.907849 3.404516 2.147314 1.083161 2.162451 43 H 3.409949 3.868943 3.377686 2.162439 1.083413 44 H 2.749648 3.988870 4.923851 4.982622 4.054709 45 H 3.461243 4.469547 5.690280 6.120801 5.429644 46 H 3.332374 3.678745 4.772066 5.477967 5.250200 47 H 4.010997 4.743674 5.668275 5.992119 5.428159 48 H 2.669244 3.205967 3.957901 4.273206 3.878672 31 32 33 34 35 31 C 0.000000 32 H 6.412030 0.000000 33 H 2.986784 4.162027 0.000000 34 H 4.435367 5.005937 4.923391 0.000000 35 H 2.822743 7.125958 4.725439 3.495801 0.000000 36 H 7.844064 8.817817 8.541613 5.242630 5.211692 37 H 9.100198 8.391478 9.217666 5.626953 6.805752 38 H 10.991592 9.111980 10.833776 7.003146 8.928593 39 H 9.426283 7.393407 9.452097 4.998668 8.072865 40 H 7.126959 6.506637 7.553088 2.756743 5.623669 41 H 3.366901 5.161645 4.103584 3.168209 4.521920 42 H 3.386795 7.816198 4.651777 6.930106 6.061979 43 H 2.135447 7.900885 3.968621 6.556999 4.570962 44 H 2.818338 5.160035 2.703219 3.631395 2.566294 45 H 4.112583 4.600500 3.799738 2.536930 3.068899 46 H 4.259961 7.383592 6.171764 2.653756 3.061286 47 H 4.434674 8.582851 6.759408 3.896686 2.513768 48 H 3.079098 7.835317 5.638618 3.748005 2.474139 36 37 38 39 40 36 H 0.000000 37 H 2.336573 0.000000 38 H 4.727038 2.458056 0.000000 39 H 6.291099 4.956791 4.302383 0.000000 40 H 4.746675 4.297493 4.956272 2.472723 0.000000 41 H 8.221606 8.793456 10.070381 7.341029 5.461700 42 H 11.094507 12.212387 13.881471 11.578701 9.512734 43 H 9.716385 11.121622 13.085444 11.533372 9.241142 44 H 5.987691 7.000903 8.946981 8.243524 6.076105 45 H 4.833403 5.444984 7.240906 6.599506 4.559855 46 H 5.818554 6.900569 8.477085 6.381373 4.041054 47 H 5.393790 7.007634 8.908089 7.554444 5.156263 48 H 6.714718 8.126285 9.937578 8.086775 5.700717 41 42 43 44 45 41 H 0.000000 42 H 4.287694 0.000000 43 H 4.950550 2.519184 0.000000 44 H 4.471397 5.979442 4.534720 0.000000 45 H 4.538810 7.175902 6.085608 1.772356 0.000000 46 H 3.518117 6.438203 6.084852 4.762071 4.408647 47 H 4.912293 6.911997 6.008944 4.910497 4.851407 48 H 3.563504 5.174785 4.577321 4.425579 4.754898 46 47 48 46 H 0.000000 47 H 1.776155 0.000000 48 H 1.774315 1.771398 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321100 0.0729827 0.0655305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5350365581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4925822979 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000016 0.000005 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3456 3380. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1400 614. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000003255 0.000002820 0.000000690 2 9 -0.000001828 0.000002341 0.000003995 3 9 -0.000006250 0.000001797 0.000002703 4 8 -0.000001698 0.000006273 -0.000008742 5 7 0.000003342 -0.000005160 0.000006354 6 7 -0.000006572 -0.000000437 -0.000003475 7 7 0.000000091 0.000001030 -0.000003048 8 7 -0.000000612 -0.000000262 0.000003023 9 7 -0.000002682 -0.000005891 -0.000003264 10 6 -0.000000504 -0.000002514 -0.000002177 11 6 0.000004627 -0.000000299 0.000002735 12 6 0.000008876 0.000006678 0.000000221 13 6 0.000005352 -0.000008555 0.000006415 14 6 0.000002250 0.000001253 0.000000505 15 6 -0.000001457 -0.000002134 -0.000001596 16 6 -0.000004929 -0.000000901 0.000000086 17 6 0.000001792 -0.000001252 0.000001327 18 6 -0.000000808 0.000000673 0.000001834 19 6 0.000003722 0.000003884 0.000001398 20 6 0.000001327 -0.000000777 -0.000000829 21 6 0.000002843 -0.000002160 0.000001269 22 6 -0.000002723 -0.000000183 -0.000002361 23 6 0.000000697 -0.000005481 -0.000002228 24 6 -0.000002568 -0.000000949 -0.000002257 25 6 -0.000000814 0.000000072 0.000000908 26 6 0.000001822 -0.000000984 0.000001054 27 6 -0.000002775 0.000000110 0.000002677 28 6 0.000004857 -0.000001264 -0.000007121 29 6 0.000000242 0.000000978 0.000003109 30 6 -0.000001102 0.000001642 0.000000109 31 6 0.000001242 0.000000120 -0.000000342 32 1 0.000002368 -0.000001812 0.000000324 33 1 0.000001600 -0.000000049 0.000000294 34 1 -0.000004545 0.000001985 -0.000001045 35 1 0.000000036 0.000002833 -0.000000404 36 1 -0.000000817 0.000000789 0.000000393 37 1 -0.000000276 0.000000519 0.000000250 38 1 0.000000512 -0.000001548 -0.000000676 39 1 -0.000001119 -0.000002566 -0.000001559 40 1 -0.000000806 -0.000001405 -0.000001408 41 1 -0.000000859 -0.000000313 -0.000000090 42 1 -0.000000178 0.000000730 -0.000000263 43 1 -0.000000078 0.000001707 0.000001091 44 1 0.000000175 0.000002663 0.000000137 45 1 0.000001427 -0.000000654 -0.000000325 46 1 -0.000003008 0.000003235 0.000000370 47 1 -0.000002019 0.000001189 0.000000578 48 1 -0.000001431 0.000002231 -0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008876 RMS 0.000002781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011108 RMS 0.000001820 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= 1.88D-09 DEPred=-1.42D-10 R=-1.32D+01 Trust test=-1.32D+01 RLast= 3.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 ITU= -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00006 0.00264 0.00400 0.00425 0.00747 Eigenvalues --- 0.00799 0.01009 0.01225 0.01370 0.01721 Eigenvalues --- 0.01805 0.01890 0.01935 0.01971 0.02080 Eigenvalues --- 0.02131 0.02147 0.02161 0.02180 0.02202 Eigenvalues --- 0.02227 0.02233 0.02241 0.02275 0.02333 Eigenvalues --- 0.02361 0.02470 0.02602 0.02640 0.02699 Eigenvalues --- 0.03211 0.03587 0.04303 0.04565 0.04819 Eigenvalues --- 0.05040 0.05110 0.05372 0.05433 0.05586 Eigenvalues --- 0.05750 0.05926 0.06253 0.06692 0.07483 Eigenvalues --- 0.08231 0.08337 0.09127 0.09560 0.11090 Eigenvalues --- 0.12948 0.13739 0.14001 0.14647 0.15028 Eigenvalues --- 0.15623 0.15819 0.15864 0.15944 0.15963 Eigenvalues --- 0.15997 0.16017 0.16040 0.16633 0.17951 Eigenvalues --- 0.18265 0.19721 0.19964 0.21142 0.21382 Eigenvalues --- 0.21782 0.22178 0.22350 0.22581 0.23359 Eigenvalues --- 0.23491 0.24255 0.24302 0.24648 0.24977 Eigenvalues --- 0.25199 0.25377 0.25895 0.26681 0.27135 Eigenvalues --- 0.28498 0.29448 0.29526 0.30309 0.31074 Eigenvalues --- 0.33046 0.33288 0.33986 0.34376 0.34578 Eigenvalues --- 0.34841 0.34964 0.35103 0.35174 0.35498 Eigenvalues --- 0.35513 0.35521 0.35554 0.35612 0.35732 Eigenvalues --- 0.35852 0.36171 0.36329 0.36950 0.37161 Eigenvalues --- 0.37911 0.38681 0.39800 0.40321 0.42274 Eigenvalues --- 0.42973 0.43902 0.44549 0.45399 0.46001 Eigenvalues --- 0.46530 0.47121 0.47462 0.48055 0.49000 Eigenvalues --- 0.49280 0.49349 0.49632 0.51142 0.51555 Eigenvalues --- 0.52764 0.53266 0.55571 0.55940 0.61198 Eigenvalues --- 0.62224 0.68184 1.28475 Eigenvalue 1 is 6.44D-05 Eigenvector: D63 D65 D67 D75 D76 1 -0.29693 -0.29055 -0.27084 0.25841 0.25163 D73 D74 D19 D18 D64 1 0.23747 0.23069 -0.21939 -0.21673 -0.20870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 88 87 86 85 84 RFO step: Lambda=-1.46958446D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01446 0.09423 0.60906 0.01745 0.26480 Iteration 1 RMS(Cart)= 0.00007051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27642 0.00000 -0.00001 0.00000 -0.00001 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00001 0.00000 0.00001 2.56071 R4 2.54008 -0.00001 -0.00002 0.00000 -0.00002 2.54006 R5 2.65278 -0.00001 -0.00003 0.00000 -0.00003 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55537 -0.00001 -0.00002 0.00000 -0.00002 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73452 -0.00001 -0.00002 0.00000 -0.00002 2.73450 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 -0.00001 2.49619 R13 2.46167 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93584 0.00000 0.00001 0.00000 0.00001 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90166 0.00000 0.00001 0.00000 0.00001 2.90167 R24 2.84670 0.00001 0.00000 0.00000 0.00001 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06353 0.00000 -0.00001 0.00000 -0.00001 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 -0.00001 0.00000 0.00000 2.64502 R35 2.61841 0.00000 -0.00001 0.00000 -0.00001 2.61840 R36 2.04933 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64476 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 -0.00001 0.00000 -0.00001 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00001 0.00000 0.00001 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86216 -0.00001 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0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11559 0.00000 0.00001 0.00000 0.00001 -3.11558 D88 0.01623 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13854 0.00000 -0.00001 0.00000 -0.00001 3.13853 D90 0.00082 0.00000 -0.00001 0.00000 -0.00001 0.00081 D91 0.00670 0.00000 -0.00001 0.00000 -0.00001 0.00669 D92 -3.13102 0.00000 -0.00001 0.00000 -0.00001 -3.13103 D93 3.14104 0.00000 0.00001 0.00000 0.00002 3.14106 D94 0.00235 0.00000 0.00002 0.00000 0.00002 0.00237 D95 -0.00443 0.00000 0.00001 0.00000 0.00001 -0.00441 D96 3.14007 0.00000 0.00002 0.00000 0.00002 3.14008 D97 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D98 -3.13551 0.00000 0.00001 0.00000 0.00001 -3.13550 D99 3.13866 0.00000 -0.00001 0.00000 -0.00001 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10908 0.00000 -0.00001 0.00000 -0.00001 -3.10909 D102 0.02651 0.00000 -0.00001 0.00000 -0.00001 0.02650 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00152 D104 3.13710 0.00000 0.00000 0.00000 0.00000 3.13710 D105 -0.02299 0.00000 0.00002 0.00000 0.00002 -0.02297 D106 3.10790 0.00000 0.00002 0.00000 0.00001 3.10791 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13956 0.00000 -0.00001 0.00000 -0.00001 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00401 0.00000 -0.00001 0.00000 -0.00001 0.00401 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00016 0.00000 0.00001 0.00000 0.00001 0.00017 D115 -0.00095 0.00000 -0.00001 0.00000 -0.00001 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00059 0.00000 0.00001 0.00000 0.00001 0.00060 D118 3.14119 0.00000 0.00001 0.00000 0.00001 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00041 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13194 0.00000 -0.00001 0.00000 -0.00001 3.13193 D122 0.00087 0.00000 -0.00001 0.00000 -0.00001 0.00086 D123 -0.00868 0.00000 -0.00001 0.00000 -0.00001 -0.00869 D124 -3.13975 0.00000 0.00000 0.00000 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-1.920516D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992420 7.926278 6.674486 2 9 0 -2.012824 10.810188 2.836186 3 9 0 2.405701 9.478130 -0.005462 4 8 0 1.073158 8.394347 4.464427 5 7 0 1.118377 11.165206 5.087056 6 7 0 2.145384 10.901991 5.926405 7 7 0 2.710385 12.537572 4.470276 8 7 0 -0.510284 7.358252 6.485309 9 7 0 3.788289 4.284547 11.982177 10 6 0 3.071112 11.749468 5.517597 11 6 0 1.475769 12.135520 4.227529 12 6 0 -0.105456 10.395136 5.143030 13 6 0 -0.065147 9.168714 4.190195 14 6 0 -1.364593 8.317170 4.369816 15 6 0 -1.370800 7.101471 3.431845 16 6 0 -1.497901 7.857760 5.798257 17 6 0 -2.208669 7.236075 8.038992 18 6 0 -0.890100 7.008178 7.764562 19 6 0 2.997592 4.747233 11.271069 20 6 0 0.110570 6.431329 8.681488 21 6 0 -0.107799 6.401577 10.064137 22 6 0 0.833107 5.847189 10.916915 23 6 0 2.017932 5.319321 10.391283 24 6 0 2.251954 5.351869 9.012390 25 6 0 1.301713 5.905066 8.168324 26 6 0 0.058990 9.653598 2.748380 27 6 0 1.184433 9.329547 1.992920 28 6 0 1.307935 9.805470 0.697725 29 6 0 0.345574 10.605369 0.104158 30 6 0 -0.782870 10.935012 0.846551 31 6 0 -0.904611 10.458176 2.140362 32 1 0 4.038777 11.805470 5.995623 33 1 0 0.813998 12.512967 3.461319 34 1 0 0.913092 7.954405 5.318297 35 1 0 -2.220338 8.953361 4.133338 36 1 0 -2.756997 7.022394 8.944273 37 1 0 -1.011015 6.829458 10.485061 38 1 0 0.658665 5.829546 11.986527 39 1 0 3.171163 4.943535 8.608238 40 1 0 1.476978 5.926915 7.099246 41 1 0 1.959547 8.711341 2.425293 42 1 0 0.477180 10.960387 -0.910674 43 1 0 -1.567715 11.557574 0.433975 44 1 0 -0.945216 11.045639 4.896462 45 1 0 -0.213819 10.059731 6.174862 46 1 0 -0.489617 6.482497 3.612913 47 1 0 -2.265653 6.497501 3.598672 48 1 0 -1.362893 7.423531 2.388151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899908 0.000000 3 F 8.727524 5.419659 0.000000 4 O 4.651062 4.243906 4.788545 0.000000 5 N 5.468934 3.872580 5.516989 2.840312 0.000000 6 N 5.984273 5.181561 6.105915 3.094403 1.352232 7 N 7.657973 5.287987 5.430032 4.454981 2.190501 8 N 2.553320 5.243051 7.424753 2.768528 4.370417 9 N 9.349428 12.644606 13.137288 8.987712 10.100227 10 C 7.260964 5.823970 6.008821 4.044481 2.083243 11 C 6.608330 3.982791 5.083769 3.770224 1.344628 12 C 4.095751 3.021895 5.801188 2.419254 1.447035 13 C 4.035379 2.884653 4.878972 1.403775 2.488186 14 C 2.848530 2.997893 5.891181 2.440807 3.845892 15 C 3.718156 3.810720 5.632543 2.951386 5.044766 16 C 1.733800 4.213768 7.179614 2.945738 4.276671 17 C 1.718290 6.315206 9.541093 4.988938 5.934748 18 C 2.539867 6.324925 8.794103 4.082492 5.337031 19 C 8.192384 11.533037 12.243034 7.958346 9.108449 20 C 3.986411 7.605969 9.487557 4.750118 6.028699 21 C 4.704836 8.678032 10.824957 6.059913 6.997643 22 C 6.079101 9.900953 11.617018 6.941199 7.896197 23 C 6.761245 10.172321 11.204391 6.743591 7.944709 24 C 6.292602 9.280467 9.918232 5.597339 7.105500 25 C 4.975584 7.967313 8.988679 4.468513 6.098925 26 C 5.263939 2.374410 3.622359 2.357767 2.979374 27 C 6.429022 3.622961 2.346722 2.644868 3.598290 28 C 7.599084 4.075526 1.344141 4.029196 4.599026 29 C 7.841489 3.614964 2.350916 4.942665 5.073452 30 C 6.920941 2.342438 3.607688 4.794668 4.652915 31 C 5.597119 1.355072 4.064876 3.684051 3.643539 32 H 8.058953 6.898877 6.640517 4.772339 3.124767 33 H 6.771335 3.358745 4.874661 4.246930 2.133572 34 H 4.134376 4.783028 5.735157 0.973789 3.225656 35 H 2.847534 2.274526 6.229388 3.356968 4.116899 36 H 2.454457 7.225642 10.619879 6.051558 6.859995 37 H 4.432771 8.680733 11.346386 6.560540 7.243719 38 H 6.778236 10.755110 12.655912 7.958141 8.734031 39 H 7.115189 9.726660 9.764442 5.786269 7.437865 40 H 4.914611 7.361981 7.996908 3.632295 5.622917 41 H 6.572211 4.511510 2.587584 2.245938 3.716720 42 H 8.875731 4.501293 2.595320 5.985938 6.035383 43 H 7.359353 2.554863 4.506132 5.764092 5.387040 44 H 4.133138 2.332372 6.141220 3.360035 2.075823 45 H 3.538626 3.866052 6.737696 2.712085 2.044539 46 H 4.209722 4.653210 5.518090 2.611993 5.165898 47 H 3.468462 4.386864 6.610256 3.936396 5.954361 48 H 4.613110 3.477440 4.914576 3.344809 5.238408 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463522 6.423271 0.000000 9 N 9.119324 11.211732 7.625022 0.000000 10 C 1.319968 1.359453 5.748534 9.901019 0.000000 11 C 2.203669 1.320927 5.644844 11.274754 2.087685 12 C 2.436567 3.601610 3.344885 9.963657 3.473486 13 C 3.302290 4.373925 2.956935 9.970910 4.272986 14 C 4.628630 5.867481 2.474808 10.038042 5.724819 15 C 5.747202 6.876452 3.182776 10.375907 6.759055 16 C 4.749451 6.432250 1.302665 8.885523 6.008331 17 C 6.071222 8.064657 2.305075 7.760395 7.389468 18 C 5.268279 7.374958 1.379602 6.862490 6.574183 19 C 8.195898 10.345175 6.482756 1.159722 9.063065 20 C 5.631853 7.859997 2.463300 5.387842 6.859856 21 C 6.515473 8.768345 3.726289 4.831169 7.705611 22 C 7.223453 9.478636 4.871052 3.508523 8.306515 23 C 7.149656 9.361675 5.079936 2.595355 8.136879 24 C 6.351260 8.513241 4.247549 3.509863 7.335794 25 C 5.541411 7.723344 2.868383 4.832661 6.656888 26 C 4.001421 4.279267 4.422366 11.313593 4.597186 27 C 4.343767 4.330964 5.190340 11.489880 4.673214 28 C 5.407659 4.864503 6.541476 12.805139 5.488086 29 C 6.101300 5.328107 7.210780 13.888571 6.167888 30 C 5.863504 5.282273 6.683046 13.752322 6.110253 31 C 4.881963 4.777089 5.351970 12.529897 5.373967 32 H 2.099048 2.151112 6.380556 9.615916 1.080750 33 H 3.231792 2.148228 6.121219 12.213039 3.147344 34 H 3.252169 4.995480 1.934764 8.132768 4.370272 35 H 5.106053 6.105090 3.316689 10.931867 6.142787 36 H 6.942055 8.962482 3.347689 7.717865 8.249496 37 H 6.879659 9.088950 4.065510 5.634824 8.096045 38 H 8.041462 10.281109 5.828103 3.490213 9.094638 39 H 6.614200 8.660510 4.887815 3.492646 7.475479 40 H 5.154969 7.220357 2.524848 5.646463 6.240593 41 H 4.134159 4.402926 4.941118 10.689941 4.475281 42 H 7.037895 6.035672 8.285591 14.891470 6.976661 43 H 6.662108 5.962739 7.441176 14.660991 6.884675 44 H 3.260863 3.971261 4.038617 10.877766 4.124570 45 H 2.517334 4.194791 2.735372 9.115620 3.752064 46 H 5.641578 6.902101 3.003004 9.652774 6.636836 47 H 6.653955 7.874205 3.486385 10.574996 7.729585 48 H 6.076753 6.861505 4.185439 11.332838 6.940285 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343314 1.553586 0.000000 14 C 4.761061 2.549751 1.563954 0.000000 15 C 5.837612 3.921413 2.559945 1.535497 0.000000 16 C 5.441427 2.967574 2.521358 1.506410 2.487576 17 C 7.218510 4.773862 4.810719 3.917152 4.684650 18 C 6.663150 4.354259 4.257295 3.669183 4.360300 19 C 10.320571 8.892726 8.892055 8.910691 9.277862 20 C 7.364735 5.317811 5.262687 4.931837 5.495662 21 C 8.333774 6.337650 6.493232 6.137941 6.787659 22 C 9.203477 7.409619 7.555670 7.334521 7.902955 23 C 9.205779 7.603738 7.590161 7.529053 7.943132 24 C 8.337582 6.779665 6.571973 6.589834 6.879530 25 C 7.374192 5.594037 5.324022 5.230306 5.568478 26 C 3.217932 2.512225 1.526222 2.538048 3.004126 27 C 3.598866 3.566860 2.532851 3.629336 3.682939 28 C 4.232826 4.701714 3.806331 4.779298 4.686431 29 C 4.541024 5.063385 4.350674 5.133845 5.128035 30 C 4.239538 4.382932 3.849012 4.427742 4.661056 31 C 3.582730 3.107835 2.563050 3.125053 3.626669 32 H 3.131149 4.459891 5.201369 6.633845 7.613414 33 H 1.080503 2.856354 3.533862 4.814181 5.835966 34 H 4.357534 2.650533 1.924607 2.493805 3.082589 35 H 4.878136 2.751530 2.166670 1.092227 2.154833 36 H 8.142974 5.731971 5.869753 4.953876 5.684598 37 H 8.572927 6.486245 6.781749 6.303533 7.067623 38 H 10.031700 8.262078 8.512153 8.264147 8.883643 39 H 8.590088 7.243193 6.917004 7.065318 7.216728 40 H 6.840580 5.127951 4.620605 4.608431 4.789494 41 H 3.899628 3.805983 2.724602 3.871234 3.833541 42 H 5.364629 6.107889 5.433514 6.185653 6.096206 43 H 4.897741 5.066030 4.698250 5.102188 5.374277 44 H 2.737971 1.090480 2.190019 2.810299 4.228792 45 H 3.309941 1.090374 2.180578 2.760252 4.196910 46 H 6.016407 4.218717 2.780142 2.168988 1.091969 47 H 6.795657 4.716254 3.511055 2.172042 1.092416 48 H 5.800358 4.242752 2.824388 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735406 6.614062 5.702772 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717053 3.035005 2.503598 3.719811 1.400103 22 C 5.972994 4.411785 3.775535 2.453635 2.420829 23 C 6.316695 5.203016 4.267148 1.435633 2.792488 24 C 5.538190 4.939119 3.764696 2.454220 2.420797 25 C 4.155487 3.756474 2.486750 3.720700 1.399683 26 C 3.866612 6.243178 5.749879 10.263725 6.751848 27 C 4.882792 7.242289 6.557766 10.505675 7.368161 28 C 6.138542 8.535952 7.911787 11.842141 8.749799 29 C 6.585629 8.990989 8.552687 12.886073 9.541930 30 C 5.873682 8.212566 7.955527 12.698468 9.081169 31 C 4.527069 6.846630 6.598054 11.454775 7.748059 32 H 6.802805 8.005330 7.101900 8.873168 7.178167 33 H 5.698869 7.611648 7.191978 11.227952 8.045576 34 H 2.460200 4.202805 3.182932 7.075775 3.778208 35 H 2.119956 4.266538 4.328864 9.791094 5.699075 36 H 3.490068 1.079748 2.208444 6.611024 2.939618 37 H 4.822924 2.753719 2.729043 4.585019 2.160864 38 H 6.859965 5.077693 4.648960 2.674670 3.403797 39 H 6.179713 5.875575 4.633400 2.675693 3.403840 40 H 3.777650 4.022564 2.686045 4.594347 2.150580 41 H 4.905041 7.145912 6.287213 9.748818 6.910655 42 H 7.650947 10.058867 9.630635 13.905057 10.613969 43 H 6.516826 8.770545 8.654113 13.589164 9.854770 44 H 3.358760 5.097508 4.952790 9.790367 6.060773 45 H 2.576698 3.927778 3.506634 8.031633 4.421958 46 H 2.771951 4.807619 4.203917 8.591806 5.104243 47 H 2.697762 4.501686 4.416738 9.467358 5.611223 48 H 3.440291 5.716859 5.413118 10.250982 6.539239 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788637 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007732 9.045052 9.002077 7.908969 6.706090 27 C 8.682593 9.585819 9.343936 8.138457 7.062325 28 C 10.065806 10.969288 10.704891 9.479418 8.427516 29 C 10.820286 11.823438 11.686061 10.516185 9.382847 30 C 10.294253 11.397787 11.422889 10.347104 9.124374 31 C 8.937400 10.065224 10.150211 9.124858 7.869879 32 H 7.934038 8.366394 8.091710 7.344561 6.857616 33 H 9.044114 10.000943 10.060934 9.174063 8.127614 34 H 5.096714 5.982582 5.822330 4.712968 3.531780 35 H 6.793291 8.061560 8.386362 7.535071 6.162634 36 H 2.942407 4.261604 5.272024 5.280614 4.280613 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872405 3.391063 2.142751 1.083570 41 H 8.243838 9.032158 8.658303 7.400094 6.425755 42 H 11.898379 12.890436 12.725163 11.535705 10.424218 43 H 11.020693 12.176390 12.284976 11.255658 10.000231 44 H 6.998103 8.150593 8.471365 7.718923 6.494556 45 H 5.340393 6.428735 6.725356 6.024580 4.850976 46 H 6.463020 7.449944 7.320320 6.160266 4.928901 47 H 6.816727 7.973825 8.116450 7.143499 5.827418 48 H 7.844769 8.946903 8.939116 7.825563 6.543413 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394832 2.379001 2.720769 2.393899 1.384247 32 H 5.569008 5.504462 6.286908 7.056157 7.107666 33 H 3.042090 3.525277 3.900252 3.889586 3.446294 34 H 3.197064 3.608708 4.993197 5.876813 5.635319 35 H 2.757494 4.039229 4.997822 5.054436 4.098319 36 H 7.296719 8.317399 9.605973 10.030518 9.207543 37 H 8.305234 9.120685 10.489333 11.129285 10.478955 38 H 10.016304 10.601822 11.986099 12.810043 12.338674 39 H 8.136846 8.182092 9.470282 10.599986 10.572415 40 H 5.901601 6.143131 7.486737 8.491129 8.323710 41 H 2.145776 1.081632 2.146208 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409950 3.868945 3.377691 2.162440 1.083413 44 H 2.749630 3.988851 4.923829 4.982585 4.054673 45 H 3.461235 4.469554 5.690291 6.120792 5.429626 46 H 3.332306 3.678656 4.771965 5.477862 5.250109 47 H 4.010974 4.743629 5.668216 5.992054 5.428105 48 H 2.669216 3.205928 3.957839 4.273122 3.878590 31 32 33 34 35 31 C 0.000000 32 H 6.412123 0.000000 33 H 2.986755 4.162025 0.000000 34 H 4.435333 5.005934 4.923279 0.000000 35 H 2.822686 7.125949 4.725420 3.495772 0.000000 36 H 7.844051 8.817873 8.541731 5.242699 5.211692 37 H 9.100160 8.391432 9.217694 5.627001 6.805720 38 H 10.991588 9.111957 10.833809 7.003217 8.928576 39 H 9.426379 7.393555 9.452158 4.998794 8.072901 40 H 7.127049 6.506781 7.553154 2.756894 5.623712 41 H 3.366901 5.161791 4.103412 3.168200 4.521884 42 H 3.386795 7.816397 4.651695 6.930081 6.061914 43 H 2.135448 7.901021 3.968645 6.556968 4.570900 44 H 2.818306 5.160008 2.703242 3.631388 2.566305 45 H 4.112559 4.600468 3.799748 2.536933 3.068875 46 H 4.259888 7.383609 6.171625 2.653759 3.061275 47 H 4.434642 8.582875 6.759360 3.896677 2.513796 48 H 3.079041 7.835386 5.638519 3.748024 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336602 0.000000 38 H 4.727044 2.458059 0.000000 39 H 6.291077 4.956791 4.302383 0.000000 40 H 4.746656 4.297492 4.956272 2.472722 0.000000 41 H 8.221644 8.793497 10.070464 7.341198 5.461844 42 H 11.094488 12.212373 13.881508 11.578849 9.512847 43 H 9.716348 11.121570 13.085432 11.533475 9.241229 44 H 5.987806 7.000925 8.947016 8.243636 6.076235 45 H 4.833509 5.444998 7.240936 6.599613 4.559984 46 H 5.818582 6.900628 8.477164 6.381457 4.041125 47 H 5.393735 7.007615 8.908081 7.554438 5.156246 48 H 6.714698 8.126296 9.937620 8.086874 5.700802 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471384 5.979406 4.534685 0.000000 45 H 4.538827 7.175895 6.085585 1.772361 0.000000 46 H 3.518037 6.438092 6.084763 4.762072 4.408656 47 H 4.912252 6.911923 6.008891 4.910537 4.851418 48 H 3.563487 5.174695 4.577234 4.425578 4.754903 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321114 0.0729818 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5298697752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4874156561 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1283 225. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 3670 3669. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000127 0.000001465 0.000001013 2 9 0.000000441 0.000001721 0.000001145 3 9 -0.000001178 -0.000000121 -0.000000489 4 8 -0.000000289 -0.000000283 -0.000000106 5 7 0.000001118 -0.000000378 0.000000232 6 7 0.000001398 -0.000001150 -0.000000209 7 7 0.000001932 -0.000001026 0.000000135 8 7 -0.000000013 0.000000312 0.000000019 9 7 -0.000000131 -0.000002993 -0.000001723 10 6 0.000001737 -0.000001239 -0.000000405 11 6 0.000001586 -0.000000440 0.000000326 12 6 0.000000849 0.000000266 0.000000439 13 6 -0.000000078 0.000000392 0.000000204 14 6 -0.000000496 0.000001061 0.000000443 15 6 -0.000001424 0.000001230 0.000000330 16 6 -0.000000354 0.000000835 0.000000386 17 6 0.000000103 0.000000882 0.000000510 18 6 -0.000000177 0.000000192 0.000000223 19 6 -0.000000240 -0.000002508 -0.000001596 20 6 -0.000000114 -0.000000516 -0.000000401 21 6 0.000000278 -0.000000527 -0.000000284 22 6 0.000000316 -0.000001297 -0.000000550 23 6 -0.000000107 -0.000001749 -0.000001135 24 6 -0.000000523 -0.000001664 -0.000001180 25 6 -0.000000604 -0.000000942 -0.000000768 26 6 -0.000000268 0.000000652 0.000000297 27 6 -0.000000582 0.000000197 -0.000000193 28 6 -0.000000879 0.000000392 -0.000000051 29 6 -0.000000568 0.000000930 0.000000389 30 6 -0.000000152 0.000001412 0.000000696 31 6 -0.000000196 0.000001355 0.000000816 32 1 0.000001852 -0.000002027 -0.000000532 33 1 0.000001423 0.000000136 0.000000582 34 1 -0.000000277 -0.000000294 -0.000000338 35 1 -0.000000185 0.000001593 0.000000876 36 1 0.000000283 0.000001008 0.000000720 37 1 0.000000709 -0.000000199 0.000000099 38 1 0.000000638 -0.000001335 -0.000000611 39 1 -0.000000909 -0.000002025 -0.000001533 40 1 -0.000000849 -0.000000864 -0.000000870 41 1 -0.000000844 -0.000000325 -0.000000482 42 1 -0.000000725 0.000001069 0.000000406 43 1 0.000000033 0.000001904 0.000001146 44 1 0.000001144 0.000000808 0.000000855 45 1 0.000001001 0.000000114 0.000000440 46 1 -0.000001628 0.000000764 -0.000000101 47 1 -0.000001624 0.000001731 0.000000468 48 1 -0.000001551 0.000001479 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002993 RMS 0.000000956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000366 RMS 0.000000058 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 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 DE= -2.02D-09 DEPred=-1.92D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 ITU= 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00004 0.00101 0.00160 0.00269 0.00280 Eigenvalues --- 0.00724 0.00814 0.00830 0.01242 0.01496 Eigenvalues --- 0.01590 0.01748 0.01868 0.01954 0.02018 Eigenvalues --- 0.02057 0.02108 0.02136 0.02161 0.02176 Eigenvalues --- 0.02195 0.02220 0.02237 0.02258 0.02286 Eigenvalues --- 0.02363 0.02464 0.02513 0.02656 0.02727 Eigenvalues --- 0.03095 0.03261 0.03689 0.04227 0.04584 Eigenvalues --- 0.04763 0.05039 0.05347 0.05478 0.05549 Eigenvalues --- 0.05605 0.06172 0.06356 0.06523 0.07176 Eigenvalues --- 0.07848 0.08569 0.09171 0.09626 0.11472 Eigenvalues --- 0.12696 0.13581 0.13941 0.14796 0.14968 Eigenvalues --- 0.15405 0.15543 0.15785 0.15892 0.15963 Eigenvalues --- 0.15984 0.16014 0.16099 0.16867 0.17873 Eigenvalues --- 0.18090 0.18924 0.20023 0.20709 0.21376 Eigenvalues --- 0.21448 0.22155 0.22300 0.22561 0.23074 Eigenvalues --- 0.23491 0.23926 0.24054 0.24670 0.24983 Eigenvalues --- 0.25100 0.25462 0.25912 0.26669 0.27827 Eigenvalues --- 0.28667 0.29396 0.29918 0.31288 0.31643 Eigenvalues --- 0.32615 0.33215 0.33717 0.34174 0.34492 Eigenvalues --- 0.34574 0.34841 0.35091 0.35289 0.35355 Eigenvalues --- 0.35506 0.35550 0.35625 0.35635 0.35709 Eigenvalues --- 0.35996 0.36135 0.36509 0.36707 0.36797 Eigenvalues --- 0.37403 0.38079 0.39003 0.41971 0.42494 Eigenvalues --- 0.42889 0.43624 0.44384 0.45166 0.45688 Eigenvalues --- 0.46195 0.46980 0.47212 0.47392 0.48387 Eigenvalues --- 0.48857 0.49507 0.50001 0.51861 0.51931 Eigenvalues --- 0.52624 0.55183 0.55748 0.57186 0.62241 Eigenvalues --- 0.64178 0.67544 1.27266 Eigenvalue 1 is 4.11D-05 Eigenvector: D63 D65 D67 D73 D75 1 -0.33598 -0.32296 -0.31703 0.22742 0.21998 D64 D66 D74 D68 D76 1 -0.20762 -0.19460 0.19143 -0.18867 0.18399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 89 88 87 86 85 RFO step: Lambda=-1.68166291D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.25226 0.00681 0.00755 -0.23252 -0.03409 Iteration 1 RMS(Cart)= 0.00003739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93586 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95544 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78684 R32 2.71295 0.00000 0.00000 0.00001 0.00001 2.71296 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64501 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00001 0.00001 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86212 0.00000 0.00000 0.00001 0.00001 1.86213 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 -0.00001 -0.00001 2.11149 A5 2.25693 0.00000 0.00000 0.00001 0.00001 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00001 0.00001 1.90192 A17 1.85913 0.00000 0.00000 -0.00001 -0.00001 1.85912 A18 1.93073 0.00000 0.00000 0.00001 0.00001 1.93074 A19 1.91786 0.00000 0.00000 -0.00002 -0.00002 1.91784 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 -0.00001 -0.00001 1.91419 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00001 0.00001 1.90786 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92736 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88978 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89625 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11023 0.00000 0.00000 -0.00001 -0.00001 2.11023 A44 2.24674 0.00000 0.00000 0.00001 0.00001 2.24675 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08171 0.00000 0.00000 0.00000 0.00000 2.08172 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07664 0.00000 0.00000 0.00000 0.00000 2.07664 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.09203 0.00000 0.00000 -0.00001 -0.00001 2.09202 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06945 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13781 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14107 0.00000 0.00000 -0.00001 -0.00001 3.14106 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00006 D2 3.12797 0.00000 0.00000 0.00002 0.00002 3.12799 D3 0.00816 0.00000 0.00000 0.00001 0.00001 0.00816 D4 -3.11254 0.00000 0.00000 0.00000 0.00000 -3.11254 D5 1.25267 0.00000 0.00000 0.00000 -0.00001 1.25267 D6 -0.86165 0.00000 0.00000 0.00001 0.00000 -0.86165 D7 -2.96207 0.00000 0.00000 0.00001 0.00000 -2.96207 D8 0.00543 0.00000 0.00000 0.00001 0.00001 0.00543 D9 3.08586 0.00000 0.00000 -0.00001 0.00000 3.08586 D10 -0.00664 0.00000 0.00000 -0.00001 -0.00001 -0.00665 D11 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D12 -3.08045 0.00000 0.00000 0.00001 0.00001 -3.08045 D13 0.06780 0.00000 0.00000 0.00003 0.00003 0.06783 D14 -1.58915 0.00000 0.00000 0.00002 0.00002 -1.58913 D15 2.55223 0.00000 0.00000 -0.00001 -0.00001 2.55223 D16 0.50800 0.00000 0.00000 0.00000 -0.00001 0.50800 D17 1.47796 0.00000 0.00000 0.00000 0.00000 1.47796 D18 -0.66385 0.00000 0.00000 -0.00003 -0.00002 -0.66387 D19 -2.70808 0.00000 0.00000 -0.00003 -0.00002 -2.70810 D20 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D21 3.13202 0.00000 0.00000 0.00000 0.00001 3.13202 D22 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13568 0.00000 0.00000 -0.00001 -0.00001 -3.13569 D24 0.00460 0.00000 0.00000 0.00001 0.00001 0.00460 D25 3.13922 0.00000 0.00000 -0.00002 -0.00002 3.13920 D26 -0.00829 0.00000 0.00000 0.00000 0.00000 -0.00829 D27 -3.13613 0.00000 0.00000 -0.00003 -0.00003 -3.13615 D28 0.01499 0.00000 0.00000 0.00001 0.00001 0.01499 D29 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13673 D30 0.94593 0.00000 0.00000 0.00001 0.00002 0.94595 D31 3.06867 0.00000 0.00000 0.00001 0.00001 3.06868 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2.04239 D51 -1.06649 0.00000 0.00000 0.00002 0.00002 -1.06647 D52 -2.13191 0.00000 0.00000 0.00003 0.00003 -2.13188 D53 1.04243 0.00000 0.00000 0.00002 0.00002 1.04245 D54 1.00572 0.00000 0.00000 0.00000 0.00000 1.00572 D55 3.10258 0.00000 0.00000 0.00000 0.00000 3.10258 D56 -1.08943 0.00000 0.00000 0.00000 0.00000 -1.08943 D57 -1.13280 0.00000 0.00000 0.00000 0.00000 -1.13281 D58 0.96406 0.00000 0.00000 -0.00001 -0.00001 0.96405 D59 3.05523 0.00000 0.00000 0.00000 -0.00001 3.05523 D60 3.08364 0.00000 0.00000 0.00000 0.00000 3.08364 D61 -1.10268 0.00000 0.00000 0.00000 0.00000 -1.10269 D62 0.98849 0.00000 0.00000 0.00000 0.00000 0.98849 D63 2.36882 0.00000 0.00000 -0.00007 -0.00007 2.36875 D64 -0.78778 0.00000 0.00000 -0.00004 -0.00004 -0.78782 D65 -1.76583 0.00000 0.00000 -0.00007 -0.00006 -1.76590 D66 1.36076 0.00000 0.00000 -0.00004 -0.00004 1.36072 D67 0.30881 0.00000 0.00000 -0.00007 -0.00006 0.30875 D68 -2.84778 0.00000 0.00000 -0.00004 -0.00004 -2.84782 D69 -0.01464 0.00000 0.00000 -0.00001 -0.00001 -0.01464 D70 3.13796 0.00000 0.00000 -0.00001 -0.00001 3.13795 D71 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02662 0.00000 0.00000 0.00000 0.00000 -0.02662 D73 2.83223 0.00000 0.00000 0.00004 0.00004 2.83227 D74 -0.30744 0.00000 0.00000 0.00004 0.00004 -0.30741 D75 -0.32087 0.00000 0.00000 0.00004 0.00004 -0.32083 D76 2.82264 0.00000 0.00000 0.00004 0.00003 2.82268 D77 3.13189 0.00000 0.00000 -0.00001 -0.00001 3.13188 D78 -0.02869 0.00000 0.00000 0.00000 0.00000 -0.02870 D79 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D80 3.11099 0.00000 0.00000 0.00000 0.00000 3.11099 D81 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D82 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D83 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D84 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11559 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01623 D89 3.13853 0.00000 0.00000 -0.00001 -0.00001 3.13852 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00669 0.00000 0.00000 -0.00001 -0.00001 0.00668 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00001 0.00001 3.14107 D94 0.00237 0.00000 0.00000 0.00001 0.00001 0.00237 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00319 D101 -3.10909 0.00000 0.00000 -0.00001 0.00000 -3.10910 D102 0.02650 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D104 3.13710 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 -0.00001 -0.00001 -0.00192 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00097 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00001 0.00001 0.00087 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.013203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992384 7.926349 6.674505 2 9 0 -2.012807 10.810211 2.836188 3 9 0 2.405677 9.478093 -0.005493 4 8 0 1.073181 8.394372 4.464429 5 7 0 1.118353 11.165234 5.087049 6 7 0 2.145375 10.902015 5.926376 7 7 0 2.710333 12.537627 4.470269 8 7 0 -0.510272 7.358223 6.485301 9 7 0 3.788247 4.284478 11.982201 10 6 0 3.071087 11.749512 5.517572 11 6 0 1.475721 12.135561 4.227528 12 6 0 -0.105461 10.395136 5.143032 13 6 0 -0.065135 9.168719 4.190190 14 6 0 -1.364571 8.317159 4.369812 15 6 0 -1.370762 7.101455 3.431847 16 6 0 -1.497881 7.857755 5.798254 17 6 0 -2.208640 7.236139 8.039011 18 6 0 -0.890082 7.008191 7.764568 19 6 0 2.997566 4.747173 11.271082 20 6 0 0.110577 6.431328 8.681493 21 6 0 -0.107800 6.401570 10.064140 22 6 0 0.833090 5.847163 10.916922 23 6 0 2.017911 5.319275 10.391293 24 6 0 2.251942 5.351829 9.012400 25 6 0 1.301715 5.905051 8.168334 26 6 0 0.058994 9.653600 2.748372 27 6 0 1.184427 9.329533 1.992903 28 6 0 1.307922 9.805449 0.697703 29 6 0 0.345565 10.605359 0.104144 30 6 0 -0.782867 10.935017 0.846546 31 6 0 -0.904604 10.458184 2.140358 32 1 0 4.038760 11.805513 5.995583 33 1 0 0.813930 12.513019 3.461342 34 1 0 0.913126 7.954427 5.318300 35 1 0 -2.220321 8.953341 4.133330 36 1 0 -2.756970 7.022499 8.944300 37 1 0 -1.011011 6.829461 10.485064 38 1 0 0.658641 5.829517 11.986533 39 1 0 3.171148 4.943485 8.608251 40 1 0 1.476991 5.926901 7.099258 41 1 0 1.959538 8.711319 2.425271 42 1 0 0.477166 10.960374 -0.910689 43 1 0 -1.567707 11.557588 0.433976 44 1 0 -0.945247 11.045619 4.896501 45 1 0 -0.213784 10.059708 6.174860 46 1 0 -0.489571 6.482493 3.612921 47 1 0 -2.265608 6.497475 3.598678 48 1 0 -1.362858 7.423509 2.388152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899888 0.000000 3 F 8.727504 5.419658 0.000000 4 O 4.651054 4.243910 4.788548 0.000000 5 N 5.468871 3.872542 5.517031 2.840312 0.000000 6 N 5.984216 5.181522 6.105930 3.094376 1.352231 7 N 7.657906 5.287934 5.430102 4.454982 2.190498 8 N 2.553320 5.243077 7.424757 2.768547 4.370453 9 N 9.349429 12.644642 13.137349 8.987753 10.100310 10 C 7.260906 5.823924 6.008857 4.044466 2.083244 11 C 6.608261 3.982739 5.083839 3.770233 1.344627 12 C 4.095685 3.021885 5.801215 2.419248 1.447033 13 C 4.035355 2.884656 4.878973 1.403775 2.488187 14 C 2.848529 2.997919 5.891165 2.440809 3.845890 15 C 3.718190 3.810762 5.632513 2.951393 5.044768 16 C 1.733799 4.213784 7.179605 2.945744 4.276671 17 C 1.718290 6.315196 9.541086 4.988937 5.934707 18 C 2.539867 6.324934 8.794105 4.082501 5.337033 19 C 8.192386 11.533070 12.243082 7.958382 9.108524 20 C 3.986409 7.605982 9.487570 4.750134 6.028724 21 C 4.704827 8.678044 10.824974 6.059929 6.997669 22 C 6.079093 9.900971 11.617049 6.941223 7.896244 23 C 6.761243 10.172349 11.204432 6.743623 7.944775 24 C 6.292604 9.280496 9.918270 5.597373 7.105567 25 C 4.975586 7.967335 8.988705 4.468541 6.098973 26 C 5.263917 2.374409 3.622360 2.357771 2.979377 27 C 6.429002 3.622961 2.346722 2.644871 3.598320 28 C 7.599066 4.075526 1.344140 4.029201 4.599055 29 C 7.841469 3.614962 2.350917 4.942668 5.073460 30 C 6.920921 2.342435 3.607688 4.794671 4.652902 31 C 5.597098 1.355071 4.064875 3.684055 3.643523 32 H 8.058898 6.898831 6.640539 4.772313 3.124767 33 H 6.771262 3.358693 4.874769 4.246958 2.133570 34 H 4.134379 4.783039 5.735158 0.973789 3.225659 35 H 2.847518 2.274556 6.229372 3.356967 4.116891 36 H 2.454452 7.225619 10.619871 6.051557 6.859939 37 H 4.432760 8.680741 11.346399 6.560552 7.243734 38 H 6.778225 10.755127 12.655945 7.958164 8.734077 39 H 7.115194 9.726694 9.764487 5.786307 7.437943 40 H 4.914623 7.362009 7.996931 3.632327 5.622966 41 H 6.572191 4.511510 2.587584 2.245941 3.716766 42 H 8.875711 4.501289 2.595321 5.985942 6.035391 43 H 7.359334 2.554860 4.506131 5.764095 5.387017 44 H 4.133026 2.332379 6.141284 3.360037 2.075828 45 H 3.538570 3.866066 6.737701 2.712047 2.044532 46 H 4.209761 4.653247 5.518061 2.612000 5.165902 47 H 3.468515 4.386911 6.610221 3.936401 5.954361 48 H 4.613136 3.477488 4.914540 3.344815 5.238412 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.463554 6.423308 0.000000 9 N 9.119421 11.211847 7.625030 0.000000 10 C 1.319969 1.359454 5.748570 9.901135 0.000000 11 C 2.203669 1.320927 5.644879 11.274849 2.087688 12 C 2.436558 3.601608 3.344906 9.963701 3.473482 13 C 3.302274 4.373924 2.956954 9.970948 4.272977 14 C 4.628617 5.867477 2.474809 10.038054 5.724812 15 C 5.747186 6.876455 3.182759 10.375899 6.759047 16 C 4.749447 6.432248 1.302666 8.885531 6.008330 17 C 6.071187 8.064614 2.305075 7.760393 7.389433 18 C 5.268283 7.374962 1.379602 6.862493 6.574190 19 C 8.195986 10.345276 6.482762 1.159721 9.063169 20 C 5.631883 7.860028 2.463300 5.387847 6.859891 21 C 6.515511 8.768379 3.726292 4.831172 7.705653 22 C 7.223514 9.478697 4.871056 3.508526 8.306584 23 C 7.149735 9.361762 5.079940 2.595358 8.136970 24 C 6.351336 8.513330 4.247549 3.509870 7.335883 25 C 5.541461 7.723404 2.868380 4.832668 6.656948 26 C 4.001405 4.279269 4.422382 11.313638 4.597176 27 C 4.343770 4.331005 5.190348 11.489932 4.673231 28 C 5.407662 4.864546 6.541486 12.805195 5.488103 29 C 6.101287 5.328117 7.210791 13.888622 6.167881 30 C 5.863477 5.282251 6.683062 13.752366 6.110225 31 C 4.881935 4.777064 5.351990 12.529939 5.373940 32 H 2.099049 2.151115 6.380588 9.616045 1.080750 33 H 3.231791 2.148228 6.121255 12.213128 3.147346 34 H 3.252148 4.995481 1.934790 8.132800 4.370261 35 H 5.106039 6.105078 3.316690 10.931877 6.142776 36 H 6.942009 8.962421 3.347691 7.717867 8.249447 37 H 6.879687 9.088967 4.065517 5.634823 8.096073 38 H 8.041524 10.281168 5.828109 3.490214 9.094707 39 H 6.614284 8.660615 4.887815 3.492655 7.475582 40 H 5.155012 7.220417 2.524845 5.646467 6.240647 41 H 4.134177 4.402992 4.941121 10.689996 4.475320 42 H 7.037883 6.035683 8.285602 14.891523 6.976655 43 H 6.662073 5.962698 7.441195 14.661033 6.884636 44 H 3.260860 3.971276 4.038611 10.877782 4.124577 45 H 2.517311 4.194780 2.735379 9.115632 3.752046 46 H 5.641560 6.902108 3.002983 9.652764 6.636828 47 H 6.653940 7.874205 3.486357 10.574969 7.729577 48 H 6.076737 6.861509 4.185427 11.332836 6.940277 11 12 13 14 15 11 C 0.000000 12 C 2.523363 0.000000 13 C 3.343319 1.553588 0.000000 14 C 4.761061 2.549749 1.563954 0.000000 15 C 5.837619 3.921413 2.559946 1.535498 0.000000 16 C 5.441426 2.967567 2.521360 1.506410 2.487575 17 C 7.218466 4.773816 4.810707 3.917152 4.684670 18 C 6.663152 4.354248 4.257299 3.669183 4.360301 19 C 10.320655 8.892764 8.892088 8.910699 9.277852 20 C 7.364760 5.317814 5.262698 4.931837 5.495654 21 C 8.333800 6.337655 6.493244 6.137941 6.787652 22 C 9.203527 7.409638 7.555691 7.334524 7.902946 23 C 9.205852 7.603770 7.590190 7.529059 7.943120 24 C 8.337657 6.779698 6.572002 6.589838 6.879516 25 C 7.374245 5.594056 5.324044 5.230308 5.568467 26 C 3.217942 2.512234 1.526223 2.538046 3.004128 27 C 3.598916 3.566881 2.532851 3.629323 3.682918 28 C 4.232876 4.701737 3.806333 4.779289 4.686414 29 C 4.541042 5.063399 4.350675 5.133843 5.128034 30 C 4.239524 4.382938 3.849013 4.427749 4.661073 31 C 3.582711 3.107838 2.563053 3.125064 3.626690 32 H 3.131153 4.459885 5.201354 6.633833 7.613398 33 H 1.080502 2.856360 3.533882 4.814190 5.835990 34 H 4.357542 2.650528 1.924612 2.493814 3.082598 35 H 4.878127 2.751527 2.166667 1.092227 2.154835 36 H 8.142911 5.731912 5.869736 4.953873 5.684624 37 H 8.572939 6.486244 6.781758 6.303535 7.067621 38 H 10.031748 8.262096 8.512173 8.264151 8.883635 39 H 8.590178 7.243232 6.917037 7.065323 7.216713 40 H 6.840635 5.127972 4.620629 4.608436 4.789486 41 H 3.899697 3.806007 2.724602 3.871215 3.833505 42 H 5.364649 6.107904 5.433515 6.185650 6.096205 43 H 4.897709 5.066032 4.698251 5.102201 5.374304 44 H 2.737989 1.090480 2.190029 2.810290 4.228795 45 H 3.309939 1.090373 2.180568 2.760251 4.196901 46 H 6.016419 4.218716 2.780143 2.168988 1.091970 47 H 6.795661 4.716251 3.511055 2.172041 1.092416 48 H 5.800368 4.242757 2.824390 2.173842 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735413 6.614062 5.702775 0.000000 20 C 3.596512 2.537572 1.474734 4.228126 0.000000 21 C 4.717052 3.034993 2.503594 3.719817 1.400102 22 C 5.972995 4.411774 3.775532 2.453643 2.420829 23 C 6.316699 5.203012 4.267147 1.435637 2.792490 24 C 5.538192 4.939119 3.764696 2.454222 2.420797 25 C 4.155487 3.756476 2.486749 3.720703 1.399682 26 C 3.866613 6.243167 5.749883 10.263762 6.751861 27 C 4.882787 7.242280 6.557769 10.505718 7.368174 28 C 6.138539 8.535945 7.911792 11.842186 8.749813 29 C 6.585629 8.990980 8.552691 12.886114 9.541942 30 C 5.873686 8.212556 7.955531 12.698505 9.081181 31 C 4.527076 6.846619 6.598061 11.454811 7.748072 32 H 6.802803 8.005298 7.101908 8.873282 7.178203 33 H 5.698870 7.611600 7.191978 11.228030 8.045598 34 H 2.460215 4.202812 3.182947 7.075803 3.778225 35 H 2.119953 4.266528 4.328860 9.791102 5.699072 36 H 3.490066 1.079748 2.208448 6.611029 2.939622 37 H 4.822926 2.753703 2.729041 4.585023 2.160865 38 H 6.859967 5.077679 4.648958 2.674679 3.403798 39 H 6.179716 5.875578 4.633401 2.675693 3.403841 40 H 3.777654 4.022575 2.686049 4.594346 2.150581 41 H 4.905032 7.145904 6.287215 9.748863 6.910668 42 H 7.650946 10.058857 9.630639 13.905101 10.613981 43 H 6.516834 8.770535 8.654119 13.589200 9.854782 44 H 3.358726 5.097418 4.952744 9.790376 6.060743 45 H 2.576691 3.927728 3.506609 8.031642 4.421941 46 H 2.771952 4.807645 4.203920 8.591792 5.104236 47 H 2.697758 4.501713 4.416734 9.467330 5.611206 48 H 3.440290 5.716875 5.413119 10.250976 6.539234 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407704 1.399554 0.000000 24 C 2.788637 2.426046 1.398991 0.000000 25 C 2.413989 2.788852 2.407824 1.386157 0.000000 26 C 8.007745 9.045075 9.002109 7.909001 6.706114 27 C 8.682608 9.585846 9.343973 8.138492 7.062350 28 C 10.065823 10.969317 10.704930 9.479456 8.427542 29 C 10.820300 11.823462 11.686097 10.516219 9.382871 30 C 10.294264 11.397808 11.422920 10.347136 9.124397 31 C 8.937412 10.065246 10.150242 9.124890 7.869903 32 H 7.934086 8.366471 8.091810 7.344654 6.857676 33 H 9.044133 10.000984 10.061001 9.174136 8.127666 34 H 5.096729 5.982603 5.822357 4.712995 3.531804 35 H 6.793289 8.061561 8.386367 7.535074 6.162635 36 H 2.942396 4.261594 5.272025 5.280622 4.280623 37 H 1.084461 2.133569 3.385827 3.872853 3.401539 38 H 2.147155 1.083888 2.157024 3.407677 3.872712 39 H 3.872612 3.407801 2.156481 1.083984 2.147770 40 H 3.395202 3.872405 3.391061 2.142748 1.083569 41 H 8.243855 9.032187 8.658342 7.400131 6.425780 42 H 11.898392 12.890461 12.725199 11.535740 10.424243 43 H 11.020704 12.176409 12.285007 11.255689 10.000253 44 H 6.998070 8.150576 8.471367 7.718930 6.494549 45 H 5.340384 6.428735 6.725361 6.024580 4.850964 46 H 6.463012 7.449933 7.320306 6.160249 4.928888 47 H 6.816709 7.973802 8.116422 7.143469 5.827393 48 H 7.844764 8.946897 8.939109 7.825554 6.543407 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381067 1.390394 0.000000 31 C 1.394833 2.379001 2.720770 2.393898 1.384246 32 H 5.568990 5.504466 6.286912 7.056140 7.107632 33 H 3.042126 3.525360 3.900341 3.889641 3.446303 34 H 3.197070 3.608710 4.993201 5.876817 5.635325 35 H 2.757489 4.039215 4.997811 5.054431 4.098324 36 H 7.296702 8.317388 9.605962 10.030502 9.207524 37 H 8.305243 9.120697 10.489346 11.129294 10.478962 38 H 10.016327 10.601850 11.986129 12.810068 12.338695 39 H 8.136883 8.182134 9.470326 10.600027 10.572453 40 H 5.901628 6.143156 7.486763 8.491155 8.323737 41 H 2.145776 1.081632 2.146209 3.402929 3.867556 42 H 3.907845 3.404513 2.147309 1.083163 2.162453 43 H 3.409950 3.868944 3.377690 2.162439 1.083413 44 H 2.749668 3.988903 4.923890 4.982641 4.054717 45 H 3.461236 4.469555 5.690297 6.120800 5.429636 46 H 3.332310 3.678636 4.771950 5.477864 5.250126 47 H 4.010974 4.743607 5.668197 5.992053 5.428124 48 H 2.669218 3.205902 3.957817 4.273122 3.878611 31 32 33 34 35 31 C 0.000000 32 H 6.412091 0.000000 33 H 2.986755 4.162027 0.000000 34 H 4.435342 5.005913 4.923301 0.000000 35 H 2.822694 7.125936 4.725416 3.495779 0.000000 36 H 7.844031 8.817829 8.541661 5.242706 5.211677 37 H 9.100169 8.391467 9.217696 5.627015 6.805719 38 H 10.991609 9.112037 10.833846 7.003238 8.928578 39 H 9.426416 7.393661 9.452249 4.998822 8.072905 40 H 7.127076 6.506830 7.553214 2.756922 5.623716 41 H 3.366901 5.161814 4.103508 3.168198 4.521865 42 H 3.386793 7.816381 4.651749 6.930085 6.061909 43 H 2.135447 7.900976 3.968626 6.556975 4.570911 44 H 2.818343 5.160015 2.703267 3.631381 2.566294 45 H 4.112569 4.600447 3.799752 2.536894 3.068889 46 H 4.259908 7.383591 6.171656 2.653765 3.061277 47 H 4.434664 8.582859 6.759378 3.896685 2.513799 48 H 3.079067 7.835368 5.638551 3.748032 2.474122 36 37 38 39 40 36 H 0.000000 37 H 2.336576 0.000000 38 H 4.727028 2.458056 0.000000 39 H 6.291090 4.956791 4.302387 0.000000 40 H 4.746676 4.297493 4.956272 2.472718 0.000000 41 H 8.221636 8.793510 10.070495 7.341241 5.461868 42 H 11.094472 12.212383 13.881534 11.578891 9.512873 43 H 9.716327 11.121577 13.085451 11.533512 9.241256 44 H 5.987696 7.000882 8.946996 8.243654 6.076236 45 H 4.833449 5.444991 7.240938 6.599614 4.559970 46 H 5.818618 6.900626 8.477155 6.381437 4.041114 47 H 5.393771 7.007606 8.908059 7.554404 5.156226 48 H 6.714718 8.126295 9.937615 8.086864 5.700798 41 42 43 44 45 41 H 0.000000 42 H 4.287692 0.000000 43 H 4.950552 2.519185 0.000000 44 H 4.471433 5.979463 4.534722 0.000000 45 H 4.538822 7.175905 6.085598 1.772360 0.000000 46 H 3.517999 6.438093 6.084790 4.762073 4.408635 47 H 4.912214 6.911922 6.008923 4.910530 4.851412 48 H 3.563446 5.174693 4.577268 4.425596 4.754900 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774317 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321130 0.0729810 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5284184459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4859643525 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000069 0.000008 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3274 3011. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1400 614. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 4 cycles NFock= 4 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 -0.000000153 0.000000802 0.000000830 2 9 -0.000000140 0.000001382 0.000001836 3 9 -0.000000688 -0.000000245 -0.000000874 4 8 -0.000000079 -0.000000993 -0.000000964 5 7 0.000000553 -0.000002409 0.000000043 6 7 0.000003096 0.000000408 0.000000840 7 7 0.000003368 -0.000000851 -0.000000263 8 7 0.000000045 0.000001656 -0.000000581 9 7 0.000000474 -0.000003116 -0.000001989 10 6 0.000000588 -0.000002248 -0.000001385 11 6 0.000001600 0.000001078 0.000001778 12 6 0.000000943 -0.000001599 0.000000829 13 6 -0.000000530 0.000001920 0.000001309 14 6 -0.000000649 -0.000000391 0.000000333 15 6 -0.000000903 0.000001417 0.000000808 16 6 0.000001226 0.000001681 0.000001192 17 6 -0.000000865 0.000001740 0.000000375 18 6 -0.000001186 0.000000055 -0.000000780 19 6 -0.000003294 -0.000001642 -0.000002067 20 6 -0.000000179 -0.000001234 0.000000014 21 6 0.000000561 -0.000000850 0.000001092 22 6 0.000002741 -0.000002488 -0.000000605 23 6 0.000000667 -0.000001257 -0.000001210 24 6 -0.000000794 -0.000001232 0.000000712 25 6 0.000000682 -0.000001931 -0.000001244 26 6 0.000000856 0.000000280 0.000000255 27 6 -0.000000801 0.000000430 -0.000000807 28 6 -0.000001913 0.000000605 0.000001713 29 6 0.000000007 0.000000637 -0.000000167 30 6 0.000000133 0.000001444 -0.000000425 31 6 -0.000000098 0.000001175 0.000002499 32 1 0.000001335 -0.000001641 -0.000000694 33 1 0.000001406 -0.000000008 -0.000000210 34 1 -0.000001088 -0.000000205 -0.000000951 35 1 -0.000000761 0.000001964 0.000000168 36 1 0.000000871 0.000000732 0.000000847 37 1 0.000000354 0.000000096 -0.000000040 38 1 0.000000688 -0.000001306 -0.000001292 39 1 -0.000001305 -0.000001947 -0.000001515 40 1 -0.000001314 -0.000000613 -0.000001413 41 1 -0.000000920 -0.000000183 -0.000000537 42 1 -0.000000653 0.000001024 0.000000429 43 1 -0.000000206 0.000001990 0.000001187 44 1 0.000001300 0.000001196 -0.000000220 45 1 0.000000284 0.000000481 0.000000871 46 1 -0.000002127 0.000001090 -0.000000287 47 1 -0.000001650 0.000001661 0.000000409 48 1 -0.000001484 0.000001445 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003368 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 0.000002384 RMS 0.000000547 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= 3.75D-10 DEPred=-1.01D-11 R=-3.70D+01 Trust test=-3.70D+01 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00010 0.00178 0.00267 0.00301 0.00446 Eigenvalues --- 0.00702 0.00865 0.00936 0.01397 0.01563 Eigenvalues --- 0.01597 0.01797 0.01882 0.01921 0.02003 Eigenvalues --- 0.02072 0.02088 0.02131 0.02161 0.02177 Eigenvalues --- 0.02200 0.02226 0.02235 0.02246 0.02297 Eigenvalues --- 0.02331 0.02395 0.02505 0.02544 0.02601 Eigenvalues --- 0.03164 0.03240 0.03383 0.04263 0.04448 Eigenvalues --- 0.04924 0.05098 0.05273 0.05496 0.05522 Eigenvalues --- 0.05613 0.05918 0.06468 0.06630 0.07162 Eigenvalues --- 0.08063 0.08398 0.09068 0.09401 0.11451 Eigenvalues --- 0.12501 0.13443 0.14032 0.14544 0.15014 Eigenvalues --- 0.15434 0.15541 0.15804 0.15880 0.15929 Eigenvalues --- 0.15974 0.16003 0.16038 0.16698 0.17076 Eigenvalues --- 0.17715 0.18832 0.19175 0.20868 0.21081 Eigenvalues --- 0.21458 0.21859 0.22294 0.22558 0.22741 Eigenvalues --- 0.23478 0.23522 0.24426 0.24504 0.24679 Eigenvalues --- 0.24953 0.25349 0.25698 0.26216 0.26461 Eigenvalues --- 0.28330 0.29132 0.29800 0.29951 0.31381 Eigenvalues --- 0.31844 0.32724 0.33290 0.34171 0.34385 Eigenvalues --- 0.34576 0.34660 0.34910 0.35116 0.35287 Eigenvalues --- 0.35443 0.35502 0.35565 0.35607 0.35634 Eigenvalues --- 0.35806 0.36044 0.36116 0.36449 0.36608 Eigenvalues --- 0.37567 0.38168 0.38686 0.40356 0.42216 Eigenvalues --- 0.42512 0.43559 0.43873 0.44494 0.45477 Eigenvalues --- 0.46125 0.46887 0.47168 0.47649 0.48043 Eigenvalues --- 0.49015 0.49102 0.49505 0.50891 0.51411 Eigenvalues --- 0.52324 0.52947 0.55537 0.55809 0.61385 Eigenvalues --- 0.62320 0.66530 1.27783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 90 89 88 87 86 RFO step: Lambda=-1.61086334D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02140 0.69334 0.01135 0.10132 0.17259 Iteration 1 RMS(Cart)= 0.00003804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93586 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78684 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71296 0.00000 -0.00001 0.00000 -0.00001 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64501 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 -0.00001 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86213 0.00000 -0.00001 0.00000 -0.00001 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11149 0.00000 0.00001 0.00000 0.00001 2.11150 A5 2.25693 0.00000 -0.00001 0.00000 -0.00001 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15113 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90192 0.00000 -0.00001 0.00000 -0.00001 1.90191 A17 1.85912 0.00000 0.00001 0.00000 0.00001 1.85913 A18 1.93074 0.00000 -0.00001 0.00000 -0.00001 1.93073 A19 1.91784 0.00000 0.00002 0.00000 0.00001 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91419 0.00000 0.00001 0.00000 0.00001 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90786 0.00000 -0.00001 0.00000 -0.00001 1.90785 A26 1.92736 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88978 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89625 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 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-0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.066749D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992422 7.926267 6.674481 2 9 0 -2.012818 10.810195 2.836192 3 9 0 2.405696 9.478126 -0.005468 4 8 0 1.073161 8.394343 4.464424 5 7 0 1.118381 11.165202 5.087056 6 7 0 2.145392 10.901985 5.926399 7 7 0 2.710380 12.537581 4.470283 8 7 0 -0.510283 7.358253 6.485308 9 7 0 3.788287 4.284557 11.982186 10 6 0 3.071115 11.749470 5.517595 11 6 0 1.475766 12.135524 4.227536 12 6 0 -0.105452 10.395131 5.143032 13 6 0 -0.065144 9.168712 4.190194 14 6 0 -1.364592 8.317169 4.369815 15 6 0 -1.370803 7.101471 3.431843 16 6 0 -1.497900 7.857757 5.798255 17 6 0 -2.208671 7.236065 8.038987 18 6 0 -0.890100 7.008175 7.764560 19 6 0 2.997590 4.747238 11.271074 20 6 0 0.110569 6.431328 8.681487 21 6 0 -0.107798 6.401583 10.064136 22 6 0 0.833107 5.847196 10.916916 23 6 0 2.017930 5.319323 10.391285 24 6 0 2.251952 5.351866 9.012391 25 6 0 1.301712 5.905062 8.168324 26 6 0 0.058992 9.653598 2.748380 27 6 0 1.184432 9.329544 1.992917 28 6 0 1.307932 9.805468 0.697722 29 6 0 0.345572 10.605370 0.104157 30 6 0 -0.782869 10.935016 0.846553 31 6 0 -0.904608 10.458180 2.140365 32 1 0 4.038781 11.805472 5.995619 33 1 0 0.813990 12.512976 3.461332 34 1 0 0.913094 7.954400 5.318294 35 1 0 -2.220336 8.953363 4.133338 36 1 0 -2.757000 7.022380 8.944267 37 1 0 -1.011012 6.829470 10.485059 38 1 0 0.658666 5.829559 11.986528 39 1 0 3.171161 4.943530 8.608240 40 1 0 1.476977 5.926908 7.099246 41 1 0 1.959546 8.711336 2.425287 42 1 0 0.477176 10.960388 -0.910674 43 1 0 -1.567713 11.557581 0.433980 44 1 0 -0.945212 11.045635 4.896467 45 1 0 -0.213812 10.059724 6.174863 46 1 0 -0.489622 6.482495 3.612911 47 1 0 -2.265657 6.497504 3.598670 48 1 0 -1.362895 7.423531 2.388149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899911 0.000000 3 F 8.727523 5.419659 0.000000 4 O 4.651065 4.243907 4.788546 0.000000 5 N 5.468942 3.872573 5.516993 2.840313 0.000000 6 N 5.984284 5.181555 6.105913 3.094400 1.352232 7 N 7.657981 5.287979 5.430050 4.454991 2.190501 8 N 2.553320 5.243049 7.424754 2.768528 4.370414 9 N 9.349428 12.644602 13.137297 8.987713 10.100222 10 C 7.260975 5.823962 6.008827 4.044486 2.083244 11 C 6.608335 3.982782 5.083784 3.770231 1.344628 12 C 4.095757 3.021893 5.801191 2.419253 1.447035 13 C 4.035382 2.884653 4.878972 1.403776 2.488186 14 C 2.848530 2.997895 5.891179 2.440808 3.845892 15 C 3.718150 3.810724 5.632543 2.951389 5.044767 16 C 1.733800 4.213768 7.179614 2.945740 4.276672 17 C 1.718290 6.315207 9.541094 4.988941 5.934753 18 C 2.539867 6.324924 8.794104 4.082493 5.337031 19 C 8.192383 11.533034 12.243041 7.958347 9.108446 20 C 3.986411 7.605966 9.487559 4.750119 6.028697 21 C 4.704836 8.678026 10.824957 6.059912 6.997636 22 C 6.079100 9.900946 11.617020 6.941198 7.896191 23 C 6.761244 10.172317 11.204395 6.743590 7.944705 24 C 6.292601 9.280466 9.918238 5.597340 7.105499 25 C 4.975582 7.967312 8.988684 4.468515 6.098926 26 C 5.263941 2.374410 3.622359 2.357768 2.979373 27 C 6.429024 3.622961 2.346722 2.644869 3.598292 28 C 7.599085 4.075525 1.344141 4.029198 4.599028 29 C 7.841489 3.614964 2.350916 4.942666 5.073453 30 C 6.920942 2.342438 3.607688 4.794669 4.652913 31 C 5.597121 1.355072 4.064876 3.684052 3.643535 32 H 8.058964 6.898870 6.640523 4.772343 3.124767 33 H 6.771337 3.358736 4.874684 4.246940 2.133571 34 H 4.134380 4.783028 5.735159 0.973789 3.225657 35 H 2.847535 2.274527 6.229387 3.356969 4.116897 36 H 2.454457 7.225643 10.619881 6.051562 6.860002 37 H 4.432771 8.680724 11.346384 6.560537 7.243710 38 H 6.778236 10.755102 12.655913 7.958138 8.734022 39 H 7.115188 9.726661 9.764449 5.786270 7.437866 40 H 4.914610 7.361983 7.996914 3.632298 5.622920 41 H 6.572212 4.511511 2.587583 2.245940 3.716724 42 H 8.875730 4.501292 2.595320 5.985939 6.035384 43 H 7.359354 2.554863 4.506132 5.764093 5.387037 44 H 4.133141 2.332370 6.141224 3.360035 2.075822 45 H 3.538635 3.866052 6.737697 2.712082 2.044540 46 H 4.209715 4.653214 5.518091 2.611997 5.165900 47 H 3.468453 4.386867 6.610254 3.936399 5.954361 48 H 4.613106 3.477446 4.914574 3.344811 5.238409 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463521 6.423273 0.000000 9 N 9.119321 11.211734 7.625023 0.000000 10 C 1.319968 1.359453 5.748536 9.901020 0.000000 11 C 2.203668 1.320927 5.644843 11.274752 2.087685 12 C 2.436567 3.601610 3.344880 9.963651 3.473486 13 C 3.302289 4.373930 2.956934 9.970909 4.272988 14 C 4.628630 5.867485 2.474808 10.038043 5.724822 15 C 5.747202 6.876460 3.182779 10.375913 6.759060 16 C 4.749455 6.432254 1.302665 8.885524 6.008336 17 C 6.071233 8.064663 2.305076 7.760394 7.389478 18 C 5.268283 7.374962 1.379602 6.862490 6.574189 19 C 8.195896 10.345178 6.482756 1.159722 9.063067 20 C 5.631855 7.859999 2.463300 5.387842 6.859860 21 C 6.515470 8.768341 3.726288 4.831169 7.705610 22 C 7.223451 9.478633 4.871051 3.508522 8.306514 23 C 7.149655 9.361677 5.079936 2.595355 8.136881 24 C 6.351261 8.513249 4.247549 3.509865 7.335800 25 C 5.541413 7.723352 2.868384 4.832663 6.656895 26 C 4.001417 4.279272 4.422365 11.313594 4.597186 27 C 4.343765 4.330977 5.190340 11.489885 4.673218 28 C 5.407656 4.864516 6.541476 12.805145 5.488090 29 C 6.101297 5.328115 7.210779 13.888575 6.167889 30 C 5.863500 5.282274 6.683045 13.752322 6.110250 31 C 4.881958 4.777087 5.351969 12.529897 5.373963 32 H 2.099048 2.151112 6.380559 9.615919 1.080750 33 H 3.231792 2.148228 6.121217 12.213037 3.147344 34 H 3.252169 4.995489 1.934765 8.132769 4.370278 35 H 5.106052 6.105089 3.316688 10.931867 6.142787 36 H 6.942068 8.962490 3.347690 7.717863 8.249508 37 H 6.879655 9.088940 4.065508 5.634823 8.096040 38 H 8.041457 10.281101 5.828102 3.490211 9.094633 39 H 6.614201 8.660521 4.887817 3.492649 7.475487 40 H 5.154972 7.220370 2.524850 5.646466 6.240603 41 H 4.134158 4.402944 4.941119 10.689947 4.475289 42 H 7.037892 6.035680 8.285590 14.891474 6.976662 43 H 6.662103 5.962736 7.441175 14.660991 6.884670 44 H 3.260863 3.971259 4.038609 10.877757 4.124569 45 H 2.517336 4.194791 2.735364 9.115610 3.752064 46 H 5.641579 6.902113 3.003006 9.652782 6.636844 47 H 6.653956 7.874211 3.486389 10.575004 7.729590 48 H 6.076753 6.861513 4.185441 11.332845 6.940290 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 C 3.343318 1.553586 0.000000 14 C 4.761063 2.549750 1.563955 0.000000 15 C 5.837617 3.921412 2.559946 1.535497 0.000000 16 C 5.441428 2.967574 2.521359 1.506410 2.487574 17 C 7.218514 4.773865 4.810721 3.917152 4.684647 18 C 6.663151 4.354257 4.257295 3.669183 4.360300 19 C 10.320570 8.892720 8.892055 8.910692 9.277867 20 C 7.364734 5.317806 5.262685 4.931837 5.495663 21 C 8.333767 6.337641 6.493228 6.137939 6.787661 22 C 9.203471 7.409611 7.555667 7.334520 7.902957 23 C 9.205778 7.603732 7.590159 7.529053 7.943135 24 C 8.337585 6.779661 6.571973 6.589835 6.879534 25 C 7.374196 5.594034 5.324023 5.230307 5.568481 26 C 3.217936 2.512225 1.526222 2.538048 3.004128 27 C 3.598878 3.566862 2.532851 3.629335 3.682939 28 C 4.232838 4.701716 3.806331 4.779297 4.686431 29 C 4.541031 5.063386 4.350675 5.133844 5.128034 30 C 4.239540 4.382933 3.849012 4.427741 4.661057 31 C 3.582729 3.107834 2.563050 3.125054 3.626672 32 H 3.131149 4.459891 5.201371 6.633848 7.613420 33 H 1.080503 2.856354 3.533868 4.814183 5.835972 34 H 4.357540 2.650532 1.924607 2.493807 3.082592 35 H 4.878134 2.751529 2.166670 1.092228 2.154833 36 H 8.142978 5.731975 5.869756 4.953876 5.684594 37 H 8.572916 6.486234 6.781744 6.303530 7.067623 38 H 10.031691 8.262068 8.512148 8.264146 8.883645 39 H 8.590094 7.243190 6.917005 7.065320 7.216732 40 H 6.840588 5.127950 4.620607 4.608433 4.789498 41 H 3.899643 3.805985 2.724603 3.871234 3.833541 42 H 5.364637 6.107891 5.433514 6.185651 6.096205 43 H 4.897739 5.066031 4.698250 5.102188 5.374278 44 H 2.737967 1.090480 2.190019 2.810296 4.228791 45 H 3.309940 1.090374 2.180577 2.760252 4.196909 46 H 6.016415 4.218718 2.780143 2.168988 1.091969 47 H 6.795660 4.716253 3.511056 2.172042 1.092416 48 H 5.800364 4.242752 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735407 6.614061 5.702773 0.000000 20 C 3.596513 2.537575 1.474736 4.228122 0.000000 21 C 4.717051 3.035005 2.503597 3.719811 1.400103 22 C 5.972993 4.411785 3.775534 2.453635 2.420829 23 C 6.316695 5.203015 4.267147 1.435634 2.792488 24 C 5.538191 4.939118 3.764696 2.454221 2.420797 25 C 4.155487 3.756472 2.486749 3.720702 1.399683 26 C 3.866613 6.243179 5.749879 10.263725 6.751848 27 C 4.882792 7.242291 6.557767 10.505678 7.368162 28 C 6.138542 8.535953 7.911788 11.842145 8.749800 29 C 6.585629 8.990990 8.552688 12.886075 9.541930 30 C 5.873682 8.212567 7.955526 12.698468 9.081168 31 C 4.527069 6.846631 6.598054 11.454775 7.748058 32 H 6.802812 8.005342 7.101907 8.873172 7.178173 33 H 5.698869 7.611649 7.191977 11.227950 8.045574 34 H 2.460203 4.202808 3.182934 7.075776 3.778209 35 H 2.119956 4.266538 4.328863 9.791094 5.699074 36 H 3.490068 1.079748 2.208444 6.611022 2.939617 37 H 4.822922 2.753721 2.729042 4.585019 2.160864 38 H 6.859963 5.077693 4.648960 2.674670 3.403797 39 H 6.179714 5.875573 4.633400 2.675695 3.403840 40 H 3.777652 4.022563 2.686045 4.594349 2.150580 41 H 4.905043 7.145914 6.287215 9.748823 6.910657 42 H 7.650946 10.058866 9.630635 13.905061 10.613969 43 H 6.516825 8.770545 8.654112 13.589164 9.854769 44 H 3.358757 5.097507 4.952785 9.790358 6.060765 45 H 2.576699 3.927782 3.506630 8.031624 4.421950 46 H 2.771949 4.807614 4.203917 8.591812 5.104245 47 H 2.697761 4.501681 4.416739 9.467364 5.611226 48 H 3.440290 5.716857 5.413118 10.250987 6.539240 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413991 2.788852 2.407824 1.386157 0.000000 26 C 8.007728 9.045050 9.002076 7.908970 6.706092 27 C 8.682592 9.585819 9.343938 8.138460 7.062328 28 C 10.065805 10.969288 10.704894 9.479423 8.427520 29 C 10.820284 11.823436 11.686063 10.516188 9.382850 30 C 10.294249 11.397784 11.422888 10.347106 9.124375 31 C 8.937395 10.065221 10.150210 9.124859 7.869880 32 H 7.934039 8.366395 8.091715 7.344570 6.857626 33 H 9.044105 10.000936 10.060932 9.174066 8.127617 34 H 5.096713 5.982580 5.822330 4.712969 3.531781 35 H 6.793288 8.061558 8.386361 7.535071 6.162635 36 H 2.942408 4.261604 5.272023 5.280612 4.280610 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391063 2.142751 1.083570 41 H 8.243839 9.032160 8.658307 7.400099 6.425760 42 H 11.898376 12.890434 12.725164 11.535708 10.424221 43 H 11.020688 12.176385 12.284975 11.255659 10.000232 44 H 6.998091 8.150582 8.471357 7.718918 6.494551 45 H 5.340382 6.428724 6.725347 6.024573 4.850970 46 H 6.463021 7.449947 7.320324 6.160271 4.928904 47 H 6.816730 7.973829 8.116455 7.143504 5.827422 48 H 7.844770 8.946905 8.939119 7.825566 6.543416 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428751 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379002 2.720769 2.393900 1.384247 32 H 5.569008 5.504466 6.286912 7.056157 7.107663 33 H 3.042099 3.525296 3.900271 3.889601 3.446300 34 H 3.197065 3.608709 4.993199 5.876814 5.635319 35 H 2.757494 4.039228 4.997820 5.054434 4.098318 36 H 7.296721 8.317401 9.605974 10.030518 9.207544 37 H 8.305229 9.120682 10.489329 11.129280 10.478948 38 H 10.016300 10.601820 11.986098 12.810040 12.338669 39 H 8.136848 8.182097 9.470288 10.599991 10.572418 40 H 5.901605 6.143135 7.486742 8.491133 8.323714 41 H 2.145776 1.081632 2.146208 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409951 3.868945 3.377690 2.162440 1.083413 44 H 2.749631 3.988854 4.923833 4.982589 4.054675 45 H 3.461235 4.469555 5.690292 6.120793 5.429626 46 H 3.332309 3.678658 4.771967 5.477864 5.250111 47 H 4.010975 4.743629 5.668215 5.992053 5.428105 48 H 2.669218 3.205927 3.957838 4.273122 3.878591 31 32 33 34 35 31 C 0.000000 32 H 6.412119 0.000000 33 H 2.986757 4.162024 0.000000 34 H 4.435334 5.005940 4.923286 0.000000 35 H 2.822686 7.125950 4.725417 3.495774 0.000000 36 H 7.844052 8.817887 8.541732 5.242702 5.211692 37 H 9.100153 8.391429 9.217680 5.626999 6.805715 38 H 10.991583 9.111954 10.833797 7.003216 8.928572 39 H 9.426381 7.393565 9.452165 4.998794 8.072902 40 H 7.127052 6.506793 7.553163 2.756896 5.623714 41 H 3.366901 5.161799 4.103433 3.168202 4.521883 42 H 3.386795 7.816398 4.651711 6.930082 6.061912 43 H 2.135448 7.901015 3.968646 6.556969 4.570898 44 H 2.818306 5.160007 2.703238 3.631387 2.566302 45 H 4.112559 4.600468 3.799746 2.536930 3.068876 46 H 4.259892 7.383618 6.171635 2.653762 3.061275 47 H 4.434644 8.582880 6.759364 3.896680 2.513796 48 H 3.079045 7.835390 5.638528 3.748026 2.474121 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.727045 2.458059 0.000000 39 H 6.291075 4.956791 4.302383 0.000000 40 H 4.746654 4.297492 4.956273 2.472722 0.000000 41 H 8.221646 8.793495 10.070464 7.341204 5.461850 42 H 11.094488 12.212368 13.881505 11.578854 9.512851 43 H 9.716348 11.121562 13.085426 11.533478 9.241232 44 H 5.987807 7.000910 8.947002 8.243632 6.076232 45 H 4.833514 5.444985 7.240923 6.599606 4.559980 46 H 5.818577 6.900628 8.477167 6.381462 4.041128 47 H 5.393729 7.007617 8.908085 7.554443 5.156250 48 H 6.714695 8.126296 9.937622 8.086878 5.700805 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471387 5.979410 4.534687 0.000000 45 H 4.538827 7.175897 6.085586 1.772361 0.000000 46 H 3.518039 6.438093 6.084766 4.762071 4.408655 47 H 4.912252 6.911921 6.008891 4.910534 4.851418 48 H 3.563486 5.174693 4.577236 4.425579 4.754903 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321113 0.0729817 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5295202589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4870661623 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000079 -0.000009 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2372 2262. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3140 1519. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 4 cycles NFock= 4 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 -0.000000008 0.000001554 0.000000983 2 9 0.000000317 0.000001740 0.000001187 3 9 -0.000001284 -0.000000115 -0.000000445 4 8 -0.000000608 -0.000000276 -0.000000403 5 7 0.000001393 -0.000000459 0.000000337 6 7 0.000001574 -0.000001005 0.000000082 7 7 0.000001688 -0.000001278 -0.000000139 8 7 -0.000000313 0.000000124 0.000000105 9 7 -0.000000187 -0.000003091 -0.000001757 10 6 0.000001590 -0.000001465 -0.000000195 11 6 0.000001596 0.000000146 0.000000209 12 6 0.000000856 0.000000281 0.000000479 13 6 -0.000000066 0.000000316 0.000000264 14 6 -0.000000466 0.000001031 0.000000438 15 6 -0.000001244 0.000001242 0.000000277 16 6 -0.000000027 0.000000919 0.000000524 17 6 0.000000148 0.000000939 0.000000616 18 6 -0.000000158 0.000000342 -0.000000150 19 6 -0.000000347 -0.000002276 -0.000001856 20 6 -0.000000139 -0.000000433 -0.000000327 21 6 0.000000328 -0.000000659 -0.000000096 22 6 0.000000530 -0.000001265 -0.000000659 23 6 -0.000000119 -0.000001754 -0.000000982 24 6 -0.000000485 -0.000001667 -0.000000951 25 6 -0.000000420 -0.000001033 -0.000000792 26 6 -0.000000255 0.000000660 0.000000184 27 6 -0.000000796 0.000000242 -0.000000050 28 6 -0.000000645 0.000000318 -0.000000090 29 6 -0.000000644 0.000000941 0.000000421 30 6 -0.000000202 0.000001499 0.000000779 31 6 0.000000112 0.000001081 0.000000762 32 1 0.000001831 -0.000002070 -0.000000577 33 1 0.000001424 0.000000116 0.000000530 34 1 -0.000000332 -0.000000265 -0.000000270 35 1 -0.000000148 0.000001584 0.000000849 36 1 0.000000330 0.000000992 0.000000668 37 1 0.000000650 -0.000000223 0.000000072 38 1 0.000000617 -0.000001389 -0.000000654 39 1 -0.000000951 -0.000002051 -0.000001508 40 1 -0.000000898 -0.000000899 -0.000000839 41 1 -0.000000856 -0.000000329 -0.000000469 42 1 -0.000000691 0.000001073 0.000000353 43 1 0.000000019 0.000001899 0.000001148 44 1 0.000001115 0.000000808 0.000000846 45 1 0.000001026 0.000000170 0.000000429 46 1 -0.000001664 0.000000768 -0.000000146 47 1 -0.000001656 0.000001713 0.000000465 48 1 -0.000001536 0.000001503 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003091 RMS 0.000000960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000421 RMS 0.000000073 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= -4.12D-10 DEPred=-3.07D-10 R= 1.34D+00 Trust test= 1.34D+00 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00086 0.00226 0.00254 0.00431 Eigenvalues --- 0.00578 0.00630 0.00984 0.01236 0.01296 Eigenvalues --- 0.01513 0.01654 0.01849 0.01959 0.01976 Eigenvalues --- 0.01980 0.02076 0.02125 0.02134 0.02164 Eigenvalues --- 0.02189 0.02195 0.02209 0.02237 0.02265 Eigenvalues --- 0.02287 0.02386 0.02464 0.02615 0.02662 Eigenvalues --- 0.02743 0.03266 0.03592 0.03899 0.04183 Eigenvalues --- 0.04390 0.04764 0.04899 0.05218 0.05561 Eigenvalues --- 0.05580 0.05700 0.05993 0.06586 0.07124 Eigenvalues --- 0.07725 0.08098 0.08383 0.09061 0.10638 Eigenvalues --- 0.11726 0.12618 0.14131 0.14469 0.14602 Eigenvalues --- 0.14919 0.15407 0.15703 0.15810 0.15901 Eigenvalues --- 0.15945 0.15996 0.16052 0.16089 0.16462 Eigenvalues --- 0.16925 0.18153 0.18942 0.19539 0.20815 Eigenvalues --- 0.21022 0.21640 0.21899 0.22516 0.22837 Eigenvalues --- 0.23039 0.23467 0.24225 0.24443 0.24688 Eigenvalues --- 0.24928 0.25158 0.25221 0.26644 0.27962 Eigenvalues --- 0.28831 0.29274 0.29751 0.30212 0.31201 Eigenvalues --- 0.32033 0.32584 0.33626 0.34141 0.34335 Eigenvalues --- 0.34523 0.34660 0.34903 0.35138 0.35337 Eigenvalues --- 0.35411 0.35480 0.35515 0.35591 0.35702 Eigenvalues --- 0.35857 0.36125 0.36199 0.36392 0.36995 Eigenvalues --- 0.37392 0.38675 0.39710 0.41458 0.41875 Eigenvalues --- 0.42797 0.43231 0.44579 0.45524 0.46225 Eigenvalues --- 0.46349 0.47089 0.47602 0.47818 0.48399 Eigenvalues --- 0.48446 0.49414 0.50361 0.51813 0.52327 Eigenvalues --- 0.52784 0.53882 0.55876 0.59376 0.61226 Eigenvalues --- 0.62788 0.68628 1.27584 Eigenvalue 1 is 1.26D-06 Eigenvector: D73 A84 D56 D62 D75 1 0.28621 -0.19284 0.19069 0.18183 0.18078 D16 D48 D14 D74 D54 1 0.17368 -0.16773 0.16748 0.16561 0.15620 En-DIIS/RFO-DIIS IScMMF= 0 using points: 91 90 89 88 87 RFO step: Lambda=-2.46912959D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.53563 0.02477 0.52311 -0.00202 -0.08150 Iteration 1 RMS(Cart)= 0.00004043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27640 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 -0.00001 -0.00001 2.55534 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 -0.00001 -0.00001 2.73449 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00001 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95544 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 -0.00001 -0.00001 2.71294 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 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0.00000 0.00001 0.00001 -0.00868 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 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 0.000040 0.000004 NO Predicted change in Energy=-8.952956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992408 7.926274 6.674463 2 9 0 -2.012793 10.810247 2.836220 3 9 0 2.405666 9.478103 -0.005490 4 8 0 1.073163 8.394343 4.464419 5 7 0 1.118374 11.165182 5.087083 6 7 0 2.145362 10.901966 5.926450 7 7 0 2.710384 12.537553 4.470326 8 7 0 -0.510277 7.358213 6.485273 9 7 0 3.788314 4.284643 11.982203 10 6 0 3.071092 11.749450 5.517655 11 6 0 1.475770 12.135504 4.227568 12 6 0 -0.105457 10.395116 5.143043 13 6 0 -0.065145 9.168707 4.190190 14 6 0 -1.364591 8.317161 4.369794 15 6 0 -1.370801 7.101471 3.431810 16 6 0 -1.497894 7.857740 5.798229 17 6 0 -2.208658 7.236065 8.038965 18 6 0 -0.890094 7.008148 7.764531 19 6 0 2.997591 4.747296 11.271100 20 6 0 0.110571 6.431304 8.681464 21 6 0 -0.107778 6.401622 10.064117 22 6 0 0.833129 5.847259 10.916911 23 6 0 2.017938 5.319346 10.391291 24 6 0 2.251944 5.351826 9.012395 25 6 0 1.301700 5.904999 8.168314 26 6 0 0.058991 9.653606 2.748381 27 6 0 1.184419 9.329538 1.992910 28 6 0 1.307914 9.805459 0.697711 29 6 0 0.345555 10.605370 0.104158 30 6 0 -0.782869 10.935042 0.846569 31 6 0 -0.904597 10.458212 2.140381 32 1 0 4.038750 11.805446 5.995695 33 1 0 0.814001 12.512957 3.461359 34 1 0 0.913110 7.954388 5.318285 35 1 0 -2.220332 8.953361 4.133326 36 1 0 -2.756992 7.022400 8.944245 37 1 0 -1.010978 6.829545 10.485033 38 1 0 0.658701 5.829677 11.986525 39 1 0 3.171145 4.943470 8.608252 40 1 0 1.476958 5.926804 7.099233 41 1 0 1.959527 8.711313 2.425270 42 1 0 0.477152 10.960384 -0.910677 43 1 0 -1.567703 11.557624 0.434006 44 1 0 -0.945208 11.045631 4.896476 45 1 0 -0.213833 10.059692 6.174867 46 1 0 -0.489609 6.482502 3.612852 47 1 0 -2.265646 6.497495 3.598655 48 1 0 -1.362923 7.423548 2.388123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899903 0.000000 3 F 8.727494 5.419659 0.000000 4 O 4.651048 4.243907 4.788547 0.000000 5 N 5.468897 3.872541 5.517033 2.840300 0.000000 6 N 5.984226 5.181524 6.105984 3.094402 1.352229 7 N 7.657934 5.287938 5.430102 4.454966 2.190499 8 N 2.553323 5.243059 7.424733 2.768519 4.370406 9 N 9.349426 12.644578 13.137295 8.987700 10.100152 10 C 7.260917 5.823924 6.008904 4.044474 2.083235 11 C 6.608293 3.982741 5.083824 3.770209 1.344627 12 C 4.095720 3.021869 5.801210 2.419250 1.447030 13 C 4.035359 2.884653 4.878971 1.403775 2.488181 14 C 2.848522 2.997914 5.891158 2.440810 3.845886 15 C 3.718159 3.810761 5.632505 2.951398 5.044766 16 C 1.733798 4.213776 7.179590 2.945729 4.276653 17 C 1.718289 6.315195 9.541068 4.988921 5.934704 18 C 2.539868 6.324923 8.794085 4.082481 5.337003 19 C 8.192379 11.533019 12.243055 7.958347 9.108391 20 C 3.986410 7.605964 9.487550 4.750113 6.028668 21 C 4.704828 8.677992 10.824931 6.059883 6.997558 22 C 6.079095 9.900912 11.617002 6.941174 7.896110 23 C 6.761246 10.172309 11.204403 6.743591 7.944661 24 C 6.292610 9.280489 9.918268 5.597367 7.105502 25 C 4.975591 7.967342 8.988708 4.468545 6.098944 26 C 5.263918 2.374410 3.622360 2.357769 2.979376 27 C 6.428995 3.622960 2.346724 2.644868 3.598313 28 C 7.599057 4.075527 1.344140 4.029199 4.599060 29 C 7.841458 3.614961 2.350918 4.942665 5.073478 30 C 6.920918 2.342435 3.607691 4.794668 4.652918 31 C 5.597103 1.355072 4.064876 3.684052 3.643524 32 H 8.058901 6.898832 6.640610 4.772331 3.124757 33 H 6.771296 3.358689 4.874708 4.246914 2.133570 34 H 4.134378 4.783041 5.735155 0.973788 3.225644 35 H 2.847523 2.274550 6.229366 3.356967 4.116887 36 H 2.454449 7.225620 10.619852 6.051541 6.859942 37 H 4.432755 8.680665 11.346337 6.560489 7.243600 38 H 6.778224 10.755047 12.655881 7.958101 8.733912 39 H 7.115198 9.726697 9.764497 5.786312 7.437889 40 H 4.914625 7.362041 7.996956 3.632360 5.622982 41 H 6.572183 4.511511 2.587586 2.245938 3.716753 42 H 8.875699 4.501290 2.595321 5.985938 6.035415 43 H 7.359335 2.554861 4.506132 5.764092 5.387036 44 H 4.133117 2.332338 6.141235 3.360033 2.075812 45 H 3.538580 3.866025 6.737717 2.712080 2.044543 46 H 4.209744 4.653237 5.518028 2.612002 5.165893 47 H 3.468456 4.386920 6.610222 3.936397 5.954352 48 H 4.613098 3.477478 4.914554 3.344841 5.238420 6 7 8 9 10 6 N 0.000000 7 N 2.261568 0.000000 8 N 4.463506 6.423257 0.000000 9 N 9.119232 11.211635 7.625022 0.000000 10 C 1.319969 1.359454 5.748517 9.900915 0.000000 11 C 2.203672 1.320926 5.644831 11.274672 2.087682 12 C 2.436557 3.601603 3.344883 9.963606 3.473474 13 C 3.302291 4.373918 2.956930 9.970892 4.272982 14 C 4.628625 5.867473 2.474810 10.038048 5.724812 15 C 5.747207 6.876450 3.182774 10.375943 6.759058 16 C 4.749428 6.432230 1.302667 8.885525 6.008308 17 C 6.071165 8.064610 2.305077 7.760393 7.389412 18 C 5.268240 7.374927 1.379605 6.862488 6.574145 19 C 8.195825 10.345102 6.482760 1.159723 9.062985 20 C 5.631811 7.859961 2.463305 5.387841 6.859814 21 C 6.515369 8.768249 3.726285 4.831169 7.705504 22 C 7.223345 9.478532 4.871051 3.508524 8.306401 23 C 7.149594 9.361614 5.079944 2.595350 8.136811 24 C 6.351258 8.513239 4.247564 3.509853 7.335789 25 C 5.541426 7.723359 2.868400 4.832655 6.656902 26 C 4.001433 4.279267 4.422358 11.313579 4.597194 27 C 4.343809 4.330995 5.190322 11.489874 4.673258 28 C 5.407712 4.864554 6.541460 12.805137 5.488147 29 C 6.101341 5.328149 7.210763 13.888561 6.167935 30 C 5.863516 5.282279 6.683037 13.752304 6.110263 31 C 4.881955 4.777069 5.351968 12.529877 5.373954 32 H 2.099044 2.151114 6.380534 9.615792 1.080749 33 H 3.231793 2.148229 6.121205 12.212963 3.147341 34 H 3.252157 4.995461 1.934765 8.132751 4.370255 35 H 5.106040 6.105077 3.316691 10.931863 6.142772 36 H 6.941988 8.962425 3.347692 7.717871 8.249429 37 H 6.879518 9.088817 4.065498 5.634824 8.095900 38 H 8.041318 10.280966 5.828097 3.490219 9.094483 39 H 6.614225 8.660533 4.887831 3.492634 7.475504 40 H 5.155038 7.220422 2.524873 5.646455 6.240661 41 H 4.134217 4.402971 4.941096 10.689941 4.475343 42 H 7.037943 6.035726 8.285573 14.891463 6.976719 43 H 6.662108 5.962732 7.441172 14.660970 6.884672 44 H 3.260845 3.971245 4.038625 10.877716 4.124547 45 H 2.517328 4.194795 2.735365 9.115565 3.752059 46 H 5.641584 6.902091 3.003015 9.652836 6.636837 47 H 6.653945 7.874197 3.486361 10.575019 7.729577 48 H 6.076777 6.861520 4.185440 11.332887 6.940309 11 12 13 14 15 11 C 0.000000 12 C 2.523355 0.000000 13 C 3.343306 1.553587 0.000000 14 C 4.761053 2.549751 1.563953 0.000000 15 C 5.837609 3.921416 2.559950 1.535498 0.000000 16 C 5.441408 2.967563 2.521348 1.506407 2.487575 17 C 7.218467 4.773827 4.810699 3.917146 4.684655 18 C 6.663122 4.354241 4.257284 3.669183 4.360305 19 C 10.320509 8.892687 8.892048 8.910701 9.277901 20 C 7.364703 5.317791 5.262679 4.931841 5.495675 21 C 8.333686 6.337584 6.493196 6.137930 6.787673 22 C 9.203386 7.409555 7.555639 7.334516 7.902979 23 C 9.205728 7.603707 7.590156 7.529065 7.943166 24 C 8.337584 6.779676 6.571997 6.589862 6.879569 25 C 7.374210 5.594060 5.324051 5.230333 5.568507 26 C 3.217930 2.512227 1.526221 2.538041 3.004126 27 C 3.598893 3.566872 2.532848 3.629317 3.682915 28 C 4.232868 4.701732 3.806331 4.779279 4.686402 29 C 4.541058 5.063396 4.350671 5.133824 5.128007 30 C 4.239541 4.382932 3.849009 4.427733 4.661052 31 C 3.582709 3.107826 2.563049 3.125056 3.626685 32 H 3.131147 4.459877 5.201364 6.633836 7.613417 33 H 1.080502 2.856346 3.533851 4.814169 5.835958 34 H 4.357519 2.650536 1.924617 2.493825 3.082612 35 H 4.878123 2.751523 2.166666 1.092227 2.154837 36 H 8.142920 5.731927 5.869729 4.953866 5.684603 37 H 8.572805 6.486149 6.781690 6.303506 7.067628 38 H 10.031574 8.261987 8.512104 8.264132 8.883664 39 H 8.590113 7.243221 6.917042 7.065354 7.216771 40 H 6.840644 5.128014 4.620665 4.608475 4.789526 41 H 3.899664 3.806000 2.724600 3.871213 3.833509 42 H 5.364673 6.107904 5.433511 6.185631 6.096174 43 H 4.897733 5.066026 4.698248 5.102185 5.374282 44 H 2.737954 1.090480 2.190022 2.810307 4.228803 45 H 3.309944 1.090374 2.180574 2.760244 4.196904 46 H 6.016396 4.218721 2.780141 2.168993 1.091969 47 H 6.795650 4.716248 3.511053 2.172035 1.092416 48 H 5.800368 4.242761 2.824404 2.173837 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431577 0.000000 18 C 2.226560 1.365969 0.000000 19 C 7.735410 6.614054 5.702769 0.000000 20 C 3.596515 2.537571 1.474735 4.228119 0.000000 21 C 4.717044 3.035001 2.503595 3.719802 1.400103 22 C 5.972989 4.411782 3.775534 2.453624 2.420830 23 C 6.316703 5.203015 4.267150 1.435628 2.792491 24 C 5.538208 4.939119 3.764700 2.454220 2.420799 25 C 4.155505 3.756472 2.486752 3.720700 1.399681 26 C 3.866600 6.243158 5.749867 10.263722 6.751841 27 C 4.882771 7.242264 6.557749 10.505682 7.368152 28 C 6.138522 8.535929 7.911772 11.842152 8.749792 29 C 6.585607 8.990961 8.552669 12.886075 9.541919 30 C 5.873669 8.212543 7.955513 12.698462 9.081160 31 C 4.527064 6.846612 6.598046 11.454766 7.748052 32 H 6.802779 8.005267 7.101855 8.873071 7.178116 33 H 5.698848 7.611605 7.191950 11.227895 8.045546 34 H 2.460209 4.202800 3.182929 7.075770 3.778205 35 H 2.119954 4.266528 4.328861 9.791094 5.699074 36 H 3.490063 1.079747 2.208446 6.611019 2.939619 37 H 4.822904 2.753715 2.729037 4.585007 2.160862 38 H 6.859953 5.077687 4.648956 2.674657 3.403797 39 H 6.179735 5.875574 4.633403 2.675699 3.403840 40 H 3.777680 4.022565 2.686049 4.594349 2.150579 41 H 4.905017 7.145886 6.287195 9.748832 6.910647 42 H 7.650923 10.058838 9.630616 13.905063 10.613959 43 H 6.516818 8.770525 8.654103 13.589154 9.854762 44 H 3.358761 5.097484 4.952782 9.790328 6.060760 45 H 2.576677 3.927730 3.506606 8.031588 4.421930 46 H 2.771965 4.807647 4.203943 8.591873 5.104279 47 H 2.697746 4.501676 4.416722 9.467380 5.611215 48 H 3.440285 5.716856 5.413122 10.251034 6.539256 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788634 2.426040 1.398988 0.000000 25 C 2.413987 2.788849 2.407824 1.386160 0.000000 26 C 8.007697 9.045023 9.002075 7.908997 6.706120 27 C 8.682561 9.585795 9.343939 8.138488 7.062354 28 C 10.065776 10.969266 10.704897 9.479452 8.427546 29 C 10.820250 11.823408 11.686061 10.516213 9.382873 30 C 10.294214 11.397752 11.422884 10.347130 9.124401 31 C 8.937362 10.065190 10.150205 9.124884 7.869909 32 H 7.933918 8.366263 8.091627 7.344546 6.857623 33 H 9.044031 10.000857 10.060887 9.174066 8.127631 34 H 5.096688 5.982558 5.822327 4.712989 3.531808 35 H 6.793272 8.061545 8.386365 7.535093 6.162657 36 H 2.942416 4.261611 5.272029 5.280615 4.280610 37 H 1.084461 2.133572 3.385826 3.872851 3.401536 38 H 2.147153 1.083886 2.157020 3.407670 3.872707 39 H 3.872608 3.407794 2.156478 1.083982 2.147769 40 H 3.395200 3.872403 3.391063 2.142754 1.083570 41 H 8.243810 9.032139 8.658310 7.400127 6.425783 42 H 11.898343 12.890407 12.725165 11.535735 10.424245 43 H 11.020653 12.176353 12.284969 11.255683 10.000258 44 H 6.998044 8.150533 8.471338 7.718937 6.494583 45 H 5.340318 6.428662 6.725319 6.024585 4.850994 46 H 6.463062 7.449996 7.320380 6.160326 4.928948 47 H 6.816728 7.973837 8.116467 7.143512 5.827417 48 H 7.844782 8.946929 8.939160 7.825617 6.543455 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405851 1.385384 0.000000 29 C 2.824870 2.428750 1.385027 0.000000 30 C 2.442887 2.786030 2.381069 1.390395 0.000000 31 C 1.394832 2.379000 2.720770 2.393897 1.384245 32 H 5.569016 5.504509 6.286974 7.056209 7.107680 33 H 3.042082 3.525296 3.900288 3.889619 3.446293 34 H 3.197071 3.608707 4.993198 5.876814 5.635324 35 H 2.757486 4.039210 4.997803 5.054414 4.098308 36 H 7.296693 8.317372 9.605946 10.030484 9.207512 37 H 8.305175 9.120630 10.489279 11.129223 10.478889 38 H 10.016256 10.601781 11.986060 12.809995 12.338618 39 H 8.136890 8.182141 9.470334 10.600033 10.572459 40 H 5.901660 6.143184 7.486789 8.491179 8.323765 41 H 2.145776 1.081633 2.146209 3.402928 3.867558 42 H 3.907843 3.404512 2.147308 1.083164 2.162454 43 H 3.409949 3.868944 3.377692 2.162439 1.083412 44 H 2.749629 3.988858 4.923842 4.982591 4.054668 45 H 3.461234 4.469564 5.690306 6.120800 5.429622 46 H 3.332292 3.678613 4.771915 5.477816 5.250089 47 H 4.010977 4.743610 5.668195 5.992038 5.428115 48 H 2.669230 3.205923 3.957823 4.273100 3.878588 31 32 33 34 35 31 C 0.000000 32 H 6.412111 0.000000 33 H 2.986728 4.162023 0.000000 34 H 4.435342 5.005912 4.923266 0.000000 35 H 2.822687 7.125932 4.725404 3.495788 0.000000 36 H 7.844025 8.817799 8.541677 5.242694 5.211675 37 H 9.100096 8.391274 9.217576 5.626959 6.805682 38 H 10.991533 9.111783 10.833688 7.003182 8.928548 39 H 9.426420 7.393572 9.452183 4.998824 8.072931 40 H 7.127108 6.506842 7.553214 2.756955 5.623754 41 H 3.366901 5.161856 4.103438 3.168194 4.521865 42 H 3.386793 7.816463 4.651737 6.930082 6.061891 43 H 2.135447 7.901021 3.968633 6.556975 4.570895 44 H 2.818292 5.159984 2.703224 3.631398 2.566308 45 H 4.112547 4.600459 3.799747 2.536935 3.068859 46 H 4.259888 7.383611 6.171607 2.653784 3.061281 47 H 4.434669 8.582864 6.759353 3.896685 2.513802 48 H 3.079062 7.835412 5.638521 3.748061 2.474108 36 37 38 39 40 36 H 0.000000 37 H 2.336618 0.000000 38 H 4.727051 2.458057 0.000000 39 H 6.291077 4.956787 4.302380 0.000000 40 H 4.746655 4.297488 4.956269 2.472722 0.000000 41 H 8.221618 8.793447 10.070430 7.341248 5.461894 42 H 11.094453 12.212312 13.881461 11.578898 9.512896 43 H 9.716318 11.121503 13.085372 11.533518 9.241285 44 H 5.987770 7.000834 8.946927 8.243665 6.076300 45 H 4.833452 5.444889 7.240837 6.599634 4.560043 46 H 5.818614 6.900662 8.477217 6.381517 4.041168 47 H 5.393725 7.007613 8.908095 7.554453 5.156241 48 H 6.714692 8.126294 9.937641 8.086938 5.700853 41 42 43 44 45 41 H 0.000000 42 H 4.287692 0.000000 43 H 4.950553 2.519186 0.000000 44 H 4.471396 5.979415 4.534676 0.000000 45 H 4.538843 7.175907 6.085577 1.772362 0.000000 46 H 3.517984 6.438040 6.084753 4.762080 4.408658 47 H 4.912220 6.911902 6.008913 4.910543 4.851397 48 H 3.563480 5.174666 4.577237 4.425586 4.754902 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774318 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321118 0.0729819 0.0655301 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5322242006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4897700700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000027 0.000001 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1283 225. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000529 0.000001818 0.000000994 2 9 0.000000023 0.000001471 0.000001640 3 9 -0.000001284 -0.000000270 -0.000000592 4 8 0.000000841 -0.000000128 -0.000002369 5 7 -0.000001615 -0.000000194 0.000001644 6 7 0.000004254 0.000001785 -0.000002556 7 7 0.000001446 -0.000001449 0.000003670 8 7 -0.000002947 0.000001274 0.000001297 9 7 -0.000003319 -0.000002024 -0.000002579 10 6 0.000005186 -0.000002402 0.000000045 11 6 0.000001851 -0.000001554 -0.000000606 12 6 -0.000002058 -0.000000694 -0.000000482 13 6 0.000000127 0.000000884 0.000001192 14 6 0.000001759 0.000000555 0.000001142 15 6 -0.000001966 0.000002678 0.000001227 16 6 0.000000956 -0.000001273 0.000001808 17 6 -0.000001086 0.000000801 0.000000319 18 6 0.000000090 0.000000870 -0.000001699 19 6 0.000007361 -0.000005223 -0.000000245 20 6 0.000000594 0.000000043 0.000000758 21 6 0.000000167 -0.000001038 0.000000648 22 6 -0.000001454 -0.000000251 -0.000001497 23 6 -0.000003912 -0.000000394 -0.000000036 24 6 -0.000001548 -0.000000570 -0.000003806 25 6 0.000001587 -0.000001390 -0.000001386 26 6 0.000000944 0.000000673 0.000000972 27 6 0.000001141 -0.000000549 -0.000002557 28 6 -0.000002694 0.000000313 0.000001966 29 6 0.000000965 0.000001801 -0.000000738 30 6 0.000001158 0.000001361 -0.000000726 31 6 -0.000001697 0.000000500 0.000001377 32 1 0.000002177 -0.000001406 -0.000000721 33 1 0.000001535 -0.000000012 0.000000011 34 1 -0.000002115 0.000000032 -0.000000175 35 1 -0.000000866 0.000001461 0.000000409 36 1 0.000000695 0.000000354 0.000001911 37 1 0.000000190 -0.000000055 0.000000335 38 1 0.000000490 -0.000001641 -0.000000259 39 1 -0.000000441 -0.000002692 -0.000001819 40 1 -0.000000962 -0.000001189 -0.000000509 41 1 -0.000001455 0.000000261 -0.000000592 42 1 -0.000000899 0.000000917 0.000000999 43 1 -0.000000510 0.000001961 0.000001037 44 1 -0.000000065 0.000000079 0.000000948 45 1 0.000001699 0.000001105 0.000000245 46 1 -0.000001766 0.000001260 0.000000072 47 1 -0.000001789 0.000001081 -0.000000104 48 1 -0.000001319 0.000001062 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007361 RMS 0.000001678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004046 RMS 0.000000932 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 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 DE= 7.49D-10 DEPred=-8.95D-12 R=-8.37D+01 Trust test=-8.37D+01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00173 0.00276 0.00371 0.00455 Eigenvalues --- 0.00575 0.00804 0.01093 0.01119 0.01430 Eigenvalues --- 0.01615 0.01698 0.01820 0.01932 0.02000 Eigenvalues --- 0.02059 0.02088 0.02106 0.02148 0.02171 Eigenvalues --- 0.02195 0.02202 0.02216 0.02238 0.02255 Eigenvalues --- 0.02273 0.02407 0.02459 0.02540 0.02604 Eigenvalues --- 0.02710 0.03136 0.03478 0.04186 0.04654 Eigenvalues --- 0.04714 0.04924 0.05266 0.05405 0.05465 Eigenvalues --- 0.05538 0.05822 0.06384 0.06611 0.07046 Eigenvalues --- 0.07142 0.07546 0.07796 0.08876 0.10792 Eigenvalues --- 0.11994 0.12620 0.13572 0.13988 0.14572 Eigenvalues --- 0.15135 0.15221 0.15614 0.15687 0.15861 Eigenvalues --- 0.15933 0.15998 0.16022 0.16065 0.16379 Eigenvalues --- 0.16721 0.17622 0.18421 0.20421 0.20905 Eigenvalues --- 0.21358 0.21699 0.22096 0.22512 0.22771 Eigenvalues --- 0.22973 0.23246 0.23828 0.24231 0.24436 Eigenvalues --- 0.24918 0.25124 0.25555 0.26354 0.27491 Eigenvalues --- 0.28293 0.29232 0.29463 0.29821 0.30837 Eigenvalues --- 0.31530 0.31920 0.33358 0.33747 0.34278 Eigenvalues --- 0.34482 0.34593 0.34755 0.35050 0.35139 Eigenvalues --- 0.35418 0.35487 0.35560 0.35599 0.35629 Eigenvalues --- 0.35726 0.35782 0.35963 0.36126 0.36915 Eigenvalues --- 0.38020 0.38650 0.40116 0.40809 0.41230 Eigenvalues --- 0.42351 0.43254 0.43836 0.44559 0.45503 Eigenvalues --- 0.45842 0.46612 0.46979 0.47576 0.47727 Eigenvalues --- 0.48141 0.49127 0.49287 0.50682 0.51486 Eigenvalues --- 0.52581 0.53037 0.54225 0.55455 0.60282 Eigenvalues --- 0.61876 0.65916 1.28073 Eigenvalue 1 is 1.21D-06 Eigenvector: D75 D73 D76 D74 D18 1 0.36676 0.35937 0.31990 0.31251 -0.23746 D19 D17 D64 D68 D15 1 -0.22548 -0.20013 -0.16404 -0.16025 -0.15529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 92 91 90 89 88 RFO step: Lambda=-3.95103034D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00676 0.44595 0.01433 0.52769 0.00526 Iteration 1 RMS(Cart)= 0.00003275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27640 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55534 0.00000 0.00001 0.00000 0.00001 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73449 0.00000 0.00001 0.00000 0.00001 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 -0.00001 0.00000 0.00000 2.46168 R14 2.60707 0.00000 -0.00001 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00000 0.00000 0.00000 2.95544 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71294 0.00000 0.00001 0.00000 0.00001 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64501 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04933 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64370 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86214 0.00000 -0.00001 0.00000 -0.00002 1.86212 A3 1.91281 0.00000 -0.00001 0.00000 -0.00001 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78792 0.00000 0.00001 0.00000 0.00001 1.78793 A7 1.78557 0.00000 0.00000 0.00000 0.00001 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00945 0.00000 -0.00001 0.00000 -0.00001 2.00944 A10 2.12259 0.00000 0.00001 0.00000 0.00001 2.12260 A11 2.15113 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90190 0.00000 0.00001 0.00000 0.00001 1.90191 A17 1.85914 0.00000 -0.00001 0.00000 -0.00001 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91785 0.00000 0.00001 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91419 0.00000 0.00000 0.00000 0.00001 1.91420 A22 1.92939 0.00000 0.00000 0.00000 -0.00001 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92736 0.00000 0.00001 0.00000 0.00000 1.92737 A27 1.94366 0.00000 -0.00001 0.00000 -0.00001 1.94366 A28 1.92674 0.00000 0.00001 0.00000 0.00001 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 -0.00001 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 -0.00001 0.00000 -0.00001 1.92222 A34 1.92596 0.00000 0.00001 0.00000 0.00001 1.92597 A35 1.92859 0.00000 0.00001 0.00000 0.00001 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89625 0.00000 -0.00001 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98464 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14533 0.00000 0.00000 0.00000 0.00000 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2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09506 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09202 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06945 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07593 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13781 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 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0.00000 0.00000 3.06866 D32 -1.09834 0.00000 0.00001 0.00000 0.00000 -1.09833 D33 3.07128 0.00000 0.00002 0.00000 0.00001 3.07129 D34 -1.08917 0.00000 0.00001 0.00000 0.00001 -1.08916 D35 1.02701 0.00000 0.00002 0.00000 0.00001 1.02703 D36 -1.11662 0.00000 0.00001 0.00000 0.00001 -1.11661 D37 1.00611 0.00000 0.00001 0.00000 0.00001 1.00612 D38 3.12229 0.00000 0.00002 0.00000 0.00001 3.12231 D39 -1.03930 0.00000 0.00000 0.00000 0.00001 -1.03929 D40 1.09244 0.00000 0.00000 0.00000 0.00000 1.09245 D41 -3.12775 0.00000 0.00001 0.00000 0.00001 -3.12773 D42 3.13028 0.00000 0.00000 0.00000 0.00000 3.13028 D43 -1.02116 0.00000 0.00000 0.00000 0.00000 -1.02116 D44 1.04183 0.00000 0.00001 0.00000 0.00001 1.04184 D45 1.02588 0.00000 0.00000 0.00000 0.00000 1.02588 D46 -3.12557 0.00000 0.00000 0.00000 0.00000 -3.12557 D47 -1.06257 0.00000 0.00001 0.00000 0.00001 -1.06257 D48 -0.03017 0.00000 -0.00003 0.00001 -0.00002 -0.03019 D49 -3.13902 0.00000 -0.00003 0.00000 -0.00003 -3.13905 D50 2.04239 0.00000 -0.00003 0.00001 -0.00002 2.04237 D51 -1.06647 0.00000 -0.00002 0.00000 -0.00002 -1.06649 D52 -2.13188 0.00000 -0.00002 0.00001 -0.00002 -2.13190 D53 1.04245 0.00000 -0.00002 0.00000 -0.00002 1.04243 D54 1.00570 0.00000 0.00003 0.00000 0.00003 1.00573 D55 3.10256 0.00000 0.00003 0.00000 0.00003 3.10258 D56 -1.08946 0.00000 0.00003 0.00000 0.00003 -1.08943 D57 -1.13282 0.00000 0.00002 0.00000 0.00002 -1.13280 D58 0.96404 0.00000 0.00002 0.00000 0.00002 0.96406 D59 3.05521 0.00000 0.00003 0.00000 0.00003 3.05523 D60 3.08362 0.00000 0.00002 0.00000 0.00003 3.08364 D61 -1.10271 0.00000 0.00002 0.00000 0.00003 -1.10268 D62 0.98846 0.00000 0.00003 0.00000 0.00003 0.98849 D63 2.36880 0.00000 0.00002 0.00000 0.00002 2.36883 D64 -0.78779 0.00000 0.00002 0.00001 0.00002 -0.78777 D65 -1.76585 0.00000 0.00002 0.00000 0.00002 -1.76583 D66 1.36074 0.00000 0.00001 0.00000 0.00002 1.36076 D67 0.30881 0.00000 0.00001 0.00000 0.00001 0.30882 D68 -2.84779 0.00000 0.00001 0.00001 0.00001 -2.84778 D69 -0.01463 0.00000 0.00000 0.00000 0.00000 -0.01464 D70 3.13794 0.00000 0.00002 0.00000 0.00001 3.13796 D71 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02663 0.00000 0.00002 0.00000 0.00002 -0.02662 D73 2.83218 0.00000 0.00005 -0.00002 0.00003 2.83221 D74 -0.30748 0.00000 0.00003 -0.00002 0.00001 -0.30746 D75 -0.32090 0.00000 0.00003 -0.00002 0.00001 -0.32089 D76 2.82263 0.00000 0.00001 -0.00002 -0.00001 2.82262 D77 3.13190 0.00000 -0.00002 0.00000 -0.00002 3.13188 D78 -0.02868 0.00000 -0.00001 0.00000 -0.00001 -0.02870 D79 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D80 3.11098 0.00000 0.00001 0.00000 0.00001 3.11099 D81 -3.13554 0.00000 0.00002 0.00000 0.00002 -3.13551 D82 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D83 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D84 -3.13972 0.00000 -0.00001 0.00000 -0.00001 -3.13974 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13909 0.00000 0.00001 0.00000 0.00001 3.13909 D87 -3.11557 0.00000 -0.00001 0.00000 -0.00001 -3.11558 D88 0.01623 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13852 0.00000 0.00001 0.00001 0.00001 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13102 0.00000 -0.00001 0.00000 -0.00001 -3.13103 D93 3.14106 0.00000 0.00000 -0.00001 -0.00001 3.14105 D94 0.00236 0.00000 0.00001 0.00000 0.00000 0.00236 D95 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D96 3.14007 0.00000 0.00001 0.00000 0.00001 3.14008 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13551 0.00000 0.00001 0.00000 0.00001 -3.13550 D99 3.13866 0.00000 -0.00001 0.00000 -0.00001 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10911 0.00000 0.00002 -0.00001 0.00001 -3.10910 D102 0.02649 0.00000 0.00001 0.00000 0.00000 0.02649 D103 0.00150 0.00000 0.00001 0.00000 0.00001 0.00151 D104 3.13710 0.00000 0.00000 0.00000 0.00001 3.13711 D105 -0.02296 0.00000 -0.00001 0.00001 0.00000 -0.02297 D106 3.10793 0.00000 -0.00002 0.00001 -0.00001 3.10792 D107 -3.13279 0.00000 -0.00001 0.00000 -0.00001 -3.13280 D108 -0.00190 0.00000 -0.00002 0.00000 -0.00002 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00001 0.00000 0.00001 0.00400 D112 -3.13568 0.00000 0.00001 0.00000 0.00001 -3.13567 D113 -3.14062 0.00000 -0.00001 0.00000 -0.00001 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00095 0.00000 -0.00001 0.00000 -0.00001 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00059 0.00000 0.00001 0.00000 0.00001 0.00060 D118 3.14118 0.00000 0.00001 0.00000 0.00001 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 -0.00001 0.00000 0.00000 3.13193 D122 0.00085 0.00000 0.00000 0.00000 0.00001 0.00086 D123 -0.00868 0.00000 -0.00001 0.00000 -0.00001 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.428986D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992420 7.926263 6.674474 2 9 0 -2.012818 10.810200 2.836191 3 9 0 2.405685 9.478112 -0.005477 4 8 0 1.073159 8.394344 4.464418 5 7 0 1.118378 11.165200 5.087068 6 7 0 2.145386 10.901973 5.926411 7 7 0 2.710383 12.537579 4.470311 8 7 0 -0.510280 7.358251 6.485303 9 7 0 3.788281 4.284554 11.982186 10 6 0 3.071114 11.749458 5.517617 11 6 0 1.475766 12.135531 4.227560 12 6 0 -0.105456 10.395129 5.143035 13 6 0 -0.065145 9.168714 4.190192 14 6 0 -1.364591 8.317168 4.369809 15 6 0 -1.370795 7.101473 3.431834 16 6 0 -1.497898 7.857753 5.798248 17 6 0 -2.208670 7.236063 8.038981 18 6 0 -0.890098 7.008176 7.764555 19 6 0 2.997591 4.747241 11.271071 20 6 0 0.110572 6.431333 8.681484 21 6 0 -0.107789 6.401602 10.064135 22 6 0 0.833117 5.847218 10.916915 23 6 0 2.017933 5.319331 10.391284 24 6 0 2.251950 5.351860 9.012390 25 6 0 1.301710 5.905055 8.168322 26 6 0 0.058991 9.653603 2.748379 27 6 0 1.184429 9.329544 1.992914 28 6 0 1.307925 9.805462 0.697717 29 6 0 0.345564 10.605362 0.104152 30 6 0 -0.782873 10.935015 0.846551 31 6 0 -0.904609 10.458184 2.140364 32 1 0 4.038779 11.805452 5.995642 33 1 0 0.813992 12.512991 3.461358 34 1 0 0.913095 7.954404 5.318290 35 1 0 -2.220335 8.953361 4.133332 36 1 0 -2.756997 7.022379 8.944261 37 1 0 -1.010999 6.829498 10.485057 38 1 0 0.658680 5.829590 11.986528 39 1 0 3.171153 4.943514 8.608239 40 1 0 1.476970 5.926889 7.099242 41 1 0 1.959542 8.711333 2.425283 42 1 0 0.477165 10.960375 -0.910682 43 1 0 -1.567717 11.557578 0.433977 44 1 0 -0.945215 11.045635 4.896471 45 1 0 -0.213819 10.059717 6.174864 46 1 0 -0.489613 6.482499 3.612901 47 1 0 -2.265649 6.497503 3.598658 48 1 0 -1.362886 7.423537 2.388142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899911 0.000000 3 F 8.727515 5.419659 0.000000 4 O 4.651062 4.243906 4.788543 0.000000 5 N 5.468933 3.872578 5.517014 2.840313 0.000000 6 N 5.984271 5.181558 6.105934 3.094398 1.352232 7 N 7.657972 5.287988 5.430088 4.454990 2.190501 8 N 2.553320 5.243051 7.424748 2.768527 4.370406 9 N 9.349425 12.644604 13.137301 8.987719 10.100214 10 C 7.260963 5.823969 6.008858 4.044482 2.083244 11 C 6.608329 3.982791 5.083819 3.770235 1.344628 12 C 4.095750 3.021894 5.801200 2.419255 1.447035 13 C 4.035379 2.884653 4.878971 1.403775 2.488186 14 C 2.848529 2.997897 5.891171 2.440805 3.845891 15 C 3.718153 3.810726 5.632523 2.951382 5.044765 16 C 1.733800 4.213771 7.179606 2.945736 4.276667 17 C 1.718290 6.315206 9.541088 4.988939 5.934741 18 C 2.539866 6.324923 8.794098 4.082492 5.337018 19 C 8.192382 11.533033 12.243040 7.958349 9.108432 20 C 3.986411 7.605966 9.487555 4.750119 6.028681 21 C 4.704837 8.678020 10.824950 6.059908 6.997610 22 C 6.079101 9.900941 11.617014 6.941195 7.896165 23 C 6.761244 10.172317 11.204394 6.743593 7.944690 24 C 6.292600 9.280471 9.918241 5.597348 7.105495 25 C 4.975582 7.967318 8.988686 4.468523 6.098923 26 C 5.263938 2.374410 3.622359 2.357766 2.979379 27 C 6.429018 3.622961 2.346722 2.644866 3.598304 28 C 7.599078 4.075525 1.344141 4.029195 4.599046 29 C 7.841483 3.614964 2.350916 4.942663 5.073472 30 C 6.920938 2.342438 3.607688 4.794666 4.652927 31 C 5.597118 1.355072 4.064876 3.684050 3.643544 32 H 8.058951 6.898876 6.640552 4.772338 3.124768 33 H 6.771334 3.358748 4.874722 4.246946 2.133571 34 H 4.134378 4.783027 5.735155 0.973788 3.225649 35 H 2.847534 2.274530 6.229379 3.356966 4.116898 36 H 2.454458 7.225642 10.619874 6.051559 6.859987 37 H 4.432772 8.680713 11.346373 6.560529 7.243675 38 H 6.778236 10.755094 12.655905 7.958134 8.733991 39 H 7.115186 9.726669 9.764457 5.786282 7.437869 40 H 4.914608 7.361993 7.996920 3.632313 5.622929 41 H 6.572205 4.511511 2.587583 2.245936 3.716735 42 H 8.875723 4.501292 2.595321 5.985936 6.035406 43 H 7.359350 2.554863 4.506132 5.764090 5.387052 44 H 4.133138 2.332372 6.141234 3.360037 2.075822 45 H 3.538625 3.866052 6.737706 2.712085 2.044539 46 H 4.209718 4.653217 5.518071 2.611989 5.165897 47 H 3.468457 4.386870 6.610232 3.936392 5.954359 48 H 4.613107 3.477448 4.914551 3.344803 5.238408 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.463506 6.423262 0.000000 9 N 9.119306 11.211715 7.625022 0.000000 10 C 1.319968 1.359453 5.748521 9.900998 0.000000 11 C 2.203668 1.320927 5.644837 11.274742 2.087686 12 C 2.436567 3.601610 3.344876 9.963649 3.473487 13 C 3.302286 4.373931 2.956933 9.970912 4.272987 14 C 4.628624 5.867485 2.474810 10.038045 5.724818 15 C 5.747194 6.876459 3.182780 10.375915 6.759053 16 C 4.749444 6.432248 1.302665 8.885524 6.008326 17 C 6.071215 8.064648 2.305076 7.760392 7.389460 18 C 5.268263 7.374944 1.379602 6.862489 6.574168 19 C 8.195875 10.345153 6.482755 1.159722 9.063039 20 C 5.631831 7.859977 2.463301 5.387841 6.859833 21 C 6.515435 8.768305 3.726287 4.831167 7.705570 22 C 7.223416 9.478596 4.871050 3.508520 8.306473 23 C 7.149631 9.361652 5.079936 2.595354 8.136851 24 C 6.351249 8.513237 4.247551 3.509864 7.335784 25 C 5.541402 7.723343 2.868386 4.832662 6.656882 26 C 4.001420 4.279281 4.422365 11.313597 4.597192 27 C 4.343774 4.330995 5.190336 11.489888 4.673232 28 C 5.407673 4.864547 6.541472 12.805149 5.488114 29 C 6.101315 5.328149 7.210776 13.888579 6.167915 30 C 5.863512 5.282299 6.683043 13.752325 6.110269 31 C 4.881964 4.777102 5.351969 12.529899 5.373974 32 H 2.099048 2.151112 6.380541 9.615891 1.080750 33 H 3.231792 2.148229 6.121216 12.213029 3.147345 34 H 3.252155 4.995478 1.934765 8.132774 4.370264 35 H 5.106050 6.105093 3.316690 10.931868 6.142787 36 H 6.942048 8.962472 3.347690 7.717859 8.249487 37 H 6.879612 9.088896 4.065506 5.634822 8.095993 38 H 8.041417 10.281057 5.828101 3.490209 9.094586 39 H 6.614199 8.660518 4.887818 3.492649 7.475481 40 H 5.154975 7.220375 2.524852 5.646465 6.240604 41 H 4.134167 4.402960 4.941114 10.689951 4.475301 42 H 7.037913 6.035721 8.285586 14.891479 6.976694 43 H 6.662116 5.962762 7.441174 14.660994 6.884691 44 H 3.260864 3.971260 4.038608 10.877755 4.124571 45 H 2.517334 4.194789 2.735358 9.115607 3.752063 46 H 5.641569 6.902110 3.003008 9.652785 6.636834 47 H 6.653948 7.874210 3.486391 10.575006 7.729584 48 H 6.076746 6.861514 4.185442 11.332847 6.940285 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343323 1.553586 0.000000 14 C 4.761066 2.549749 1.563954 0.000000 15 C 5.837622 3.921411 2.559944 1.535497 0.000000 16 C 5.441426 2.967571 2.521358 1.506410 2.487575 17 C 7.218503 4.773857 4.810719 3.917152 4.684651 18 C 6.663139 4.354249 4.257293 3.669183 4.360304 19 C 10.320554 8.892714 8.892054 8.910692 9.277868 20 C 7.364718 5.317798 5.262684 4.931838 5.495668 21 C 8.333738 6.337625 6.493222 6.137939 6.787667 22 C 9.203443 7.409596 7.555662 7.334520 7.902963 23 C 9.205761 7.603725 7.590159 7.529055 7.943139 24 C 8.337581 6.779663 6.571978 6.589839 6.879537 25 C 7.374194 5.594036 5.324029 5.230310 5.568484 26 C 3.217949 2.512227 1.526221 2.538046 3.004124 27 C 3.598900 3.566867 2.532851 3.629330 3.682928 28 C 4.232870 4.701724 3.806330 4.779291 4.686415 29 C 4.541064 5.063395 4.350674 5.133838 5.128021 30 C 4.239565 4.382939 3.849011 4.427738 4.661049 31 C 3.582745 3.107838 2.563050 3.125053 3.626669 32 H 3.131151 4.459891 5.201368 6.633842 7.613410 33 H 1.080503 2.856354 3.533874 4.814191 5.835982 34 H 4.357535 2.650528 1.924606 2.493806 3.082590 35 H 4.878140 2.751529 2.166669 1.092228 2.154833 36 H 8.142965 5.731966 5.869753 4.953876 5.684599 37 H 8.572879 6.486211 6.781733 6.303527 7.067629 38 H 10.031656 8.262049 8.512141 8.264144 8.883651 39 H 8.590099 7.243198 6.917014 7.065324 7.216734 40 H 6.840599 5.127961 4.620619 4.608439 4.789498 41 H 3.899663 3.805990 2.724602 3.871228 3.833528 42 H 5.364674 6.107900 5.433513 6.185644 6.096189 43 H 4.897764 5.066037 4.698249 5.102185 5.374272 44 H 2.737967 1.090480 2.190020 2.810299 4.228793 45 H 3.309939 1.090374 2.180577 2.760250 4.196906 46 H 6.016418 4.218716 2.780142 2.168988 1.091969 47 H 6.795665 4.716251 3.511053 2.172041 1.092416 48 H 5.800370 4.242750 2.824386 2.173841 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735405 6.614060 5.702772 0.000000 20 C 3.596513 2.537575 1.474737 4.228120 0.000000 21 C 4.717051 3.035008 2.503599 3.719811 1.400103 22 C 5.972993 4.411787 3.775535 2.453635 2.420829 23 C 6.316695 5.203015 4.267148 1.435632 2.792488 24 C 5.538192 4.939117 3.764696 2.454218 2.420797 25 C 4.155488 3.756471 2.486750 3.720699 1.399683 26 C 3.866611 6.243177 5.749877 10.263724 6.751846 27 C 4.882788 7.242286 6.557763 10.505677 7.368160 28 C 6.138536 8.535948 7.911784 11.842144 8.749797 29 C 6.585624 8.990985 8.552683 12.886074 9.541928 30 C 5.873679 8.212563 7.955523 12.698467 9.081166 31 C 4.527068 6.846628 6.598052 11.454773 7.748056 32 H 6.802800 8.005321 7.101883 8.873137 7.178141 33 H 5.698871 7.611641 7.191969 11.227938 8.045563 34 H 2.460201 4.202808 3.182934 7.075777 3.778210 35 H 2.119957 4.266537 4.328864 9.791094 5.699074 36 H 3.490069 1.079748 2.208443 6.611020 2.939616 37 H 4.822920 2.753725 2.729042 4.585020 2.160864 38 H 6.859963 5.077695 4.648961 2.674671 3.403797 39 H 6.179715 5.875571 4.633400 2.675690 3.403840 40 H 3.777653 4.022559 2.686044 4.594346 2.150580 41 H 4.905036 7.145909 6.287211 9.748822 6.910655 42 H 7.650940 10.058861 9.630630 13.905060 10.613966 43 H 6.516823 8.770541 8.654109 13.589163 9.854767 44 H 3.358757 5.097502 4.952779 9.790353 6.060759 45 H 2.576693 3.927771 3.506619 8.031617 4.421940 46 H 2.771949 4.807619 4.203921 8.591814 5.104251 47 H 2.697762 4.501687 4.416744 9.467367 5.611233 48 H 3.440290 5.716860 5.413121 10.250988 6.539244 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788637 2.426043 1.398990 0.000000 25 C 2.413992 2.788852 2.407823 1.386157 0.000000 26 C 8.007722 9.045045 9.002076 7.908975 6.706097 27 C 8.682585 9.585814 9.343938 8.138465 7.062333 28 C 10.065798 10.969283 10.704893 9.479427 8.427523 29 C 10.820277 11.823431 11.686062 10.516192 9.382854 30 C 10.294242 11.397778 11.422888 10.347110 9.124380 31 C 8.937389 10.065215 10.150209 9.124864 7.869885 32 H 7.933993 8.366347 8.091678 7.344547 6.857607 33 H 9.044082 10.000912 10.060919 9.174065 8.127619 34 H 5.096709 5.982578 5.822332 4.712976 3.531789 35 H 6.793287 8.061557 8.386362 7.535075 6.162638 36 H 2.942412 4.261607 5.272022 5.280609 4.280607 37 H 1.084462 2.133574 3.385828 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407673 3.872710 39 H 3.872611 3.407797 2.156480 1.083983 2.147768 40 H 3.395203 3.872405 3.391063 2.142752 1.083570 41 H 8.243833 9.032154 8.658306 7.400104 6.425763 42 H 11.898370 12.890429 12.725164 11.535713 10.424224 43 H 11.020682 12.176380 12.284974 11.255664 10.000236 44 H 6.998076 8.150568 8.471351 7.718920 6.494555 45 H 5.340363 6.428707 6.725339 6.024573 4.850971 46 H 6.463030 7.449954 7.320329 6.160275 4.928908 47 H 6.816741 7.973839 8.116461 7.143507 5.827424 48 H 7.844775 8.946910 8.939123 7.825570 6.543420 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394832 2.379001 2.720769 2.393899 1.384247 32 H 5.569012 5.504477 6.286934 7.056182 7.107681 33 H 3.042115 3.525320 3.900307 3.889640 3.446331 34 H 3.197063 3.608706 4.993195 5.876811 5.635317 35 H 2.757492 4.039223 4.997814 5.054428 4.098315 36 H 7.296717 8.317396 9.605969 10.030513 9.207540 37 H 8.305218 9.120671 10.489318 11.129268 10.478937 38 H 10.016292 10.601812 11.986090 12.810032 12.338660 39 H 8.136858 8.182106 9.470296 10.599999 10.572427 40 H 5.901616 6.143145 7.486750 8.491141 8.323723 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749634 3.988859 4.923841 4.982597 4.054682 45 H 3.461237 4.469559 5.690298 6.120800 5.429631 46 H 3.332306 3.678647 4.771952 5.477851 5.250104 47 H 4.010971 4.743617 5.668199 5.992037 5.428096 48 H 2.669213 3.205913 3.957819 4.273105 3.878581 31 32 33 34 35 31 C 0.000000 32 H 6.412128 0.000000 33 H 2.986778 4.162026 0.000000 34 H 4.435332 5.005924 4.923284 0.000000 35 H 2.822685 7.125948 4.725426 3.495773 0.000000 36 H 7.844049 8.817863 8.541721 5.242701 5.211692 37 H 9.100142 8.391377 9.217648 5.626992 6.805711 38 H 10.991574 9.111900 10.833767 7.003211 8.928570 39 H 9.426389 7.393553 9.452173 4.998805 8.072906 40 H 7.127062 6.506789 7.553177 2.756912 5.623719 41 H 3.366901 5.161808 4.103454 3.168198 4.521878 42 H 3.386795 7.816430 4.651753 6.930079 6.061905 43 H 2.135448 7.901036 3.968675 6.556966 4.570896 44 H 2.818310 5.160009 2.703237 3.631385 2.566306 45 H 4.112561 4.600467 3.799745 2.536927 3.068874 46 H 4.259889 7.383605 6.171643 2.653761 3.061276 47 H 4.434641 8.582871 6.759373 3.896679 2.513796 48 H 3.079040 7.835383 5.638539 3.748024 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.727049 2.458060 0.000000 39 H 6.291070 4.956791 4.302382 0.000000 40 H 4.746648 4.297491 4.956272 2.472722 0.000000 41 H 8.221641 8.793485 10.070457 7.341213 5.461859 42 H 11.094482 12.212357 13.881497 11.578862 9.512859 43 H 9.716344 11.121551 13.085417 11.533486 9.241241 44 H 5.987800 7.000888 8.946984 8.243639 6.076244 45 H 4.833502 5.444959 7.240903 6.599612 4.559990 46 H 5.818582 6.900636 8.477175 6.381464 4.041128 47 H 5.393737 7.007629 8.908096 7.554443 5.156247 48 H 6.714698 8.126300 9.937627 8.086881 5.700807 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519187 0.000000 44 H 4.471392 5.979420 4.534694 0.000000 45 H 4.538832 7.175905 6.085591 1.772361 0.000000 46 H 3.518024 6.438078 6.084760 4.762073 4.408652 47 H 4.912238 6.911903 6.008883 4.910537 4.851414 48 H 3.563471 5.174674 4.577227 4.425580 4.754899 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321112 0.0729818 0.0655299 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5297039419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4872498798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000024 -0.000001 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3670 3669. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000000151 0.000001519 0.000000741 2 9 0.000000482 0.000001756 0.000001270 3 9 -0.000001317 -0.000000029 -0.000000407 4 8 0.000000059 -0.000000010 -0.000000135 5 7 0.000001283 -0.000000056 0.000000649 6 7 0.000001580 -0.000001546 0.000000258 7 7 0.000001383 -0.000000778 -0.000000058 8 7 -0.000000519 0.000000421 0.000000090 9 7 -0.000000052 -0.000002926 -0.000002142 10 6 0.000001077 -0.000001302 -0.000000863 11 6 0.000002383 -0.000000555 -0.000000120 12 6 0.000001146 0.000000186 0.000000468 13 6 -0.000000101 0.000000616 0.000000407 14 6 -0.000000634 0.000000969 0.000000498 15 6 -0.000001621 0.000001166 0.000000163 16 6 -0.000000300 0.000001027 0.000000691 17 6 0.000000422 0.000001085 0.000000694 18 6 0.000000263 -0.000000155 0.000000083 19 6 -0.000000037 -0.000002681 -0.000000294 20 6 -0.000000043 -0.000000552 -0.000000430 21 6 0.000000334 -0.000000657 -0.000000588 22 6 -0.000000238 -0.000001098 -0.000000423 23 6 0.000000059 -0.000001821 -0.000001838 24 6 -0.000000773 -0.000001475 -0.000001726 25 6 -0.000000734 -0.000000760 -0.000000726 26 6 -0.000000153 0.000000593 0.000000142 27 6 -0.000000633 0.000000107 -0.000000120 28 6 -0.000000765 0.000000359 -0.000000199 29 6 -0.000000455 0.000001000 0.000000365 30 6 -0.000000277 0.000001343 0.000000777 31 6 -0.000000297 0.000001499 0.000000569 32 1 0.000001799 -0.000002042 -0.000000535 33 1 0.000001602 0.000000122 0.000000682 34 1 -0.000000261 -0.000000565 0.000000006 35 1 -0.000000166 0.000001425 0.000000959 36 1 0.000000210 0.000000951 0.000000772 37 1 0.000000720 -0.000000180 0.000000225 38 1 0.000000677 -0.000001329 -0.000000423 39 1 -0.000000805 -0.000002161 -0.000001545 40 1 -0.000000833 -0.000000958 -0.000000791 41 1 -0.000000883 -0.000000237 -0.000000477 42 1 -0.000000662 0.000001077 0.000000399 43 1 0.000000020 0.000001936 0.000001163 44 1 0.000001103 0.000000747 0.000000745 45 1 0.000000913 0.000000137 0.000000393 46 1 -0.000001662 0.000000807 -0.000000127 47 1 -0.000001604 0.000001670 0.000000409 48 1 -0.000001537 0.000001353 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002926 RMS 0.000000983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000811 RMS 0.000000168 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= -5.60D-10 DEPred=-5.43D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00063 0.00262 0.00347 0.00614 Eigenvalues --- 0.00817 0.00970 0.00991 0.01083 0.01341 Eigenvalues --- 0.01545 0.01664 0.01778 0.01859 0.01995 Eigenvalues --- 0.02034 0.02080 0.02118 0.02163 0.02187 Eigenvalues --- 0.02197 0.02210 0.02230 0.02232 0.02289 Eigenvalues --- 0.02353 0.02403 0.02538 0.02554 0.02629 Eigenvalues --- 0.03029 0.03559 0.03792 0.04251 0.04706 Eigenvalues --- 0.04962 0.05085 0.05406 0.05505 0.05578 Eigenvalues --- 0.05607 0.06107 0.06386 0.06691 0.07311 Eigenvalues --- 0.07991 0.08301 0.08446 0.09343 0.10956 Eigenvalues --- 0.11878 0.13059 0.13512 0.14223 0.14481 Eigenvalues --- 0.14912 0.15468 0.15539 0.15812 0.15870 Eigenvalues --- 0.15925 0.15982 0.16034 0.16107 0.16591 Eigenvalues --- 0.16776 0.17794 0.18439 0.19802 0.20972 Eigenvalues --- 0.21144 0.22037 0.22173 0.22292 0.22801 Eigenvalues --- 0.23058 0.23190 0.23973 0.24526 0.24697 Eigenvalues --- 0.25007 0.25184 0.25697 0.25940 0.27848 Eigenvalues --- 0.29095 0.29353 0.29835 0.30138 0.30650 Eigenvalues --- 0.32551 0.32867 0.33568 0.34051 0.34301 Eigenvalues --- 0.34592 0.34685 0.34890 0.35004 0.35228 Eigenvalues --- 0.35372 0.35509 0.35548 0.35582 0.35718 Eigenvalues --- 0.35746 0.35886 0.36070 0.36291 0.36556 Eigenvalues --- 0.37651 0.38621 0.39439 0.40488 0.41759 Eigenvalues --- 0.42485 0.43310 0.43783 0.44532 0.45071 Eigenvalues --- 0.45856 0.46527 0.47064 0.47616 0.47768 Eigenvalues --- 0.48335 0.49139 0.49810 0.50863 0.51439 Eigenvalues --- 0.52270 0.52737 0.53771 0.55788 0.59998 Eigenvalues --- 0.61785 0.69304 1.26662 Eigenvalue 1 is 2.23D-05 Eigenvector: D32 D35 D15 D38 D14 1 0.20515 0.20487 -0.19527 0.19331 -0.18879 D30 D33 D44 D31 D34 1 0.18527 0.18498 0.18485 0.18464 0.18435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 93 92 91 90 89 RFO step: Lambda=-1.49481413D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07415 0.00579 0.30447 0.02184 0.59376 Iteration 1 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71296 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86212 0.00000 0.00000 0.00000 0.00000 1.86213 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11024 0.00000 0.00000 0.00000 0.00000 2.11023 A44 2.24674 0.00000 0.00000 0.00000 0.00000 2.24674 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07665 0.00000 0.00000 0.00000 0.00000 2.07664 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 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0.00000 0.00000 2.11863 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14106 0.00000 0.00001 0.00000 0.00001 3.14107 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D2 3.12797 0.00000 0.00000 0.00000 0.00000 3.12798 D3 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D4 -3.11254 0.00000 0.00000 0.00000 0.00000 -3.11254 D5 1.25266 0.00000 0.00001 0.00000 0.00001 1.25267 D6 -0.86166 0.00000 0.00001 0.00000 0.00001 -0.86165 D7 -2.96208 0.00000 0.00001 0.00000 0.00001 -2.96207 D8 0.00542 0.00000 0.00000 0.00000 0.00000 0.00543 D9 3.08587 0.00000 0.00000 0.00000 0.00000 3.08586 D10 -0.00663 0.00000 0.00000 0.00000 -0.00001 -0.00664 D11 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D12 -3.08045 0.00000 0.00000 0.00000 0.00000 -3.08046 D13 0.06780 0.00000 0.00001 0.00000 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0.00000 -0.00001 2.04236 D51 -1.06649 0.00000 0.00000 0.00000 0.00000 -1.06649 D52 -2.13190 0.00000 -0.00001 0.00000 -0.00001 -2.13191 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00573 0.00000 0.00000 0.00000 0.00000 1.00572 D55 3.10258 0.00000 0.00000 0.00000 0.00000 3.10258 D56 -1.08943 0.00000 0.00000 0.00000 0.00000 -1.08943 D57 -1.13280 0.00000 0.00000 0.00000 0.00000 -1.13280 D58 0.96406 0.00000 0.00000 0.00000 0.00000 0.96405 D59 3.05523 0.00000 0.00000 0.00000 0.00000 3.05523 D60 3.08364 0.00000 0.00000 0.00000 0.00000 3.08364 D61 -1.10268 0.00000 0.00000 0.00000 0.00000 -1.10268 D62 0.98849 0.00000 0.00000 0.00000 0.00000 0.98849 D63 2.36883 0.00000 0.00000 0.00000 -0.00001 2.36882 D64 -0.78777 0.00000 -0.00001 0.00000 0.00000 -0.78777 D65 -1.76583 0.00000 0.00000 0.00000 -0.00001 -1.76584 D66 1.36076 0.00000 -0.00001 0.00000 0.00000 1.36076 D67 0.30882 0.00000 0.00000 0.00000 -0.00001 0.30881 D68 -2.84778 0.00000 -0.00001 0.00000 0.00000 -2.84778 D69 -0.01464 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0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00001 0.00000 3.13854 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14105 0.00000 0.00001 0.00000 0.00000 3.14105 D94 0.00236 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00001 0.00000 0.00000 -3.10910 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13710 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10792 0.00000 -0.00001 0.00001 0.00000 3.10792 D107 -3.13280 0.00000 0.00000 0.00000 0.00001 -3.13279 D108 -0.00191 0.00000 0.00000 0.00001 0.00001 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 -0.00001 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.587660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992421 7.926281 6.674486 2 9 0 -2.012821 10.810191 2.836181 3 9 0 2.405704 9.478117 -0.005459 4 8 0 1.073153 8.394347 4.464431 5 7 0 1.118372 11.165204 5.087066 6 7 0 2.145374 10.901977 5.926417 7 7 0 2.710385 12.537575 4.470312 8 7 0 -0.510285 7.358255 6.485305 9 7 0 3.788295 4.284542 11.982163 10 6 0 3.071106 11.749457 5.517624 11 6 0 1.475772 12.135526 4.227551 12 6 0 -0.105464 10.395137 5.143029 13 6 0 -0.065150 9.168714 4.190194 14 6 0 -1.364598 8.317170 4.369813 15 6 0 -1.370805 7.101472 3.431840 16 6 0 -1.497905 7.857760 5.798253 17 6 0 -2.208667 7.236084 8.038992 18 6 0 -0.890099 7.008184 7.764559 19 6 0 2.997599 4.747234 11.271059 20 6 0 0.110573 6.431336 8.681483 21 6 0 -0.107791 6.401587 10.064133 22 6 0 0.833117 5.847200 10.916909 23 6 0 2.017939 5.319327 10.391274 24 6 0 2.251957 5.351872 9.012379 25 6 0 1.301714 5.905071 8.168316 26 6 0 0.058991 9.653597 2.748380 27 6 0 1.184435 9.329544 1.992923 28 6 0 1.307938 9.805460 0.697726 29 6 0 0.345576 10.605353 0.104153 30 6 0 -0.782868 10.935001 0.846544 31 6 0 -0.904608 10.458175 2.140358 32 1 0 4.038767 11.805452 5.995657 33 1 0 0.814004 12.512982 3.461342 34 1 0 0.913085 7.954406 5.318301 35 1 0 -2.220343 8.953362 4.133335 36 1 0 -2.756994 7.022406 8.944274 37 1 0 -1.011004 6.829470 10.485060 38 1 0 0.658678 5.829558 11.986522 39 1 0 3.171163 4.943534 8.608225 40 1 0 1.476976 5.926915 7.099237 41 1 0 1.959549 8.711340 2.425299 42 1 0 0.477181 10.960364 -0.910682 43 1 0 -1.567713 11.557560 0.433963 44 1 0 -0.945219 11.045644 4.896452 45 1 0 -0.213838 10.059732 6.174859 46 1 0 -0.489622 6.482498 3.612906 47 1 0 -2.265658 6.497501 3.598668 48 1 0 -1.362899 7.423533 2.388147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899912 0.000000 3 F 8.727521 5.419659 0.000000 4 O 4.651057 4.243905 4.788545 0.000000 5 N 5.468925 3.872582 5.517001 2.840310 0.000000 6 N 5.984255 5.181561 6.105924 3.094393 1.352232 7 N 7.657964 5.287997 5.430068 4.454986 2.190501 8 N 2.553320 5.243050 7.424744 2.768519 4.370406 9 N 9.349429 12.644605 13.137270 8.987703 10.100215 10 C 7.260948 5.823974 6.008842 4.044476 2.083243 11 C 6.608327 3.982801 5.083794 3.770229 1.344629 12 C 4.095746 3.021891 5.801191 2.419255 1.447035 13 C 4.035377 2.884652 4.878971 1.403775 2.488187 14 C 2.848529 2.997895 5.891179 2.440807 3.845893 15 C 3.718158 3.810720 5.632539 2.951390 5.044769 16 C 1.733799 4.213770 7.179610 2.945734 4.276666 17 C 1.718290 6.315207 9.541087 4.988929 5.934732 18 C 2.539867 6.324925 8.794093 4.082482 5.337016 19 C 8.192385 11.533036 12.243017 7.958336 9.108435 20 C 3.986412 7.605967 9.487543 4.750106 6.028681 21 C 4.704837 8.678031 10.824943 6.059900 6.997622 22 C 6.079102 9.900950 11.617002 6.941185 7.896176 23 C 6.761245 10.172317 11.204372 6.743578 7.944691 24 C 6.292601 9.280463 9.918213 5.597327 7.105485 25 C 4.975583 7.967309 8.988663 4.468502 6.098911 26 C 5.263939 2.374410 3.622359 2.357767 2.979379 27 C 6.429021 3.622961 2.346721 2.644868 3.598296 28 C 7.599083 4.075527 1.344140 4.029197 4.599038 29 C 7.841488 3.614965 2.350916 4.942665 5.073468 30 C 6.920942 2.342439 3.607688 4.794668 4.652928 31 C 5.597121 1.355072 4.064875 3.684051 3.643546 32 H 8.058932 6.898880 6.640541 4.772332 3.124766 33 H 6.771336 3.358759 4.874692 4.246940 2.133572 34 H 4.134370 4.783028 5.735157 0.973789 3.225653 35 H 2.847533 2.274530 6.229390 3.356968 4.116900 36 H 2.454456 7.225642 10.619873 6.051549 6.859977 37 H 4.432774 8.680733 11.346375 6.560528 7.243698 38 H 6.778238 10.755108 12.655896 7.958127 8.734009 39 H 7.115188 9.726656 9.764422 5.786259 7.437854 40 H 4.914610 7.361977 7.996893 3.632286 5.622908 41 H 6.572208 4.511510 2.587584 2.245939 3.716723 42 H 8.875729 4.501293 2.595319 5.985938 6.035401 43 H 7.359355 2.554865 4.506131 5.764092 5.387056 44 H 4.133143 2.332365 6.141218 3.360036 2.075822 45 H 3.538611 3.866044 6.737701 2.712087 2.044540 46 H 4.209725 4.653209 5.518081 2.611997 5.165900 47 H 3.468466 4.386867 6.610251 3.936398 5.954362 48 H 4.613112 3.477439 4.914574 3.344815 5.238413 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463501 6.423260 0.000000 9 N 9.119303 11.211706 7.625022 0.000000 10 C 1.319968 1.359453 5.748515 9.900989 0.000000 11 C 2.203669 1.320926 5.644837 11.274738 2.087685 12 C 2.436567 3.601610 3.344882 9.963659 3.473485 13 C 3.302285 4.373932 2.956931 9.970906 4.272985 14 C 4.628623 5.867488 2.474807 10.038041 5.724817 15 C 5.747196 6.876464 3.182778 10.375906 6.759055 16 C 4.749438 6.432247 1.302665 8.885524 6.008321 17 C 6.071196 8.064637 2.305075 7.760396 7.389441 18 C 5.268253 7.374939 1.379602 6.862491 6.574157 19 C 8.195874 10.345147 6.482756 1.159721 9.063032 20 C 5.631824 7.859971 2.463300 5.387843 6.859823 21 C 6.515440 8.768313 3.726289 4.831170 7.705573 22 C 7.223420 9.478601 4.871051 3.508525 8.306475 23 C 7.149627 9.361644 5.079935 2.595356 8.136842 24 C 6.351235 8.513217 4.247548 3.509864 7.335763 25 C 5.541385 7.723322 2.868382 4.832662 6.656859 26 C 4.001421 4.279284 4.422361 11.313586 4.597192 27 C 4.343769 4.330986 5.190333 11.489867 4.673224 28 C 5.407668 4.864537 6.541469 12.805125 5.488106 29 C 6.101313 5.328147 7.210773 13.888560 6.167913 30 C 5.863515 5.282306 6.683041 13.752315 6.110273 31 C 4.881966 4.777108 5.351967 12.529892 5.373977 32 H 2.099047 2.151111 6.380533 9.615877 1.080750 33 H 3.231792 2.148229 6.121217 12.213027 3.147344 34 H 3.252156 4.995479 1.934755 8.132761 4.370263 35 H 5.106048 6.105098 3.316688 10.931867 6.142787 36 H 6.942027 8.962459 3.347689 7.717867 8.249466 37 H 6.879626 9.088916 4.065511 5.634825 8.096006 38 H 8.041428 10.281070 5.828103 3.490214 9.094595 39 H 6.614180 8.660491 4.887815 3.492647 7.475454 40 H 5.154949 7.220345 2.524847 5.646464 6.240573 41 H 4.134157 4.402943 4.941110 10.689925 4.475286 42 H 7.037912 6.035717 8.285583 14.891458 6.976691 43 H 6.662121 5.962773 7.441173 14.660987 6.884698 44 H 3.260864 3.971259 4.038621 10.877774 4.124570 45 H 2.517336 4.194790 2.735368 9.115628 3.752064 46 H 5.641571 6.902111 3.003006 9.652774 6.636835 47 H 6.653948 7.874215 3.486388 10.574995 7.729584 48 H 6.076752 6.861522 4.185441 11.332838 6.940291 11 12 13 14 15 11 C 0.000000 12 C 2.523363 0.000000 13 C 3.343322 1.553587 0.000000 14 C 4.761070 2.549751 1.563956 0.000000 15 C 5.837624 3.921414 2.559947 1.535497 0.000000 16 C 5.441428 2.967574 2.521357 1.506409 2.487576 17 C 7.218498 4.773855 4.810714 3.917151 4.684654 18 C 6.663138 4.354254 4.257290 3.669182 4.360302 19 C 10.320553 8.892726 8.892050 8.910690 9.277862 20 C 7.364718 5.317806 5.262680 4.931835 5.495663 21 C 8.333752 6.337643 6.493225 6.137940 6.787662 22 C 9.203454 7.409613 7.555662 7.334519 7.902957 23 C 9.205759 7.603734 7.590153 7.529051 7.943132 24 C 8.337566 6.779663 6.571966 6.589832 6.879529 25 C 7.374178 5.594034 5.324016 5.230303 5.568477 26 C 3.217947 2.512225 1.526222 2.538049 3.004127 27 C 3.598885 3.566861 2.532851 3.629336 3.682939 28 C 4.232853 4.701717 3.806331 4.779297 4.686427 29 C 4.541055 5.063388 4.350674 5.133842 5.128026 30 C 4.239566 4.382934 3.849012 4.427740 4.661049 31 C 3.582748 3.107834 2.563050 3.125054 3.626668 32 H 3.131149 4.459890 5.201367 6.633841 7.613413 33 H 1.080503 2.856354 3.533874 4.814195 5.835983 34 H 4.357535 2.650535 1.924607 2.493806 3.082593 35 H 4.878146 2.751529 2.166672 1.092227 2.154833 36 H 8.142959 5.731962 5.869748 4.953875 5.684602 37 H 8.572905 6.486238 6.781743 6.303532 7.067627 38 H 10.031675 8.262072 8.512145 8.264146 8.883645 39 H 8.590076 7.243193 6.916998 7.065315 7.216725 40 H 6.840573 5.127951 4.620600 4.608429 4.789492 41 H 3.899641 3.805984 2.724601 3.871235 3.833544 42 H 5.364664 6.107894 5.433513 6.185649 6.096195 43 H 4.897770 5.066034 4.698250 5.102186 5.374269 44 H 2.737968 1.090481 2.190020 2.810302 4.228795 45 H 3.309941 1.090374 2.180577 2.760247 4.196907 46 H 6.016417 4.218720 2.780143 2.168988 1.091969 47 H 6.795668 4.716254 3.511056 2.172042 1.092416 48 H 5.800374 4.242753 2.824391 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735407 6.614064 5.702774 0.000000 20 C 3.596513 2.537576 1.474737 4.228122 0.000000 21 C 4.717053 3.035006 2.503599 3.719812 1.400103 22 C 5.972993 4.411786 3.775535 2.453636 2.420829 23 C 6.316695 5.203017 4.267148 1.435634 2.792488 24 C 5.538189 4.939120 3.764696 2.454221 2.420797 25 C 4.155486 3.756474 2.486750 3.720702 1.399683 26 C 3.866612 6.243174 5.749873 10.263717 6.751841 27 C 4.882790 7.242284 6.557758 10.505662 7.368150 28 C 6.138540 8.535948 7.911780 11.842127 8.749788 29 C 6.585626 8.990985 8.552681 12.886061 9.541921 30 C 5.873680 8.212564 7.955522 12.698461 9.081163 31 C 4.527069 6.846628 6.598051 11.454770 7.748054 32 H 6.802792 8.005297 7.101868 8.873125 7.178127 33 H 5.698875 7.611641 7.191971 11.227939 8.045565 34 H 2.460197 4.202795 3.182922 7.075767 3.778196 35 H 2.119955 4.266537 4.328863 9.791094 5.699073 36 H 3.490067 1.079748 2.208444 6.611027 2.939620 37 H 4.822925 2.753721 2.729044 4.585020 2.160865 38 H 6.859965 5.077694 4.648961 2.674671 3.403797 39 H 6.179712 5.875575 4.633400 2.675694 3.403840 40 H 3.777649 4.022564 2.686045 4.594348 2.150581 41 H 4.905039 7.145905 6.287204 9.748802 6.910642 42 H 7.650942 10.058862 9.630627 13.905045 10.613959 43 H 6.516825 8.770544 8.654110 13.589160 9.854766 44 H 3.358766 5.097510 4.952794 9.790373 6.060776 45 H 2.576692 3.927764 3.506626 8.031639 4.421953 46 H 2.771952 4.807623 4.203920 8.591807 5.104246 47 H 2.697763 4.501692 4.416742 9.467359 5.611226 48 H 3.440291 5.716862 5.413120 10.250983 6.539240 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413992 2.788852 2.407823 1.386157 0.000000 26 C 8.007724 9.045043 9.002067 7.908959 6.706081 27 C 8.682582 9.585806 9.343921 8.138442 7.062312 28 C 10.065795 10.969275 10.704876 9.479403 8.427503 29 C 10.820278 11.823427 11.686049 10.516171 9.382835 30 C 10.294248 11.397780 11.422880 10.347095 9.124365 31 C 8.937395 10.065218 10.150204 9.124851 7.869872 32 H 7.933991 8.366343 8.091664 7.344522 6.857581 33 H 9.044099 10.000925 10.060919 9.174052 8.127605 34 H 5.096701 5.982569 5.822319 4.712958 3.531769 35 H 6.793290 8.061559 8.386360 7.535069 6.162632 36 H 2.942410 4.261607 5.272027 5.280616 4.280614 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407799 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391063 2.142751 1.083570 41 H 8.243825 9.032142 8.658286 7.400078 6.425740 42 H 11.898370 12.890424 12.725149 11.535690 10.424205 43 H 11.020690 12.176385 12.284970 11.255651 10.000224 44 H 6.998106 8.150596 8.471369 7.718927 6.494560 45 H 5.340387 6.428731 6.725357 6.024584 4.850978 46 H 6.463023 7.449946 7.320321 6.160266 4.928901 47 H 6.816732 7.973829 8.116452 7.143499 5.827418 48 H 7.844771 8.946904 8.939116 7.825562 6.543413 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786030 2.381067 1.390394 0.000000 31 C 1.394833 2.379001 2.720770 2.393899 1.384248 32 H 5.569013 5.504472 6.286929 7.056183 7.107687 33 H 3.042111 3.525302 3.900285 3.889626 3.446330 34 H 3.197065 3.608708 4.993198 5.876813 5.635319 35 H 2.757498 4.039232 4.997825 5.054436 4.098321 36 H 7.296715 8.317394 9.605968 10.030513 9.207541 37 H 8.305228 9.120675 10.489324 11.129278 10.478952 38 H 10.016295 10.601809 11.986086 12.810033 12.338668 39 H 8.136836 8.182078 9.470266 10.599971 10.572405 40 H 5.901593 6.143119 7.486724 8.491117 8.323701 41 H 2.145776 1.081632 2.146208 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409951 3.868945 3.377691 2.162440 1.083413 44 H 2.749627 3.988848 4.923828 4.982583 4.054671 45 H 3.461234 4.469556 5.690294 6.120794 5.429626 46 H 3.332304 3.678652 4.771957 5.477850 5.250099 47 H 4.010975 4.743630 5.668213 5.992047 5.428099 48 H 2.669218 3.205931 3.957837 4.273113 3.878581 31 32 33 34 35 31 C 0.000000 32 H 6.412132 0.000000 33 H 2.986780 4.162025 0.000000 34 H 4.435334 5.005922 4.923285 0.000000 35 H 2.822690 7.125947 4.725435 3.495773 0.000000 36 H 7.844049 8.817837 8.541721 5.242689 5.211690 37 H 9.100157 8.391384 9.217678 5.626989 6.805720 38 H 10.991583 9.111903 10.833789 7.003205 8.928575 39 H 9.426371 7.393522 9.452151 4.998786 8.072898 40 H 7.127043 6.506756 7.553151 2.756887 5.623710 41 H 3.366901 5.161796 4.103431 3.168200 4.521887 42 H 3.386795 7.816430 4.651737 6.930081 6.061914 43 H 2.135449 7.901045 3.968681 6.556969 4.570901 44 H 2.818301 5.160008 2.703237 3.631392 2.566307 45 H 4.112556 4.600468 3.799746 2.536937 3.068866 46 H 4.259884 7.383607 6.171641 2.653765 3.061275 47 H 4.434643 8.582871 6.759377 3.896680 2.513796 48 H 3.079039 7.835391 5.638541 3.748031 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.727047 2.458059 0.000000 39 H 6.291079 4.956792 4.302384 0.000000 40 H 4.746657 4.297493 4.956273 2.472722 0.000000 41 H 8.221637 8.793484 10.070447 7.341181 5.461831 42 H 11.094483 12.212367 13.881497 11.578833 9.512833 43 H 9.716348 11.121569 13.085429 11.533466 9.241222 44 H 5.987808 7.000928 8.947018 8.243641 6.076239 45 H 4.833493 5.444988 7.240931 6.599620 4.559989 46 H 5.818587 6.900632 8.477167 6.381455 4.041124 47 H 5.393741 7.007621 8.908085 7.554436 5.156245 48 H 6.714701 8.126299 9.937622 8.086871 5.700801 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950553 2.519187 0.000000 44 H 4.471382 5.979406 4.534684 0.000000 45 H 4.538830 7.175899 6.085586 1.772362 0.000000 46 H 3.518037 6.438077 6.084753 4.762075 4.408657 47 H 4.912255 6.911913 6.008883 4.910540 4.851414 48 H 3.563494 5.174682 4.577222 4.425578 4.754900 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321109 0.0729819 0.0655299 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5302896874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4878356025 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000012 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3409 3306. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000000014 0.000001474 0.000000999 2 9 0.000000502 0.000001678 0.000000945 3 9 -0.000000661 -0.000000312 -0.000000852 4 8 0.000000067 -0.000000100 -0.000000728 5 7 0.000001102 -0.000000251 -0.000000543 6 7 0.000001547 -0.000001048 -0.000000169 7 7 0.000002300 -0.000001380 -0.000000495 8 7 -0.000000622 0.000000086 0.000000057 9 7 0.000000163 -0.000003130 -0.000001256 10 6 0.000001967 -0.000001053 0.000000247 11 6 0.000000320 -0.000000621 0.000001009 12 6 0.000001072 0.000000027 0.000000485 13 6 -0.000000687 0.000000689 0.000000393 14 6 -0.000000283 0.000001279 0.000000145 15 6 -0.000001575 0.000001411 0.000000365 16 6 0.000000191 0.000000948 0.000000438 17 6 -0.000000060 0.000000546 0.000000424 18 6 0.000000114 0.000000434 0.000000585 19 6 -0.000001087 -0.000001945 -0.000002707 20 6 -0.000000240 -0.000000492 -0.000000238 21 6 0.000000225 -0.000000301 -0.000000565 22 6 0.000001034 -0.000001694 -0.000000564 23 6 0.000000011 -0.000001951 -0.000000602 24 6 -0.000000536 -0.000001798 -0.000000778 25 6 -0.000000716 -0.000001102 -0.000000825 26 6 -0.000000146 0.000000791 0.000000140 27 6 -0.000000608 0.000000078 -0.000000320 28 6 -0.000001656 0.000000545 0.000000453 29 6 -0.000000428 0.000000978 0.000000308 30 6 -0.000000096 0.000001447 0.000000923 31 6 -0.000000219 0.000001116 0.000000718 32 1 0.000001986 -0.000002061 -0.000000559 33 1 0.000001632 0.000000132 0.000000701 34 1 -0.000000453 -0.000000348 -0.000000099 35 1 -0.000000099 0.000001674 0.000000795 36 1 0.000000361 0.000000905 0.000000814 37 1 0.000000711 -0.000000132 0.000000037 38 1 0.000000650 -0.000001252 -0.000000688 39 1 -0.000000990 -0.000001982 -0.000001492 40 1 -0.000000882 -0.000000834 -0.000000873 41 1 -0.000000892 -0.000000350 -0.000000495 42 1 -0.000000719 0.000001076 0.000000415 43 1 0.000000033 0.000001953 0.000001232 44 1 0.000001244 0.000000622 0.000000948 45 1 0.000001004 0.000000332 0.000000445 46 1 -0.000001462 0.000000687 -0.000000072 47 1 -0.000001592 0.000001758 0.000000457 48 1 -0.000001514 0.000001471 0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003130 RMS 0.000001001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000906 RMS 0.000000193 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= 2.77D-11 DEPred=-2.59D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00025 0.00181 0.00330 0.00445 0.00675 Eigenvalues --- 0.00806 0.00990 0.01132 0.01228 0.01484 Eigenvalues --- 0.01731 0.01786 0.01828 0.01920 0.01964 Eigenvalues --- 0.02079 0.02087 0.02156 0.02175 0.02190 Eigenvalues --- 0.02194 0.02209 0.02225 0.02259 0.02312 Eigenvalues --- 0.02395 0.02427 0.02539 0.02587 0.02682 Eigenvalues --- 0.03131 0.03188 0.03730 0.03804 0.04492 Eigenvalues --- 0.04835 0.05184 0.05275 0.05489 0.05526 Eigenvalues --- 0.05646 0.06083 0.06177 0.06806 0.07319 Eigenvalues --- 0.07706 0.08506 0.08950 0.09447 0.11112 Eigenvalues --- 0.12539 0.12902 0.13353 0.14528 0.14600 Eigenvalues --- 0.14799 0.15338 0.15694 0.15879 0.15940 Eigenvalues --- 0.15978 0.15996 0.16030 0.16225 0.16902 Eigenvalues --- 0.17534 0.18126 0.18852 0.19931 0.20643 Eigenvalues --- 0.21384 0.21801 0.22239 0.22273 0.22510 Eigenvalues --- 0.22796 0.23080 0.23773 0.24224 0.24516 Eigenvalues --- 0.24913 0.25283 0.25519 0.26231 0.27961 Eigenvalues --- 0.28361 0.29290 0.29602 0.30110 0.32105 Eigenvalues --- 0.32529 0.33170 0.33922 0.34231 0.34368 Eigenvalues --- 0.34652 0.34697 0.34957 0.35324 0.35367 Eigenvalues --- 0.35460 0.35492 0.35570 0.35592 0.35663 Eigenvalues --- 0.35741 0.36095 0.36297 0.36525 0.37778 Eigenvalues --- 0.38272 0.39033 0.39987 0.41087 0.42026 Eigenvalues --- 0.42457 0.42995 0.43247 0.44860 0.45224 Eigenvalues --- 0.45781 0.46658 0.46913 0.47594 0.47833 Eigenvalues --- 0.48385 0.49266 0.49787 0.50731 0.52015 Eigenvalues --- 0.52345 0.52873 0.53875 0.56086 0.60129 Eigenvalues --- 0.62059 0.68715 1.26779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 94 93 92 91 90 RFO step: Lambda=-2.04674309D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09723 0.22122 0.01788 0.63825 0.02542 Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71296 0.00000 0.00000 0.00000 0.00000 2.71296 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.869955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992415 7.926279 6.674482 2 9 0 -2.012816 10.810195 2.836199 3 9 0 2.405687 9.478123 -0.005476 4 8 0 1.073167 8.394348 4.464424 5 7 0 1.118379 11.165213 5.087053 6 7 0 2.145393 10.901999 5.926393 7 7 0 2.710372 12.537594 4.470272 8 7 0 -0.510279 7.358249 6.485309 9 7 0 3.788273 4.284535 11.982193 10 6 0 3.071113 11.749486 5.517584 11 6 0 1.475758 12.135535 4.227531 12 6 0 -0.105450 10.395135 5.143031 13 6 0 -0.065139 9.168714 4.190195 14 6 0 -1.364585 8.317168 4.369815 15 6 0 -1.370788 7.101469 3.431845 16 6 0 -1.497894 7.857759 5.798255 17 6 0 -2.208667 7.236075 8.038989 18 6 0 -0.890097 7.008177 7.764561 19 6 0 2.997580 4.747219 11.271079 20 6 0 0.110570 6.431326 8.681489 21 6 0 -0.107799 6.401581 10.064138 22 6 0 0.833103 5.847192 10.916919 23 6 0 2.017924 5.319312 10.391290 24 6 0 2.251946 5.351852 9.012396 25 6 0 1.301709 5.905053 8.168328 26 6 0 0.058993 9.653598 2.748380 27 6 0 1.184431 9.329544 1.992914 28 6 0 1.307926 9.805466 0.697718 29 6 0 0.345564 10.605367 0.104156 30 6 0 -0.782874 10.935015 0.846556 31 6 0 -0.904608 10.458180 2.140368 32 1 0 4.038780 11.805492 5.995605 33 1 0 0.813978 12.512983 3.461328 34 1 0 0.913104 7.954405 5.318294 35 1 0 -2.220330 8.953358 4.133334 36 1 0 -2.756996 7.022395 8.944269 37 1 0 -1.011011 6.829472 10.485061 38 1 0 0.658662 5.829555 11.986531 39 1 0 3.171153 4.943510 8.608246 40 1 0 1.476975 5.926895 7.099250 41 1 0 1.959546 8.711335 2.425282 42 1 0 0.477164 10.960384 -0.910677 43 1 0 -1.567719 11.557579 0.433985 44 1 0 -0.945214 11.045635 4.896467 45 1 0 -0.213806 10.059729 6.174863 46 1 0 -0.489607 6.482493 3.612917 47 1 0 -2.265643 6.497500 3.598668 48 1 0 -1.362875 7.423528 2.388151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899898 0.000000 3 F 8.727518 5.419659 0.000000 4 O 4.651065 4.243904 4.788547 0.000000 5 N 5.468934 3.872565 5.516999 2.840317 0.000000 6 N 5.984281 5.181548 6.105919 3.094404 1.352232 7 N 7.657973 5.287969 5.430057 4.454993 2.190501 8 N 2.553320 5.243047 7.424756 2.768533 4.370425 9 N 9.349429 12.644606 13.137317 8.987725 10.100248 10 C 7.260970 5.823953 6.008833 4.044488 2.083243 11 C 6.608326 3.982773 5.083793 3.770236 1.344628 12 C 4.095748 3.021886 5.801194 2.419255 1.447035 13 C 4.035378 2.884650 4.878972 1.403775 2.488187 14 C 2.848529 2.997893 5.891174 2.440807 3.845893 15 C 3.718156 3.810727 5.632532 2.951385 5.044767 16 C 1.733800 4.213763 7.179611 2.945741 4.276674 17 C 1.718290 6.315197 9.541093 4.988942 5.934751 18 C 2.539867 6.324919 8.794106 4.082497 5.337038 19 C 8.192385 11.533037 12.243058 7.958358 9.108470 20 C 3.986412 7.605964 9.487566 4.750125 6.028710 21 C 4.704836 8.678022 10.824964 6.059917 6.997648 22 C 6.079101 9.900944 11.617030 6.941205 7.896206 23 C 6.761245 10.172319 11.204410 6.743601 7.944726 24 C 6.292602 9.280470 9.918254 5.597352 7.105523 25 C 4.975584 7.967314 8.988696 4.468526 6.098946 26 C 5.263934 2.374409 3.622359 2.357768 2.979374 27 C 6.429018 3.622961 2.346722 2.644869 3.598297 28 C 7.599078 4.075525 1.344141 4.029198 4.599032 29 C 7.841479 3.614964 2.350916 4.942666 5.073453 30 C 6.920931 2.342438 3.607688 4.794668 4.652909 31 C 5.597111 1.355072 4.064876 3.684051 3.643532 32 H 8.058962 6.898861 6.640528 4.772345 3.124767 33 H 6.771325 3.358726 4.874694 4.246944 2.133571 34 H 4.134382 4.783026 5.735159 0.973789 3.225662 35 H 2.847532 2.274525 6.229379 3.356968 4.116898 36 H 2.454457 7.225631 10.619878 6.051562 6.859998 37 H 4.432771 8.680718 11.346389 6.560541 7.243717 38 H 6.778236 10.755099 12.655923 7.958145 8.734036 39 H 7.115190 9.726667 9.764469 5.786285 7.437894 40 H 4.914612 7.361987 7.996928 3.632312 5.622944 41 H 6.572209 4.511510 2.587584 2.245941 3.716732 42 H 8.875720 4.501292 2.595320 5.985939 6.035385 43 H 7.359341 2.554863 4.506132 5.764092 5.387032 44 H 4.133128 2.332362 6.141227 3.360036 2.075822 45 H 3.538629 3.866046 6.737700 2.712083 2.044540 46 H 4.209721 4.653220 5.518087 2.611995 5.165903 47 H 3.468464 4.386869 6.610241 3.936397 5.954362 48 H 4.613111 3.477453 4.914557 3.344803 5.238406 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463535 6.423284 0.000000 9 N 9.119353 11.211771 7.625025 0.000000 10 C 1.319968 1.359453 5.748549 9.901059 0.000000 11 C 2.203669 1.320927 5.644853 11.274782 2.087685 12 C 2.436568 3.601610 3.344887 9.963666 3.473487 13 C 3.302290 4.373930 2.956938 9.970919 4.272988 14 C 4.628632 5.867484 2.474808 10.038046 5.724823 15 C 5.747202 6.876457 3.182774 10.375908 6.759057 16 C 4.749459 6.432255 1.302665 8.885526 6.008339 17 C 6.071235 8.064663 2.305075 7.760395 7.389481 18 C 5.268294 7.374970 1.379602 6.862491 6.574200 19 C 8.195926 10.345212 6.482758 1.159721 9.063104 20 C 5.631872 7.860016 2.463301 5.387843 6.859879 21 C 6.515487 8.768357 3.726289 4.831169 7.705629 22 C 7.223471 9.478655 4.871052 3.508523 8.306539 23 C 7.149682 9.361706 5.079938 2.595355 8.136913 24 C 6.351291 8.513280 4.247551 3.509866 7.335834 25 C 5.541439 7.723377 2.868386 4.832664 6.656923 26 C 4.001417 4.279271 4.422368 11.313606 4.597185 27 C 4.343769 4.330980 5.190342 11.489900 4.673221 28 C 5.407659 4.864518 6.541478 12.805161 5.488092 29 C 6.101297 5.328113 7.210780 13.888590 6.167887 30 C 5.863496 5.282267 6.683045 13.752333 6.110244 31 C 4.881954 4.777081 5.351969 12.529906 5.373958 32 H 2.099048 2.151112 6.380573 9.615965 1.080750 33 H 3.231792 2.148228 6.121225 12.213064 3.147344 34 H 3.252174 4.995493 1.934772 8.132778 4.370282 35 H 5.106055 6.105088 3.316690 10.931871 6.142788 36 H 6.942069 8.962488 3.347689 7.717863 8.249509 37 H 6.879667 9.088952 4.065508 5.634823 8.096054 38 H 8.041476 10.281122 5.828103 3.490211 9.094657 39 H 6.614236 8.660559 4.887819 3.492649 7.475528 40 H 5.155001 7.220397 2.524852 5.646466 6.240634 41 H 4.134166 4.402952 4.941122 10.689964 4.475296 42 H 7.037892 6.035678 8.285591 14.891490 6.976660 43 H 6.662097 5.962727 7.441174 14.661000 6.884662 44 H 3.260864 3.971259 4.038613 10.877770 4.124569 45 H 2.517336 4.194791 2.735373 9.115623 3.752065 46 H 5.641581 6.902114 3.003000 9.652774 6.636844 47 H 6.653958 7.874208 3.486386 10.574999 7.729590 48 H 6.076748 6.861505 4.185437 11.332839 6.940282 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343320 1.553586 0.000000 14 C 4.761063 2.549751 1.563954 0.000000 15 C 5.837617 3.921412 2.559945 1.535497 0.000000 16 C 5.441429 2.967574 2.521359 1.506410 2.487575 17 C 7.218511 4.773861 4.810719 3.917151 4.684649 18 C 6.663157 4.354260 4.257297 3.669183 4.360298 19 C 10.320598 8.892734 8.892064 8.910694 9.277862 20 C 7.364747 5.317813 5.262689 4.931837 5.495660 21 C 8.333779 6.337647 6.493232 6.137940 6.787658 22 C 9.203488 7.409619 7.555672 7.334521 7.902954 23 C 9.205801 7.603743 7.590167 7.529055 7.943131 24 C 8.337611 6.779676 6.571982 6.589837 6.879528 25 C 7.374218 5.594046 5.324031 5.230308 5.568476 26 C 3.217938 2.512225 1.526221 2.538045 3.004124 27 C 3.598885 3.566864 2.532851 3.629331 3.682931 28 C 4.232844 4.701718 3.806330 4.779293 4.686423 29 C 4.541032 5.063386 4.350673 5.133840 5.128029 30 C 4.239535 4.382930 3.849010 4.427738 4.661055 31 C 3.582724 3.107831 2.563049 3.125051 3.626671 32 H 3.131149 4.459891 5.201370 6.633849 7.613417 33 H 1.080503 2.856354 3.533869 4.814182 5.835971 34 H 4.357545 2.650534 1.924608 2.493807 3.082588 35 H 4.878134 2.751531 2.166670 1.092228 2.154833 36 H 8.142974 5.731969 5.869753 4.953875 5.684597 37 H 8.572923 6.486237 6.781745 6.303530 7.067622 38 H 10.031706 8.262075 8.512153 8.264147 8.883642 39 H 8.590126 7.243207 6.917017 7.065323 7.216726 40 H 6.840613 5.127965 4.620618 4.608436 4.789492 41 H 3.899654 3.805989 2.724603 3.871230 3.833531 42 H 5.364638 6.107890 5.433513 6.185646 6.096199 43 H 4.897732 5.066027 4.698248 5.102184 5.374278 44 H 2.737967 1.090480 2.190019 2.810296 4.228791 45 H 3.309940 1.090374 2.180578 2.760255 4.196911 46 H 6.016419 4.218719 2.780145 2.168989 1.091969 47 H 6.795660 4.716253 3.511055 2.172042 1.092416 48 H 5.800360 4.242750 2.824386 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735409 6.614062 5.702774 0.000000 20 C 3.596513 2.537575 1.474736 4.228123 0.000000 21 C 4.717052 3.035005 2.503598 3.719812 1.400103 22 C 5.972994 4.411785 3.775535 2.453636 2.420829 23 C 6.316697 5.203016 4.267148 1.435634 2.792489 24 C 5.538193 4.939118 3.764696 2.454221 2.420797 25 C 4.155489 3.756473 2.486750 3.720702 1.399683 26 C 3.866610 6.243176 5.749879 10.263735 6.751851 27 C 4.882790 7.242289 6.557769 10.505692 7.368167 28 C 6.138539 8.535950 7.911789 11.842160 8.749805 29 C 6.585625 8.990984 8.552687 12.886088 9.541933 30 C 5.873677 8.212559 7.955524 12.698477 9.081169 31 C 4.527064 6.846623 6.598052 11.454782 7.748058 32 H 6.802816 8.005347 7.101920 8.873215 7.178195 33 H 5.698868 7.611643 7.191981 11.227975 8.045584 34 H 2.460206 4.202811 3.182939 7.075785 3.778215 35 H 2.119956 4.266537 4.328864 9.791098 5.699075 36 H 3.490067 1.079748 2.208443 6.611023 2.939617 37 H 4.822922 2.753720 2.729042 4.585020 2.160864 38 H 6.859964 5.077693 4.648960 2.674671 3.403797 39 H 6.179717 5.875574 4.633401 2.675693 3.403840 40 H 3.777654 4.022563 2.686045 4.594348 2.150580 41 H 4.905041 7.145914 6.287219 9.748839 6.910665 42 H 7.650941 10.058860 9.630634 13.905074 10.613972 43 H 6.516820 8.770535 8.654108 13.589171 9.854768 44 H 3.358754 5.097499 4.952785 9.790370 6.060769 45 H 2.576701 3.927779 3.506634 8.031636 4.421957 46 H 2.771949 4.807615 4.203914 8.591804 5.104239 47 H 2.697763 4.501687 4.416739 9.467359 5.611224 48 H 3.440290 5.716858 5.413116 10.250981 6.539236 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788636 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407824 1.386157 0.000000 26 C 8.007731 9.045055 9.002085 7.908980 6.706100 27 C 8.682597 9.585827 9.343949 8.138473 7.062339 28 C 10.065810 10.969296 10.704906 9.479436 8.427530 29 C 10.820287 11.823442 11.686073 10.516200 9.382859 30 C 10.294249 11.397787 11.422895 10.347115 9.124382 31 C 8.937395 10.065222 10.150215 9.124866 7.869886 32 H 7.934062 8.366424 8.091752 7.344609 6.857657 33 H 9.044115 10.000949 10.060953 9.174089 8.127636 34 H 5.096718 5.982587 5.822339 4.712979 3.531791 35 H 6.793290 8.061560 8.386364 7.535074 6.162638 36 H 2.942407 4.261604 5.272023 5.280612 4.280610 37 H 1.084462 2.133573 3.385827 3.872853 3.401540 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147769 40 H 3.395202 3.872405 3.391063 2.142751 1.083570 41 H 8.243846 9.032170 8.658320 7.400114 6.425772 42 H 11.898379 12.890440 12.725175 11.535721 10.424230 43 H 11.020687 12.176387 12.284980 11.255667 10.000237 44 H 6.998094 8.150587 8.471366 7.718929 6.494561 45 H 5.340388 6.428731 6.725357 6.024586 4.850982 46 H 6.463017 7.449941 7.320317 6.160263 4.928897 47 H 6.816729 7.973828 8.116451 7.143498 5.827417 48 H 7.844767 8.946901 8.939114 7.825560 6.543411 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428751 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394832 2.379001 2.720769 2.393899 1.384247 32 H 5.569005 5.504468 6.286912 7.056154 7.107656 33 H 3.042101 3.525303 3.900279 3.889604 3.446296 34 H 3.197065 3.608709 4.993199 5.876814 5.635319 35 H 2.757489 4.039221 4.997813 5.054426 4.098311 36 H 7.296716 8.317398 9.605970 10.030511 9.207535 37 H 8.305229 9.120684 10.489332 11.129280 10.478946 38 H 10.016305 10.601828 11.986105 12.810045 12.338671 39 H 8.136861 8.182114 9.470305 10.600006 10.572431 40 H 5.901615 6.143148 7.486755 8.491144 8.323722 41 H 2.145776 1.081632 2.146208 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409950 3.868945 3.377690 2.162440 1.083413 44 H 2.749631 3.988856 4.923834 4.982588 4.054672 45 H 3.461235 4.469557 5.690293 6.120793 5.429624 46 H 3.332311 3.678656 4.771965 5.477865 5.250115 47 H 4.010970 4.743619 5.668204 5.992044 5.428099 48 H 2.669211 3.205913 3.957824 4.273113 3.878589 31 32 33 34 35 31 C 0.000000 32 H 6.412113 0.000000 33 H 2.986753 4.162025 0.000000 34 H 4.435333 5.005944 4.923291 0.000000 35 H 2.822680 7.125951 4.725415 3.495775 0.000000 36 H 7.844043 8.817891 8.541724 5.242705 5.211691 37 H 9.100150 8.391447 9.217685 5.627003 6.805716 38 H 10.991584 9.111983 10.833810 7.003222 8.928575 39 H 9.426392 7.393611 9.452194 4.998806 8.072906 40 H 7.127060 6.506826 7.553185 2.756909 5.623717 41 H 3.366901 5.161804 4.103443 3.168202 4.521878 42 H 3.386795 7.816395 4.651713 6.930082 6.061903 43 H 2.135448 7.901007 3.968638 6.556968 4.570892 44 H 2.818303 5.160008 2.703237 3.631389 2.566303 45 H 4.112556 4.600469 3.799746 2.536933 3.068881 46 H 4.259895 7.383617 6.171639 2.653758 3.061276 47 H 4.434641 8.582880 6.759361 3.896680 2.513794 48 H 3.079045 7.835382 5.638524 3.748019 2.474121 36 37 38 39 40 36 H 0.000000 37 H 2.336605 0.000000 38 H 4.727044 2.458059 0.000000 39 H 6.291074 4.956791 4.302383 0.000000 40 H 4.746654 4.297491 4.956272 2.472722 0.000000 41 H 8.221646 8.793500 10.070474 7.341222 5.461864 42 H 11.094480 12.212368 13.881510 11.578871 9.512862 43 H 9.716337 11.121558 13.085426 11.533489 9.241240 44 H 5.987797 7.000910 8.947007 8.243647 6.076244 45 H 4.833510 5.444989 7.240930 6.599621 4.559994 46 H 5.818579 6.900624 8.477162 6.381453 4.041120 47 H 5.393736 7.007618 8.908084 7.554436 5.156244 48 H 6.714697 8.126294 9.937619 8.086871 5.700799 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950553 2.519187 0.000000 44 H 4.471391 5.979410 4.534682 0.000000 45 H 4.538831 7.175897 6.085583 1.772361 0.000000 46 H 3.518034 6.438094 6.084771 4.762073 4.408656 47 H 4.912242 6.911911 6.008887 4.910534 4.851421 48 H 3.563468 5.174685 4.577238 4.425579 4.754903 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321117 0.0729815 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5290774871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4866233977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000009 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1365 733. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000048 0.000001473 0.000001100 2 9 0.000000219 0.000001811 0.000001047 3 9 -0.000001253 -0.000000092 -0.000000412 4 8 -0.000000372 -0.000000264 -0.000000002 5 7 0.000001162 -0.000000493 0.000000360 6 7 0.000001358 -0.000001112 -0.000000178 7 7 0.000001772 -0.000000910 0.000000154 8 7 0.000000014 0.000000624 -0.000000267 9 7 0.000000025 -0.000003329 -0.000001820 10 6 0.000001762 -0.000001388 -0.000000339 11 6 0.000001624 -0.000000541 0.000000037 12 6 0.000001043 0.000000442 0.000000523 13 6 -0.000000147 0.000000236 0.000000507 14 6 -0.000000489 0.000001056 0.000000564 15 6 -0.000001492 0.000001116 0.000000273 16 6 0.000000094 0.000000491 0.000000490 17 6 -0.000000002 0.000000866 0.000000802 18 6 -0.000000269 0.000000262 -0.000000053 19 6 -0.000000702 -0.000001810 -0.000001678 20 6 -0.000000183 -0.000000586 -0.000000404 21 6 0.000000396 -0.000000578 0.000000079 22 6 0.000000322 -0.000001362 -0.000000597 23 6 0.000000051 -0.000001940 -0.000001165 24 6 -0.000000569 -0.000001585 -0.000001110 25 6 -0.000000384 -0.000001049 -0.000000788 26 6 0.000000192 0.000000691 0.000000190 27 6 -0.000000622 0.000000232 -0.000000136 28 6 -0.000000807 0.000000378 -0.000000142 29 6 -0.000000483 0.000000924 0.000000452 30 6 -0.000000293 0.000001390 0.000000690 31 6 -0.000000139 0.000001418 0.000000612 32 1 0.000001842 -0.000002060 -0.000000540 33 1 0.000001495 0.000000114 0.000000583 34 1 -0.000000450 -0.000000145 -0.000000511 35 1 -0.000000140 0.000001556 0.000000894 36 1 0.000000258 0.000001002 0.000000787 37 1 0.000000639 -0.000000179 0.000000125 38 1 0.000000587 -0.000001328 -0.000000656 39 1 -0.000000924 -0.000002020 -0.000001577 40 1 -0.000000840 -0.000000855 -0.000000937 41 1 -0.000000895 -0.000000249 -0.000000476 42 1 -0.000000683 0.000001050 0.000000359 43 1 0.000000006 0.000001876 0.000001140 44 1 0.000001103 0.000000735 0.000000915 45 1 0.000000931 0.000000077 0.000000400 46 1 -0.000001654 0.000000857 -0.000000075 47 1 -0.000001582 0.000001748 0.000000476 48 1 -0.000001571 0.000001450 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003329 RMS 0.000000963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000527 RMS 0.000000140 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 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 DE= -5.87D-11 DEPred=-3.87D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00098 0.00290 0.00373 0.00673 0.00771 Eigenvalues --- 0.00912 0.01135 0.01156 0.01230 0.01570 Eigenvalues --- 0.01687 0.01804 0.01858 0.01928 0.02058 Eigenvalues --- 0.02084 0.02108 0.02161 0.02185 0.02190 Eigenvalues --- 0.02217 0.02223 0.02238 0.02276 0.02326 Eigenvalues --- 0.02390 0.02487 0.02540 0.02711 0.02845 Eigenvalues --- 0.03009 0.03501 0.03852 0.04384 0.04687 Eigenvalues --- 0.04906 0.05205 0.05501 0.05527 0.05607 Eigenvalues --- 0.05844 0.06429 0.06572 0.06888 0.07073 Eigenvalues --- 0.07788 0.08664 0.09386 0.09933 0.11399 Eigenvalues --- 0.12187 0.12793 0.14195 0.14506 0.14569 Eigenvalues --- 0.15144 0.15366 0.15751 0.15844 0.15912 Eigenvalues --- 0.15963 0.15986 0.16028 0.16182 0.16495 Eigenvalues --- 0.17800 0.18446 0.19090 0.19710 0.20962 Eigenvalues --- 0.21618 0.22060 0.22265 0.22523 0.22973 Eigenvalues --- 0.23088 0.23609 0.23960 0.24337 0.24699 Eigenvalues --- 0.24964 0.25342 0.26150 0.26540 0.28181 Eigenvalues --- 0.28794 0.29438 0.29647 0.30245 0.31411 Eigenvalues --- 0.32756 0.33275 0.33972 0.34411 0.34549 Eigenvalues --- 0.34876 0.34916 0.35047 0.35319 0.35412 Eigenvalues --- 0.35495 0.35546 0.35568 0.35605 0.35703 Eigenvalues --- 0.35739 0.36037 0.36324 0.36623 0.37119 Eigenvalues --- 0.37965 0.39020 0.39821 0.40651 0.42287 Eigenvalues --- 0.42493 0.43384 0.43806 0.44876 0.45614 Eigenvalues --- 0.45737 0.46518 0.46696 0.47438 0.47901 Eigenvalues --- 0.48536 0.49343 0.49535 0.50732 0.52046 Eigenvalues --- 0.52345 0.53418 0.54241 0.55961 0.60031 Eigenvalues --- 0.62967 0.70324 1.28104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 95 94 93 92 91 RFO step: Lambda=-1.13479049D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08242 0.07952 0.21194 0.01360 0.61253 Iteration 1 RMS(Cart)= 0.00001181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.001219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992418 7.926279 6.674488 2 9 0 -2.012820 10.810200 2.836182 3 9 0 2.405690 9.478104 -0.005473 4 8 0 1.073164 8.394357 4.464428 5 7 0 1.118373 11.165212 5.087061 6 7 0 2.145379 10.901997 5.926410 7 7 0 2.710380 12.537582 4.470286 8 7 0 -0.510281 7.358252 6.485314 9 7 0 3.788285 4.284544 11.982182 10 6 0 3.071107 11.749477 5.517605 11 6 0 1.475765 12.135531 4.227538 12 6 0 -0.105459 10.395140 5.143029 13 6 0 -0.065145 9.168719 4.190194 14 6 0 -1.364588 8.317170 4.369818 15 6 0 -1.370790 7.101472 3.431847 16 6 0 -1.497895 7.857761 5.798260 17 6 0 -2.208670 7.236075 8.038996 18 6 0 -0.890101 7.008178 7.764566 19 6 0 2.997590 4.747224 11.271068 20 6 0 0.110566 6.431324 8.681491 21 6 0 -0.107797 6.401575 10.064141 22 6 0 0.833110 5.847185 10.916916 23 6 0 2.017932 5.319312 10.391279 24 6 0 2.251949 5.351859 9.012385 25 6 0 1.301707 5.905060 8.168323 26 6 0 0.058990 9.653602 2.748376 27 6 0 1.184429 9.329541 1.992914 28 6 0 1.307930 9.805457 0.697717 29 6 0 0.345573 10.605359 0.104149 30 6 0 -0.782867 10.935013 0.846544 31 6 0 -0.904608 10.458183 2.140358 32 1 0 4.038771 11.805478 5.995633 33 1 0 0.813993 12.512980 3.461328 34 1 0 0.913100 7.954415 5.318298 35 1 0 -2.220333 8.953361 4.133336 36 1 0 -2.756998 7.022394 8.944276 37 1 0 -1.011007 6.829465 10.485068 38 1 0 0.658675 5.829547 11.986529 39 1 0 3.171156 4.943524 8.608230 40 1 0 1.476967 5.926910 7.099243 41 1 0 1.959539 8.711329 2.425285 42 1 0 0.477180 10.960371 -0.910685 43 1 0 -1.567709 11.557579 0.433967 44 1 0 -0.945220 11.045643 4.896458 45 1 0 -0.213826 10.059734 6.174859 46 1 0 -0.489600 6.482508 3.612907 47 1 0 -2.265636 6.497493 3.598682 48 1 0 -1.362895 7.423534 2.388154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899919 0.000000 3 F 8.727520 5.419660 0.000000 4 O 4.651066 4.243910 4.788543 0.000000 5 N 5.468931 3.872577 5.517012 2.840308 0.000000 6 N 5.984269 5.181559 6.105937 3.094398 1.352232 7 N 7.657971 5.287983 5.430070 4.454977 2.190502 8 N 2.553320 5.243065 7.424754 2.768536 4.370420 9 N 9.349426 12.644616 13.137294 8.987718 10.100234 10 C 7.260961 5.823966 6.008852 4.044476 2.083244 11 C 6.608329 3.982787 5.083803 3.770223 1.344629 12 C 4.095750 3.021894 5.801198 2.419253 1.447034 13 C 4.035381 2.884657 4.878972 1.403776 2.488186 14 C 2.848531 2.997906 5.891174 2.440808 3.845891 15 C 3.718159 3.810732 5.632526 2.951387 5.044764 16 C 1.733802 4.213781 7.179610 2.945741 4.276668 17 C 1.718290 6.315220 9.541095 4.988946 5.934750 18 C 2.539865 6.324938 8.794105 4.082501 5.337035 19 C 8.192382 11.533048 12.243036 7.958351 9.108456 20 C 3.986410 7.605982 9.487560 4.750128 6.028707 21 C 4.704838 8.678046 10.824960 6.059921 6.997647 22 C 6.079103 9.900964 11.617020 6.941204 7.896202 23 C 6.761243 10.172330 11.204390 6.743594 7.944714 24 C 6.292597 9.280475 9.918230 5.597342 7.105508 25 C 4.975578 7.967321 8.988679 4.468520 6.098933 26 C 5.263943 2.374411 3.622359 2.357769 2.979380 27 C 6.429022 3.622961 2.346721 2.644868 3.598305 28 C 7.599085 4.075526 1.344141 4.029196 4.599043 29 C 7.841493 3.614966 2.350916 4.942666 5.073466 30 C 6.920949 2.342439 3.607688 4.794671 4.652922 31 C 5.597127 1.355072 4.064877 3.684055 3.643542 32 H 8.058947 6.898873 6.640549 4.772332 3.124767 33 H 6.771335 3.358740 4.874698 4.246931 2.133572 34 H 4.134381 4.783034 5.735154 0.973788 3.225651 35 H 2.847537 2.274538 6.229381 3.356967 4.116896 36 H 2.454459 7.225655 10.619881 6.051567 6.859997 37 H 4.432776 8.680745 11.346389 6.560546 7.243718 38 H 6.778240 10.755122 12.655913 7.958144 8.734032 39 H 7.115183 9.726666 9.764437 5.786270 7.437874 40 H 4.914600 7.361985 7.996906 3.632301 5.622925 41 H 6.572207 4.511510 2.587582 2.245937 3.716739 42 H 8.875735 4.501295 2.595319 5.985938 6.035399 43 H 7.359364 2.554865 4.506132 5.764095 5.387046 44 H 4.133139 2.332369 6.141230 3.360035 2.075822 45 H 3.538620 3.866050 6.737704 2.712083 2.044539 46 H 4.209733 4.653216 5.518059 2.611989 5.165890 47 H 3.468462 4.386885 6.610239 3.936394 5.954359 48 H 4.613107 3.477447 4.914564 3.344816 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463523 6.423275 0.000000 9 N 9.119331 11.211739 7.625019 0.000000 10 C 1.319968 1.359453 5.748535 9.901026 0.000000 11 C 2.203669 1.320927 5.644849 11.274762 2.087685 12 C 2.436568 3.601610 3.344892 9.963666 3.473486 13 C 3.302290 4.373926 2.956943 9.970916 4.272986 14 C 4.628627 5.867481 2.474811 10.038041 5.724818 15 C 5.747198 6.876452 3.182777 10.375903 6.759052 16 C 4.749447 6.432248 1.302664 8.885520 6.008327 17 C 6.071223 8.064659 2.305077 7.760395 7.389469 18 C 5.268281 7.374962 1.379602 6.862489 6.574186 19 C 8.195905 10.345183 6.482752 1.159722 9.063072 20 C 5.631861 7.860005 2.463299 5.387842 6.859864 21 C 6.515476 8.768348 3.726289 4.831165 7.705613 22 C 7.223456 9.478639 4.871049 3.508517 8.306517 23 C 7.149662 9.361681 5.079931 2.595355 8.136885 24 C 6.351270 8.513250 4.247542 3.509870 7.335803 25 C 5.541420 7.723353 2.868377 4.832667 6.656898 26 C 4.001426 4.279274 4.422375 11.313602 4.597192 27 C 4.343782 4.330985 5.190345 11.489889 4.673232 28 C 5.407675 4.864529 6.541481 12.805147 5.488107 29 C 6.101313 5.328128 7.210787 13.888579 6.167904 30 C 5.863511 5.282282 6.683057 13.752331 6.110260 31 C 4.881966 4.777092 5.351982 12.529907 5.373970 32 H 2.099047 2.151112 6.380555 9.615922 1.080750 33 H 3.231793 2.148229 6.121226 12.213047 3.147344 34 H 3.252162 4.995474 1.934774 8.132773 4.370265 35 H 5.106050 6.105089 3.316693 10.931868 6.142785 36 H 6.942056 8.962484 3.347691 7.717864 8.249497 37 H 6.879655 9.088945 4.065510 5.634818 8.096040 38 H 8.041460 10.281106 5.828101 3.490202 9.094634 39 H 6.614211 8.660521 4.887808 3.492657 7.475491 40 H 5.154979 7.220368 2.524838 5.646472 6.240605 41 H 4.134179 4.402953 4.941120 10.689949 4.475306 42 H 7.037909 6.035696 8.285598 14.891477 6.976680 43 H 6.662112 5.962744 7.441189 14.661002 6.884679 44 H 3.260864 3.971261 4.038624 10.877776 4.124571 45 H 2.517337 4.194792 2.735374 9.115630 3.752066 46 H 5.641569 6.902093 3.003011 9.652777 6.636826 47 H 6.653949 7.874205 3.486376 10.574979 7.729581 48 H 6.076755 6.861511 4.185443 11.332841 6.940290 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 C 3.343317 1.553586 0.000000 14 C 4.761063 2.549749 1.563954 0.000000 15 C 5.837614 3.921410 2.559943 1.535496 0.000000 16 C 5.441427 2.967574 2.521361 1.506411 2.487577 17 C 7.218513 4.773868 4.810726 3.917155 4.684653 18 C 6.663155 4.354266 4.257303 3.669185 4.360300 19 C 10.320579 8.892735 8.892060 8.910688 9.277856 20 C 7.364743 5.317821 5.262695 4.931838 5.495660 21 C 8.333778 6.337658 6.493239 6.137943 6.787660 22 C 9.203482 7.409627 7.555676 7.334521 7.902953 23 C 9.205786 7.603746 7.590165 7.529050 7.943124 24 C 8.337591 6.779673 6.571976 6.589829 6.879519 25 C 7.374201 5.594045 5.324027 5.230301 5.568468 26 C 3.217940 2.512227 1.526224 2.538050 3.004125 27 C 3.598889 3.566867 2.532852 3.629332 3.682928 28 C 4.232853 4.701722 3.806332 4.779296 4.686421 29 C 4.541045 5.063391 4.350677 5.133848 5.128031 30 C 4.239549 4.382936 3.849015 4.427749 4.661060 31 C 3.582735 3.107837 2.563054 3.125062 3.626676 32 H 3.131149 4.459891 5.201368 6.633841 7.613410 33 H 1.080503 2.856353 3.533866 4.814186 5.835971 34 H 4.357531 2.650532 1.924608 2.493806 3.082590 35 H 4.878137 2.751527 2.166668 1.092228 2.154832 36 H 8.142977 5.731977 5.869760 4.953879 5.684602 37 H 8.572925 6.486250 6.781755 6.303536 7.067627 38 H 10.031700 8.262084 8.512157 8.264149 8.883642 39 H 8.590098 7.243200 6.917005 7.065310 7.216714 40 H 6.840590 5.127956 4.620607 4.608421 4.789479 41 H 3.899654 3.805991 2.724601 3.871226 3.833523 42 H 5.364653 6.107897 5.433516 6.185655 6.096202 43 H 4.897748 5.066034 4.698254 5.102198 5.374286 44 H 2.737969 1.090481 2.190019 2.810300 4.228792 45 H 3.309941 1.090373 2.180575 2.760246 4.196903 46 H 6.016402 4.218712 2.780135 2.168987 1.091969 47 H 6.795661 4.716251 3.511053 2.172041 1.092416 48 H 5.800365 4.242750 2.824389 2.173840 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431582 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735403 6.614062 5.702772 0.000000 20 C 3.596511 2.537574 1.474736 4.228121 0.000000 21 C 4.717053 3.035008 2.503599 3.719809 1.400103 22 C 5.972993 4.411788 3.775535 2.453632 2.420829 23 C 6.316691 5.203016 4.267146 1.435634 2.792488 24 C 5.538183 4.939117 3.764694 2.454224 2.420796 25 C 4.155479 3.756471 2.486746 3.720703 1.399682 26 C 3.866617 6.243186 5.749887 10.263731 6.751858 27 C 4.882792 7.242294 6.557772 10.505680 7.368168 28 C 6.138543 8.535957 7.911793 11.842145 8.749805 29 C 6.585634 8.990997 8.552695 12.886078 9.541939 30 C 5.873690 8.212577 7.955537 12.698476 9.081181 31 C 4.527078 6.846641 6.598066 11.454784 7.748071 32 H 6.802800 8.005329 7.101900 8.873174 7.178172 33 H 5.698871 7.611652 7.191984 11.227960 8.045586 34 H 2.460204 4.202815 3.182943 7.075779 3.778218 35 H 2.119959 4.266543 4.328867 9.791094 5.699077 36 H 3.490071 1.079748 2.208444 6.611025 2.939617 37 H 4.822926 2.753724 2.729045 4.585016 2.160864 38 H 6.859965 5.077697 4.648962 2.674664 3.403797 39 H 6.179705 5.875572 4.633397 2.675698 3.403840 40 H 3.777638 4.022557 2.686039 4.594352 2.150579 41 H 4.905037 7.145914 6.287217 9.748823 6.910661 42 H 7.650951 10.058874 9.630642 13.905062 10.613977 43 H 6.516837 8.770558 8.654125 13.589173 9.854783 44 H 3.358762 5.097515 4.952798 9.790377 6.060784 45 H 2.576692 3.927780 3.506638 8.031644 4.421967 46 H 2.771957 4.807632 4.203927 8.591805 5.104249 47 H 2.697758 4.501681 4.416728 9.467338 5.611209 48 H 3.440291 5.716860 5.413120 10.250981 6.539240 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413992 2.788852 2.407823 1.386157 0.000000 26 C 8.007741 9.045060 9.002082 7.908973 6.706096 27 C 8.682600 9.585825 9.343939 8.138459 7.062329 28 C 10.065813 10.969293 10.704893 9.479420 8.427519 29 C 10.820295 11.823444 11.686065 10.516187 9.382851 30 C 10.294264 11.397797 11.422896 10.347109 9.124381 31 C 8.937411 10.065234 10.150219 9.124865 7.869887 32 H 7.934037 8.366393 8.091714 7.344570 6.857626 33 H 9.044120 10.000948 10.060941 9.174072 8.127623 34 H 5.096721 5.982586 5.822333 4.712971 3.531786 35 H 6.793296 8.061563 8.386361 7.535067 6.162631 36 H 2.942411 4.261608 5.272026 5.280614 4.280610 37 H 1.084462 2.133574 3.385828 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391064 2.142753 1.083570 41 H 8.243844 9.032162 8.658305 7.400096 6.425758 42 H 11.898387 12.890442 12.725166 11.535706 10.424221 43 H 11.020706 12.176401 12.284985 11.255665 10.000238 44 H 6.998113 8.150603 8.471374 7.718932 6.494564 45 H 5.340401 6.428744 6.725365 6.024590 4.850985 46 H 6.463028 7.449949 7.320318 6.160261 4.928898 47 H 6.816717 7.973812 8.116430 7.143475 5.827395 48 H 7.844772 8.946904 8.939113 7.825558 6.543410 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385026 0.000000 30 C 2.442889 2.786029 2.381067 1.390395 0.000000 31 C 1.394833 2.379002 2.720770 2.393901 1.384248 32 H 5.569013 5.504479 6.286930 7.056173 7.107673 33 H 3.042100 3.525301 3.900282 3.889612 3.446308 34 H 3.197067 3.608707 4.993196 5.876814 5.635322 35 H 2.757493 4.039223 4.997818 5.054436 4.098324 36 H 7.296727 8.317404 9.605978 10.030525 9.207554 37 H 8.305242 9.120691 10.489339 11.129293 10.478966 38 H 10.016311 10.601826 11.986103 12.810049 12.338683 39 H 8.136848 8.182093 9.470281 10.599986 10.572418 40 H 5.901605 6.143133 7.486737 8.491130 8.323713 41 H 2.145775 1.081631 2.146206 3.402927 3.867555 42 H 3.907845 3.404511 2.147308 1.083163 2.162455 43 H 3.409951 3.868944 3.377690 2.162440 1.083413 44 H 2.749632 3.988857 4.923837 4.982592 4.054677 45 H 3.461236 4.469560 5.690297 6.120797 5.429628 46 H 3.332297 3.678634 4.771943 5.477846 5.250103 47 H 4.010976 4.743620 5.668209 5.992056 5.428117 48 H 2.669217 3.205922 3.957833 4.273120 3.878593 31 32 33 34 35 31 C 0.000000 32 H 6.412125 0.000000 33 H 2.986761 4.162025 0.000000 34 H 4.435338 5.005925 4.923278 0.000000 35 H 2.822691 7.125946 4.725422 3.495773 0.000000 36 H 7.844062 8.817872 8.541734 5.242709 5.211697 37 H 9.100170 8.391423 9.217694 5.627007 6.805726 38 H 10.991597 9.111950 10.833810 7.003221 8.928580 39 H 9.426383 7.393567 9.452168 4.998794 8.072895 40 H 7.127053 6.506793 7.553163 2.756899 5.623704 41 H 3.366901 5.161816 4.103438 3.168198 4.521874 42 H 3.386797 7.816416 4.651724 6.930081 6.061915 43 H 2.135449 7.901025 3.968653 6.556972 4.570908 44 H 2.818306 5.160009 2.703239 3.631389 2.566304 45 H 4.112559 4.600470 3.799747 2.536932 3.068868 46 H 4.259886 7.383598 6.171622 2.653758 3.061274 47 H 4.434656 8.582868 6.759368 3.896673 2.513800 48 H 3.079046 7.835389 5.638528 3.748030 2.474112 36 37 38 39 40 36 H 0.000000 37 H 2.336610 0.000000 38 H 4.727051 2.458060 0.000000 39 H 6.291076 4.956791 4.302382 0.000000 40 H 4.746651 4.297491 4.956273 2.472724 0.000000 41 H 8.221646 8.793501 10.070466 7.341198 5.461845 42 H 11.094495 12.212382 13.881513 11.578847 9.512847 43 H 9.716361 11.121583 13.085443 11.533479 9.241233 44 H 5.987813 7.000931 8.947024 8.243643 6.076239 45 H 4.833512 5.445001 7.240942 6.599622 4.559989 46 H 5.818596 6.900640 8.477171 6.381446 4.041115 47 H 5.393731 7.007611 8.908071 7.554410 5.156217 48 H 6.714698 8.126300 9.937622 8.086867 5.700795 41 42 43 44 45 41 H 0.000000 42 H 4.287689 0.000000 43 H 4.950551 2.519189 0.000000 44 H 4.471391 5.979415 4.534688 0.000000 45 H 4.538834 7.175902 6.085588 1.772360 0.000000 46 H 3.518007 6.438075 6.084762 4.762068 4.408650 47 H 4.912233 6.911925 6.008909 4.910539 4.851409 48 H 3.563476 5.174691 4.577240 4.425575 4.754897 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321112 0.0729816 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5284551214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4860010538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000003 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3672 3671. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1637 135. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 3 cycles NFock= 3 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 0.000000235 0.000001673 0.000000658 2 9 0.000000528 0.000001700 0.000001196 3 9 -0.000001077 0.000000029 -0.000000502 4 8 -0.000000578 -0.000000275 -0.000000454 5 7 0.000001785 0.000000649 -0.000000094 6 7 0.000001239 -0.000001448 -0.000000274 7 7 0.000001492 -0.000000597 0.000000201 8 7 0.000000310 0.000000511 -0.000000125 9 7 -0.000000512 -0.000003100 -0.000002155 10 6 0.000001703 -0.000001666 -0.000000236 11 6 0.000001379 -0.000001015 0.000000080 12 6 0.000000544 0.000000349 0.000000434 13 6 0.000000172 0.000000788 -0.000000033 14 6 -0.000000254 0.000001411 0.000000597 15 6 -0.000001719 0.000001128 0.000000330 16 6 -0.000001634 0.000001113 0.000000008 17 6 0.000000209 0.000001116 -0.000000101 18 6 -0.000000103 -0.000000150 0.000000497 19 6 0.000000240 -0.000002195 -0.000001695 20 6 0.000000077 0.000000064 -0.000000137 21 6 0.000000317 -0.000000407 -0.000000370 22 6 0.000000335 -0.000000952 -0.000000985 23 6 -0.000000240 -0.000001942 -0.000000761 24 6 -0.000000547 -0.000001714 -0.000000926 25 6 -0.000000058 -0.000001504 -0.000000745 26 6 -0.000000788 0.000000532 0.000000874 27 6 -0.000000765 0.000000107 0.000000134 28 6 -0.000000945 0.000000254 -0.000000317 29 6 -0.000000891 0.000001225 0.000000306 30 6 0.000000055 0.000001195 0.000000969 31 6 0.000000506 0.000000891 0.000000730 32 1 0.000001933 -0.000001963 -0.000000595 33 1 0.000001645 0.000000041 0.000000762 34 1 -0.000000372 -0.000000367 -0.000000160 35 1 -0.000000355 0.000001462 0.000001250 36 1 0.000000332 0.000001017 0.000000576 37 1 0.000000591 -0.000000379 0.000000121 38 1 0.000000477 -0.000001462 -0.000000536 39 1 -0.000000844 -0.000002104 -0.000001598 40 1 -0.000000720 -0.000001021 -0.000000611 41 1 -0.000000514 -0.000000465 -0.000000237 42 1 -0.000000887 0.000001123 0.000000588 43 1 -0.000000037 0.000001883 0.000001129 44 1 0.000001305 0.000000692 0.000000865 45 1 0.000001023 0.000000143 0.000000797 46 1 -0.000001538 0.000000579 -0.000000070 47 1 -0.000001553 0.000001735 0.000000344 48 1 -0.000001502 0.000001318 0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003100 RMS 0.000000994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001318 RMS 0.000000255 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= -3.18D-11 DEPred=-2.00D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00247 0.00406 0.00447 0.00551 0.00867 Eigenvalues --- 0.01038 0.01068 0.01351 0.01528 0.01653 Eigenvalues --- 0.01748 0.01838 0.01899 0.01998 0.02071 Eigenvalues --- 0.02119 0.02171 0.02173 0.02193 0.02198 Eigenvalues --- 0.02225 0.02243 0.02261 0.02265 0.02373 Eigenvalues --- 0.02419 0.02550 0.02600 0.02679 0.02806 Eigenvalues --- 0.03257 0.03420 0.03950 0.04455 0.04987 Eigenvalues --- 0.05074 0.05151 0.05442 0.05559 0.05776 Eigenvalues --- 0.05880 0.06240 0.06336 0.07066 0.07232 Eigenvalues --- 0.08044 0.08512 0.08973 0.09493 0.11338 Eigenvalues --- 0.12332 0.13356 0.14145 0.14456 0.14803 Eigenvalues --- 0.15451 0.15691 0.15759 0.15876 0.15968 Eigenvalues --- 0.15986 0.16016 0.16055 0.16365 0.17268 Eigenvalues --- 0.18077 0.18456 0.19306 0.20321 0.20919 Eigenvalues --- 0.21954 0.22056 0.22308 0.22778 0.23070 Eigenvalues --- 0.23405 0.23646 0.24295 0.24592 0.24970 Eigenvalues --- 0.25140 0.25387 0.26347 0.27519 0.28159 Eigenvalues --- 0.29371 0.29547 0.30062 0.30225 0.31639 Eigenvalues --- 0.33128 0.33365 0.34091 0.34353 0.34515 Eigenvalues --- 0.34609 0.34945 0.35193 0.35324 0.35503 Eigenvalues --- 0.35539 0.35580 0.35610 0.35709 0.35739 Eigenvalues --- 0.36005 0.36068 0.36418 0.36763 0.37888 Eigenvalues --- 0.38282 0.38974 0.40509 0.40946 0.42603 Eigenvalues --- 0.42776 0.43932 0.44007 0.45528 0.45608 Eigenvalues --- 0.46094 0.46846 0.47373 0.47665 0.47992 Eigenvalues --- 0.49052 0.49396 0.50441 0.51161 0.52012 Eigenvalues --- 0.52523 0.53391 0.54159 0.55775 0.60111 Eigenvalues --- 0.63417 0.67790 1.27710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 96 95 94 93 92 RFO step: Lambda=-3.48544431D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12107 0.33463 0.21655 0.30527 0.02248 Iteration 1 RMS(Cart)= 0.00001005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13102 0.00000 0.00000 0.00000 -0.00001 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10910 D102 0.02650 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00152 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.469996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992420 7.926269 6.674480 2 9 0 -2.012818 10.810197 2.836191 3 9 0 2.405692 9.478119 -0.005471 4 8 0 1.073161 8.394346 4.464424 5 7 0 1.118378 11.165203 5.087062 6 7 0 2.145387 10.901983 5.926407 7 7 0 2.710379 12.537583 4.470296 8 7 0 -0.510281 7.358252 6.485305 9 7 0 3.788284 4.284550 11.982182 10 6 0 3.071111 11.749469 5.517607 11 6 0 1.475765 12.135529 4.227546 12 6 0 -0.105455 10.395132 5.143033 13 6 0 -0.065144 9.168713 4.190194 14 6 0 -1.364591 8.317168 4.369813 15 6 0 -1.370798 7.101471 3.431840 16 6 0 -1.497898 7.857756 5.798252 17 6 0 -2.208669 7.236069 8.038986 18 6 0 -0.890098 7.008176 7.764558 19 6 0 2.997590 4.747236 11.271072 20 6 0 0.110571 6.431329 8.681485 21 6 0 -0.107793 6.401593 10.064135 22 6 0 0.833112 5.847206 10.916915 23 6 0 2.017931 5.319324 10.391284 24 6 0 2.251949 5.351858 9.012389 25 6 0 1.301709 5.905055 8.168322 26 6 0 0.058992 9.653600 2.748379 27 6 0 1.184431 9.329544 1.992916 28 6 0 1.307929 9.805464 0.697720 29 6 0 0.345569 10.605365 0.104154 30 6 0 -0.782870 10.935014 0.846551 31 6 0 -0.904608 10.458181 2.140364 32 1 0 4.038775 11.805470 5.995633 33 1 0 0.813991 12.512982 3.461341 34 1 0 0.913095 7.954404 5.318294 35 1 0 -2.220335 8.953361 4.133335 36 1 0 -2.756996 7.022386 8.944267 37 1 0 -1.011003 6.829486 10.485058 38 1 0 0.658674 5.829574 11.986528 39 1 0 3.171154 4.943515 8.608238 40 1 0 1.476971 5.926893 7.099243 41 1 0 1.959544 8.711334 2.425286 42 1 0 0.477172 10.960379 -0.910679 43 1 0 -1.567715 11.557578 0.433977 44 1 0 -0.945215 11.045636 4.896465 45 1 0 -0.213819 10.059724 6.174863 46 1 0 -0.489615 6.482498 3.612906 47 1 0 -2.265651 6.497501 3.598667 48 1 0 -1.362892 7.423533 2.388147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899911 0.000000 3 F 8.727519 5.419659 0.000000 4 O 4.651063 4.243907 4.788545 0.000000 5 N 5.468935 3.872575 5.517003 2.840312 0.000000 6 N 5.984275 5.181556 6.105926 3.094400 1.352232 7 N 7.657974 5.287982 5.430069 4.454990 2.190501 8 N 2.553320 5.243051 7.424750 2.768527 4.370411 9 N 9.349426 12.644605 13.137297 8.987715 10.100222 10 C 7.260965 5.823964 6.008845 4.044484 2.083243 11 C 6.608330 3.982786 5.083800 3.770232 1.344628 12 C 4.095752 3.021892 5.801195 2.419254 1.447035 13 C 4.035379 2.884654 4.878972 1.403775 2.488186 14 C 2.848529 2.997897 5.891175 2.440808 3.845892 15 C 3.718153 3.810727 5.632534 2.951388 5.044767 16 C 1.733800 4.213770 7.179610 2.945738 4.276669 17 C 1.718290 6.315207 9.541090 4.988938 5.934745 18 C 2.539867 6.324925 8.794101 4.082492 5.337025 19 C 8.192382 11.533036 12.243040 7.958348 9.108443 20 C 3.986411 7.605967 9.487556 4.750118 6.028691 21 C 4.704835 8.678024 10.824952 6.059908 6.997624 22 C 6.079100 9.900945 11.617016 6.941195 7.896180 23 C 6.761243 10.172318 11.204394 6.743591 7.944701 24 C 6.292600 9.280470 9.918239 5.597344 7.105502 25 C 4.975582 7.967317 8.988685 4.468520 6.098929 26 C 5.263939 2.374410 3.622359 2.357768 2.979376 27 C 6.429020 3.622961 2.346722 2.644868 3.598298 28 C 7.599081 4.075526 1.344141 4.029197 4.599037 29 C 7.841486 3.614964 2.350916 4.942666 5.073462 30 C 6.920940 2.342438 3.607688 4.794669 4.652920 31 C 5.597119 1.355072 4.064876 3.684052 3.643540 32 H 8.058954 6.898872 6.640541 4.772341 3.124767 33 H 6.771334 3.358740 4.874699 4.246941 2.133571 34 H 4.134378 4.783028 5.735157 0.973789 3.225654 35 H 2.847534 2.274531 6.229383 3.356968 4.116898 36 H 2.454458 7.225643 10.619877 6.051559 6.859992 37 H 4.432770 8.680718 11.346377 6.560531 7.243692 38 H 6.778235 10.755099 12.655908 7.958135 8.734008 39 H 7.115187 9.726668 9.764454 5.786278 7.437875 40 H 4.914609 7.361990 7.996918 3.632308 5.622932 41 H 6.572208 4.511511 2.587583 2.245938 3.716730 42 H 8.875727 4.501293 2.595320 5.985938 6.035395 43 H 7.359352 2.554863 4.506132 5.764092 5.387044 44 H 4.133139 2.332368 6.141227 3.360035 2.075822 45 H 3.538626 3.866050 6.737702 2.712084 2.044540 46 H 4.209720 4.653216 5.518079 2.611994 5.165898 47 H 3.468457 4.386872 6.610245 3.936397 5.954361 48 H 4.613107 3.477448 4.914566 3.344811 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463516 6.423270 0.000000 9 N 9.119318 11.211730 7.625022 0.000000 10 C 1.319968 1.359453 5.748530 9.901015 0.000000 11 C 2.203669 1.320927 5.644841 11.274751 2.087685 12 C 2.436568 3.601610 3.344880 9.963653 3.473486 13 C 3.302289 4.373931 2.956934 9.970910 4.272988 14 C 4.628628 5.867485 2.474809 10.038043 5.724821 15 C 5.747200 6.876461 3.182778 10.375911 6.759058 16 C 4.749450 6.432251 1.302665 8.885523 6.008331 17 C 6.071221 8.064654 2.305076 7.760393 7.389466 18 C 5.268273 7.374954 1.379602 6.862489 6.574179 19 C 8.195890 10.345171 6.482755 1.159722 9.063059 20 C 5.631845 7.859991 2.463300 5.387842 6.859849 21 C 6.515453 8.768324 3.726287 4.831169 7.705591 22 C 7.223435 9.478617 4.871050 3.508522 8.306496 23 C 7.149647 9.361669 5.079936 2.595355 8.136872 24 C 6.351262 8.513249 4.247550 3.509864 7.335799 25 C 5.541414 7.723353 2.868385 4.832662 6.656895 26 C 4.001421 4.279277 4.422365 11.313596 4.597190 27 C 4.343772 4.330987 5.190338 11.489885 4.673227 28 C 5.407667 4.864532 6.541474 12.805145 5.488104 29 C 6.101307 5.328132 7.210777 13.888576 6.167903 30 C 5.863507 5.282286 6.683045 13.752324 6.110260 31 C 4.881962 4.777094 5.351969 12.529898 5.373969 32 H 2.099048 2.151112 6.380552 9.615912 1.080750 33 H 3.231792 2.148228 6.121217 12.213036 3.147344 34 H 3.252164 4.995485 1.934764 8.132770 4.370273 35 H 5.106052 6.105091 3.316689 10.931867 6.142787 36 H 6.942054 8.962478 3.347690 7.717860 8.249494 37 H 6.879632 9.088918 4.065506 5.634824 8.096015 38 H 8.041437 10.281081 5.828101 3.490212 9.094611 39 H 6.614209 8.660529 4.887817 3.492647 7.475495 40 H 5.154983 7.220380 2.524852 5.646464 6.240613 41 H 4.134166 4.402954 4.941116 10.689947 4.475298 42 H 7.037904 6.035700 8.285588 14.891475 6.976678 43 H 6.662110 5.962748 7.441175 14.660993 6.884680 44 H 3.260864 3.971259 4.038612 10.877761 4.124569 45 H 2.517336 4.194790 2.735365 9.115615 3.752064 46 H 5.641575 6.902111 3.003007 9.652781 6.636840 47 H 6.653953 7.874212 3.486387 10.574999 7.729588 48 H 6.076753 6.861516 4.185441 11.332844 6.940291 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343320 1.553586 0.000000 14 C 4.761065 2.549750 1.563955 0.000000 15 C 5.837620 3.921412 2.559946 1.535497 0.000000 16 C 5.441428 2.967573 2.521358 1.506410 2.487575 17 C 7.218507 4.773860 4.810719 3.917152 4.684650 18 C 6.663146 4.354254 4.257294 3.669183 4.360301 19 C 10.320566 8.892721 8.892055 8.910691 9.277866 20 C 7.364728 5.317805 5.262685 4.931837 5.495664 21 C 8.333754 6.337635 6.493225 6.137938 6.787662 22 C 9.203460 7.409606 7.555664 7.334519 7.902959 23 C 9.205773 7.603732 7.590160 7.529053 7.943135 24 C 8.337588 6.779667 6.571976 6.589836 6.879533 25 C 7.374200 5.594040 5.324027 5.230308 5.568480 26 C 3.217942 2.512226 1.526222 2.538047 3.004127 27 C 3.598889 3.566864 2.532851 3.629333 3.682934 28 C 4.232853 4.701720 3.806331 4.779294 4.686424 29 C 4.541046 5.063390 4.350675 5.133842 5.128028 30 C 4.239551 4.382935 3.849012 4.427741 4.661054 31 C 3.582736 3.107835 2.563051 3.125054 3.626671 32 H 3.131149 4.459891 5.201371 6.633846 7.613418 33 H 1.080503 2.856353 3.533870 4.814187 5.835976 34 H 4.357538 2.650531 1.924607 2.493806 3.082592 35 H 4.878138 2.751529 2.166670 1.092227 2.154833 36 H 8.142970 5.731969 5.869753 4.953876 5.684598 37 H 8.572897 6.486223 6.781737 6.303527 7.067625 38 H 10.031675 8.262060 8.512144 8.264144 8.883646 39 H 8.590103 7.243200 6.917012 7.065322 7.216731 40 H 6.840600 5.127962 4.620616 4.608436 4.789495 41 H 3.899652 3.805987 2.724602 3.871231 3.833535 42 H 5.364654 6.107895 5.433514 6.185648 6.096198 43 H 4.897750 5.066033 4.698250 5.102187 5.374276 44 H 2.737967 1.090480 2.190019 2.810298 4.228792 45 H 3.309940 1.090374 2.180577 2.760251 4.196908 46 H 6.016416 4.218717 2.780142 2.168988 1.091969 47 H 6.795663 4.716253 3.511055 2.172041 1.092416 48 H 5.800368 4.242752 2.824390 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735406 6.614060 5.702772 0.000000 20 C 3.596512 2.537574 1.474736 4.228121 0.000000 21 C 4.717050 3.035006 2.503598 3.719811 1.400103 22 C 5.972992 4.411785 3.775534 2.453635 2.420829 23 C 6.316695 5.203015 4.267147 1.435633 2.792488 24 C 5.538191 4.939117 3.764696 2.454220 2.420796 25 C 4.155487 3.756472 2.486749 3.720701 1.399683 26 C 3.866612 6.243178 5.749877 10.263725 6.751847 27 C 4.882790 7.242288 6.557764 10.505678 7.368160 28 C 6.138539 8.535950 7.911785 11.842145 8.749798 29 C 6.585627 8.990987 8.552685 12.886075 9.541929 30 C 5.873681 8.212565 7.955525 12.698469 9.081168 31 C 4.527069 6.846629 6.598053 11.454775 7.748058 32 H 6.802805 8.005328 7.101895 8.873161 7.178160 33 H 5.698870 7.611644 7.191974 11.227948 8.045571 34 H 2.460201 4.202806 3.182933 7.075776 3.778208 35 H 2.119956 4.266537 4.328863 9.791094 5.699074 36 H 3.490068 1.079748 2.208443 6.611020 2.939616 37 H 4.822920 2.753721 2.729042 4.585019 2.160864 38 H 6.859962 5.077693 4.648960 2.674670 3.403797 39 H 6.179715 5.875572 4.633400 2.675693 3.403840 40 H 3.777652 4.022561 2.686044 4.594348 2.150580 41 H 4.905039 7.145910 6.287212 9.748822 6.910655 42 H 7.650943 10.058864 9.630632 13.905061 10.613967 43 H 6.516825 8.770543 8.654111 13.589164 9.854768 44 H 3.358758 5.097505 4.952785 9.790361 6.060766 45 H 2.576696 3.927775 3.506627 8.031627 4.421949 46 H 2.771951 4.807620 4.203920 8.591812 5.104248 47 H 2.697761 4.501684 4.416739 9.467361 5.611225 48 H 3.440290 5.716858 5.413119 10.250987 6.539241 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413992 2.788852 2.407823 1.386157 0.000000 26 C 8.007725 9.045047 9.002077 7.908974 6.706096 27 C 8.682587 9.585816 9.343938 8.138463 7.062331 28 C 10.065801 10.969285 10.704893 9.479425 8.427522 29 C 10.820280 11.823433 11.686062 10.516190 9.382852 30 C 10.294246 11.397781 11.422889 10.347109 9.124379 31 C 8.937392 10.065218 10.150210 9.124863 7.869884 32 H 7.934017 8.366373 8.091702 7.344567 6.857624 33 H 9.044095 10.000926 10.060929 9.174069 8.127622 34 H 5.096709 5.982578 5.822331 4.712973 3.531786 35 H 6.793287 8.061557 8.386361 7.535073 6.162636 36 H 2.942409 4.261604 5.272021 5.280609 4.280608 37 H 1.084462 2.133574 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391064 2.142752 1.083570 41 H 8.243834 9.032156 8.658306 7.400102 6.425761 42 H 11.898372 12.890431 12.725164 11.535711 10.424223 43 H 11.020685 12.176383 12.284975 11.255663 10.000235 44 H 6.998088 8.150579 8.471359 7.718924 6.494559 45 H 5.340375 6.428720 6.725348 6.024581 4.850978 46 H 6.463026 7.449950 7.320326 6.160271 4.928904 47 H 6.816731 7.973830 8.116453 7.143500 5.827417 48 H 7.844772 8.946907 8.939120 7.825567 6.543417 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393899 1.384247 32 H 5.569011 5.504475 6.286926 7.056171 7.107673 33 H 3.042105 3.525305 3.900286 3.889617 3.446313 34 H 3.197065 3.608708 4.993198 5.876813 5.635319 35 H 2.757494 4.039226 4.997818 5.054432 4.098317 36 H 7.296719 8.317398 9.605971 10.030515 9.207542 37 H 8.305222 9.120675 10.489322 11.129273 10.478942 38 H 10.016296 10.601816 11.986093 12.810036 12.338665 39 H 8.136855 8.182103 9.470293 10.599996 10.572424 40 H 5.901612 6.143142 7.486747 8.491139 8.323720 41 H 2.145776 1.081632 2.146208 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409950 3.868945 3.377690 2.162440 1.083413 44 H 2.749631 3.988855 4.923835 4.982590 4.054676 45 H 3.461236 4.469558 5.690295 6.120796 5.429628 46 H 3.332306 3.678650 4.771957 5.477855 5.250106 47 H 4.010974 4.743624 5.668209 5.992048 5.428103 48 H 2.669217 3.205923 3.957831 4.273115 3.878587 31 32 33 34 35 31 C 0.000000 32 H 6.412124 0.000000 33 H 2.986765 4.162024 0.000000 34 H 4.435334 5.005934 4.923285 0.000000 35 H 2.822686 7.125949 4.725422 3.495773 0.000000 36 H 7.844051 8.817871 8.541725 5.242700 5.211692 37 H 9.100147 8.391401 9.217664 5.626993 6.805712 38 H 10.991579 9.111928 10.833784 7.003212 8.928571 39 H 9.426387 7.393571 9.452174 4.998801 8.072904 40 H 7.127059 6.506802 7.553174 2.756907 5.623717 41 H 3.366901 5.161808 4.103441 3.168200 4.521880 42 H 3.386795 7.816415 4.651728 6.930081 6.061910 43 H 2.135448 7.901025 3.968658 6.556968 4.570898 44 H 2.818306 5.160007 2.703237 3.631387 2.566304 45 H 4.112559 4.600468 3.799746 2.536931 3.068873 46 H 4.259889 7.383613 6.171636 2.653762 3.061275 47 H 4.434645 8.582877 6.759369 3.896679 2.513797 48 H 3.079044 7.835391 5.638533 3.748027 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.727045 2.458060 0.000000 39 H 6.291072 4.956791 4.302383 0.000000 40 H 4.746651 4.297492 4.956273 2.472723 0.000000 41 H 8.221643 8.793488 10.070459 7.341210 5.461855 42 H 11.094485 12.212361 13.881500 11.578859 9.512856 43 H 9.716346 11.121556 13.085422 11.533484 9.241239 44 H 5.987804 7.000902 8.946997 8.243642 6.076244 45 H 4.833506 5.444973 7.240916 6.599618 4.559994 46 H 5.818583 6.900633 8.477171 6.381461 4.041126 47 H 5.393733 7.007620 8.908087 7.554437 5.156242 48 H 6.714697 8.126297 9.937624 8.086879 5.700805 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471388 5.979412 4.534687 0.000000 45 H 4.538831 7.175900 6.085587 1.772361 0.000000 46 H 3.518029 6.438083 6.084761 4.762072 4.408655 47 H 4.912245 6.911915 6.008890 4.910536 4.851416 48 H 3.563481 5.174686 4.577233 4.425579 4.754902 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321112 0.0729817 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5295023671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4870482892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000019 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2592 2518. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 3.93D-15 for 2800 2681. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 3 cycles NFock= 3 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 0.000000066 0.000001555 0.000000927 2 9 0.000000438 0.000001676 0.000001175 3 9 -0.000001234 -0.000000126 -0.000000467 4 8 -0.000000360 -0.000000261 -0.000000232 5 7 0.000001244 -0.000000183 0.000000263 6 7 0.000001396 -0.000000890 -0.000000087 7 7 0.000001796 -0.000001155 -0.000000095 8 7 -0.000000381 0.000000194 0.000000146 9 7 -0.000000278 -0.000002844 -0.000001856 10 6 0.000001753 -0.000001489 -0.000000164 11 6 0.000001485 -0.000000481 0.000000203 12 6 0.000000805 0.000000308 0.000000441 13 6 -0.000000058 0.000000481 0.000000129 14 6 -0.000000438 0.000001090 0.000000479 15 6 -0.000001346 0.000001330 0.000000267 16 6 -0.000000289 0.000000994 0.000000396 17 6 0.000000155 0.000000845 0.000000581 18 6 -0.000000032 0.000000206 0.000000143 19 6 0.000000036 -0.000002721 -0.000001361 20 6 -0.000000078 -0.000000466 -0.000000319 21 6 0.000000282 -0.000000709 -0.000000294 22 6 0.000000178 -0.000001215 -0.000000612 23 6 -0.000000166 -0.000001732 -0.000001227 24 6 -0.000000558 -0.000001628 -0.000001251 25 6 -0.000000549 -0.000000870 -0.000000767 26 6 -0.000000346 0.000000586 0.000000290 27 6 -0.000000665 0.000000172 -0.000000104 28 6 -0.000000788 0.000000386 -0.000000080 29 6 -0.000000566 0.000000956 0.000000333 30 6 -0.000000151 0.000001430 0.000000803 31 6 -0.000000063 0.000001237 0.000000772 32 1 0.000001906 -0.000002015 -0.000000550 33 1 0.000001474 0.000000102 0.000000559 34 1 -0.000000281 -0.000000327 -0.000000281 35 1 -0.000000201 0.000001598 0.000000862 36 1 0.000000304 0.000000999 0.000000650 37 1 0.000000719 -0.000000231 0.000000133 38 1 0.000000642 -0.000001377 -0.000000557 39 1 -0.000000844 -0.000002038 -0.000001524 40 1 -0.000000825 -0.000000870 -0.000000788 41 1 -0.000000855 -0.000000290 -0.000000478 42 1 -0.000000716 0.000001082 0.000000416 43 1 0.000000014 0.000001910 0.000001131 44 1 0.000001153 0.000000782 0.000000858 45 1 0.000001029 0.000000132 0.000000462 46 1 -0.000001622 0.000000750 -0.000000118 47 1 -0.000001645 0.000001682 0.000000449 48 1 -0.000001544 0.000001435 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002844 RMS 0.000000955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000353 RMS 0.000000081 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 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= -7.19D-11 DEPred=-4.47D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00042 0.00302 0.00413 0.00483 0.00601 Eigenvalues --- 0.00901 0.00967 0.01202 0.01503 0.01544 Eigenvalues --- 0.01724 0.01820 0.01901 0.01956 0.02035 Eigenvalues --- 0.02077 0.02136 0.02158 0.02175 0.02207 Eigenvalues --- 0.02221 0.02232 0.02243 0.02267 0.02360 Eigenvalues --- 0.02390 0.02508 0.02552 0.02693 0.02770 Eigenvalues --- 0.03155 0.03573 0.04263 0.04491 0.04619 Eigenvalues --- 0.05021 0.05228 0.05467 0.05582 0.05714 Eigenvalues --- 0.06218 0.06545 0.06757 0.07098 0.07309 Eigenvalues --- 0.08007 0.08970 0.09729 0.10512 0.11624 Eigenvalues --- 0.12326 0.12953 0.13301 0.14269 0.14815 Eigenvalues --- 0.15397 0.15524 0.15675 0.15821 0.15882 Eigenvalues --- 0.15963 0.16030 0.16046 0.16150 0.16396 Eigenvalues --- 0.17613 0.18365 0.19605 0.20037 0.20758 Eigenvalues --- 0.21753 0.22071 0.22277 0.22663 0.22925 Eigenvalues --- 0.23558 0.23875 0.24402 0.24559 0.24976 Eigenvalues --- 0.25333 0.25821 0.26122 0.27437 0.28084 Eigenvalues --- 0.29475 0.29764 0.30679 0.31615 0.31947 Eigenvalues --- 0.32332 0.33609 0.34189 0.34469 0.34583 Eigenvalues --- 0.34866 0.35120 0.35184 0.35334 0.35469 Eigenvalues --- 0.35553 0.35588 0.35601 0.35707 0.35857 Eigenvalues --- 0.36016 0.36152 0.36676 0.36973 0.38466 Eigenvalues --- 0.38810 0.39554 0.40832 0.41664 0.42193 Eigenvalues --- 0.42866 0.43821 0.44047 0.45216 0.45659 Eigenvalues --- 0.46214 0.46864 0.47195 0.48074 0.48347 Eigenvalues --- 0.48924 0.49933 0.50421 0.51068 0.52187 Eigenvalues --- 0.52941 0.53164 0.55769 0.56008 0.60264 Eigenvalues --- 0.62339 0.71408 1.27674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 97 96 95 94 93 RFO step: Lambda=-4.04895224D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.39145 0.12594 0.19684 0.22310 0.06267 Iteration 1 RMS(Cart)= 0.00002569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24709 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84020 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78684 R32 2.71295 0.00000 0.00000 -0.00001 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56307 A2 1.86212 0.00000 0.00000 0.00000 0.00000 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00001 0.00001 2.14431 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95459 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 -0.00001 -0.00001 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00001 0.00001 1.91541 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92736 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88978 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92221 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 0.00000 0.00000 -0.00001 -0.00001 2.15312 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11023 0.00000 0.00000 0.00000 0.00000 2.11024 A44 2.24674 0.00000 0.00000 0.00000 0.00000 2.24673 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20848 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07665 0.00000 0.00000 0.00000 0.00000 2.07664 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09525 A57 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08495 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08851 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11863 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08307 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08403 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14107 0.00000 0.00000 0.00001 0.00000 3.14108 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00006 D2 3.12797 0.00000 0.00000 0.00001 0.00001 3.12799 D3 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D4 -3.11254 0.00000 0.00000 0.00000 0.00000 -3.11253 D5 1.25267 0.00000 0.00000 0.00000 0.00000 1.25267 D6 -0.86165 0.00000 0.00000 -0.00001 0.00000 -0.86166 D7 -2.96207 0.00000 0.00000 0.00000 0.00000 -2.96207 D8 0.00542 0.00000 0.00000 0.00000 0.00000 0.00542 D9 3.08587 0.00000 0.00000 0.00000 0.00000 3.08587 D10 -0.00664 0.00000 0.00000 0.00000 0.00000 -0.00664 D11 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D12 -3.08046 0.00000 0.00000 0.00000 0.00000 -3.08046 D13 0.06780 0.00000 0.00000 0.00000 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2.04237 D51 -1.06649 0.00000 0.00000 0.00000 0.00001 -1.06648 D52 -2.13190 0.00000 0.00000 0.00001 0.00001 -2.13189 D53 1.04243 0.00000 0.00000 0.00001 0.00001 1.04244 D54 1.00572 0.00000 0.00000 0.00001 0.00001 1.00573 D55 3.10258 0.00000 0.00000 0.00001 0.00001 3.10259 D56 -1.08943 0.00000 0.00000 0.00001 0.00001 -1.08942 D57 -1.13280 0.00000 0.00000 0.00001 0.00001 -1.13280 D58 0.96405 0.00000 0.00000 0.00001 0.00001 0.96406 D59 3.05523 0.00000 0.00000 0.00001 0.00001 3.05524 D60 3.08364 0.00000 0.00000 0.00001 0.00001 3.08365 D61 -1.10268 0.00000 0.00000 0.00001 0.00001 -1.10267 D62 0.98849 0.00000 0.00000 0.00002 0.00002 0.98851 D63 2.36882 0.00000 0.00000 -0.00002 -0.00002 2.36881 D64 -0.78777 0.00000 0.00000 0.00000 0.00000 -0.78777 D65 -1.76583 0.00000 0.00000 -0.00002 -0.00002 -1.76585 D66 1.36076 0.00000 0.00000 0.00000 0.00000 1.36076 D67 0.30882 0.00000 0.00000 -0.00002 -0.00002 0.30879 D68 -2.84778 0.00000 0.00000 0.00000 0.00000 -2.84778 D69 -0.01464 0.00000 0.00000 0.00000 0.00000 -0.01464 D70 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D71 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02662 0.00000 0.00000 0.00000 0.00000 -0.02662 D73 2.83221 0.00000 0.00001 0.00001 0.00002 2.83223 D74 -0.30746 0.00000 0.00001 0.00001 0.00001 -0.30744 D75 -0.32088 0.00000 0.00001 0.00001 0.00001 -0.32087 D76 2.82263 0.00000 0.00001 0.00001 0.00001 2.82264 D77 3.13188 0.00000 0.00000 -0.00001 -0.00001 3.13187 D78 -0.02870 0.00000 0.00000 -0.00001 -0.00001 -0.02870 D79 -0.01162 0.00000 0.00000 -0.00001 -0.00001 -0.01162 D80 3.11099 0.00000 0.00000 0.00000 0.00000 3.11098 D81 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D82 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 D83 0.00796 0.00000 0.00000 0.00001 0.00001 0.00797 D84 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00001 3.13854 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14105 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00236 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00442 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00001 0.00001 -3.10909 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02650 D103 0.00151 0.00000 0.00000 0.00001 0.00001 0.00152 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10791 0.00000 0.00000 -0.00001 -0.00001 3.10791 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 -0.00001 -0.00001 -0.00192 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13567 0.00000 0.00000 0.00001 0.00001 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 -0.00001 -0.00001 -0.00097 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00001 0.00001 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 -0.00001 -0.00001 3.13192 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 -0.00001 -0.00001 -0.00870 D124 -3.13976 0.00000 0.00000 0.00001 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.074392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992418 7.926266 6.674476 2 9 0 -2.012825 10.810202 2.836208 3 9 0 2.405659 9.478138 -0.005498 4 8 0 1.073165 8.394342 4.464407 5 7 0 1.118387 11.165185 5.087069 6 7 0 2.145377 10.901963 5.926437 7 7 0 2.710413 12.537542 4.470320 8 7 0 -0.510278 7.358246 6.485296 9 7 0 3.788268 4.284555 11.982189 10 6 0 3.071118 11.749435 5.517647 11 6 0 1.475799 12.135496 4.227550 12 6 0 -0.105453 10.395124 5.143025 13 6 0 -0.065146 9.168706 4.190185 14 6 0 -1.364588 8.317152 4.369802 15 6 0 -1.370780 7.101451 3.431834 16 6 0 -1.497900 7.857741 5.798242 17 6 0 -2.208662 7.236079 8.038984 18 6 0 -0.890093 7.008185 7.764554 19 6 0 2.997575 4.747246 11.271079 20 6 0 0.110577 6.431347 8.681483 21 6 0 -0.107795 6.401609 10.064131 22 6 0 0.833105 5.847221 10.916915 23 6 0 2.017926 5.319341 10.391289 24 6 0 2.251955 5.351882 9.012397 25 6 0 1.301722 5.905080 8.168324 26 6 0 0.058980 9.653599 2.748371 27 6 0 1.184411 9.329544 1.992895 28 6 0 1.307901 9.805480 0.697705 29 6 0 0.345543 10.605394 0.104155 30 6 0 -0.782893 10.935033 0.846561 31 6 0 -0.904623 10.458185 2.140369 32 1 0 4.038773 11.805434 5.995694 33 1 0 0.814048 12.512951 3.461328 34 1 0 0.913107 7.954395 5.318276 35 1 0 -2.220337 8.953334 4.133319 36 1 0 -2.756984 7.022402 8.944271 37 1 0 -1.011009 6.829499 10.485050 38 1 0 0.658659 5.829586 11.986527 39 1 0 3.171163 4.943541 8.608251 40 1 0 1.476990 5.926921 7.099246 41 1 0 1.959526 8.711329 2.425256 42 1 0 0.477143 10.960421 -0.910674 43 1 0 -1.567740 11.557604 0.434002 44 1 0 -0.945209 11.045632 4.896454 45 1 0 -0.213831 10.059717 6.174853 46 1 0 -0.489595 6.482483 3.612915 47 1 0 -2.265632 6.497477 3.598651 48 1 0 -1.362858 7.423509 2.388140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899897 0.000000 3 F 8.727520 5.419658 0.000000 4 O 4.651072 4.243907 4.788549 0.000000 5 N 5.468928 3.872580 5.517013 2.840303 0.000000 6 N 5.984252 5.181562 6.105971 3.094403 1.352233 7 N 7.657967 5.288006 5.430081 4.454966 2.190500 8 N 2.553322 5.243042 7.424758 2.768534 4.370397 9 N 9.349416 12.644593 13.137335 8.987724 10.100199 10 C 7.260947 5.823981 6.008890 4.044475 2.083244 11 C 6.608331 3.982805 5.083787 3.770205 1.344627 12 C 4.095750 3.021881 5.801193 2.419254 1.447035 13 C 4.035378 2.884652 4.878974 1.403777 2.488188 14 C 2.848534 2.997903 5.891171 2.440809 3.845898 15 C 3.718165 3.810752 5.632530 2.951380 5.044768 16 C 1.733801 4.213766 7.179614 2.945749 4.276671 17 C 1.718288 6.315187 9.541095 4.988945 5.934723 18 C 2.539865 6.324907 8.794109 4.082498 5.336999 19 C 8.192371 11.533022 12.243076 7.958358 9.108418 20 C 3.986406 7.605948 9.487569 4.750122 6.028658 21 C 4.704826 8.678001 10.824967 6.059915 6.997595 22 C 6.079090 9.900926 11.617040 6.941205 7.896154 23 C 6.761235 10.172304 11.204424 6.743600 7.944672 24 C 6.292596 9.280459 9.918268 5.597350 7.105467 25 C 4.975582 7.967303 8.988704 4.468520 6.098889 26 C 5.263935 2.374411 3.622359 2.357769 2.979386 27 C 6.429019 3.622961 2.346722 2.644872 3.598312 28 C 7.599078 4.075523 1.344142 4.029200 4.599047 29 C 7.841481 3.614964 2.350916 4.942669 5.073469 30 C 6.920930 2.342437 3.607687 4.794671 4.652928 31 C 5.597109 1.355072 4.064875 3.684053 3.643550 32 H 8.058929 6.898890 6.640608 4.772338 3.124768 33 H 6.771351 3.358771 4.874648 4.246910 2.133572 34 H 4.134391 4.783030 5.735162 0.973790 3.225642 35 H 2.847535 2.274537 6.229372 3.356971 4.116917 36 H 2.454459 7.225623 10.619882 6.051566 6.859968 37 H 4.432759 8.680692 11.346387 6.560538 7.243666 38 H 6.778223 10.755078 12.655932 7.958146 8.733985 39 H 7.115185 9.726661 9.764489 5.786283 7.437840 40 H 4.914613 7.361980 7.996935 3.632303 5.622888 41 H 6.572210 4.511510 2.587585 2.245941 3.716742 42 H 8.875722 4.501292 2.595319 5.985941 6.035398 43 H 7.359337 2.554859 4.506133 5.764093 5.387049 44 H 4.133143 2.332348 6.141212 3.360035 2.075826 45 H 3.538613 3.866027 6.737708 2.712095 2.044539 46 H 4.209725 4.653242 5.518094 2.611985 5.165891 47 H 3.468480 4.386893 6.610233 3.936394 5.954365 48 H 4.613123 3.477487 4.914542 3.344789 5.238409 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463492 6.423246 0.000000 9 N 9.119283 11.211679 7.625019 0.000000 10 C 1.319968 1.359454 5.748503 9.900962 0.000000 11 C 2.203669 1.320927 5.644824 11.274716 2.087687 12 C 2.436567 3.601610 3.344877 9.963648 3.473486 13 C 3.302297 4.373930 2.956931 9.970911 4.272993 14 C 4.628630 5.867490 2.474805 10.038038 5.724824 15 C 5.747199 6.876458 3.182771 10.375897 6.759055 16 C 4.749441 6.432249 1.302665 8.885518 6.008323 17 C 6.071180 8.064625 2.305078 7.760382 7.389426 18 C 5.268231 7.374917 1.379602 6.862483 6.574134 19 C 8.195852 10.345120 6.482752 1.159722 9.063004 20 C 5.631793 7.859940 2.463298 5.387837 6.859790 21 C 6.515404 8.768278 3.726286 4.831167 7.705534 22 C 7.223389 9.478569 4.871050 3.508522 8.306439 23 C 7.149603 9.361616 5.079934 2.595353 8.136812 24 C 6.351213 8.513187 4.247548 3.509859 7.335734 25 C 5.541359 7.723290 2.868383 4.832657 6.656826 26 C 4.001446 4.279292 4.422364 11.313603 4.597216 27 C 4.343813 4.331001 5.190342 11.489908 4.673265 28 C 5.407706 4.864549 6.541478 12.805172 5.488146 29 C 6.101338 5.328152 7.210780 13.888594 6.167940 30 C 5.863531 5.282315 6.683042 13.752330 6.110294 31 C 4.881982 4.777121 5.351964 12.529899 5.373998 32 H 2.099048 2.151113 6.380521 9.615846 1.080750 33 H 3.231792 2.148225 6.121210 12.213008 3.147344 34 H 3.252154 4.995456 1.934774 8.132774 4.370250 35 H 5.106064 6.105114 3.316685 10.931861 6.142805 36 H 6.942007 8.962446 3.347692 7.717842 8.249447 37 H 6.879585 9.088878 4.065506 5.634823 8.095963 38 H 8.041395 10.281038 5.828100 3.490214 9.094558 39 H 6.614164 8.660463 4.887816 3.492641 7.475429 40 H 5.154927 7.220312 2.524849 5.646459 6.240543 41 H 4.134210 4.402957 4.941122 10.689977 4.475333 42 H 7.037933 6.035719 8.285592 14.891496 6.976715 43 H 6.662127 5.962779 7.441168 14.660992 6.884711 44 H 3.260862 3.971266 4.038614 10.877757 4.124573 45 H 2.517330 4.194789 2.735361 9.115615 3.752060 46 H 5.641566 6.902097 3.002991 9.652758 6.636826 47 H 6.653952 7.874212 3.486389 10.574991 7.729586 48 H 6.076751 6.861512 4.185432 11.332825 6.940288 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 C 3.343315 1.553586 0.000000 14 C 4.761070 2.549757 1.563955 0.000000 15 C 5.837619 3.921416 2.559945 1.535497 0.000000 16 C 5.441430 2.967580 2.521361 1.506410 2.487573 17 C 7.218489 4.773849 4.810713 3.917152 4.684656 18 C 6.663120 4.354242 4.257287 3.669180 4.360300 19 C 10.320531 8.892714 8.892054 8.910686 9.277853 20 C 7.364690 5.317789 5.262676 4.931831 5.495659 21 C 8.333722 6.337622 6.493218 6.137933 6.787655 22 C 9.203427 7.409597 7.555661 7.334515 7.902951 23 C 9.205735 7.603722 7.590157 7.529049 7.943126 24 C 8.337542 6.779653 6.571973 6.589832 6.879525 25 C 7.374150 5.594021 5.324018 5.230303 5.568474 26 C 3.217944 2.512223 1.526223 2.538045 3.004130 27 C 3.598883 3.566865 2.532853 3.629328 3.682927 28 C 4.232845 4.701715 3.806332 4.779290 4.686424 29 C 4.541044 5.063381 4.350676 5.133843 5.128044 30 C 4.239562 4.382925 3.849012 4.427742 4.661073 31 C 3.582752 3.107828 2.563050 3.125054 3.626686 32 H 3.131151 4.459891 5.201379 6.633848 7.613415 33 H 1.080501 2.856358 3.533864 4.814199 5.835982 34 H 4.357512 2.650535 1.924609 2.493810 3.082583 35 H 4.878162 2.751545 2.166672 1.092226 2.154832 36 H 8.142951 5.731958 5.869748 4.953878 5.684608 37 H 8.572872 6.486211 6.781730 6.303522 7.067619 38 H 10.031647 8.262053 8.512142 8.264140 8.883638 39 H 8.590054 7.243187 6.917010 7.065319 7.216724 40 H 6.840545 5.127940 4.620605 4.608431 4.789491 41 H 3.899638 3.805992 2.724604 3.871223 3.833516 42 H 5.364649 6.107884 5.433515 6.185650 6.096216 43 H 4.897764 5.066018 4.698248 5.102188 5.374299 44 H 2.737977 1.090480 2.190018 2.810311 4.228805 45 H 3.309940 1.090373 2.180577 2.760251 4.196907 46 H 6.016403 4.218715 2.780142 2.168985 1.091970 47 H 6.795666 4.716260 3.511056 2.172043 1.092415 48 H 5.800365 4.242753 2.824382 2.173841 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431578 0.000000 18 C 2.226557 1.365970 0.000000 19 C 7.735400 6.614048 5.702765 0.000000 20 C 3.596508 2.537571 1.474734 4.228116 0.000000 21 C 4.717046 3.034996 2.503594 3.719807 1.400103 22 C 5.972988 4.411775 3.775531 2.453632 2.420828 23 C 6.316691 5.203006 4.267143 1.435631 2.792486 24 C 5.538188 4.939113 3.764693 2.454217 2.420795 25 C 4.155485 3.756472 2.486750 3.720697 1.399684 26 C 3.866613 6.243172 5.749873 10.263732 6.751843 27 C 4.882793 7.242288 6.557768 10.505699 7.368166 28 C 6.138541 8.535949 7.911788 11.842169 8.749804 29 C 6.585629 8.990982 8.552685 12.886092 9.541930 30 C 5.873680 8.212554 7.955517 12.698473 9.081160 31 C 4.527066 6.846616 6.598042 11.454774 7.748046 32 H 6.802795 8.005279 7.101843 8.873094 7.178091 33 H 5.698882 7.611642 7.191961 11.227920 8.045545 34 H 2.460216 4.202817 3.182941 7.075781 3.778212 35 H 2.119955 4.266535 4.328858 9.791088 5.699067 36 H 3.490069 1.079749 2.208443 6.611000 2.939611 37 H 4.822915 2.753710 2.729038 4.585015 2.160864 38 H 6.859958 5.077681 4.648955 2.674669 3.403796 39 H 6.179713 5.875569 4.633398 2.675690 3.403838 40 H 3.777651 4.022566 2.686047 4.594344 2.150582 41 H 4.905043 7.145915 6.287219 9.748851 6.910666 42 H 7.650946 10.058860 9.630632 13.905079 10.613969 43 H 6.516820 8.770525 8.654097 13.589162 9.854754 44 H 3.358771 5.097500 4.952778 9.790355 6.060755 45 H 2.576698 3.927757 3.506611 8.031625 4.421934 46 H 2.771942 4.807617 4.203910 8.591791 5.104233 47 H 2.697764 4.501704 4.416750 9.467355 5.611232 48 H 3.440289 5.716866 5.413116 10.250969 6.539232 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407701 1.399551 0.000000 24 C 2.788636 2.426044 1.398990 0.000000 25 C 2.413993 2.788853 2.407823 1.386156 0.000000 26 C 8.007721 9.045048 9.002081 7.908977 6.706094 27 C 8.682595 9.585829 9.343955 8.138479 7.062340 28 C 10.065807 10.969299 10.704913 9.479445 8.427533 29 C 10.820279 11.823439 11.686075 10.516205 9.382860 30 C 10.294236 11.397777 11.422890 10.347113 9.124377 31 C 8.937379 10.065210 10.150207 9.124861 7.869877 32 H 7.933948 8.366303 8.091630 7.344491 6.857546 33 H 9.044076 10.000905 10.060900 9.174031 8.127583 34 H 5.096717 5.982586 5.822336 4.712973 3.531782 35 H 6.793280 8.061552 8.386356 7.535068 6.162630 36 H 2.942393 4.261586 5.272006 5.280601 4.280607 37 H 1.084462 2.133573 3.385826 3.872853 3.401542 38 H 2.147153 1.083887 2.157021 3.407674 3.872712 39 H 3.872610 3.407798 2.156480 1.083983 2.147767 40 H 3.395204 3.872407 3.391063 2.142751 1.083570 41 H 8.243849 9.032177 8.658330 7.400123 6.425774 42 H 11.898372 12.890438 12.725178 11.535727 10.424232 43 H 11.020667 12.176370 12.284970 11.255661 10.000229 44 H 6.998078 8.150572 8.471351 7.718914 6.494544 45 H 5.340363 6.428713 6.725343 6.024571 4.850962 46 H 6.463010 7.449933 7.320308 6.160256 4.928890 47 H 6.816735 7.973832 8.116453 7.143502 5.827423 48 H 7.844763 8.946896 8.939106 7.825553 6.543405 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405848 1.385382 0.000000 29 C 2.824873 2.428751 1.385026 0.000000 30 C 2.442889 2.786030 2.381065 1.390394 0.000000 31 C 1.394832 2.379001 2.720766 2.393899 1.384248 32 H 5.569044 5.504526 6.286984 7.056223 7.107716 33 H 3.042093 3.525272 3.900245 3.889586 3.446310 34 H 3.197067 3.608712 4.993201 5.876818 5.635322 35 H 2.757488 4.039216 4.997807 5.054425 4.098312 36 H 7.296713 8.317399 9.605971 10.030511 9.207531 37 H 8.305216 9.120679 10.489324 11.129267 10.478927 38 H 10.016297 10.601830 11.986106 12.810040 12.338659 39 H 8.136862 8.182123 9.470319 10.600017 10.572434 40 H 5.901610 6.143148 7.486758 8.491148 8.323721 41 H 2.145775 1.081632 2.146209 3.402930 3.867557 42 H 3.907845 3.404512 2.147308 1.083162 2.162454 43 H 3.409950 3.868945 3.377690 2.162442 1.083413 44 H 2.749621 3.988846 4.923818 4.982568 4.054653 45 H 3.461234 4.469565 5.690296 6.120788 5.429614 46 H 3.332318 3.678657 4.771976 5.477887 5.250137 47 H 4.010972 4.743611 5.668201 5.992054 5.428114 48 H 2.669212 3.205896 3.957816 4.273127 3.878612 31 32 33 34 35 31 C 0.000000 32 H 6.412159 0.000000 33 H 2.986775 4.162024 0.000000 34 H 4.435336 5.005914 4.923262 0.000000 35 H 2.822682 7.125965 4.725457 3.495779 0.000000 36 H 7.844038 8.817812 8.541725 5.242711 5.211693 37 H 9.100131 8.391337 9.217653 5.627003 6.805705 38 H 10.991569 9.111860 10.833768 7.003222 8.928565 39 H 9.426390 7.393495 9.452131 4.998799 8.072901 40 H 7.127054 6.506725 7.553128 2.756895 5.623711 41 H 3.366900 5.161859 4.103401 3.168203 4.521869 42 H 3.386795 7.816468 4.651693 6.930085 6.061903 43 H 2.135447 7.901065 3.968665 6.556969 4.570892 44 H 2.818288 5.160009 2.703257 3.631393 2.566328 45 H 4.112546 4.600463 3.799752 2.536945 3.068878 46 H 4.259912 7.383600 6.171629 2.653744 3.061273 47 H 4.434652 8.582875 6.759380 3.896678 2.513793 48 H 3.079063 7.835390 5.638535 3.748007 2.474123 36 37 38 39 40 36 H 0.000000 37 H 2.336587 0.000000 38 H 4.727023 2.458058 0.000000 39 H 6.291065 4.956790 4.302383 0.000000 40 H 4.746655 4.297494 4.956273 2.472721 0.000000 41 H 8.221648 8.793500 10.070482 7.341235 5.461864 42 H 11.094481 12.212355 13.881505 11.578883 9.512867 43 H 9.716328 11.121532 13.085406 11.533489 9.241237 44 H 5.987799 7.000893 8.946991 8.243632 6.076228 45 H 4.833486 5.444960 7.240911 6.599611 4.559976 46 H 5.818584 6.900617 8.477153 6.381447 4.041115 47 H 5.393758 7.007625 8.908087 7.554439 5.156251 48 H 6.714710 8.126290 9.937613 8.086864 5.700793 41 42 43 44 45 41 H 0.000000 42 H 4.287692 0.000000 43 H 4.950553 2.519191 0.000000 44 H 4.471384 5.979388 4.534659 0.000000 45 H 4.538845 7.175891 6.085565 1.772356 0.000000 46 H 3.518023 6.438119 6.084796 4.762078 4.408648 47 H 4.912225 6.911924 6.008905 4.910552 4.851419 48 H 3.563438 5.174700 4.577267 4.425590 4.754898 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774315 1.771404 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321121 0.0729818 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5303198374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4878657555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000027 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1283 225. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000040 0.000001595 -0.000000417 2 9 0.000000339 0.000001171 0.000000979 3 9 -0.000001941 0.000000122 -0.000000030 4 8 -0.000001415 -0.000000308 0.000000608 5 7 0.000000316 -0.000001612 0.000000836 6 7 0.000001506 -0.000001486 -0.000000226 7 7 0.000001949 -0.000001604 0.000000565 8 7 -0.000001612 0.000000093 0.000000895 9 7 -0.000001220 -0.000002516 -0.000002475 10 6 0.000000975 -0.000000517 -0.000000968 11 6 0.000003641 0.000000890 0.000000209 12 6 -0.000000243 -0.000000163 0.000001110 13 6 0.000001189 0.000000045 -0.000000811 14 6 -0.000001105 0.000000443 0.000001659 15 6 0.000000144 0.000001622 -0.000000444 16 6 0.000000780 0.000002757 -0.000000110 17 6 0.000000262 0.000000526 0.000001664 18 6 0.000000535 -0.000000027 -0.000000526 19 6 0.000002326 -0.000003500 0.000000140 20 6 0.000000532 -0.000000832 0.000000033 21 6 0.000000345 -0.000000647 -0.000000008 22 6 -0.000000010 -0.000001118 -0.000000795 23 6 -0.000000646 -0.000001498 -0.000001534 24 6 0.000000036 -0.000001922 -0.000001177 25 6 -0.000001846 -0.000000776 -0.000000749 26 6 -0.000000949 0.000000307 0.000000762 27 6 -0.000000576 0.000000327 0.000000367 28 6 0.000001000 -0.000000008 -0.000000793 29 6 -0.000001083 0.000000406 0.000000162 30 6 -0.000000660 0.000001659 0.000001358 31 6 0.000000237 0.000002203 0.000000873 32 1 0.000001676 -0.000002187 -0.000000861 33 1 0.000000519 0.000000062 0.000000169 34 1 -0.000000413 0.000000378 -0.000001153 35 1 -0.000000475 0.000002379 0.000000523 36 1 0.000000391 0.000001206 -0.000000063 37 1 0.000000752 -0.000000243 0.000000024 38 1 0.000000709 -0.000001412 -0.000000332 39 1 -0.000000747 -0.000002137 -0.000001488 40 1 -0.000000931 -0.000000856 -0.000000756 41 1 -0.000000796 -0.000000265 -0.000000700 42 1 -0.000000721 0.000001129 0.000000193 43 1 0.000000287 0.000001879 0.000000933 44 1 0.000001468 0.000001114 0.000000615 45 1 0.000001370 -0.000000177 0.000000903 46 1 -0.000002076 0.000000686 -0.000000280 47 1 -0.000002094 0.000001540 0.000000656 48 1 -0.000001762 0.000001272 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003641 RMS 0.000001165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001848 RMS 0.000000412 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= 2.57D-10 DEPred=-1.07D-11 R=-2.39D+01 Trust test=-2.39D+01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00297 0.00456 0.00559 0.00815 Eigenvalues --- 0.00889 0.00980 0.01302 0.01474 0.01581 Eigenvalues --- 0.01727 0.01838 0.01888 0.01984 0.02035 Eigenvalues --- 0.02070 0.02163 0.02165 0.02192 0.02198 Eigenvalues --- 0.02225 0.02229 0.02239 0.02255 0.02345 Eigenvalues --- 0.02374 0.02495 0.02589 0.02667 0.02759 Eigenvalues --- 0.02883 0.03558 0.04063 0.04429 0.04702 Eigenvalues --- 0.04978 0.05107 0.05483 0.05489 0.05608 Eigenvalues --- 0.05890 0.06184 0.06364 0.06986 0.07440 Eigenvalues --- 0.07632 0.08237 0.08736 0.09198 0.11208 Eigenvalues --- 0.11966 0.12611 0.14154 0.14265 0.14409 Eigenvalues --- 0.15418 0.15500 0.15758 0.15867 0.15946 Eigenvalues --- 0.15981 0.16005 0.16039 0.16225 0.16500 Eigenvalues --- 0.17067 0.18167 0.19177 0.19949 0.20958 Eigenvalues --- 0.21794 0.22051 0.22247 0.22733 0.22897 Eigenvalues --- 0.23393 0.23508 0.24445 0.24566 0.24653 Eigenvalues --- 0.24959 0.25444 0.25913 0.26901 0.28269 Eigenvalues --- 0.29260 0.29433 0.29712 0.30341 0.31898 Eigenvalues --- 0.32565 0.33817 0.34079 0.34368 0.34567 Eigenvalues --- 0.34609 0.34765 0.35221 0.35292 0.35503 Eigenvalues --- 0.35547 0.35568 0.35612 0.35642 0.35710 Eigenvalues --- 0.35952 0.36103 0.36638 0.36854 0.37532 Eigenvalues --- 0.38021 0.38454 0.40098 0.41037 0.42597 Eigenvalues --- 0.42647 0.43456 0.44231 0.44697 0.45548 Eigenvalues --- 0.46058 0.46825 0.46973 0.47936 0.48067 Eigenvalues --- 0.48538 0.49736 0.50310 0.50618 0.51904 Eigenvalues --- 0.52260 0.52999 0.53644 0.55620 0.60003 Eigenvalues --- 0.61928 0.67255 1.27575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 98 97 96 95 94 RFO step: Lambda=-9.57301911D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03093 0.33317 0.16416 0.26266 0.20909 Iteration 1 RMS(Cart)= 0.00002654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24709 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84020 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 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0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.388789D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992420 7.926270 6.674482 2 9 0 -2.012819 10.810196 2.836188 3 9 0 2.405693 9.478117 -0.005470 4 8 0 1.073160 8.394348 4.464426 5 7 0 1.118378 11.165206 5.087059 6 7 0 2.145385 10.901989 5.926408 7 7 0 2.710383 12.537580 4.470289 8 7 0 -0.510281 7.358255 6.485308 9 7 0 3.788285 4.284547 11.982182 10 6 0 3.071111 11.749472 5.517606 11 6 0 1.475769 12.135525 4.227538 12 6 0 -0.105455 10.395135 5.143031 13 6 0 -0.065145 9.168715 4.190194 14 6 0 -1.364592 8.317171 4.369815 15 6 0 -1.370800 7.101473 3.431843 16 6 0 -1.497899 7.857759 5.798255 17 6 0 -2.208669 7.236068 8.038988 18 6 0 -0.890098 7.008177 7.764560 19 6 0 2.997591 4.747233 11.271071 20 6 0 0.110571 6.431329 8.681486 21 6 0 -0.107796 6.401584 10.064136 22 6 0 0.833109 5.847195 10.916915 23 6 0 2.017932 5.319321 10.391283 24 6 0 2.251953 5.351864 9.012390 25 6 0 1.301713 5.905061 8.168323 26 6 0 0.058991 9.653599 2.748379 27 6 0 1.184431 9.329543 1.992917 28 6 0 1.307930 9.805463 0.697720 29 6 0 0.345570 10.605363 0.104154 30 6 0 -0.782870 10.935012 0.846549 31 6 0 -0.904608 10.458180 2.140362 32 1 0 4.038775 11.805474 5.995634 33 1 0 0.813997 12.512975 3.461330 34 1 0 0.913094 7.954406 5.318296 35 1 0 -2.220336 8.953364 4.133338 36 1 0 -2.756997 7.022384 8.944267 37 1 0 -1.011009 6.829471 10.485059 38 1 0 0.658668 5.829557 11.986527 39 1 0 3.171160 4.943527 8.608239 40 1 0 1.476977 5.926906 7.099245 41 1 0 1.959545 8.711335 2.425288 42 1 0 0.477174 10.960377 -0.910679 43 1 0 -1.567714 11.557575 0.433975 44 1 0 -0.945214 11.045640 4.896462 45 1 0 -0.213819 10.059730 6.174862 46 1 0 -0.489616 6.482500 3.612908 47 1 0 -2.265652 6.497503 3.598673 48 1 0 -1.362896 7.423533 2.388150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899913 0.000000 3 F 8.727520 5.419659 0.000000 4 O 4.651063 4.243907 4.788545 0.000000 5 N 5.468937 3.872577 5.517001 2.840311 0.000000 6 N 5.984276 5.181558 6.105927 3.094402 1.352232 7 N 7.657977 5.287984 5.430061 4.454986 2.190501 8 N 2.553320 5.243052 7.424750 2.768527 4.370413 9 N 9.349427 12.644608 13.137295 8.987716 10.100227 10 C 7.260967 5.823967 6.008843 4.044484 2.083243 11 C 6.608334 3.982788 5.083791 3.770227 1.344628 12 C 4.095754 3.021893 5.801194 2.419254 1.447035 13 C 4.035381 2.884653 4.878972 1.403775 2.488186 14 C 2.848529 2.997896 5.891176 2.440808 3.845891 15 C 3.718151 3.810724 5.632536 2.951389 5.044767 16 C 1.733800 4.213771 7.179611 2.945738 4.276670 17 C 1.718290 6.315209 9.541091 4.988939 5.934749 18 C 2.539867 6.324927 8.794101 4.082492 5.337029 19 C 8.192383 11.533038 12.243038 7.958348 9.108448 20 C 3.986411 7.605970 9.487556 4.750118 6.028696 21 C 4.704836 8.678030 10.824955 6.059911 6.997634 22 C 6.079100 9.900951 11.617018 6.941198 7.896191 23 C 6.761244 10.172321 11.204393 6.743592 7.944706 24 C 6.292601 9.280470 9.918235 5.597342 7.105501 25 C 4.975583 7.967316 8.988681 4.468517 6.098927 26 C 5.263940 2.374410 3.622359 2.357768 2.979376 27 C 6.429021 3.622961 2.346722 2.644868 3.598297 28 C 7.599082 4.075525 1.344141 4.029197 4.599035 29 C 7.841488 3.614964 2.350916 4.942666 5.073461 30 C 6.920942 2.342438 3.607688 4.794668 4.652919 31 C 5.597121 1.355072 4.064876 3.684052 3.643540 32 H 8.058955 6.898874 6.640541 4.772341 3.124767 33 H 6.771338 3.358742 4.874685 4.246934 2.133571 34 H 4.134377 4.783028 5.735157 0.973789 3.225654 35 H 2.847534 2.274529 6.229385 3.356968 4.116897 36 H 2.454458 7.225646 10.619877 6.051560 6.859997 37 H 4.432771 8.680727 11.346382 6.560536 7.243707 38 H 6.778236 10.755106 12.655911 7.958139 8.734022 39 H 7.115188 9.726665 9.764447 5.786273 7.437870 40 H 4.914610 7.361986 7.996911 3.632301 5.622923 41 H 6.572209 4.511511 2.587584 2.245938 3.716728 42 H 8.875729 4.501293 2.595320 5.985938 6.035393 43 H 7.359354 2.554863 4.506132 5.764092 5.387044 44 H 4.133143 2.332369 6.141225 3.360035 2.075822 45 H 3.538628 3.866050 6.737701 2.712085 2.044540 46 H 4.209719 4.653213 5.518079 2.611995 5.165898 47 H 3.468453 4.386870 6.610248 3.936397 5.954361 48 H 4.613105 3.477444 4.914570 3.344813 5.238411 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463517 6.423269 0.000000 9 N 9.119323 11.211733 7.625023 0.000000 10 C 1.319968 1.359453 5.748531 9.901019 0.000000 11 C 2.203669 1.320927 5.644841 11.274754 2.087685 12 C 2.436568 3.601610 3.344882 9.963658 3.473486 13 C 3.302290 4.373929 2.956934 9.970912 4.272988 14 C 4.628629 5.867483 2.474809 10.038044 5.724821 15 C 5.747202 6.876458 3.182778 10.375911 6.759059 16 C 4.749450 6.432250 1.302665 8.885524 6.008331 17 C 6.071223 8.064658 2.305075 7.760394 7.389469 18 C 5.268276 7.374956 1.379602 6.862489 6.574181 19 C 8.195895 10.345174 6.482756 1.159722 9.063063 20 C 5.631849 7.859994 2.463300 5.387842 6.859853 21 C 6.515463 8.768335 3.726288 4.831168 7.705601 22 C 7.223445 9.478628 4.871051 3.508522 8.306507 23 C 7.149653 9.361673 5.079936 2.595355 8.136876 24 C 6.351262 8.513245 4.247550 3.509865 7.335797 25 C 5.541412 7.723348 2.868385 4.832663 6.656892 26 C 4.001423 4.279275 4.422365 11.313597 4.597191 27 C 4.343774 4.330981 5.190338 11.489885 4.673227 28 C 5.407668 4.864526 6.541474 12.805145 5.488103 29 C 6.101309 5.328127 7.210778 13.888576 6.167903 30 C 5.863509 5.282284 6.683045 13.752325 6.110260 31 C 4.881964 4.777094 5.351970 12.529900 5.373970 32 H 2.099048 2.151112 6.380552 9.615916 1.080750 33 H 3.231792 2.148228 6.121217 12.213040 3.147344 34 H 3.252166 4.995482 1.934763 8.132771 4.370273 35 H 5.106051 6.105090 3.316689 10.931868 6.142786 36 H 6.942058 8.962484 3.347690 7.717861 8.249498 37 H 6.879646 9.088934 4.065507 5.634823 8.096030 38 H 8.041451 10.281096 5.828102 3.490211 9.094626 39 H 6.614205 8.660519 4.887817 3.492648 7.475487 40 H 5.154975 7.220367 2.524850 5.646465 6.240602 41 H 4.134168 4.402946 4.941116 10.689947 4.475297 42 H 7.037905 6.035694 8.285589 14.891475 6.976677 43 H 6.662111 5.962747 7.441175 14.660994 6.884681 44 H 3.260863 3.971259 4.038614 10.877767 4.124569 45 H 2.517335 4.194791 2.735367 9.115620 3.752064 46 H 5.641578 6.902107 3.003007 9.652781 6.636840 47 H 6.653954 7.874209 3.486385 10.574996 7.729588 48 H 6.076756 6.861514 4.185441 11.332844 6.940292 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343317 1.553586 0.000000 14 C 4.761063 2.549750 1.563954 0.000000 15 C 5.837616 3.921412 2.559946 1.535497 0.000000 16 C 5.441427 2.967574 2.521358 1.506410 2.487575 17 C 7.218512 4.773864 4.810721 3.917152 4.684647 18 C 6.663149 4.354258 4.257295 3.669183 4.360300 19 C 10.320570 8.892726 8.892057 8.910692 9.277865 20 C 7.364732 5.317809 5.262686 4.931837 5.495663 21 C 8.333765 6.337644 6.493229 6.137939 6.787660 22 C 9.203470 7.409615 7.555668 7.334520 7.902957 23 C 9.205777 7.603737 7.590161 7.529054 7.943134 24 C 8.337585 6.779667 6.571975 6.589836 6.879532 25 C 7.374195 5.594039 5.324025 5.230307 5.568480 26 C 3.217938 2.512226 1.526222 2.538047 3.004126 27 C 3.598881 3.566864 2.532851 3.629333 3.682935 28 C 4.232845 4.701719 3.806331 4.779295 4.686425 29 C 4.541040 5.063389 4.350675 5.133843 5.128029 30 C 4.239548 4.382934 3.849012 4.427741 4.661054 31 C 3.582734 3.107835 2.563051 3.125054 3.626670 32 H 3.131149 4.459891 5.201371 6.633846 7.613418 33 H 1.080503 2.856354 3.533866 4.814183 5.835971 34 H 4.357535 2.650532 1.924607 2.493806 3.082592 35 H 4.878136 2.751528 2.166669 1.092228 2.154833 36 H 8.142976 5.731974 5.869755 4.953876 5.684595 37 H 8.572914 6.486236 6.781744 6.303529 7.067623 38 H 10.031690 8.262072 8.512150 8.264146 8.883644 39 H 8.590095 7.243197 6.917008 7.065321 7.216731 40 H 6.840589 5.127956 4.620610 4.608434 4.789496 41 H 3.899644 3.805987 2.724602 3.871231 3.833537 42 H 5.364647 6.107894 5.433514 6.185649 6.096200 43 H 4.897748 5.066032 4.698250 5.102187 5.374276 44 H 2.737968 1.090480 2.190019 2.810298 4.228792 45 H 3.309941 1.090374 2.180577 2.760250 4.196908 46 H 6.016411 4.218717 2.780142 2.168988 1.091969 47 H 6.795661 4.716252 3.511055 2.172041 1.092416 48 H 5.800365 4.242752 2.824391 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735407 6.614061 5.702772 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717051 3.035005 2.503598 3.719811 1.400103 22 C 5.972993 4.411785 3.775535 2.453635 2.420829 23 C 6.316696 5.203015 4.267147 1.435633 2.792488 24 C 5.538191 4.939117 3.764696 2.454220 2.420797 25 C 4.155487 3.756472 2.486749 3.720701 1.399683 26 C 3.866612 6.243179 5.749879 10.263726 6.751848 27 C 4.882790 7.242289 6.557765 10.505678 7.368160 28 C 6.138540 8.535951 7.911786 11.842144 8.749798 29 C 6.585627 8.990988 8.552686 12.886075 9.541930 30 C 5.873681 8.212567 7.955526 12.698470 9.081169 31 C 4.527069 6.846631 6.598055 11.454777 7.748059 32 H 6.802805 8.005330 7.101897 8.873166 7.178163 33 H 5.698869 7.611649 7.191977 11.227951 8.045574 34 H 2.460200 4.202806 3.182933 7.075777 3.778208 35 H 2.119956 4.266538 4.328864 9.791095 5.699074 36 H 3.490068 1.079748 2.208444 6.611021 2.939617 37 H 4.822922 2.753720 2.729042 4.585019 2.160864 38 H 6.859964 5.077693 4.648960 2.674670 3.403797 39 H 6.179714 5.875573 4.633400 2.675693 3.403840 40 H 3.777652 4.022562 2.686044 4.594348 2.150580 41 H 4.905039 7.145911 6.287212 9.748821 6.910655 42 H 7.650944 10.058865 9.630633 13.905060 10.613968 43 H 6.516825 8.770546 8.654113 13.589166 9.854770 44 H 3.358760 5.097511 4.952790 9.790367 6.060772 45 H 2.576696 3.927780 3.506632 8.031633 4.421955 46 H 2.771951 4.807618 4.203919 8.591811 5.104246 47 H 2.697759 4.501680 4.416735 9.467358 5.611222 48 H 3.440290 5.716856 5.413118 10.250986 6.539240 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788637 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407824 1.386157 0.000000 26 C 8.007729 9.045051 9.002078 7.908972 6.706093 27 C 8.682590 9.585819 9.343938 8.138460 7.062328 28 C 10.065804 10.969287 10.704893 9.479422 8.427519 29 C 10.820284 11.823437 11.686063 10.516188 9.382850 30 C 10.294250 11.397786 11.422890 10.347107 9.124377 31 C 8.937397 10.065223 10.150212 9.124861 7.869882 32 H 7.934027 8.366384 8.091707 7.344564 6.857620 33 H 9.044106 10.000936 10.060933 9.174066 8.127618 34 H 5.096712 5.982580 5.822331 4.712971 3.531783 35 H 6.793289 8.061559 8.386362 7.535072 6.162636 36 H 2.942408 4.261604 5.272022 5.280611 4.280610 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243836 9.032158 8.658305 7.400098 6.425758 42 H 11.898376 12.890434 12.725164 11.535708 10.424220 43 H 11.020690 12.176388 12.284977 11.255661 10.000233 44 H 6.998098 8.150589 8.471365 7.718926 6.494559 45 H 5.340386 6.428730 6.725355 6.024582 4.850978 46 H 6.463023 7.449948 7.320324 6.160271 4.928904 47 H 6.816726 7.973825 8.116450 7.143498 5.827416 48 H 7.844770 8.946905 8.939119 7.825567 6.543417 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393899 1.384247 32 H 5.569013 5.504476 6.286926 7.056172 7.107674 33 H 3.042098 3.525294 3.900273 3.889606 3.446306 34 H 3.197065 3.608708 4.993198 5.876813 5.635319 35 H 2.757494 4.039227 4.997819 5.054433 4.098318 36 H 7.296720 8.317399 9.605972 10.030517 9.207544 37 H 8.305229 9.120680 10.489328 11.129279 10.478949 38 H 10.016301 10.601820 11.986097 12.810041 12.338671 39 H 8.136851 8.182097 9.470287 10.599991 10.572420 40 H 5.901606 6.143135 7.486741 8.491133 8.323715 41 H 2.145776 1.081632 2.146208 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409950 3.868945 3.377690 2.162440 1.083413 44 H 2.749630 3.988854 4.923833 4.982589 4.054675 45 H 3.461236 4.469558 5.690295 6.120795 5.429627 46 H 3.332304 3.678650 4.771957 5.477855 5.250105 47 H 4.010974 4.743626 5.668211 5.992050 5.428104 48 H 2.669218 3.205926 3.957834 4.273117 3.878587 31 32 33 34 35 31 C 0.000000 32 H 6.412125 0.000000 33 H 2.986761 4.162024 0.000000 34 H 4.435334 5.005935 4.923280 0.000000 35 H 2.822686 7.125948 4.725420 3.495772 0.000000 36 H 7.844053 8.817874 8.541733 5.242700 5.211692 37 H 9.100155 8.391416 9.217681 5.626997 6.805715 38 H 10.991585 9.111943 10.833799 7.003215 8.928573 39 H 9.426384 7.393563 9.452166 4.998798 8.072903 40 H 7.127054 6.506791 7.553163 2.756900 5.623715 41 H 3.366901 5.161808 4.103429 3.168200 4.521881 42 H 3.386795 7.816415 4.651717 6.930081 6.061911 43 H 2.135448 7.901027 3.968654 6.556968 4.570899 44 H 2.818305 5.160007 2.703239 3.631388 2.566303 45 H 4.112559 4.600468 3.799747 2.536932 3.068872 46 H 4.259887 7.383614 6.171629 2.653762 3.061275 47 H 4.434645 8.582877 6.759365 3.896678 2.513797 48 H 3.079043 7.835393 5.638528 3.748028 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.727044 2.458060 0.000000 39 H 6.291074 4.956791 4.302383 0.000000 40 H 4.746653 4.297492 4.956272 2.472722 0.000000 41 H 8.221643 8.793492 10.070462 7.341203 5.461848 42 H 11.094487 12.212368 13.881505 11.578854 9.512850 43 H 9.716349 11.121564 13.085429 11.533480 9.241234 44 H 5.987810 7.000916 8.947009 8.243640 6.076240 45 H 4.833511 5.444987 7.240929 6.599617 4.559990 46 H 5.818581 6.900630 8.477168 6.381461 4.041128 47 H 5.393728 7.007613 8.908080 7.554437 5.156244 48 H 6.714694 8.126295 9.937622 8.086879 5.700806 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471387 5.979411 4.534686 0.000000 45 H 4.538831 7.175899 6.085586 1.772361 0.000000 46 H 3.518030 6.438083 6.084760 4.762071 4.408655 47 H 4.912247 6.911918 6.008891 4.910536 4.851415 48 H 3.563485 5.174688 4.577232 4.425578 4.754902 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321113 0.0729817 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5294241119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4869700255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000022 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 2248 204. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 3 cycles NFock= 3 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 0.000000081 0.000001473 0.000001031 2 9 0.000000450 0.000001723 0.000001223 3 9 -0.000001284 -0.000000075 -0.000000461 4 8 -0.000000452 -0.000000297 -0.000000187 5 7 0.000001485 -0.000000294 0.000000288 6 7 0.000001206 -0.000000756 -0.000000176 7 7 0.000001856 -0.000000967 -0.000000152 8 7 -0.000000116 0.000000201 0.000000086 9 7 -0.000000202 -0.000003003 -0.000001903 10 6 0.000001735 -0.000001713 -0.000000033 11 6 0.000001337 -0.000000559 0.000000262 12 6 0.000000907 0.000000446 0.000000439 13 6 -0.000000002 0.000000458 0.000000190 14 6 -0.000000474 0.000001039 0.000000437 15 6 -0.000001349 0.000001307 0.000000285 16 6 -0.000000421 0.000000778 0.000000403 17 6 0.000000131 0.000000952 0.000000547 18 6 -0.000000232 0.000000308 0.000000139 19 6 -0.000000260 -0.000002482 -0.000001402 20 6 -0.000000096 -0.000000464 -0.000000313 21 6 0.000000316 -0.000000677 -0.000000179 22 6 0.000000289 -0.000001183 -0.000000605 23 6 -0.000000065 -0.000001752 -0.000001185 24 6 -0.000000599 -0.000001637 -0.000001197 25 6 -0.000000407 -0.000000929 -0.000000800 26 6 -0.000000285 0.000000602 0.000000258 27 6 -0.000000725 0.000000131 -0.000000142 28 6 -0.000000747 0.000000304 -0.000000060 29 6 -0.000000531 0.000001009 0.000000381 30 6 -0.000000145 0.000001463 0.000000741 31 6 -0.000000109 0.000001165 0.000000776 32 1 0.000001916 -0.000001967 -0.000000520 33 1 0.000001500 0.000000105 0.000000517 34 1 -0.000000241 -0.000000305 -0.000000334 35 1 -0.000000205 0.000001532 0.000000864 36 1 0.000000329 0.000001032 0.000000669 37 1 0.000000717 -0.000000199 0.000000132 38 1 0.000000636 -0.000001340 -0.000000592 39 1 -0.000000889 -0.000002070 -0.000001551 40 1 -0.000000851 -0.000000908 -0.000000838 41 1 -0.000000883 -0.000000310 -0.000000501 42 1 -0.000000693 0.000001115 0.000000412 43 1 0.000000024 0.000001938 0.000001141 44 1 0.000001135 0.000000756 0.000000866 45 1 0.000001019 0.000000139 0.000000405 46 1 -0.000001648 0.000000763 -0.000000098 47 1 -0.000001645 0.000001692 0.000000425 48 1 -0.000001513 0.000001453 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003003 RMS 0.000000957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000320 RMS 0.000000089 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= -2.04D-10 DEPred=-1.39D-10 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00055 0.00118 0.00186 0.00261 Eigenvalues --- 0.00627 0.00754 0.00946 0.01092 0.01362 Eigenvalues --- 0.01518 0.01736 0.01788 0.01811 0.01880 Eigenvalues --- 0.01986 0.02004 0.02160 0.02170 0.02177 Eigenvalues --- 0.02196 0.02203 0.02219 0.02232 0.02247 Eigenvalues --- 0.02359 0.02403 0.02413 0.02516 0.02696 Eigenvalues --- 0.02791 0.02967 0.03252 0.03756 0.04334 Eigenvalues --- 0.04571 0.04684 0.05417 0.05448 0.05563 Eigenvalues --- 0.05762 0.05907 0.06429 0.06754 0.07103 Eigenvalues --- 0.07698 0.08111 0.08880 0.09329 0.10652 Eigenvalues --- 0.11778 0.12509 0.13872 0.14242 0.14964 Eigenvalues --- 0.15195 0.15445 0.15596 0.15776 0.15890 Eigenvalues --- 0.15921 0.15995 0.16049 0.16126 0.16358 Eigenvalues --- 0.17773 0.18707 0.18914 0.19147 0.19851 Eigenvalues --- 0.21421 0.21907 0.22178 0.22595 0.22865 Eigenvalues --- 0.23111 0.23488 0.24026 0.24525 0.24819 Eigenvalues --- 0.25085 0.25783 0.25978 0.27256 0.27708 Eigenvalues --- 0.28614 0.29183 0.30006 0.30772 0.30971 Eigenvalues --- 0.31606 0.32720 0.33768 0.34231 0.34361 Eigenvalues --- 0.34619 0.34741 0.34829 0.35143 0.35336 Eigenvalues --- 0.35440 0.35503 0.35569 0.35586 0.35695 Eigenvalues --- 0.35724 0.35900 0.35959 0.36277 0.37046 Eigenvalues --- 0.37651 0.38786 0.40555 0.41310 0.41915 Eigenvalues --- 0.42833 0.43654 0.43984 0.44590 0.45581 Eigenvalues --- 0.45622 0.46462 0.46813 0.47617 0.47923 Eigenvalues --- 0.48983 0.49740 0.50521 0.50731 0.52185 Eigenvalues --- 0.53096 0.53699 0.55265 0.57261 0.60430 Eigenvalues --- 0.62803 0.70474 1.27361 Eigenvalue 1 is 4.05D-12 Eigenvector: D14 D15 D16 D76 D74 1 0.27364 0.24130 0.22390 0.21798 0.16298 D13 D58 D6 D57 D9 1 0.16080 0.15491 -0.15139 0.15027 -0.15001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 99 98 97 96 95 RFO step: Lambda=-5.44319922D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.95690 0.20608 -0.17835 0.35874 -0.34337 Iteration 1 RMS(Cart)= 0.00022367 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 3.27641 0.00000 0.00000 -0.00001 -0.00001 3.27640 R2 3.24710 0.00000 0.00000 0.00001 0.00001 3.24711 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00001 0.00001 2.54007 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65276 R6 1.84019 0.00000 0.00000 0.00002 0.00002 1.84021 R7 2.55535 0.00000 0.00000 0.00001 0.00002 2.55536 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00001 0.00001 2.49439 R11 2.56899 0.00000 0.00000 -0.00002 -0.00002 2.56897 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 -0.00001 -0.00001 2.60706 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 -0.00001 -0.00001 2.04231 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 -0.00002 -0.00002 2.93583 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00001 0.00001 2.06051 R21 2.95545 0.00000 0.00000 -0.00002 -0.00002 2.95542 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 -0.00001 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00001 0.00001 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06436 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 -0.00001 -0.00001 2.78684 R32 2.71295 0.00000 0.00000 -0.00001 -0.00001 2.71295 R33 2.64581 0.00000 0.00000 -0.00001 -0.00001 2.64580 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64501 R35 2.61840 0.00000 0.00000 0.00001 0.00001 2.61841 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 -0.00001 -0.00001 2.64476 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 -0.00001 2.61732 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 2.61585 0.00000 0.00000 -0.00001 -0.00001 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 -0.00001 -0.00001 1.56307 A2 1.86212 0.00000 0.00000 -0.00002 -0.00002 1.86211 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11151 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 -0.00002 -0.00002 1.78791 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.00944 0.00000 0.00000 0.00002 0.00002 2.00946 A10 2.12260 0.00000 0.00000 -0.00002 -0.00002 2.12258 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15113 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00001 2.14431 A14 2.20985 0.00000 0.00000 -0.00001 -0.00001 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 -0.00001 0.00000 1.90191 A17 1.85913 0.00000 0.00000 -0.00001 -0.00001 1.85912 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00002 0.00002 1.91788 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 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0.00000 0.00000 2.14534 A41 2.15313 0.00000 0.00000 -0.00001 -0.00001 2.15312 A42 1.92599 0.00000 0.00000 0.00001 0.00000 1.92599 A43 2.11023 0.00000 0.00000 0.00001 0.00001 2.11024 A44 2.24674 0.00000 0.00000 -0.00001 -0.00001 2.24672 A45 1.99293 0.00000 0.00000 -0.00001 -0.00001 1.99293 A46 2.08171 0.00000 0.00000 0.00002 0.00002 2.08173 A47 2.20849 0.00000 0.00000 -0.00001 -0.00001 2.20847 A48 2.11354 0.00000 0.00000 -0.00001 -0.00001 2.11353 A49 2.09043 0.00000 0.00000 0.00001 0.00001 2.09044 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07921 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 -0.00001 -0.00001 2.09995 A53 2.07665 0.00000 0.00000 0.00001 0.00001 2.07666 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08822 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09190 0.00000 0.00000 0.00003 0.00003 2.09192 A58 2.09340 0.00000 0.00000 -0.00002 -0.00002 2.09338 A59 2.09788 0.00000 0.00000 -0.00001 -0.00001 2.09787 A60 2.08839 0.00000 0.00000 0.00001 0.00001 2.08839 A61 2.09505 0.00000 0.00000 -0.00001 -0.00001 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 -0.00001 -0.00001 2.09310 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 0.00000 0.00001 0.00001 2.10155 A72 2.06944 0.00000 0.00000 -0.00001 -0.00001 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00001 0.00001 2.13783 A75 2.06238 0.00000 0.00000 0.00000 -0.00001 2.06238 A76 2.10179 0.00000 0.00000 0.00001 0.00001 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 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0.00000 0.00000 0.00003 0.00004 0.00731 D86 3.13909 0.00000 0.00000 0.00004 0.00004 3.13913 D87 -3.11558 0.00000 0.00000 -0.00001 -0.00001 -3.11559 D88 0.01624 0.00000 0.00000 -0.00001 -0.00001 0.01622 D89 3.13853 0.00000 0.00000 -0.00003 -0.00003 3.13850 D90 0.00081 0.00000 0.00000 -0.00002 -0.00002 0.00080 D91 0.00669 0.00000 0.00000 -0.00003 -0.00003 0.00666 D92 -3.13103 0.00000 0.00000 -0.00002 -0.00002 -3.13105 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14105 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00441 0.00000 0.00000 -0.00002 -0.00002 -0.00443 D96 3.14008 0.00000 0.00000 -0.00001 -0.00001 3.14007 D97 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D98 -3.13550 0.00000 0.00000 0.00001 0.00001 -3.13549 D99 3.13865 0.00000 0.00000 0.00003 0.00003 3.13868 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 -0.00001 -0.00001 -3.10911 D102 0.02649 0.00000 0.00000 -0.00001 -0.00001 0.02649 D103 0.00151 0.00000 0.00000 -0.00001 -0.00001 0.00151 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13710 D105 -0.02297 0.00000 0.00000 -0.00001 -0.00001 -0.02298 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13955 0.00000 0.00000 0.00002 0.00002 3.13957 D110 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00011 D111 0.00400 0.00000 0.00000 0.00001 0.00001 0.00401 D112 -3.13567 0.00000 0.00000 0.00001 0.00001 -3.13566 D113 -3.14063 0.00000 0.00000 -0.00001 -0.00001 -3.14064 D114 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D115 -0.00096 0.00000 0.00000 -0.00001 -0.00001 -0.00097 D116 3.13984 0.00000 0.00000 -0.00001 -0.00001 3.13984 D117 0.00060 0.00000 0.00000 -0.00001 0.00000 0.00059 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14020 0.00000 0.00000 -0.00001 -0.00001 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00002 0.00002 3.13195 D122 0.00086 0.00000 0.00000 0.00001 0.00001 0.00087 D123 -0.00869 0.00000 0.00000 0.00002 0.00002 -0.00867 D124 -3.13976 0.00000 0.00000 0.00001 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001068 0.000006 NO RMS Displacement 0.000224 0.000004 NO Predicted change in Energy=-7.368771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992329 7.926404 6.674581 2 9 0 -2.012872 10.810096 2.836015 3 9 0 2.405741 9.477971 -0.005464 4 8 0 1.073217 8.394561 4.464538 5 7 0 1.118308 11.165406 5.086984 6 7 0 2.145192 10.902401 5.926563 7 7 0 2.710319 12.537792 4.470256 8 7 0 -0.510195 7.358377 6.485367 9 7 0 3.788111 4.283991 11.982123 10 6 0 3.070909 11.749907 5.517776 11 6 0 1.475778 12.135605 4.227359 12 6 0 -0.105521 10.395328 5.142936 13 6 0 -0.065128 9.168839 4.190209 14 6 0 -1.364539 8.317274 4.369886 15 6 0 -1.370760 7.101513 3.431995 16 6 0 -1.497819 7.857907 5.798340 17 6 0 -2.208557 7.236163 8.039062 18 6 0 -0.889995 7.008259 7.764609 19 6 0 2.997513 4.746802 11.270985 20 6 0 0.110648 6.431316 8.681499 21 6 0 -0.107686 6.401599 10.064148 22 6 0 0.833155 5.847050 10.916904 23 6 0 2.017891 5.319024 10.391250 24 6 0 2.251887 5.351557 9.012353 25 6 0 1.301697 5.904873 8.168306 26 6 0 0.059008 9.653604 2.748352 27 6 0 1.184475 9.329536 1.992933 28 6 0 1.307955 9.805341 0.697694 29 6 0 0.345570 10.605144 0.104043 30 6 0 -0.782890 10.934807 0.846399 31 6 0 -0.904623 10.458082 2.140249 32 1 0 4.038489 11.806039 5.995950 33 1 0 0.814125 12.512864 3.460958 34 1 0 0.913109 7.954635 5.318419 35 1 0 -2.220288 8.953461 4.133404 36 1 0 -2.756866 7.022445 8.944346 37 1 0 -1.010844 6.829596 10.485080 38 1 0 0.658722 5.829407 11.986517 39 1 0 3.171037 4.943109 8.608186 40 1 0 1.476940 5.926704 7.099224 41 1 0 1.959615 8.711405 2.425373 42 1 0 0.477166 10.960074 -0.910819 43 1 0 -1.567763 11.557299 0.433771 44 1 0 -0.945266 11.045805 4.896243 45 1 0 -0.213956 10.060026 6.174797 46 1 0 -0.489525 6.482600 3.613039 47 1 0 -2.265567 6.497510 3.598939 48 1 0 -1.362951 7.423500 2.388281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899960 0.000000 3 F 8.727515 5.419659 0.000000 4 O 4.651035 4.243918 4.788561 0.000000 5 N 5.468907 3.872647 5.517059 2.840256 0.000000 6 N 5.984163 5.181650 6.106212 3.094497 1.352240 7 N 7.657947 5.288120 5.430225 4.454941 2.190501 8 N 2.553320 5.243107 7.424705 2.768505 4.370466 9 N 9.349414 12.644870 13.137374 8.987854 10.100726 10 C 7.260870 5.824081 6.009186 4.044556 2.083236 11 C 6.608347 3.982900 5.083762 3.770109 1.344628 12 C 4.095752 3.021904 5.801207 2.419239 1.447034 13 C 4.035376 2.884662 4.878978 1.403778 2.488173 14 C 2.848527 2.997875 5.891172 2.440816 3.845856 15 C 3.718104 3.810655 5.632551 2.951464 5.044767 16 C 1.733797 4.213795 7.179591 2.945717 4.276646 17 C 1.718295 6.315297 9.541061 4.988902 5.934791 18 C 2.539874 6.325018 8.794054 4.082463 5.337118 19 C 8.192374 11.533265 12.243057 7.958441 9.108883 20 C 3.986411 7.606098 9.487512 4.750119 6.028891 21 C 4.704823 8.678161 10.824900 6.059873 6.997791 22 C 6.079090 9.901134 11.617002 6.941215 7.896467 23 C 6.761239 10.172536 11.204415 6.743682 7.945103 24 C 6.292600 9.280677 9.918265 5.597478 7.105939 25 C 4.975586 7.967490 8.988684 4.468629 6.099293 26 C 5.263949 2.374414 3.622361 2.357776 2.979406 27 C 6.429020 3.622965 2.346724 2.644879 3.598325 28 C 7.599081 4.075518 1.344149 4.029208 4.599087 29 C 7.841505 3.614958 2.350918 4.942678 5.073530 30 C 6.920970 2.342430 3.607688 4.794676 4.652987 31 C 5.597150 1.355072 4.064875 3.684059 3.643598 32 H 8.058816 6.898990 6.640989 4.772447 3.124754 33 H 6.771417 3.358851 4.874412 4.246731 2.133573 34 H 4.134297 4.783027 5.735175 0.973798 3.225635 35 H 2.847539 2.274496 6.229405 3.356962 4.116825 36 H 2.454468 7.225754 10.619850 6.051521 6.860054 37 H 4.432738 8.680819 11.346296 6.560438 7.243754 38 H 6.778217 10.755294 12.655896 7.958140 8.734281 39 H 7.115192 9.726891 9.764508 5.786466 7.438383 40 H 4.914619 7.362149 7.996921 3.632475 5.623319 41 H 6.572195 4.511517 2.587590 2.245948 3.716731 42 H 8.875745 4.501283 2.595322 5.985950 6.035467 43 H 7.359382 2.554841 4.506137 5.764093 5.387110 44 H 4.133233 2.332355 6.141179 3.360021 2.075819 45 H 3.538571 3.866028 6.737746 2.712116 2.044537 46 H 4.209708 4.653125 5.518005 2.612050 5.165880 47 H 3.468356 4.386833 6.610294 3.936437 5.954338 48 H 4.613042 3.477340 4.914662 3.344954 5.238464 6 7 8 9 10 6 N 0.000000 7 N 2.261571 0.000000 8 N 4.463569 6.423295 0.000000 9 N 9.119887 11.212270 7.625065 0.000000 10 C 1.319972 1.359443 5.748572 9.901619 0.000000 11 C 2.203679 1.320926 5.644873 11.275242 2.087673 12 C 2.436575 3.601611 3.344990 9.964100 3.473485 13 C 3.302374 4.373943 2.956959 9.971114 4.273064 14 C 4.628642 5.867479 2.474803 10.038094 5.724842 15 C 5.747307 6.876505 3.182708 10.375793 6.759177 16 C 4.749412 6.432228 1.302665 8.885556 6.008300 17 C 6.071168 8.064675 2.305068 7.760353 7.389420 18 C 5.268312 7.375009 1.379598 6.862487 6.574211 19 C 8.196383 10.345623 6.482784 1.159723 9.063569 20 C 5.632019 7.860147 2.463308 5.387844 6.860008 21 C 6.515541 8.768445 3.726273 4.831162 7.705671 22 C 7.223677 9.478873 4.871059 3.508506 8.306735 23 C 7.150086 9.362063 5.079971 2.595351 8.137312 24 C 6.351799 8.513682 4.247597 3.509874 7.336331 25 C 5.541857 7.723690 2.868433 4.832672 6.657315 26 C 4.001585 4.279363 4.422369 11.313774 4.597363 27 C 4.343998 4.331078 5.190311 11.490011 4.673473 28 C 5.407918 4.864683 6.541442 12.805265 5.488400 29 C 6.101535 5.328319 7.210764 13.888731 6.168181 30 C 5.863683 5.282463 6.683051 13.752518 6.110476 31 C 4.882106 4.777231 5.351990 12.530109 5.374138 32 H 2.099036 2.151102 6.380577 9.616556 1.080746 33 H 3.231801 2.148222 6.121243 12.213484 3.147329 34 H 3.252260 4.995466 1.934705 8.132909 4.370348 35 H 5.105997 6.105063 3.316691 10.931935 6.142750 36 H 6.941990 8.962513 3.347679 7.717768 8.249439 37 H 6.879562 9.088930 4.065460 5.634822 8.095942 38 H 8.041635 10.281325 5.828102 3.490187 9.094811 39 H 6.614879 8.661058 4.887878 3.492659 7.476173 40 H 5.155507 7.220746 2.524918 5.646479 6.241106 41 H 4.134396 4.402993 4.941072 10.690035 4.475537 42 H 7.038141 6.035904 8.285570 14.891621 6.976974 43 H 6.662259 5.962933 7.441184 14.661202 6.884874 44 H 3.260836 3.971246 4.038778 10.878266 4.124528 45 H 2.517299 4.194779 2.735529 9.116147 3.752028 46 H 5.641699 6.902114 3.002945 9.652648 6.636960 47 H 6.653998 7.874239 3.486242 10.574708 7.729656 48 H 6.076945 6.861642 4.185397 11.332774 6.940508 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 C 3.343272 1.553575 0.000000 14 C 4.761025 2.549714 1.563942 0.000000 15 C 5.837591 3.921399 2.559961 1.535498 0.000000 16 C 5.441412 2.967584 2.521355 1.506407 2.487542 17 C 7.218582 4.773953 4.810737 3.917145 4.684560 18 C 6.663234 4.354401 4.257328 3.669177 4.360204 19 C 10.320985 8.893123 8.892219 8.910721 9.277728 20 C 7.364907 5.318040 5.262757 4.931838 5.495546 21 C 8.333923 6.337839 6.493272 6.137924 6.787539 22 C 9.203743 7.409902 7.555767 7.334529 7.902834 23 C 9.206150 7.604113 7.590319 7.529088 7.943013 24 C 8.337974 6.780073 6.572159 6.589880 6.879412 25 C 7.374508 5.594399 5.324184 5.230343 5.568358 26 C 3.217923 2.512222 1.526224 2.538038 3.004126 27 C 3.598825 3.566864 2.532855 3.629331 3.682962 28 C 4.232828 4.701721 3.806331 4.779284 4.686428 29 C 4.541081 5.063393 4.350678 5.133832 5.128010 30 C 4.239622 4.382933 3.849012 4.427725 4.661013 31 C 3.582795 3.107834 2.563053 3.125038 3.626631 32 H 3.131136 4.459883 5.201461 6.633873 7.613567 33 H 1.080501 2.856354 3.533751 4.814114 5.835862 34 H 4.357467 2.650544 1.924603 2.493772 3.082608 35 H 4.878092 2.751432 2.166641 1.092229 2.154851 36 H 8.143073 5.732075 5.869776 4.953872 5.684502 37 H 8.572985 6.486336 6.781727 6.303482 7.067495 38 H 10.031961 8.262342 8.512237 8.264148 8.883518 39 H 8.590550 7.243651 6.917230 7.065383 7.216618 40 H 6.840910 5.128337 4.620798 4.608483 4.789377 41 H 3.899538 3.805986 2.724606 3.871235 3.833593 42 H 5.364697 6.107898 5.433516 6.185637 6.096175 43 H 4.897846 5.066021 4.698243 5.102162 5.374215 44 H 2.737978 1.090482 2.190006 2.810288 4.228772 45 H 3.309946 1.090377 2.180585 2.760205 4.196899 46 H 6.016334 4.218707 2.780129 2.168985 1.091973 47 H 6.795637 4.716218 3.511058 2.172039 1.092415 48 H 5.800390 4.242761 2.824447 2.173843 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431573 0.000000 18 C 2.226559 1.365969 0.000000 19 C 7.735427 6.614032 5.702769 0.000000 20 C 3.596517 2.537561 1.474733 4.228122 0.000000 21 C 4.717035 3.034985 2.503582 3.719821 1.400096 22 C 5.972996 4.411759 3.775528 2.453644 2.420830 23 C 6.316721 5.202987 4.267149 1.435629 2.792493 24 C 5.538228 4.939089 3.764697 2.454202 2.420795 25 C 4.155522 3.756450 2.486753 3.720691 1.399681 26 C 3.866609 6.243195 5.749895 10.263859 6.751892 27 C 4.882777 7.242275 6.557743 10.505750 7.368154 28 C 6.138522 8.535937 7.911760 11.842209 8.749785 29 C 6.585621 8.991002 8.552688 12.886177 9.541948 30 C 5.873683 8.212605 7.955557 12.698616 9.081224 31 C 4.527077 6.846678 6.598100 11.454943 7.748134 32 H 6.802758 8.005227 7.101887 8.873694 7.178284 33 H 5.698866 7.611781 7.192087 11.228332 8.045754 34 H 2.460133 4.202724 3.182868 7.075872 3.778194 35 H 2.119955 4.266545 4.328873 9.791143 5.699092 36 H 3.490064 1.079749 2.208436 6.610951 2.939584 37 H 4.822872 2.753691 2.729008 4.585042 2.160850 38 H 6.859958 5.077662 4.648949 2.674689 3.403795 39 H 6.179765 5.875545 4.633405 2.675658 3.403839 40 H 3.777702 4.022545 2.686052 4.594334 2.150577 41 H 4.905019 7.145872 6.287163 9.748854 6.910615 42 H 7.650936 10.058876 9.630629 13.905151 10.613979 43 H 6.516824 8.770592 8.654151 13.589328 9.854836 44 H 3.358837 5.097703 4.953015 9.790826 6.061075 45 H 2.576694 3.927864 3.506824 8.032123 4.422268 46 H 2.771942 4.807557 4.203834 8.591657 5.104128 47 H 2.697680 4.501505 4.416544 9.467062 5.610988 48 H 3.440262 5.716771 5.413042 10.250893 6.539153 21 22 23 24 25 21 C 0.000000 22 C 1.385604 0.000000 23 C 2.407705 1.399544 0.000000 24 C 2.788628 2.426031 1.398989 0.000000 25 C 2.413983 2.788847 2.407828 1.386159 0.000000 26 C 8.007759 9.045131 9.002206 7.909111 6.706203 27 C 8.682568 9.585843 9.344009 8.138546 7.062384 28 C 10.065781 10.969310 10.704956 9.479491 8.427557 29 C 10.820301 11.823500 11.686160 10.516283 9.382913 30 C 10.294308 11.397892 11.423028 10.347239 9.124475 31 C 8.937468 10.065345 10.150371 9.125019 7.870008 32 H 7.934038 8.366570 8.092147 7.345133 6.858055 33 H 9.044303 10.001229 10.061279 9.174392 8.127878 34 H 5.096654 5.982586 5.822422 4.713119 3.531908 35 H 6.793291 8.061586 8.386413 7.535131 6.162686 36 H 2.942373 4.261547 5.271952 5.280539 4.280553 37 H 1.084463 2.133589 3.385834 3.872846 3.401529 38 H 2.147158 1.083887 2.157014 3.407663 3.872706 39 H 3.872601 3.407782 2.156473 1.083982 2.147771 40 H 3.395194 3.872401 3.391068 2.142756 1.083570 41 H 8.243774 9.032139 8.658339 7.400155 6.425787 42 H 11.898388 12.890491 12.725252 11.535789 10.424270 43 H 11.020764 12.176511 12.285129 11.255800 10.000337 44 H 6.998387 8.150962 8.471801 7.719366 6.494953 45 H 5.340639 6.429088 6.725824 6.025096 4.851450 46 H 6.462907 7.449822 7.320190 6.160129 4.928762 47 H 6.816492 7.973567 8.116177 7.143223 5.827151 48 H 7.844674 8.946815 8.939040 7.825493 6.543337 26 27 28 29 30 26 C 0.000000 27 C 1.393684 0.000000 28 C 2.405845 1.385382 0.000000 29 C 2.824874 2.428754 1.385024 0.000000 30 C 2.442887 2.786030 2.381059 1.390393 0.000000 31 C 1.394833 2.379002 2.720760 2.393897 1.384244 32 H 5.569214 5.504780 6.287299 7.056512 7.107927 33 H 3.041936 3.525030 3.900022 3.889449 3.446250 34 H 3.197067 3.608719 4.993208 5.876821 5.635318 35 H 2.757492 4.039240 4.997830 5.054447 4.098323 36 H 7.296745 8.317390 9.605964 10.030543 9.207600 37 H 8.305213 9.120618 10.489271 11.129265 10.478973 38 H 10.016379 10.601841 11.986120 12.810110 12.338784 39 H 8.137024 8.182221 9.470389 10.600111 10.572574 40 H 5.901729 6.143207 7.486786 8.491192 8.323806 41 H 2.145778 1.081634 2.146214 3.402934 3.867559 42 H 3.907844 3.404514 2.147308 1.083161 2.162451 43 H 3.409945 3.868945 3.377687 2.162444 1.083413 44 H 2.749587 3.988808 4.923776 4.982532 4.054618 45 H 3.461245 4.469587 5.690320 6.120807 5.429618 46 H 3.332243 3.678595 4.771874 5.477756 5.250001 47 H 4.010995 4.743671 5.668248 5.992078 5.428113 48 H 2.669266 3.206034 3.957902 4.273131 3.878549 31 32 33 34 35 31 C 0.000000 32 H 6.412315 0.000000 33 H 2.986720 4.162009 0.000000 34 H 4.435332 5.006033 4.923151 0.000000 35 H 2.822682 7.125909 4.725379 3.495725 0.000000 36 H 7.844115 8.817746 8.541910 5.242617 5.211708 37 H 9.100187 8.391247 9.217827 5.626871 6.805684 38 H 10.991710 9.112071 10.834109 7.003201 8.928594 39 H 9.426566 7.394326 9.452523 4.999009 8.072979 40 H 7.127177 6.507328 7.553397 2.757113 5.623774 41 H 3.366903 5.162122 4.103130 3.168216 4.521897 42 H 3.386790 7.816786 4.651573 6.930088 6.061926 43 H 2.135439 7.901252 3.968672 6.556959 4.570892 44 H 2.818258 5.159955 2.703288 3.631408 2.566225 45 H 4.112548 4.600417 3.799775 2.536992 3.068737 46 H 4.259798 7.383778 6.171444 2.653788 3.061286 47 H 4.434646 8.582963 6.759292 3.896640 2.513841 48 H 3.079005 7.835655 5.638433 3.748102 2.474118 36 37 38 39 40 36 H 0.000000 37 H 2.336588 0.000000 38 H 4.726985 2.458077 0.000000 39 H 6.290999 4.956783 4.302368 0.000000 40 H 4.746602 4.297476 4.956267 2.472730 0.000000 41 H 8.221604 8.793389 10.070437 7.341306 5.461905 42 H 11.094510 12.212351 13.881570 11.578958 9.512893 43 H 9.716417 11.121607 13.085562 11.533638 9.241324 44 H 5.988025 7.001129 8.947378 8.244111 6.076627 45 H 4.833600 5.445112 7.241256 6.600181 4.560486 46 H 5.818513 6.900516 8.477043 6.381320 4.040976 47 H 5.393543 7.007391 8.907821 7.554163 5.155983 48 H 6.714599 8.126183 9.937527 8.086817 5.700734 41 42 43 44 45 41 H 0.000000 42 H 4.287697 0.000000 43 H 4.950555 2.519193 0.000000 44 H 4.471349 5.979351 4.534621 0.000000 45 H 4.538873 7.175910 6.085557 1.772364 0.000000 46 H 3.518012 6.437978 6.084646 4.762053 4.408687 47 H 4.912306 6.911945 6.008884 4.910517 4.851357 48 H 3.563639 5.174692 4.577155 4.425543 4.754910 46 47 48 46 H 0.000000 47 H 1.776160 0.000000 48 H 1.774317 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321095 0.0729786 0.0655292 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5163506366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4738969060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000145 0.000063 -0.000084 Rot= 1.000000 -0.000003 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1283 225. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3061 1661. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000001406 0.000001394 0.000004551 2 9 0.000001166 0.000001924 0.000002077 3 9 -0.000005374 0.000001657 0.000002334 4 8 -0.000004843 -0.000003746 0.000005948 5 7 0.000002802 0.000000013 0.000003559 6 7 -0.000003382 0.000008866 -0.000007866 7 7 0.000000516 0.000002504 -0.000001190 8 7 0.000002347 0.000000124 -0.000002151 9 7 0.000000972 -0.000001310 -0.000005751 10 6 0.000008447 -0.000013284 0.000004944 11 6 -0.000000712 -0.000002825 0.000000952 12 6 0.000000705 0.000004746 0.000001438 13 6 0.000004114 -0.000000888 -0.000001743 14 6 -0.000004588 -0.000000740 0.000002253 15 6 0.000002284 0.000003510 -0.000000171 16 6 0.000000738 -0.000000489 0.000001015 17 6 -0.000002219 0.000000410 0.000001237 18 6 -0.000003460 0.000002496 -0.000000373 19 6 -0.000003820 -0.000006014 0.000009031 20 6 0.000000345 -0.000002649 -0.000001566 21 6 0.000000592 -0.000005613 0.000005812 22 6 -0.000006660 0.000003285 0.000002107 23 6 0.000004997 -0.000000431 -0.000009464 24 6 -0.000002362 -0.000001218 -0.000005531 25 6 0.000003612 0.000001858 -0.000001055 26 6 0.000000627 -0.000000061 0.000001555 27 6 -0.000002528 0.000000042 0.000001053 28 6 0.000007090 -0.000002868 -0.000003033 29 6 -0.000001594 0.000001649 0.000000638 30 6 -0.000001049 0.000002518 -0.000000472 31 6 -0.000001115 0.000000527 0.000002011 32 1 0.000004370 -0.000000086 0.000000824 33 1 -0.000000457 0.000000693 0.000000340 34 1 0.000003482 0.000000967 -0.000006897 35 1 -0.000000974 -0.000001425 0.000000021 36 1 -0.000000664 0.000001410 -0.000000172 37 1 0.000002658 0.000000012 0.000001917 38 1 0.000000623 -0.000000527 -0.000000140 39 1 -0.000000529 -0.000002553 -0.000002784 40 1 -0.000000815 -0.000001496 -0.000001511 41 1 -0.000001732 0.000000376 -0.000001543 42 1 -0.000000259 0.000001155 -0.000000472 43 1 0.000000195 0.000001942 0.000000134 44 1 0.000001019 0.000000109 0.000002278 45 1 0.000001340 -0.000000170 -0.000002334 46 1 -0.000003577 0.000001599 -0.000000296 47 1 -0.000002254 0.000000925 -0.000000012 48 1 -0.000001481 0.000001681 -0.000001504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013284 RMS 0.000003199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007416 RMS 0.000001993 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= 3.76D-09 DEPred=-7.37D-11 R=-5.10D+01 Trust test=-5.10D+01 RLast= 6.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00148 0.00166 0.00284 0.00341 Eigenvalues --- 0.00401 0.00618 0.00752 0.01022 0.01317 Eigenvalues --- 0.01403 0.01502 0.01676 0.01872 0.01957 Eigenvalues --- 0.01979 0.02087 0.02161 0.02163 0.02172 Eigenvalues --- 0.02186 0.02193 0.02217 0.02224 0.02236 Eigenvalues --- 0.02302 0.02359 0.02391 0.02448 0.02640 Eigenvalues --- 0.02762 0.03170 0.03643 0.03871 0.04480 Eigenvalues --- 0.04757 0.04928 0.05248 0.05289 0.05508 Eigenvalues --- 0.05546 0.06020 0.06291 0.06488 0.06719 Eigenvalues --- 0.07198 0.07554 0.08423 0.09158 0.09437 Eigenvalues --- 0.11342 0.12340 0.13307 0.13809 0.14459 Eigenvalues --- 0.15027 0.15237 0.15446 0.15719 0.15793 Eigenvalues --- 0.15826 0.15945 0.16003 0.16018 0.16124 Eigenvalues --- 0.17332 0.18289 0.18543 0.19223 0.20507 Eigenvalues --- 0.21230 0.21962 0.22340 0.22418 0.22676 Eigenvalues --- 0.23461 0.23578 0.23630 0.24193 0.24575 Eigenvalues --- 0.24812 0.25233 0.25579 0.26225 0.27372 Eigenvalues --- 0.27921 0.28503 0.29183 0.29884 0.30622 Eigenvalues --- 0.31333 0.31976 0.33323 0.33760 0.34022 Eigenvalues --- 0.34450 0.34706 0.34846 0.35031 0.35211 Eigenvalues --- 0.35348 0.35426 0.35500 0.35572 0.35673 Eigenvalues --- 0.35681 0.35786 0.36020 0.36309 0.36639 Eigenvalues --- 0.37089 0.38008 0.38808 0.39713 0.41728 Eigenvalues --- 0.42226 0.42997 0.43844 0.43884 0.45124 Eigenvalues --- 0.45590 0.46201 0.46830 0.47592 0.47846 Eigenvalues --- 0.48240 0.49202 0.49883 0.50444 0.52013 Eigenvalues --- 0.52372 0.53305 0.54232 0.55834 0.59896 Eigenvalues --- 0.62021 0.64716 1.26687 Eigenvalue 1 is 3.46D-10 Eigenvector: D76 D75 D74 D73 D19 1 0.34878 0.33702 0.32101 0.30925 -0.25566 D18 D17 D65 D67 D63 1 -0.23903 -0.20940 -0.19220 -0.18972 -0.18602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 100 99 98 97 96 RFO step: Lambda=-2.10164393D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00912 0.37024 0.19029 0.13610 0.29424 Iteration 1 RMS(Cart)= 0.00022063 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 3.27640 0.00000 0.00001 0.00000 0.00001 3.27641 R2 3.24711 0.00000 -0.00001 0.00000 -0.00001 3.24710 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54007 -0.00001 -0.00001 0.00000 -0.00002 2.54006 R5 2.65276 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84021 -0.00001 -0.00002 0.00000 -0.00002 1.84019 R7 2.55536 0.00000 -0.00001 0.00000 -0.00002 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49439 0.00000 -0.00001 0.00000 -0.00001 2.49438 R11 2.56897 0.00001 0.00002 0.00000 0.00002 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60706 0.00000 0.00001 0.00000 0.00001 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04231 0.00000 0.00001 0.00000 0.00001 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93583 0.00000 0.00002 0.00000 0.00002 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 -0.00001 0.00000 -0.00001 2.06051 R21 2.95542 0.00000 0.00002 0.00000 0.00002 2.95545 R22 2.88415 0.00000 0.00000 0.00000 -0.00001 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00001 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06353 0.00000 -0.00001 0.00000 -0.00001 2.06352 R27 2.06436 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78684 0.00000 0.00001 0.00000 0.00001 2.78685 R32 2.71295 0.00000 0.00001 0.00000 0.00001 2.71295 R33 2.64580 0.00001 0.00001 0.00000 0.00001 2.64581 R34 2.64501 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61841 -0.00001 -0.00001 0.00000 -0.00001 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64476 0.00001 0.00001 0.00000 0.00001 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00001 2.61732 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 2.61584 0.00000 0.00001 0.00000 0.00001 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00001 0.00000 0.00001 1.56307 A2 1.86211 0.00001 0.00002 0.00000 0.00002 1.86212 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11151 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78791 0.00001 0.00002 0.00000 0.00002 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00946 -0.00001 -0.00002 0.00000 -0.00002 2.00944 A10 2.12258 0.00000 0.00002 0.00000 0.00002 2.12260 A11 2.15113 0.00000 0.00000 0.00000 -0.00001 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 -0.00001 2.14431 A14 2.20985 0.00000 0.00001 0.00000 0.00001 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00001 0.00000 0.00001 1.90191 A17 1.85912 0.00000 0.00001 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00001 1.93073 A19 1.91788 0.00000 -0.00002 0.00000 -0.00002 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91419 0.00000 0.00001 0.00000 0.00001 1.91420 A22 1.92941 0.00000 -0.00002 0.00000 -0.00002 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91538 0.00000 0.00002 0.00000 0.00002 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A27 1.94369 0.00000 -0.00003 0.00000 -0.00003 1.94366 A28 1.92676 0.00000 -0.00001 0.00000 -0.00001 1.92675 A29 1.88488 0.00000 0.00002 0.00000 0.00003 1.88490 A30 1.91494 0.00001 0.00004 0.00000 0.00004 1.91498 A31 1.90261 0.00000 -0.00002 0.00000 -0.00002 1.90259 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92221 0.00000 0.00001 0.00000 0.00001 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89625 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89112 0.00000 0.00000 0.00000 -0.00001 1.89111 A39 1.98464 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15312 0.00000 0.00001 0.00000 0.00001 2.15313 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11024 0.00000 -0.00001 0.00000 -0.00001 2.11023 A44 2.24672 0.00000 0.00001 0.00000 0.00002 2.24674 A45 1.99293 0.00000 0.00001 0.00000 0.00000 1.99293 A46 2.08173 -0.00001 -0.00002 0.00000 -0.00002 2.08171 A47 2.20847 0.00000 0.00001 0.00000 0.00002 2.20849 A48 2.11353 0.00000 0.00001 0.00000 0.00001 2.11354 A49 2.09044 0.00000 -0.00001 0.00000 -0.00001 2.09043 A50 2.07921 0.00000 0.00000 0.00000 0.00000 2.07921 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09995 0.00000 0.00001 0.00000 0.00002 2.09997 A53 2.07666 0.00000 -0.00001 0.00000 -0.00002 2.07664 A54 2.08822 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09192 -0.00001 -0.00003 0.00000 -0.00003 2.09189 A58 2.09338 0.00000 0.00002 0.00000 0.00002 2.09340 A59 2.09787 0.00000 0.00001 0.00000 0.00001 2.09788 A60 2.08839 0.00000 -0.00001 0.00000 -0.00001 2.08839 A61 2.09505 0.00000 0.00001 0.00000 0.00001 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09202 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09310 0.00000 0.00001 0.00000 0.00001 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 -0.00001 0.00000 -0.00001 2.10155 A72 2.06944 0.00000 0.00001 0.00000 0.00001 2.06945 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13783 0.00000 -0.00001 0.00000 -0.00001 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 -0.00001 0.00000 -0.00001 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08148 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 -0.00001 0.00000 -0.00001 2.11863 A80 2.08307 0.00000 0.00001 0.00000 0.00001 2.08308 A81 2.08403 0.00000 -0.00001 0.00000 -0.00001 2.08402 A82 2.05148 0.00000 0.00001 0.00000 0.00001 2.05148 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14099 0.00001 0.00008 0.00000 0.00007 3.14106 A85 3.14244 0.00000 -0.00004 0.00000 -0.00004 3.14240 D1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D2 3.12791 0.00000 0.00007 0.00000 0.00007 3.12797 D3 0.00814 0.00000 0.00001 0.00000 0.00001 0.00816 D4 -3.11253 0.00000 -0.00001 0.00000 -0.00001 -3.11253 D5 1.25274 0.00000 -0.00007 0.00000 -0.00008 1.25267 D6 -0.86156 0.00000 -0.00009 0.00000 -0.00009 -0.86165 D7 -2.96199 0.00000 -0.00008 0.00000 -0.00008 -2.96207 D8 0.00544 0.00000 -0.00002 0.00000 -0.00002 0.00543 D9 3.08597 0.00000 -0.00010 -0.00001 -0.00011 3.08586 D10 -0.00664 0.00000 0.00000 0.00000 0.00000 -0.00664 D11 -3.14159 0.00000 0.00002 0.00000 0.00002 -3.14157 D12 -3.08055 0.00000 0.00010 0.00001 0.00010 -3.08045 D13 0.06768 0.00000 0.00012 0.00001 0.00012 0.06781 D14 -1.58932 0.00000 0.00017 0.00000 0.00017 -1.58915 D15 2.55207 0.00000 0.00016 -0.00001 0.00015 2.55223 D16 0.50785 0.00000 0.00015 -0.00001 0.00015 0.50800 D17 1.47789 0.00000 0.00007 -0.00001 0.00006 1.47795 D18 -0.66390 0.00000 0.00006 -0.00001 0.00004 -0.66386 D19 -2.70812 0.00000 0.00005 -0.00002 0.00004 -2.70809 D20 -0.00270 0.00000 0.00003 0.00000 0.00003 -0.00267 D21 3.13205 0.00000 -0.00003 0.00000 -0.00003 3.13202 D22 -0.00109 0.00000 -0.00003 0.00000 -0.00003 -0.00112 D23 -3.13572 0.00000 0.00004 0.00000 0.00004 -3.13568 D24 0.00458 0.00000 0.00001 0.00000 0.00002 0.00460 D25 3.13923 0.00000 -0.00001 0.00000 -0.00001 3.13922 D26 -0.00829 0.00000 0.00000 0.00000 -0.00001 -0.00829 D27 -3.13605 0.00000 -0.00008 0.00000 -0.00008 -3.13613 D28 0.01497 0.00000 0.00002 0.00000 0.00001 0.01499 D29 -3.13679 0.00000 0.00005 0.00000 0.00005 -3.13674 D30 0.94587 0.00000 0.00006 0.00000 0.00005 0.94592 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0.00004 -0.00001 0.00003 -2.84779 D69 -0.01462 0.00000 -0.00002 0.00000 -0.00002 -0.01463 D70 3.13802 0.00000 -0.00006 0.00000 -0.00006 3.13796 D71 3.10397 0.00000 0.00001 0.00000 0.00000 3.10397 D72 -0.02658 0.00000 -0.00003 0.00000 -0.00004 -0.02662 D73 2.83216 0.00000 0.00007 0.00001 0.00008 2.83224 D74 -0.30757 0.00000 0.00012 0.00001 0.00013 -0.30744 D75 -0.32099 0.00000 0.00011 0.00002 0.00012 -0.32086 D76 2.82248 0.00000 0.00016 0.00001 0.00017 2.82265 D77 3.13182 0.00000 0.00007 0.00000 0.00007 3.13188 D78 -0.02871 0.00000 0.00002 0.00000 0.00002 -0.02870 D79 -0.01163 0.00000 0.00001 0.00001 0.00002 -0.01161 D80 3.11102 0.00000 -0.00004 0.00000 -0.00003 3.11099 D81 -3.13549 0.00000 -0.00003 0.00001 -0.00002 -3.13551 D82 0.00004 0.00000 -0.00006 0.00000 -0.00006 -0.00003 D83 0.00794 0.00000 0.00002 0.00000 0.00002 0.00796 D84 -3.13973 0.00000 -0.00001 -0.00001 -0.00002 -3.13974 D85 0.00731 0.00000 -0.00004 -0.00001 -0.00004 0.00727 D86 3.13913 0.00000 -0.00004 0.00000 -0.00004 3.13909 D87 -3.11559 0.00000 0.00001 0.00000 0.00001 -3.11559 D88 0.01622 0.00000 0.00001 0.00000 0.00001 0.01624 D89 3.13850 0.00000 0.00003 0.00000 0.00004 3.13854 D90 0.00080 0.00000 0.00002 0.00000 0.00002 0.00082 D91 0.00666 0.00000 0.00003 0.00000 0.00003 0.00669 D92 -3.13105 0.00000 0.00002 0.00000 0.00002 -3.13103 D93 3.14105 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00443 0.00000 0.00002 0.00000 0.00002 -0.00441 D96 3.14007 0.00000 0.00001 0.00000 0.00001 3.14008 D97 0.00001 0.00000 -0.00004 0.00000 -0.00004 -0.00004 D98 -3.13549 0.00000 -0.00001 0.00000 0.00000 -3.13550 D99 3.13868 0.00000 -0.00003 0.00000 -0.00004 3.13864 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10911 0.00000 0.00001 0.00000 0.00001 -3.10910 D102 0.02649 0.00000 0.00001 0.00000 0.00000 0.02649 D103 0.00151 0.00000 0.00001 0.00000 0.00001 0.00152 D104 3.13710 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02298 0.00000 0.00001 0.00000 0.00001 -0.02297 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13279 D108 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D109 3.13957 0.00000 -0.00002 0.00000 -0.00001 3.13955 D110 -0.00011 0.00000 -0.00001 0.00000 -0.00001 -0.00013 D111 0.00401 0.00000 -0.00001 0.00000 -0.00001 0.00401 D112 -3.13566 0.00000 -0.00001 0.00000 0.00000 -3.13567 D113 -3.14064 0.00000 0.00001 0.00000 0.00001 -3.14063 D114 0.00016 0.00000 0.00001 0.00000 0.00001 0.00017 D115 -0.00097 0.00000 0.00001 0.00000 0.00001 -0.00096 D116 3.13984 0.00000 0.00001 0.00000 0.00000 3.13984 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00001 0.00000 0.00001 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13195 0.00000 -0.00002 0.00000 -0.00002 3.13193 D122 0.00087 0.00000 -0.00001 0.00000 -0.00001 0.00086 D123 -0.00867 0.00000 -0.00002 0.00000 -0.00002 -0.00869 D124 -3.13975 0.00000 -0.00001 0.00000 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001094 0.000006 NO RMS Displacement 0.000221 0.000004 NO Predicted change in Energy=-3.660164D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992414 7.926288 6.674484 2 9 0 -2.012825 10.810195 2.836188 3 9 0 2.405681 9.478116 -0.005479 4 8 0 1.073160 8.394360 4.464426 5 7 0 1.118372 11.165207 5.087064 6 7 0 2.145366 10.901991 5.926428 7 7 0 2.710395 12.537560 4.470296 8 7 0 -0.510279 7.358254 6.485304 9 7 0 3.788272 4.284530 11.982188 10 6 0 3.071104 11.749460 5.517626 11 6 0 1.475781 12.135513 4.227536 12 6 0 -0.105464 10.395140 5.143027 13 6 0 -0.065148 9.168720 4.190191 14 6 0 -1.364590 8.317167 4.369811 15 6 0 -1.370786 7.101466 3.431843 16 6 0 -1.497896 7.857762 5.798253 17 6 0 -2.208662 7.236089 8.038991 18 6 0 -0.890093 7.008186 7.764560 19 6 0 2.997586 4.747222 11.271071 20 6 0 0.110577 6.431336 8.681486 21 6 0 -0.107793 6.401582 10.064135 22 6 0 0.833111 5.847193 10.916913 23 6 0 2.017933 5.319318 10.391283 24 6 0 2.251956 5.351866 9.012390 25 6 0 1.301720 5.905072 8.168324 26 6 0 0.058986 9.653601 2.748375 27 6 0 1.184424 9.329544 1.992911 28 6 0 1.307921 9.805463 0.697714 29 6 0 0.345561 10.605365 0.104150 30 6 0 -0.782879 10.935013 0.846548 31 6 0 -0.904615 10.458180 2.140360 32 1 0 4.038763 11.805460 5.995665 33 1 0 0.814022 12.512959 3.461315 34 1 0 0.913096 7.954421 5.318297 35 1 0 -2.220339 8.953352 4.133329 36 1 0 -2.756990 7.022411 8.944272 37 1 0 -1.011007 6.829466 10.485060 38 1 0 0.658668 5.829549 11.986525 39 1 0 3.171163 4.943527 8.608239 40 1 0 1.476986 5.926918 7.099246 41 1 0 1.959539 8.711337 2.425281 42 1 0 0.477163 10.960381 -0.910683 43 1 0 -1.567724 11.557577 0.433973 44 1 0 -0.945221 11.045646 4.896452 45 1 0 -0.213834 10.059734 6.174857 46 1 0 -0.489600 6.482498 3.612915 47 1 0 -2.265635 6.497489 3.598669 48 1 0 -1.362877 7.423522 2.388148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899902 0.000000 3 F 8.727514 5.419658 0.000000 4 O 4.651058 4.243905 4.788547 0.000000 5 N 5.468917 3.872580 5.517013 2.840302 0.000000 6 N 5.984244 5.181560 6.105956 3.094396 1.352232 7 N 7.657957 5.287997 5.430066 4.454961 2.190501 8 N 2.553320 5.243052 7.424749 2.768527 4.370408 9 N 9.349428 12.644618 13.137315 8.987729 10.100238 10 C 7.260937 5.823974 6.008867 4.044466 2.083242 11 C 6.608320 3.982800 5.083786 3.770205 1.344628 12 C 4.095738 3.021887 5.801197 2.419251 1.447035 13 C 4.035373 2.884651 4.878971 1.403775 2.488184 14 C 2.848528 2.997899 5.891172 2.440807 3.845892 15 C 3.718162 3.810734 5.632525 2.951385 5.044765 16 C 1.733799 4.213768 7.179607 2.945736 4.276662 17 C 1.718290 6.315200 9.541086 4.988934 5.934727 18 C 2.539868 6.324923 8.794099 4.082490 5.337016 19 C 8.192385 11.533045 12.243051 7.958357 9.108453 20 C 3.986413 7.605969 9.487556 4.750119 6.028685 21 C 4.704837 8.678032 10.824959 6.059914 6.997630 22 C 6.079102 9.900953 11.617023 6.941202 7.896188 23 C 6.761247 10.172325 11.204400 6.743598 7.944706 24 C 6.292604 9.280474 9.918242 5.597348 7.105499 25 C 4.975586 7.967316 8.988683 4.468519 6.098918 26 C 5.263932 2.374410 3.622359 2.357767 2.979382 27 C 6.429015 3.622961 2.346722 2.644869 3.598306 28 C 7.599076 4.075526 1.344140 4.029198 4.599046 29 C 7.841481 3.614964 2.350916 4.942666 5.073470 30 C 6.920933 2.342438 3.607687 4.794668 4.652926 31 C 5.597112 1.355072 4.064875 3.684051 3.643546 32 H 8.058921 6.898882 6.640573 4.772326 3.124766 33 H 6.771334 3.358758 4.874659 4.246910 2.133571 34 H 4.134373 4.783025 5.735158 0.973788 3.225640 35 H 2.847531 2.274533 6.229379 3.356968 4.116904 36 H 2.454456 7.225634 10.619872 6.051555 6.859973 37 H 4.432773 8.680731 11.346387 6.560540 7.243705 38 H 6.778236 10.755110 12.655918 7.958143 8.734022 39 H 7.115191 9.726670 9.764455 5.786281 7.437871 40 H 4.914615 7.361987 7.996912 3.632303 5.622913 41 H 6.572204 4.511510 2.587583 2.245941 3.716736 42 H 8.875722 4.501292 2.595320 5.985939 6.035401 43 H 7.359346 2.554863 4.506131 5.764092 5.387051 44 H 4.133134 2.332361 6.141223 3.360034 2.075823 45 H 3.538605 3.866041 6.737706 2.712084 2.044538 46 H 4.209728 4.653223 5.518075 2.611993 5.165893 47 H 3.468474 4.386880 6.610235 3.936395 5.954361 48 H 4.613116 3.477460 4.914553 3.344807 5.238411 6 7 8 9 10 6 N 0.000000 7 N 2.261563 0.000000 8 N 4.463503 6.423255 0.000000 9 N 9.119329 11.211728 7.625028 0.000000 10 C 1.319967 1.359453 5.748512 9.901013 0.000000 11 C 2.203668 1.320926 5.644834 11.274758 2.087684 12 C 2.436565 3.601610 3.344886 9.963677 3.473484 13 C 3.302290 4.373921 2.956936 9.970926 4.272983 14 C 4.628624 5.867480 2.474808 10.038049 5.724814 15 C 5.747196 6.876449 3.182772 10.375904 6.759048 16 C 4.749433 6.432239 1.302665 8.885528 6.008313 17 C 6.071187 8.064633 2.305075 7.760394 7.389433 18 C 5.268249 7.374935 1.379602 6.862491 6.574151 19 C 8.195893 10.345162 6.482760 1.159721 9.063049 20 C 5.631826 7.859971 2.463302 5.387842 6.859822 21 C 6.515445 8.768320 3.726291 4.831165 7.705577 22 C 7.223430 9.478612 4.871054 3.508518 8.306484 23 C 7.149643 9.361656 5.079939 2.595354 8.136855 24 C 6.351252 8.513224 4.247552 3.509867 7.335773 25 C 5.541393 7.723320 2.868386 4.832665 6.656860 26 C 4.001434 4.279276 4.422365 11.313611 4.597198 27 C 4.343795 4.330981 5.190337 11.489902 4.673240 28 C 5.407692 4.864531 6.541474 12.805162 5.488123 29 C 6.101328 5.328138 7.210778 13.888592 6.167922 30 C 5.863522 5.282298 6.683045 13.752339 6.110277 31 C 4.881973 4.777105 5.351970 12.529913 5.373981 32 H 2.099048 2.151111 6.380530 9.615903 1.080750 33 H 3.231792 2.148228 6.121214 12.213046 3.147343 34 H 3.252150 4.995453 1.934765 8.132784 4.370246 35 H 5.106052 6.105099 3.316690 10.931875 6.142789 36 H 6.942017 8.962456 3.347689 7.717861 8.249458 37 H 6.879628 9.088925 4.065513 5.634817 8.096010 38 H 8.041437 10.281084 5.828105 3.490204 9.094605 39 H 6.614201 8.660497 4.887819 3.492654 7.475467 40 H 5.154957 7.220337 2.524851 5.646468 6.240571 41 H 4.134189 4.402937 4.941115 10.689965 4.475306 42 H 7.037925 6.035707 8.285589 14.891492 6.976699 43 H 6.662123 5.962766 7.441176 14.661008 6.884698 44 H 3.260860 3.971265 4.038624 10.877789 4.124570 45 H 2.517327 4.194790 2.735370 9.115642 3.752058 46 H 5.641569 6.902090 3.002998 9.652770 6.636823 47 H 6.653948 7.874203 3.486382 10.574988 7.729578 48 H 6.076754 6.861507 4.185436 11.332837 6.940285 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343309 1.553586 0.000000 14 C 4.761063 2.549752 1.563955 0.000000 15 C 5.837611 3.921413 2.559945 1.535497 0.000000 16 C 5.441421 2.967571 2.521357 1.506409 2.487576 17 C 7.218495 4.773851 4.810715 3.917150 4.684652 18 C 6.663136 4.354255 4.257295 3.669182 4.360298 19 C 10.320568 8.892741 8.892067 8.910695 9.277857 20 C 7.364719 5.317811 5.262688 4.931837 5.495658 21 C 8.333760 6.337651 6.493234 6.137942 6.787657 22 C 9.203465 7.409623 7.555674 7.334522 7.902951 23 C 9.205771 7.603748 7.590169 7.529056 7.943127 24 C 8.337574 6.779677 6.571982 6.589837 6.879525 25 C 7.374178 5.594042 5.324028 5.230307 5.568474 26 C 3.217936 2.512226 1.526221 2.538046 3.004125 27 C 3.598874 3.566866 2.532851 3.629330 3.682928 28 C 4.232842 4.701721 3.806331 4.779292 4.686420 29 C 4.541042 5.063388 4.350673 5.133842 5.128030 30 C 4.239555 4.382931 3.849010 4.427741 4.661059 31 C 3.582741 3.107833 2.563049 3.125054 3.626675 32 H 3.131148 4.459889 5.201367 6.633838 7.613406 33 H 1.080503 2.856355 3.533855 4.814186 5.835967 34 H 4.357511 2.650528 1.924606 2.493806 3.082590 35 H 4.878147 2.751533 2.166671 1.092228 2.154833 36 H 8.142958 5.731959 5.869748 4.953873 5.684600 37 H 8.572915 6.486244 6.781751 6.303534 7.067623 38 H 10.031688 8.262082 8.512156 8.264149 8.883639 39 H 8.590084 7.243209 6.917016 7.065322 7.216722 40 H 6.840568 5.127959 4.620613 4.608434 4.789490 41 H 3.899631 3.805991 2.724603 3.871227 3.833525 42 H 5.364649 6.107892 5.433513 6.185649 6.096201 43 H 4.897759 5.066028 4.698248 5.102189 5.374284 44 H 2.737975 1.090480 2.190019 2.810306 4.228799 45 H 3.309942 1.090374 2.180576 2.760248 4.196905 46 H 6.016399 4.218717 2.780143 2.168988 1.091969 47 H 6.795659 4.716255 3.511056 2.172043 1.092417 48 H 5.800361 4.242754 2.824389 2.173843 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431578 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735410 6.614062 5.702774 0.000000 20 C 3.596514 2.537577 1.474737 4.228122 0.000000 21 C 4.717054 3.035006 2.503599 3.719810 1.400103 22 C 5.972995 4.411785 3.775535 2.453634 2.420829 23 C 6.316698 5.203017 4.267149 1.435633 2.792489 24 C 5.538193 4.939121 3.764698 2.454221 2.420797 25 C 4.155489 3.756476 2.486751 3.720701 1.399683 26 C 3.866609 6.243172 5.749876 10.263736 6.751848 27 C 4.882787 7.242283 6.557763 10.505689 7.368161 28 C 6.138537 8.535946 7.911784 11.842156 8.749799 29 C 6.585625 8.990983 8.552685 12.886086 9.541930 30 C 5.873679 8.212560 7.955524 12.698479 9.081169 31 C 4.527067 6.846623 6.598052 11.454785 7.748059 32 H 6.802785 8.005289 7.101862 8.873144 7.178125 33 H 5.698868 7.611642 7.191972 11.227953 8.045568 34 H 2.460200 4.202802 3.182932 7.075786 3.778209 35 H 2.119956 4.266536 4.328864 9.791100 5.699076 36 H 3.490067 1.079748 2.208444 6.611023 2.939620 37 H 4.822926 2.753720 2.729044 4.585016 2.160865 38 H 6.859966 5.077692 4.648961 2.674667 3.403797 39 H 6.179717 5.875576 4.633402 2.675694 3.403840 40 H 3.777654 4.022567 2.686047 4.594348 2.150580 41 H 4.905036 7.145907 6.287211 9.748833 6.910656 42 H 7.650942 10.058860 9.630632 13.905071 10.613969 43 H 6.516824 8.770539 8.654111 13.589175 9.854770 44 H 3.358765 5.097505 4.952794 9.790385 6.060780 45 H 2.576689 3.927761 3.506626 8.031650 4.421957 46 H 2.771951 4.807621 4.203915 8.591799 5.104238 47 H 2.697765 4.501692 4.416738 9.467349 5.611221 48 H 3.440292 5.716861 5.413117 10.250978 6.539236 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788636 2.426042 1.398989 0.000000 25 C 2.413991 2.788851 2.407823 1.386157 0.000000 26 C 8.007733 9.045055 9.002084 7.908977 6.706095 27 C 8.682594 9.585823 9.343944 8.138466 7.062329 28 C 10.065808 10.969293 10.704900 9.479428 8.427521 29 C 10.820288 11.823441 11.686070 10.516194 9.382852 30 C 10.294253 11.397790 11.422896 10.347112 9.124378 31 C 8.937400 10.065226 10.150217 9.124866 7.869883 32 H 7.933994 8.366352 8.091677 7.344534 6.857582 33 H 9.044109 10.000938 10.060931 9.174058 8.127605 34 H 5.096715 5.982584 5.822337 4.712978 3.531786 35 H 6.793294 8.061563 8.386366 7.535076 6.162637 36 H 2.942408 4.261605 5.272026 5.280616 4.280616 37 H 1.084462 2.133572 3.385826 3.872853 3.401541 38 H 2.147154 1.083887 2.157020 3.407672 3.872710 39 H 3.872610 3.407797 2.156479 1.083983 2.147768 40 H 3.395202 3.872404 3.391063 2.142751 1.083570 41 H 8.243841 9.032164 8.658313 7.400105 6.425760 42 H 11.898380 12.890439 12.725171 11.535714 10.424222 43 H 11.020694 12.176392 12.284983 11.255666 10.000235 44 H 6.998111 8.150603 8.471380 7.718939 6.494567 45 H 5.340394 6.428740 6.725368 6.024594 4.850983 46 H 6.463015 7.449937 7.320313 6.160259 4.928894 47 H 6.816725 7.973821 8.116443 7.143491 5.827412 48 H 7.844767 8.946900 8.939111 7.825558 6.543409 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824873 2.428751 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394832 2.379001 2.720769 2.393899 1.384247 32 H 5.569022 5.504493 6.286952 7.056197 7.107694 33 H 3.042086 3.525271 3.900251 3.889592 3.446304 34 H 3.197064 3.608708 4.993198 5.876813 5.635318 35 H 2.757492 4.039222 4.997815 5.054430 4.098317 36 H 7.296712 8.317393 9.605966 10.030510 9.207535 37 H 8.305234 9.120686 10.489334 11.129285 10.478954 38 H 10.016307 10.601826 11.986103 12.810047 12.338676 39 H 8.136857 8.182105 9.470295 10.599999 10.572427 40 H 5.901607 6.143136 7.486742 8.491134 8.323716 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749628 3.988852 4.923830 4.982582 4.054667 45 H 3.461235 4.469561 5.690297 6.120794 5.429623 46 H 3.332307 3.678647 4.771957 5.477861 5.250113 47 H 4.010973 4.743617 5.668203 5.992049 5.428108 48 H 2.669216 3.205913 3.957824 4.273118 3.878595 31 32 33 34 35 31 C 0.000000 32 H 6.412139 0.000000 33 H 2.986763 4.162024 0.000000 34 H 4.435332 5.005908 4.923258 0.000000 35 H 2.822686 7.125950 4.725436 3.495773 0.000000 36 H 7.844043 8.817828 8.541725 5.242697 5.211689 37 H 9.100160 8.391386 9.217691 5.627001 6.805723 38 H 10.991590 9.111913 10.833805 7.003219 8.928579 39 H 9.426390 7.393537 9.452155 4.998806 8.072906 40 H 7.127055 6.506754 7.553145 2.756904 5.623716 41 H 3.366901 5.161822 4.103401 3.168202 4.521877 42 H 3.386795 7.816443 4.651702 6.930081 6.061908 43 H 2.135449 7.901047 3.968660 6.556967 4.570899 44 H 2.818299 5.160007 2.703250 3.631387 2.566316 45 H 4.112554 4.600462 3.799752 2.536929 3.068872 46 H 4.259895 7.383596 6.171618 2.653760 3.061276 47 H 4.434649 8.582865 6.759366 3.896679 2.513797 48 H 3.079051 7.835386 5.638523 3.748024 2.474122 36 37 38 39 40 36 H 0.000000 37 H 2.336603 0.000000 38 H 4.727044 2.458057 0.000000 39 H 6.291079 4.956790 4.302381 0.000000 40 H 4.746660 4.297492 4.956271 2.472721 0.000000 41 H 8.221639 8.793499 10.070469 7.341212 5.461849 42 H 11.094480 12.212373 13.881511 11.578862 9.512852 43 H 9.716340 11.121570 13.085434 11.533487 9.241236 44 H 5.987802 7.000932 8.947026 8.243654 6.076246 45 H 4.833491 5.444995 7.240940 6.599631 4.559993 46 H 5.818585 6.900625 8.477158 6.381448 4.041118 47 H 5.393741 7.007616 8.908077 7.554427 5.156240 48 H 6.714700 8.126297 9.937617 8.086867 5.700797 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519187 0.000000 44 H 4.471388 5.979403 4.534677 0.000000 45 H 4.538837 7.175898 6.085581 1.772362 0.000000 46 H 3.518022 6.438090 6.084771 4.762077 4.408652 47 H 4.912235 6.911917 6.008898 4.910547 4.851414 48 H 3.563467 5.174689 4.577245 4.425586 4.754900 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321119 0.0729817 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5301198084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4876657051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000118 -0.000060 0.000084 Rot= 1.000000 0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3274 3011. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3147 1482. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 5 cycles NFock= 5 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 0.000000161 0.000001437 0.000001073 2 9 0.000000460 0.000001621 0.000001110 3 9 -0.000000814 -0.000000130 -0.000000611 4 8 0.000000087 -0.000000118 -0.000000910 5 7 0.000000770 -0.000000461 -0.000000006 6 7 0.000001867 -0.000000960 -0.000000014 7 7 0.000002076 -0.000001586 0.000000451 8 7 0.000000120 0.000000284 0.000000267 9 7 0.000000380 -0.000003232 -0.000001596 10 6 0.000002474 -0.000000878 -0.000000218 11 6 0.000000930 -0.000000235 -0.000000144 12 6 0.000000852 0.000000615 0.000000434 13 6 -0.000000330 0.000000007 0.000000511 14 6 -0.000000463 0.000001378 0.000000156 15 6 -0.000001561 0.000000994 0.000000329 16 6 -0.000000395 0.000000575 0.000000370 17 6 0.000000230 0.000000523 0.000000698 18 6 -0.000000237 0.000000452 0.000000163 19 6 -0.000000836 -0.000002213 -0.000001698 20 6 -0.000000628 -0.000000531 -0.000000274 21 6 0.000000089 -0.000000038 -0.000000308 22 6 0.000000273 -0.000001570 -0.000000181 23 6 0.000000039 -0.000001839 -0.000000938 24 6 -0.000000257 -0.000001489 -0.000001676 25 6 -0.000000664 -0.000001426 -0.000000982 26 6 0.000000028 0.000000691 0.000000066 27 6 -0.000000392 0.000000237 -0.000000403 28 6 -0.000001244 0.000000443 0.000000272 29 6 -0.000000589 0.000000759 0.000000487 30 6 -0.000000192 0.000001495 0.000000536 31 6 -0.000000479 0.000001675 0.000000710 32 1 0.000001698 -0.000002105 -0.000000520 33 1 0.000001403 0.000000069 0.000000572 34 1 -0.000000371 -0.000000753 0.000000173 35 1 -0.000000066 0.000001626 0.000000867 36 1 0.000000382 0.000001004 0.000000890 37 1 0.000000681 -0.000000143 -0.000000040 38 1 0.000000575 -0.000001290 -0.000000636 39 1 -0.000000928 -0.000001998 -0.000001557 40 1 -0.000000826 -0.000000730 -0.000000919 41 1 -0.000000893 -0.000000345 -0.000000425 42 1 -0.000000717 0.000001047 0.000000317 43 1 0.000000031 0.000001877 0.000001252 44 1 0.000001075 0.000000700 0.000001007 45 1 0.000000817 0.000000239 0.000000444 46 1 -0.000001506 0.000000760 -0.000000026 47 1 -0.000001541 0.000001937 0.000000533 48 1 -0.000001567 0.000001624 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003232 RMS 0.000000988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000745 RMS 0.000000183 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= -3.72D-09 DEPred=-3.66D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 0 Eigenvalues --- 0.00000 0.00218 0.00291 0.00457 0.00514 Eigenvalues --- 0.00740 0.00949 0.01246 0.01334 0.01517 Eigenvalues --- 0.01672 0.01746 0.01800 0.01930 0.01971 Eigenvalues --- 0.02042 0.02078 0.02106 0.02161 0.02175 Eigenvalues --- 0.02179 0.02214 0.02224 0.02243 0.02294 Eigenvalues --- 0.02354 0.02429 0.02475 0.02671 0.02720 Eigenvalues --- 0.03091 0.03261 0.03523 0.04030 0.04362 Eigenvalues --- 0.04629 0.05094 0.05214 0.05320 0.05523 Eigenvalues --- 0.05593 0.06197 0.06402 0.06527 0.07096 Eigenvalues --- 0.07843 0.08193 0.09002 0.09493 0.11214 Eigenvalues --- 0.12503 0.13583 0.13948 0.14128 0.14492 Eigenvalues --- 0.15392 0.15572 0.15758 0.15863 0.15942 Eigenvalues --- 0.15992 0.16013 0.16093 0.16107 0.16699 Eigenvalues --- 0.16924 0.18223 0.18488 0.19303 0.20008 Eigenvalues --- 0.21428 0.21713 0.22064 0.22302 0.22826 Eigenvalues --- 0.22963 0.23510 0.23682 0.24389 0.24779 Eigenvalues --- 0.24908 0.25639 0.26279 0.27260 0.27766 Eigenvalues --- 0.28146 0.28840 0.29859 0.30435 0.30989 Eigenvalues --- 0.32592 0.32848 0.33733 0.33981 0.34589 Eigenvalues --- 0.34691 0.34774 0.34967 0.35219 0.35402 Eigenvalues --- 0.35434 0.35493 0.35546 0.35578 0.35680 Eigenvalues --- 0.35709 0.35960 0.36323 0.36528 0.37110 Eigenvalues --- 0.38193 0.39413 0.40117 0.41138 0.41837 Eigenvalues --- 0.42163 0.42921 0.43502 0.44072 0.45149 Eigenvalues --- 0.45960 0.46754 0.47262 0.47624 0.47760 Eigenvalues --- 0.48393 0.49470 0.49752 0.50616 0.51458 Eigenvalues --- 0.52041 0.52817 0.54394 0.55897 0.59648 Eigenvalues --- 0.60931 0.68387 1.27620 Eigenvalue 1 is 1.29D-08 Eigenvector: D34 D70 D78 D81 D5 1 -0.21585 -0.17738 0.17143 -0.16888 -0.15611 D31 D97 D55 D69 D7 1 -0.15573 0.15168 -0.15027 -0.14711 -0.14703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 101 100 99 98 97 RFO step: Lambda=-1.57543042D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.18294 0.00516 0.54387 0.13057 0.50334 Iteration 1 RMS(Cart)= 0.00006991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24709 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00001 0.00001 2.65276 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84020 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00001 0.00001 2.54099 R9 2.73450 0.00000 0.00000 0.00000 0.00001 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93586 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00001 0.00001 2.84671 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00001 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71296 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64582 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04933 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00001 0.00001 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00000 0.00000 1.56307 A2 1.86212 0.00000 0.00000 0.00002 0.00002 1.86214 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00001 0.00001 2.00945 A10 2.12260 0.00000 0.00000 -0.00001 -0.00001 2.12259 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00001 0.00002 1.95460 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00001 0.00000 1.93074 A19 1.91786 0.00000 0.00000 -0.00001 -0.00001 1.91784 A20 1.89751 0.00000 0.00000 0.00000 -0.00001 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00001 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-0.00868 D124 -3.13976 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 0.000441 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-6.338200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992416 7.926282 6.674499 2 9 0 -2.012816 10.810153 2.836180 3 9 0 2.405698 9.478056 -0.005470 4 8 0 1.073200 8.394383 4.464455 5 7 0 1.118372 11.165285 5.087033 6 7 0 2.145379 10.902128 5.926399 7 7 0 2.710332 12.537706 4.470242 8 7 0 -0.510272 7.358280 6.485338 9 7 0 3.788208 4.284356 11.982168 10 6 0 3.071072 11.749639 5.517586 11 6 0 1.475733 12.135605 4.227495 12 6 0 -0.105440 10.395178 5.143020 13 6 0 -0.065116 9.168735 4.190209 14 6 0 -1.364565 8.317192 4.369837 15 6 0 -1.370773 7.101492 3.431870 16 6 0 -1.497886 7.857787 5.798282 17 6 0 -2.208666 7.236100 8.039013 18 6 0 -0.890096 7.008197 7.764588 19 6 0 2.997551 4.747087 11.271043 20 6 0 0.110571 6.431325 8.681506 21 6 0 -0.107780 6.401569 10.064160 22 6 0 0.833121 5.847151 10.916922 23 6 0 2.017914 5.319233 10.391266 24 6 0 2.251918 5.351780 9.012369 25 6 0 1.301694 5.905035 8.168323 26 6 0 0.059011 9.653592 2.748383 27 6 0 1.184449 9.329530 1.992924 28 6 0 1.307939 9.805418 0.697717 29 6 0 0.345565 10.605286 0.104132 30 6 0 -0.782875 10.934945 0.846524 31 6 0 -0.904602 10.458148 2.140354 32 1 0 4.038725 11.805693 5.995629 33 1 0 0.813954 12.513015 3.461272 34 1 0 0.913146 7.954427 5.318323 35 1 0 -2.220305 8.953382 4.133347 36 1 0 -2.757000 7.022415 8.944290 37 1 0 -1.010966 6.829491 10.485103 38 1 0 0.658707 5.829520 11.986537 39 1 0 3.171103 4.943408 8.608203 40 1 0 1.476939 5.926876 7.099242 41 1 0 1.959568 8.711337 2.425306 42 1 0 0.477163 10.960272 -0.910712 43 1 0 -1.567730 11.557487 0.433935 44 1 0 -0.945218 11.045658 4.896456 45 1 0 -0.213790 10.059780 6.174853 46 1 0 -0.489602 6.482504 3.612947 47 1 0 -2.265638 6.497534 3.598679 48 1 0 -1.362844 7.423557 2.388178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899900 0.000000 3 F 8.727522 5.419661 0.000000 4 O 4.651091 4.243904 4.788542 0.000000 5 N 5.468982 3.872570 5.517023 2.840342 0.000000 6 N 5.984334 5.181554 6.105966 3.094452 1.352231 7 N 7.658023 5.287979 5.430126 4.455038 2.190504 8 N 2.553321 5.243036 7.424751 2.768549 4.370472 9 N 9.349429 12.644643 13.137325 8.987746 10.100400 10 C 7.261019 5.823958 6.008907 4.044543 2.083239 11 C 6.608373 3.982782 5.083837 3.770269 1.344632 12 C 4.095791 3.021886 5.801197 2.419261 1.447037 13 C 4.035402 2.884646 4.878968 1.403779 2.488202 14 C 2.848540 2.997864 5.891163 2.440821 3.845904 15 C 3.718151 3.810674 5.632504 2.951407 5.044782 16 C 1.733802 4.213748 7.179609 2.945762 4.276707 17 C 1.718288 6.315195 9.541092 4.988960 5.934801 18 C 2.539867 6.324917 8.794104 4.082514 5.337099 19 C 8.192387 11.533060 12.243044 7.958363 9.108598 20 C 3.986415 7.605968 9.487557 4.750133 6.028787 21 C 4.704857 8.678046 10.824962 6.059927 6.997730 22 C 6.079118 9.900967 11.617019 6.941207 7.896298 23 C 6.761248 10.172331 11.204388 6.743599 7.944834 24 C 6.292594 9.280469 9.918227 5.597350 7.105633 25 C 4.975573 7.967302 8.988671 4.468523 6.099031 26 C 5.263952 2.374407 3.622356 2.357772 2.979387 27 C 6.429032 3.622959 2.346719 2.644871 3.598316 28 C 7.599088 4.075529 1.344140 4.029198 4.599051 29 C 7.841487 3.614972 2.350916 4.942668 5.073474 30 C 6.920940 2.342447 3.607689 4.794674 4.652926 31 C 5.597123 1.355072 4.064878 3.684056 3.643540 32 H 8.059010 6.898867 6.640622 4.772408 3.124761 33 H 6.771366 3.358736 4.874723 4.246965 2.133575 34 H 4.134420 4.783039 5.735149 0.973791 3.225712 35 H 2.847551 2.274487 6.229365 3.356976 4.116891 36 H 2.454454 7.225633 10.619879 6.051582 6.860051 37 H 4.432809 8.680749 11.346392 6.560551 7.243780 38 H 6.778264 10.755128 12.655910 7.958144 8.734119 39 H 7.115176 9.726663 9.764438 5.786283 7.438017 40 H 4.914588 7.361962 7.996900 3.632313 5.623031 41 H 6.572222 4.511506 2.587579 2.245938 3.716754 42 H 8.875726 4.501303 2.595318 5.985939 6.035406 43 H 7.359349 2.554876 4.506134 5.764098 5.387049 44 H 4.133154 2.332373 6.141246 3.360044 2.075822 45 H 3.538676 3.866043 6.737694 2.712076 2.044541 46 H 4.209712 4.653181 5.518065 2.612029 5.165941 47 H 3.468457 4.386799 6.610203 3.936424 5.954378 48 H 4.613110 3.477384 4.914512 3.344807 5.238395 6 7 8 9 10 6 N 0.000000 7 N 2.261566 0.000000 8 N 4.463603 6.423345 0.000000 9 N 9.119546 11.211986 7.625029 0.000000 10 C 1.319967 1.359452 5.748618 9.901291 0.000000 11 C 2.203671 1.320926 5.644901 11.274954 2.087680 12 C 2.436569 3.601615 3.344915 9.963763 3.473485 13 C 3.302316 4.373957 2.956946 9.970952 4.273017 14 C 4.628659 5.867504 2.474808 10.038048 5.724849 15 C 5.747246 6.876486 3.182777 10.375882 6.759103 16 C 4.749506 6.432296 1.302664 8.885529 6.008385 17 C 6.071293 8.064719 2.305076 7.760396 7.389538 18 C 5.268372 7.375044 1.379603 6.862493 6.574280 19 C 8.196093 10.345392 6.482756 1.159722 9.063301 20 C 5.631974 7.860114 2.463299 5.387843 6.859988 21 C 6.515583 8.768458 3.726293 4.831155 7.705732 22 C 7.223581 9.478773 4.871053 3.508506 8.306662 23 C 7.149825 9.361855 5.079932 2.595356 8.137078 24 C 6.351450 8.513436 4.247543 3.509883 7.336016 25 C 5.541567 7.723496 2.868375 4.832677 6.657065 26 C 4.001445 4.279301 4.422372 11.313637 4.597218 27 C 4.343809 4.331030 5.190346 11.489922 4.673277 28 C 5.407698 4.864571 6.541478 12.805181 5.488148 29 C 6.101331 5.328160 7.210777 13.888617 6.167934 30 C 5.863521 5.282298 6.683044 13.752370 6.110274 31 C 4.881971 4.777100 5.351968 12.529942 5.373977 32 H 2.099044 2.151110 6.380649 9.616232 1.080750 33 H 3.231795 2.148227 6.121261 12.213216 3.147340 34 H 3.252244 4.995555 1.934796 8.132787 4.370353 35 H 5.106059 6.105084 3.316689 10.931881 6.142788 36 H 6.942129 8.962547 3.347691 7.717863 8.249568 37 H 6.879728 9.089022 4.065517 5.634801 8.096118 38 H 8.041568 10.281227 5.828105 3.490176 9.094760 39 H 6.614418 8.660739 4.887810 3.492678 7.475742 40 H 5.155143 7.220525 2.524838 5.646485 6.240791 41 H 4.134216 4.403012 4.941127 10.689980 4.475367 42 H 7.037927 6.035728 8.285586 14.891515 6.976710 43 H 6.662120 5.962753 7.441172 14.661043 6.884687 44 H 3.260855 3.971261 4.038624 10.877860 4.124558 45 H 2.517331 4.194795 2.735399 9.115723 3.752059 46 H 5.641654 6.902174 3.003005 9.652738 6.636924 47 H 6.654006 7.874235 3.486401 10.574974 7.729637 48 H 6.076766 6.861507 4.185434 11.332808 6.940302 11 12 13 14 15 11 C 0.000000 12 C 2.523367 0.000000 13 C 3.343340 1.553588 0.000000 14 C 4.761074 2.549751 1.563956 0.000000 15 C 5.837629 3.921412 2.559944 1.535496 0.000000 16 C 5.441462 2.967596 2.521372 1.506414 2.487579 17 C 7.218561 4.773899 4.810735 3.917157 4.684650 18 C 6.663219 4.354302 4.257311 3.669185 4.360298 19 C 10.320741 8.892815 8.892081 8.910687 9.277829 20 C 7.364828 5.317864 5.262701 4.931836 5.495651 21 C 8.333867 6.337708 6.493252 6.137950 6.787659 22 C 9.203588 7.409682 7.555688 7.334524 7.902944 23 C 9.205920 7.603811 7.590177 7.529046 7.943101 24 C 8.337731 6.779739 6.571988 6.589819 6.879488 25 C 7.374308 5.594092 5.324030 5.230289 5.568444 26 C 3.217959 2.512226 1.526223 2.538040 3.004106 27 C 3.598918 3.566865 2.532850 3.629327 3.682917 28 C 4.232878 4.701720 3.806330 4.779284 4.686396 29 C 4.541066 5.063393 4.350674 5.133825 5.127985 30 C 4.239559 4.382938 3.849014 4.427723 4.661009 31 C 3.582738 3.107833 2.563050 3.125037 3.626634 32 H 3.131145 4.459888 5.201404 6.633881 7.613478 33 H 1.080503 2.856360 3.533881 4.814183 5.835964 34 H 4.357598 2.650569 1.924625 2.493830 3.082611 35 H 4.878125 2.751520 2.166667 1.092226 2.154825 36 H 8.143027 5.732011 5.869771 4.953881 5.684598 37 H 8.572991 6.486289 6.781768 6.303551 7.067640 38 H 10.031799 8.262136 8.512168 8.264155 8.883639 39 H 8.590261 7.243275 6.917021 7.065299 7.216675 40 H 6.840705 5.128007 4.620612 4.608406 4.789448 41 H 3.899691 3.805988 2.724599 3.871229 3.833529 42 H 5.364673 6.107899 5.433514 6.185631 6.096152 43 H 4.897753 5.066037 4.698253 5.102167 5.374225 44 H 2.737974 1.090479 2.190024 2.810285 4.228777 45 H 3.309946 1.090372 2.180568 2.760250 4.196908 46 H 6.016457 4.218734 2.780154 2.168991 1.091969 47 H 6.795668 4.716256 3.511056 2.172043 1.092416 48 H 5.800345 4.242728 2.824369 2.173835 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735407 6.614068 5.702775 0.000000 20 C 3.596513 2.537581 1.474738 4.228122 0.000000 21 C 4.717062 3.035026 2.503607 3.719806 1.400105 22 C 5.973000 4.411803 3.775542 2.453629 2.420832 23 C 6.316693 5.203024 4.267149 1.435634 2.792488 24 C 5.538182 4.939119 3.764695 2.454227 2.420797 25 C 4.155476 3.756471 2.486747 3.720705 1.399683 26 C 3.866617 6.243187 5.749889 10.263749 6.751859 27 C 4.882796 7.242297 6.557776 10.505694 7.368170 28 C 6.138541 8.535955 7.911793 11.842159 8.749804 29 C 6.585622 8.990987 8.552689 12.886094 9.541935 30 C 5.873674 8.212565 7.955530 12.698496 9.081177 31 C 4.527063 6.846631 6.598059 11.454802 7.748067 32 H 6.802865 8.005404 7.102004 8.873442 7.178312 33 H 5.698892 7.611686 7.192032 11.228101 8.045653 34 H 2.460239 4.202839 3.182962 7.075779 3.778223 35 H 2.119960 4.266547 4.328870 9.791101 5.699079 36 H 3.490068 1.079749 2.208445 6.611033 2.939627 37 H 4.822942 2.753756 2.729056 4.585010 2.160866 38 H 6.859975 5.077720 4.648971 2.674656 3.403800 39 H 6.179702 5.875571 4.633398 2.675702 3.403840 40 H 3.777632 4.022552 2.686037 4.594353 2.150579 41 H 4.905049 7.145922 6.287225 9.748833 6.910664 42 H 7.650937 10.058862 9.630635 13.905078 10.613972 43 H 6.516815 8.770541 8.654115 13.589196 9.854778 44 H 3.358758 5.097519 4.952808 9.790444 6.060805 45 H 2.576720 3.927823 3.506681 8.031723 4.422014 46 H 2.771954 4.807613 4.203911 8.591760 5.104225 47 H 2.697774 4.501698 4.416751 9.467332 5.611227 48 H 3.440291 5.716860 5.413113 10.250942 6.539223 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407701 1.399553 0.000000 24 C 2.788637 2.426046 1.398990 0.000000 25 C 2.413993 2.788855 2.407824 1.386157 0.000000 26 C 8.007750 9.045069 9.002091 7.908979 6.706093 27 C 8.682607 9.585830 9.343944 8.138464 7.062327 28 C 10.065818 10.969297 10.704897 9.479421 8.427513 29 C 10.820301 11.823451 11.686071 10.516187 9.382842 30 C 10.294273 11.397807 11.422905 10.347112 9.124372 31 C 8.937419 10.065243 10.150227 9.124867 7.869878 32 H 7.934167 8.366556 8.091939 7.344821 6.857821 33 H 9.044196 10.001041 10.061055 9.174186 8.127706 34 H 5.096727 5.982586 5.822329 4.712967 3.531781 35 H 6.793310 8.061574 8.386364 7.535063 6.162623 36 H 2.942435 4.261630 5.272037 5.280617 4.280614 37 H 1.084461 2.133569 3.385824 3.872853 3.401541 38 H 2.147156 1.083886 2.157019 3.407673 3.872712 39 H 3.872611 3.407799 2.156479 1.083983 2.147770 40 H 3.395203 3.872407 3.391063 2.142751 1.083569 41 H 8.243849 9.032164 8.658308 7.400101 6.425758 42 H 11.898393 12.890448 12.725170 11.535705 10.424210 43 H 11.020716 12.176413 12.284995 11.255667 10.000228 44 H 6.998145 8.150643 8.471425 7.718981 6.494592 45 H 5.340455 6.428802 6.725432 6.024656 4.851033 46 H 6.463009 7.449921 7.320277 6.160214 4.928860 47 H 6.816744 7.973831 8.116431 7.143466 5.827396 48 H 7.844765 8.946887 8.939078 7.825514 6.543374 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405848 1.385381 0.000000 29 C 2.824872 2.428748 1.385026 0.000000 30 C 2.442889 2.786029 2.381067 1.390396 0.000000 31 C 1.394833 2.379002 2.720771 2.393903 1.384250 32 H 5.569046 5.504537 6.286983 7.056213 7.107694 33 H 3.042113 3.525321 3.900300 3.889628 3.446313 34 H 3.197076 3.608710 4.993198 5.876818 5.635331 35 H 2.757480 4.039213 4.997801 5.054409 4.098292 36 H 7.296730 8.317409 9.605977 10.030517 9.207544 37 H 8.305253 9.120698 10.489346 11.129302 10.478978 38 H 10.016320 10.601829 11.986106 12.810057 12.338696 39 H 8.136857 8.182101 9.470286 10.599989 10.572423 40 H 5.901602 6.143133 7.486733 8.491119 8.323701 41 H 2.145773 1.081631 2.146205 3.402925 3.867555 42 H 3.907844 3.404509 2.147306 1.083163 2.162456 43 H 3.409952 3.868944 3.377692 2.162442 1.083414 44 H 2.749644 3.988869 4.923852 4.982612 4.054696 45 H 3.461229 4.469549 5.690288 6.120793 5.429628 46 H 3.332303 3.678651 4.771947 5.477830 5.250080 47 H 4.010947 4.743601 5.668168 5.991984 5.428035 48 H 2.669171 3.205879 3.957778 4.273047 3.878519 31 32 33 34 35 31 C 0.000000 32 H 6.412137 0.000000 33 H 2.986760 4.162020 0.000000 34 H 4.435348 5.006020 4.923332 0.000000 35 H 2.822661 7.125954 4.725398 3.495797 0.000000 36 H 7.844054 8.817949 8.541772 5.242734 5.211703 37 H 9.100181 8.391504 9.217753 5.627016 6.805749 38 H 10.991609 9.112089 10.833898 7.003218 8.928596 39 H 9.426389 7.393868 9.452301 4.998792 8.072888 40 H 7.127043 6.507012 7.553251 2.756901 5.623690 41 H 3.366900 5.161893 4.103463 3.168194 4.521872 42 H 3.386799 7.816457 4.651740 6.930084 6.061886 43 H 2.135451 7.901037 3.968655 6.556983 4.570871 44 H 2.818318 5.159993 2.703253 3.631418 2.566281 45 H 4.112554 4.600459 3.799755 2.536955 3.068870 46 H 4.259871 7.383716 6.171654 2.653783 3.061272 47 H 4.434591 8.582943 6.759347 3.896714 2.513785 48 H 3.078985 7.835417 5.638489 3.748026 2.474109 36 37 38 39 40 36 H 0.000000 37 H 2.336656 0.000000 38 H 4.727084 2.458059 0.000000 39 H 6.291076 4.956790 4.302380 0.000000 40 H 4.746646 4.297492 4.956273 2.472724 0.000000 41 H 8.221656 8.793505 10.070464 7.341207 5.461852 42 H 11.094485 12.212390 13.881521 11.578848 9.512833 43 H 9.716346 11.121596 13.085460 11.533484 9.241218 44 H 5.987820 7.000954 8.947063 8.243702 6.076269 45 H 4.833558 5.445045 7.240997 6.599694 4.560040 46 H 5.818575 6.900634 8.477147 6.381392 4.041072 47 H 5.393745 7.007655 8.908097 7.554389 5.156207 48 H 6.714699 8.126310 9.937611 8.086812 5.700750 41 42 43 44 45 41 H 0.000000 42 H 4.287686 0.000000 43 H 4.950552 2.519192 0.000000 44 H 4.471400 5.979436 4.534709 0.000000 45 H 4.538820 7.175899 6.085591 1.772355 0.000000 46 H 3.518042 6.438054 6.084729 4.762075 4.408666 47 H 4.912239 6.911845 6.008810 4.910515 4.851427 48 H 3.563451 5.174617 4.577163 4.425549 4.754882 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774314 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321093 0.0729807 0.0655295 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5222433328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4797894091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000010 0.000008 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3088 1621. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2706 2641. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000896 0.000003994 0.000000154 2 9 0.000000686 0.000003282 -0.000000322 3 9 -0.000000716 0.000000410 -0.000000812 4 8 -0.000002142 -0.000000089 0.000000629 5 7 -0.000001393 0.000000057 -0.000002217 6 7 0.000001266 0.000000138 -0.000001235 7 7 0.000000310 -0.000000902 0.000002298 8 7 -0.000000257 0.000000444 0.000000486 9 7 -0.000000941 -0.000002180 -0.000003719 10 6 0.000006163 -0.000002106 0.000000986 11 6 -0.000000178 -0.000003593 -0.000000101 12 6 0.000001774 -0.000000892 0.000000937 13 6 0.000000697 0.000001142 0.000001306 14 6 -0.000000067 -0.000000381 0.000003043 15 6 -0.000000676 0.000001035 -0.000000170 16 6 0.000001080 0.000000446 -0.000002217 17 6 0.000000190 -0.000001666 0.000001588 18 6 0.000001113 0.000001294 0.000000667 19 6 0.000000270 -0.000002803 -0.000000125 20 6 -0.000000996 -0.000000011 0.000000921 21 6 0.000000725 0.000001897 -0.000001971 22 6 0.000001926 -0.000002239 -0.000002813 23 6 0.000000185 -0.000002139 -0.000000825 24 6 -0.000000020 -0.000000583 0.000000242 25 6 -0.000001817 -0.000003806 -0.000000154 26 6 -0.000000364 0.000001269 0.000001286 27 6 0.000000232 -0.000000122 0.000000492 28 6 -0.000001405 -0.000000879 -0.000000759 29 6 -0.000001319 0.000002531 0.000000700 30 6 -0.000000425 0.000000794 0.000002894 31 6 0.000000801 0.000000225 -0.000001261 32 1 0.000002300 -0.000002105 -0.000000932 33 1 0.000001396 -0.000000308 0.000000709 34 1 -0.000002610 0.000002221 -0.000002465 35 1 -0.000000783 0.000002179 0.000001331 36 1 0.000000824 0.000000867 0.000000455 37 1 -0.000000723 -0.000000395 -0.000000185 38 1 -0.000000313 -0.000001618 0.000000243 39 1 -0.000000794 -0.000002007 -0.000001761 40 1 -0.000000313 -0.000000262 -0.000001444 41 1 -0.000000426 -0.000000546 -0.000000267 42 1 -0.000001101 0.000001127 0.000000416 43 1 0.000000299 0.000001743 0.000001185 44 1 0.000000548 0.000000867 -0.000000164 45 1 0.000001319 0.000000256 0.000002081 46 1 -0.000001648 0.000000913 0.000000142 47 1 -0.000001812 0.000001662 0.000000790 48 1 -0.000001761 0.000000839 -0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006163 RMS 0.000001510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005525 RMS 0.000001079 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= 5.95D-10 DEPred=-6.34D-11 R=-9.39D+00 Trust test=-9.39D+00 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 -1 Eigenvalues --- 0.00000 0.00254 0.00366 0.00414 0.00489 Eigenvalues --- 0.00797 0.00860 0.01061 0.01392 0.01511 Eigenvalues --- 0.01590 0.01803 0.01899 0.01972 0.01992 Eigenvalues --- 0.02066 0.02116 0.02151 0.02170 0.02178 Eigenvalues --- 0.02212 0.02222 0.02224 0.02257 0.02325 Eigenvalues --- 0.02402 0.02432 0.02461 0.02601 0.02704 Eigenvalues --- 0.02950 0.03301 0.03670 0.04252 0.04762 Eigenvalues --- 0.04994 0.05130 0.05324 0.05478 0.05564 Eigenvalues --- 0.05726 0.05986 0.06585 0.06777 0.06898 Eigenvalues --- 0.07637 0.08335 0.08749 0.09329 0.10801 Eigenvalues --- 0.12575 0.13457 0.13862 0.14161 0.15095 Eigenvalues --- 0.15307 0.15434 0.15791 0.15869 0.15924 Eigenvalues --- 0.15946 0.16000 0.16032 0.16112 0.16571 Eigenvalues --- 0.17718 0.18274 0.18888 0.20067 0.21069 Eigenvalues --- 0.21403 0.21862 0.22168 0.22464 0.22769 Eigenvalues --- 0.22975 0.23514 0.23871 0.24535 0.24814 Eigenvalues --- 0.24934 0.25344 0.26358 0.26616 0.27580 Eigenvalues --- 0.28354 0.29277 0.29756 0.30579 0.31130 Eigenvalues --- 0.33235 0.33499 0.33785 0.34112 0.34537 Eigenvalues --- 0.34599 0.34843 0.34964 0.35156 0.35425 Eigenvalues --- 0.35474 0.35522 0.35575 0.35612 0.35666 Eigenvalues --- 0.35714 0.35869 0.36463 0.37106 0.37845 Eigenvalues --- 0.38320 0.38935 0.40305 0.41234 0.41746 Eigenvalues --- 0.42367 0.42951 0.43704 0.44348 0.45388 Eigenvalues --- 0.45899 0.46878 0.47350 0.47494 0.47800 Eigenvalues --- 0.48234 0.49150 0.49742 0.50390 0.51302 Eigenvalues --- 0.52528 0.52860 0.53925 0.55557 0.59871 Eigenvalues --- 0.61314 0.65814 1.28010 Eigenvalue 1 is 4.08D-09 Eigenvector: D76 D75 D18 D19 D74 1 0.32631 0.31514 -0.29315 -0.28983 0.27720 D73 D17 D15 D16 D64 1 0.26604 -0.25828 -0.19102 -0.18770 -0.16093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 102 101 100 99 98 RFO step: Lambda=-5.30640924D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02332 0.31568 0.01272 0.48410 0.16417 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 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24709 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65276 0.00000 -0.00001 0.00000 -0.00001 2.65275 R6 1.84020 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 -0.00001 0.00000 -0.00001 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93586 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84671 0.00000 -0.00001 0.00000 -0.00001 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71296 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64582 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 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0.00000 -0.00001 -0.00869 D124 -3.13977 0.00000 0.00001 0.00000 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000385 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-6.967467D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992413 7.926282 6.674486 2 9 0 -2.012824 10.810192 2.836188 3 9 0 2.405688 9.478126 -0.005476 4 8 0 1.073163 8.394356 4.464424 5 7 0 1.118373 11.165210 5.087058 6 7 0 2.145366 10.902006 5.926428 7 7 0 2.710390 12.537572 4.470291 8 7 0 -0.510276 7.358255 6.485307 9 7 0 3.788269 4.284520 11.982186 10 6 0 3.071100 11.749481 5.517627 11 6 0 1.475779 12.135515 4.227526 12 6 0 -0.105461 10.395140 5.143025 13 6 0 -0.065145 9.168718 4.190190 14 6 0 -1.364588 8.317168 4.369813 15 6 0 -1.370788 7.101467 3.431846 16 6 0 -1.497894 7.857761 5.798255 17 6 0 -2.208661 7.236082 8.038992 18 6 0 -0.890092 7.008184 7.764562 19 6 0 2.997581 4.747214 11.271072 20 6 0 0.110576 6.431332 8.681487 21 6 0 -0.107789 6.401592 10.064138 22 6 0 0.833113 5.847197 10.916915 23 6 0 2.017930 5.319311 10.391283 24 6 0 2.251949 5.351850 9.012389 25 6 0 1.301712 5.905054 8.168323 26 6 0 0.058987 9.653599 2.748374 27 6 0 1.184428 9.329547 1.992911 28 6 0 1.307925 9.805467 0.697715 29 6 0 0.345561 10.605364 0.104149 30 6 0 -0.782879 10.935011 0.846547 31 6 0 -0.904615 10.458178 2.140360 32 1 0 4.038756 11.805489 5.995669 33 1 0 0.814021 12.512952 3.461300 34 1 0 0.913098 7.954414 5.318294 35 1 0 -2.220336 8.953356 4.133333 36 1 0 -2.756988 7.022404 8.944274 37 1 0 -1.010997 6.829488 10.485062 38 1 0 0.658674 5.829563 11.986528 39 1 0 3.171153 4.943505 8.608237 40 1 0 1.476976 5.926897 7.099244 41 1 0 1.959545 8.711342 2.425283 42 1 0 0.477163 10.960380 -0.910684 43 1 0 -1.567725 11.557573 0.433973 44 1 0 -0.945220 11.045644 4.896453 45 1 0 -0.213827 10.059734 6.174855 46 1 0 -0.489602 6.482498 3.612917 47 1 0 -2.265638 6.497493 3.598677 48 1 0 -1.362883 7.423522 2.388151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899905 0.000000 3 F 8.727520 5.419659 0.000000 4 O 4.651061 4.243905 4.788548 0.000000 5 N 5.468925 3.872577 5.517004 2.840308 0.000000 6 N 5.984254 5.181560 6.105955 3.094412 1.352232 7 N 7.657965 5.287994 5.430059 4.454974 2.190501 8 N 2.553320 5.243052 7.424754 2.768529 4.370412 9 N 9.349425 12.644617 13.137318 8.987730 10.100248 10 C 7.260948 5.823973 6.008867 4.044484 2.083244 11 C 6.608327 3.982795 5.083774 3.770211 1.344628 12 C 4.095745 3.021887 5.801193 2.419254 1.447035 13 C 4.035377 2.884651 4.878972 1.403776 2.488186 14 C 2.848529 2.997897 5.891177 2.440807 3.845891 15 C 3.718158 3.810730 5.632537 2.951385 5.044766 16 C 1.733800 4.213768 7.179612 2.945737 4.276666 17 C 1.718290 6.315203 9.541093 4.988938 5.934739 18 C 2.539866 6.324924 8.794105 4.082493 5.337024 19 C 8.192381 11.533046 12.243056 7.958360 9.108465 20 C 3.986410 7.605970 9.487562 4.750122 6.028696 21 C 4.704835 8.678028 10.824959 6.059913 6.997632 22 C 6.079099 9.900951 11.617025 6.941202 7.896193 23 C 6.761243 10.172326 11.204405 6.743600 7.944718 24 C 6.292600 9.280477 9.918250 5.597353 7.105517 25 C 4.975582 7.967320 8.988693 4.468526 6.098938 26 C 5.263936 2.374409 3.622359 2.357768 2.979381 27 C 6.429019 3.622961 2.346722 2.644870 3.598301 28 C 7.599081 4.075525 1.344141 4.029199 4.599039 29 C 7.841484 3.614964 2.350916 4.942667 5.073465 30 C 6.920937 2.342438 3.607688 4.794669 4.652923 31 C 5.597115 1.355071 4.064876 3.684052 3.643543 32 H 8.058932 6.898881 6.640578 4.772346 3.124767 33 H 6.771340 3.358751 4.874640 4.246911 2.133572 34 H 4.134375 4.783026 5.735160 0.973788 3.225651 35 H 2.847532 2.274531 6.229384 3.356968 4.116900 36 H 2.454457 7.225638 10.619879 6.051558 6.859984 37 H 4.432770 8.680722 11.346383 6.560534 7.243697 38 H 6.778234 10.755106 12.655917 7.958141 8.734022 39 H 7.115187 9.726674 9.764465 5.786287 7.437891 40 H 4.914610 7.361992 7.996924 3.632313 5.622937 41 H 6.572209 4.511510 2.587584 2.245941 3.716731 42 H 8.875725 4.501292 2.595320 5.985940 6.035397 43 H 7.359349 2.554863 4.506131 5.764093 5.387047 44 H 4.133137 2.332361 6.141222 3.360036 2.075823 45 H 3.538614 3.866041 6.737701 2.712084 2.044538 46 H 4.209724 4.653219 5.518085 2.611991 5.165895 47 H 3.468464 4.386876 6.610248 3.936394 5.954360 48 H 4.613112 3.477455 4.914568 3.344809 5.238412 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463514 6.423263 0.000000 9 N 9.119345 11.211746 7.625025 0.000000 10 C 1.319968 1.359453 5.748524 9.901035 0.000000 11 C 2.203669 1.320927 5.644838 11.274771 2.087686 12 C 2.436567 3.601611 3.344887 9.963681 3.473486 13 C 3.302298 4.373926 2.956938 9.970927 4.272992 14 C 4.628630 5.867482 2.474809 10.038048 5.724821 15 C 5.747206 6.876454 3.182773 10.375903 6.759060 16 C 4.749442 6.432244 1.302665 8.885526 6.008323 17 C 6.071201 8.064644 2.305076 7.760391 7.389448 18 C 5.268264 7.374946 1.379602 6.862489 6.574166 19 C 8.195912 10.345182 6.482758 1.159722 9.063073 20 C 5.631843 7.859986 2.463301 5.387841 6.859842 21 C 6.515449 8.768324 3.726288 4.831166 7.705583 22 C 7.223439 9.478621 4.871051 3.508519 8.306495 23 C 7.149661 9.361674 5.079937 2.595354 8.136878 24 C 6.351279 8.513250 4.247551 3.509867 7.335806 25 C 5.541424 7.723348 2.868386 4.832664 6.656895 26 C 4.001440 4.279280 4.422367 11.313612 4.597206 27 C 4.343798 4.330981 5.190340 11.489903 4.673246 28 C 5.407693 4.864528 6.541477 12.805164 5.488125 29 C 6.101330 5.328136 7.210780 13.888594 6.167925 30 C 5.863523 5.282296 6.683047 13.752340 6.110278 31 C 4.881975 4.777104 5.351971 12.529914 5.373984 32 H 2.099048 2.151111 6.380544 9.615930 1.080750 33 H 3.231793 2.148229 6.121216 12.213056 3.147345 34 H 3.252171 4.995469 1.934766 8.132784 4.370268 35 H 5.106053 6.105096 3.316690 10.931873 6.142791 36 H 6.942031 8.962468 3.347690 7.717856 8.249472 37 H 6.879620 9.088917 4.065508 5.634820 8.096003 38 H 8.041440 10.281087 5.828102 3.490206 9.094609 39 H 6.614233 8.660528 4.887818 3.492653 7.475506 40 H 5.154994 7.220370 2.524852 5.646467 6.240612 41 H 4.134194 4.402938 4.941119 10.689966 4.475314 42 H 7.037926 6.035705 8.285591 14.891495 6.976702 43 H 6.662122 5.962762 7.441177 14.661009 6.884698 44 H 3.260859 3.971265 4.038622 10.877790 4.124569 45 H 2.517326 4.194790 2.735370 9.115643 3.752058 46 H 5.641582 6.902098 3.002999 9.652769 6.636838 47 H 6.653956 7.874206 3.486380 10.574983 7.729588 48 H 6.076765 6.861513 4.185438 11.332837 6.940298 11 12 13 14 15 11 C 0.000000 12 C 2.523363 0.000000 13 C 3.343310 1.553586 0.000000 14 C 4.761061 2.549750 1.563954 0.000000 15 C 5.837610 3.921412 2.559945 1.535497 0.000000 16 C 5.441424 2.967573 2.521358 1.506410 2.487575 17 C 7.218505 4.773859 4.810719 3.917152 4.684650 18 C 6.663144 4.354260 4.257297 3.669183 4.360297 19 C 10.320582 8.892745 8.892069 8.910694 9.277857 20 C 7.364730 5.317816 5.262690 4.931837 5.495658 21 C 8.333762 6.337648 6.493232 6.137940 6.787656 22 C 9.203471 7.409624 7.555673 7.334520 7.902951 23 C 9.205784 7.603752 7.590170 7.529055 7.943126 24 C 8.337593 6.779686 6.571987 6.589838 6.879523 25 C 7.374199 5.594054 5.324034 5.230309 5.568471 26 C 3.217933 2.512226 1.526222 2.538046 3.004126 27 C 3.598867 3.566864 2.532851 3.629333 3.682934 28 C 4.232831 4.701718 3.806331 4.779295 4.686427 29 C 4.541034 5.063386 4.350674 5.133843 5.128033 30 C 4.239548 4.382930 3.849011 4.427741 4.661059 31 C 3.582736 3.107832 2.563049 3.125054 3.626674 32 H 3.131150 4.459891 5.201377 6.633847 7.613422 33 H 1.080503 2.856356 3.533853 4.814181 5.835960 34 H 4.357521 2.650534 1.924607 2.493804 3.082586 35 H 4.878142 2.751530 2.166670 1.092228 2.154834 36 H 8.142968 5.731967 5.869752 4.953876 5.684598 37 H 8.572906 6.486234 6.781743 6.303530 7.067622 38 H 10.031690 8.262078 8.512153 8.264146 8.883639 39 H 8.590106 7.243219 6.917022 7.065323 7.216720 40 H 6.840592 5.127973 4.620621 4.608435 4.789487 41 H 3.899625 3.805988 2.724603 3.871231 3.833534 42 H 5.364641 6.107891 5.433513 6.185650 6.096204 43 H 4.897753 5.066027 4.698249 5.102188 5.374282 44 H 2.737977 1.090480 2.190020 2.810302 4.228796 45 H 3.309943 1.090374 2.180575 2.760247 4.196904 46 H 6.016400 4.218716 2.780141 2.168988 1.091969 47 H 6.795657 4.716252 3.511054 2.172041 1.092416 48 H 5.800360 4.242753 2.824390 2.173843 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735408 6.614059 5.702772 0.000000 20 C 3.596513 2.537574 1.474736 4.228121 0.000000 21 C 4.717052 3.035004 2.503598 3.719810 1.400103 22 C 5.972993 4.411783 3.775534 2.453633 2.420829 23 C 6.316696 5.203014 4.267147 1.435633 2.792488 24 C 5.538192 4.939117 3.764697 2.454222 2.420797 25 C 4.155488 3.756472 2.486750 3.720702 1.399683 26 C 3.866612 6.243177 5.749879 10.263739 6.751852 27 C 4.882791 7.242289 6.557767 10.505692 7.368165 28 C 6.138541 8.535951 7.911788 11.842160 8.749803 29 C 6.585627 8.990987 8.552688 12.886090 9.541933 30 C 5.873680 8.212564 7.955526 12.698482 9.081172 31 C 4.527068 6.846628 6.598054 11.454788 7.748061 32 H 6.802795 8.005304 7.101878 8.873172 7.178147 33 H 5.698869 7.611651 7.191978 11.227964 8.045577 34 H 2.460200 4.202806 3.182934 7.075788 3.778212 35 H 2.119956 4.266537 4.328864 9.791098 5.699075 36 H 3.490068 1.079748 2.208443 6.611017 2.939616 37 H 4.822922 2.753720 2.729042 4.585017 2.160864 38 H 6.859964 5.077691 4.648959 2.674667 3.403797 39 H 6.179716 5.875572 4.633401 2.675696 3.403840 40 H 3.777653 4.022563 2.686046 4.594349 2.150581 41 H 4.905041 7.145913 6.287216 9.748837 6.910661 42 H 7.650944 10.058864 9.630635 13.905075 10.613972 43 H 6.516825 8.770542 8.654112 13.589177 9.854772 44 H 3.358763 5.097509 4.952794 9.790387 6.060781 45 H 2.576691 3.927771 3.506631 8.031653 4.421962 46 H 2.771949 4.807619 4.203914 8.591799 5.104238 47 H 2.697760 4.501685 4.416733 9.467345 5.611215 48 H 3.440291 5.716859 5.413116 10.250979 6.539236 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413992 2.788852 2.407823 1.386157 0.000000 26 C 8.007731 9.045055 9.002086 7.908983 6.706101 27 C 8.682594 9.585824 9.343948 8.138473 7.062338 28 C 10.065807 10.969293 10.704903 9.479435 8.427529 29 C 10.820286 11.823441 11.686073 10.516200 9.382859 30 C 10.294251 11.397789 11.422898 10.347117 9.124384 31 C 8.937398 10.065226 10.150219 9.124871 7.869889 32 H 7.934002 8.366365 8.091704 7.344572 6.857621 33 H 9.044110 10.000943 10.060941 9.174073 8.127621 34 H 5.096714 5.982584 5.822339 4.712981 3.531793 35 H 6.793290 8.061560 8.386364 7.535075 6.162638 36 H 2.942407 4.261601 5.272020 5.280610 4.280610 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147153 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147768 40 H 3.395204 3.872406 3.391063 2.142752 1.083570 41 H 8.243841 9.032165 8.658316 7.400112 6.425769 42 H 11.898379 12.890440 12.725175 11.535720 10.424229 43 H 11.020691 12.176391 12.284985 11.255671 10.000240 44 H 6.998105 8.150600 8.471381 7.718945 6.494575 45 H 5.340390 6.428739 6.725371 6.024601 4.850994 46 H 6.463016 7.449938 7.320312 6.160257 4.928892 47 H 6.816722 7.973817 8.116438 7.143485 5.827404 48 H 7.844767 8.946900 8.939112 7.825558 6.543409 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385383 0.000000 29 C 2.824873 2.428751 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379002 2.720769 2.393899 1.384247 32 H 5.569032 5.504502 6.286958 7.056202 7.107697 33 H 3.042078 3.525257 3.900233 3.889576 3.446291 34 H 3.197065 3.608709 4.993199 5.876814 5.635319 35 H 2.757493 4.039225 4.997818 5.054432 4.098317 36 H 7.296717 8.317398 9.605972 10.030515 9.207540 37 H 8.305228 9.120680 10.489328 11.129278 10.478947 38 H 10.016305 10.601824 11.986102 12.810045 12.338673 39 H 8.136864 8.182113 9.470303 10.600006 10.572433 40 H 5.901616 6.143146 7.486752 8.491143 8.323723 41 H 2.145776 1.081632 2.146208 3.402928 3.867556 42 H 3.907845 3.404513 2.147309 1.083163 2.162454 43 H 3.409950 3.868945 3.377690 2.162440 1.083413 44 H 2.749630 3.988852 4.923830 4.982583 4.054668 45 H 3.461234 4.469557 5.690293 6.120792 5.429622 46 H 3.332306 3.678652 4.771962 5.477862 5.250112 47 H 4.010973 4.743624 5.668212 5.992052 5.428108 48 H 2.669217 3.205923 3.957834 4.273121 3.878595 31 32 33 34 35 31 C 0.000000 32 H 6.412143 0.000000 33 H 2.986752 4.162025 0.000000 34 H 4.435334 5.005933 4.923263 0.000000 35 H 2.822686 7.125952 4.725428 3.495772 0.000000 36 H 7.844048 8.817841 8.541735 5.242700 5.211691 37 H 9.100152 8.391379 9.217683 5.626996 6.805716 38 H 10.991587 9.111918 10.833806 7.003218 8.928575 39 H 9.426396 7.393584 9.452173 4.998810 8.072906 40 H 7.127063 6.506801 7.553164 2.756912 5.623717 41 H 3.366901 5.161834 4.103389 3.168203 4.521881 42 H 3.386795 7.816448 4.651687 6.930082 6.061910 43 H 2.135448 7.901048 3.968648 6.556968 4.570899 44 H 2.818300 5.160006 2.703254 3.631391 2.566309 45 H 4.112554 4.600460 3.799754 2.536933 3.068870 46 H 4.259893 7.383615 6.171612 2.653755 3.061276 47 H 4.434648 8.582878 6.759358 3.896674 2.513797 48 H 3.079050 7.835402 5.638516 3.748023 2.474121 36 37 38 39 40 36 H 0.000000 37 H 2.336606 0.000000 38 H 4.727042 2.458059 0.000000 39 H 6.291073 4.956792 4.302383 0.000000 40 H 4.746654 4.297493 4.956273 2.472722 0.000000 41 H 8.221645 8.793494 10.070468 7.341220 5.461861 42 H 11.094484 12.212367 13.881509 11.578869 9.512861 43 H 9.716344 11.121561 13.085430 11.533492 9.241242 44 H 5.987806 7.000918 8.947019 8.243662 6.076257 45 H 4.833500 5.444984 7.240936 6.599639 4.560006 46 H 5.818583 6.900626 8.477159 6.381446 4.041114 47 H 5.393734 7.007614 8.908074 7.554420 5.156230 48 H 6.714698 8.126295 9.937617 8.086868 5.700797 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950553 2.519187 0.000000 44 H 4.471387 5.979404 4.534679 0.000000 45 H 4.538832 7.175896 6.085580 1.772362 0.000000 46 H 3.518030 6.438091 6.084769 4.762074 4.408650 47 H 4.912245 6.911921 6.008897 4.910541 4.851411 48 H 3.563479 5.174692 4.577242 4.425583 4.754899 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321117 0.0729816 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5292257190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4867716311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000022 -0.000005 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2781 373. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000000161 0.000001630 0.000000724 2 9 0.000000076 0.000001729 0.000001204 3 9 -0.000001244 -0.000000114 -0.000000418 4 8 -0.000000235 0.000000277 -0.000000638 5 7 0.000001238 -0.000000215 0.000000052 6 7 0.000001439 -0.000001221 -0.000000189 7 7 0.000001458 -0.000001087 -0.000000288 8 7 -0.000000597 0.000000323 0.000000174 9 7 0.000000093 -0.000003170 -0.000001570 10 6 0.000001672 -0.000001376 -0.000000224 11 6 0.000001668 -0.000000341 0.000000449 12 6 0.000001212 0.000000272 0.000000528 13 6 -0.000000226 0.000000160 0.000000301 14 6 -0.000000584 0.000001199 0.000000427 15 6 -0.000001480 0.000001089 0.000000334 16 6 -0.000000093 0.000000736 0.000000752 17 6 0.000000185 0.000000961 0.000000297 18 6 0.000000472 0.000000167 -0.000000085 19 6 -0.000000370 -0.000002353 -0.000001949 20 6 0.000000089 -0.000000495 -0.000000425 21 6 0.000000328 -0.000000691 -0.000000403 22 6 0.000000436 -0.000001242 -0.000000452 23 6 -0.000000270 -0.000001659 -0.000000844 24 6 -0.000000629 -0.000001679 -0.000001285 25 6 -0.000000629 -0.000000756 -0.000000670 26 6 0.000000060 0.000000910 0.000000313 27 6 -0.000000758 0.000000261 -0.000000358 28 6 -0.000000944 0.000000352 -0.000000075 29 6 -0.000000402 0.000000894 0.000000514 30 6 -0.000000202 0.000001442 0.000000520 31 6 0.000000151 0.000001118 0.000000772 32 1 0.000001915 -0.000002020 -0.000000474 33 1 0.000001585 0.000000022 0.000000807 34 1 -0.000000401 -0.000000478 0.000000031 35 1 -0.000000102 0.000001522 0.000000834 36 1 0.000000161 0.000000882 0.000000934 37 1 0.000000637 -0.000000172 0.000000092 38 1 0.000000680 -0.000001380 -0.000000715 39 1 -0.000000979 -0.000002085 -0.000001461 40 1 -0.000000960 -0.000000935 -0.000000739 41 1 -0.000000847 -0.000000342 -0.000000439 42 1 -0.000000685 0.000001027 0.000000398 43 1 -0.000000027 0.000001887 0.000001170 44 1 0.000001170 0.000000612 0.000000866 45 1 0.000000928 0.000000310 0.000000569 46 1 -0.000001699 0.000000800 -0.000000152 47 1 -0.000001600 0.000001709 0.000000396 48 1 -0.000001528 0.000001522 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003170 RMS 0.000000967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000430 RMS 0.000000110 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= -6.19D-10 DEPred=-6.97D-10 R= 8.88D-01 Trust test= 8.88D-01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00243 0.00269 0.00391 0.00522 Eigenvalues --- 0.00650 0.00943 0.01036 0.01202 0.01471 Eigenvalues --- 0.01519 0.01767 0.01863 0.01912 0.02019 Eigenvalues --- 0.02040 0.02087 0.02101 0.02169 0.02180 Eigenvalues --- 0.02182 0.02227 0.02231 0.02264 0.02331 Eigenvalues --- 0.02379 0.02437 0.02501 0.02562 0.02740 Eigenvalues --- 0.03007 0.03314 0.03525 0.03996 0.04571 Eigenvalues --- 0.04881 0.05071 0.05245 0.05411 0.05564 Eigenvalues --- 0.05660 0.05661 0.06367 0.06687 0.07145 Eigenvalues --- 0.07953 0.08657 0.08889 0.09497 0.10819 Eigenvalues --- 0.11261 0.12743 0.13421 0.13575 0.14888 Eigenvalues --- 0.14975 0.15177 0.15570 0.15732 0.15890 Eigenvalues --- 0.15913 0.15999 0.16060 0.16133 0.16528 Eigenvalues --- 0.16995 0.18008 0.18782 0.19126 0.20342 Eigenvalues --- 0.21311 0.21744 0.21909 0.22124 0.22614 Eigenvalues --- 0.22943 0.23332 0.23687 0.24336 0.24833 Eigenvalues --- 0.24973 0.25776 0.26392 0.26860 0.28030 Eigenvalues --- 0.28591 0.28626 0.29465 0.30103 0.31193 Eigenvalues --- 0.32058 0.33793 0.33917 0.34417 0.34559 Eigenvalues --- 0.34694 0.34827 0.35009 0.35200 0.35367 Eigenvalues --- 0.35466 0.35544 0.35608 0.35664 0.35731 Eigenvalues --- 0.35770 0.36113 0.36249 0.37423 0.37870 Eigenvalues --- 0.38278 0.39226 0.39612 0.40762 0.42474 Eigenvalues --- 0.42612 0.43096 0.44153 0.44640 0.45107 Eigenvalues --- 0.46346 0.46636 0.46903 0.47556 0.47643 Eigenvalues --- 0.48897 0.49491 0.49821 0.50203 0.51519 Eigenvalues --- 0.52731 0.53896 0.55485 0.56665 0.59331 Eigenvalues --- 0.64502 0.67916 1.27176 Eigenvalue 1 is 1.73D-07 Eigenvector: D32 D30 D75 D76 D31 1 0.27771 0.26704 0.25115 0.24506 0.24222 D38 D73 D35 D36 D74 1 0.23810 0.23164 0.22993 0.22744 0.22555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 103 102 101 100 99 RFO step: Lambda=-5.55612405D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.53254 0.03245 0.10689 0.01501 0.31311 Iteration 1 RMS(Cart)= 0.00001099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86213 0.00000 0.00000 0.00000 0.00000 1.86213 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 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D51 -1.06648 0.00000 0.00000 0.00000 0.00000 -1.06648 D52 -2.13190 0.00000 0.00000 0.00000 0.00000 -2.13190 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00572 0.00000 0.00000 0.00000 0.00000 1.00572 D55 3.10258 0.00000 0.00000 0.00000 0.00000 3.10258 D56 -1.08943 0.00000 0.00000 0.00000 0.00000 -1.08943 D57 -1.13280 0.00000 0.00000 0.00000 0.00000 -1.13281 D58 0.96405 0.00000 0.00000 0.00000 0.00000 0.96405 D59 3.05523 0.00000 0.00000 0.00000 0.00000 3.05523 D60 3.08364 0.00000 0.00000 0.00000 0.00000 3.08364 D61 -1.10268 0.00000 0.00000 0.00000 0.00000 -1.10269 D62 0.98849 0.00000 0.00000 0.00000 0.00000 0.98849 D63 2.36882 0.00000 0.00000 0.00000 0.00001 2.36882 D64 -0.78778 0.00000 0.00000 0.00000 0.00000 -0.78778 D65 -1.76584 0.00000 0.00000 0.00001 0.00001 -1.76583 D66 1.36075 0.00000 0.00000 0.00000 0.00001 1.36076 D67 0.30881 0.00000 0.00000 0.00000 0.00001 0.30882 D68 -2.84779 0.00000 0.00000 0.00000 0.00001 -2.84778 D69 -0.01463 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13854 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00236 D95 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10909 0.00000 0.00000 0.00000 0.00000 -3.10910 D102 0.02650 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13710 0.00000 0.00000 0.00000 0.00000 3.13710 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.778379D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992413 7.926268 6.674478 2 9 0 -2.012829 10.810190 2.836184 3 9 0 2.405682 9.478125 -0.005483 4 8 0 1.073166 8.394365 4.464424 5 7 0 1.118373 11.165211 5.087066 6 7 0 2.145361 10.901999 5.926440 7 7 0 2.710398 12.537569 4.470314 8 7 0 -0.510272 7.358261 6.485307 9 7 0 3.788265 4.284514 11.982189 10 6 0 3.071101 11.749471 5.517647 11 6 0 1.475788 12.135517 4.227540 12 6 0 -0.105464 10.395145 5.143023 13 6 0 -0.065145 9.168723 4.190189 14 6 0 -1.364586 8.317170 4.369811 15 6 0 -1.370785 7.101470 3.431842 16 6 0 -1.497891 7.857762 5.798252 17 6 0 -2.208660 7.236074 8.038986 18 6 0 -0.890088 7.008186 7.764560 19 6 0 2.997580 4.747209 11.271073 20 6 0 0.110580 6.431337 8.681487 21 6 0 -0.107781 6.401608 10.064138 22 6 0 0.833120 5.847212 10.916917 23 6 0 2.017931 5.319313 10.391285 24 6 0 2.251947 5.351842 9.012390 25 6 0 1.301712 5.905048 8.168323 26 6 0 0.058986 9.653603 2.748372 27 6 0 1.184426 9.329550 1.992907 28 6 0 1.307919 9.805466 0.697709 29 6 0 0.345552 10.605357 0.104142 30 6 0 -0.782887 10.935004 0.846540 31 6 0 -0.904619 10.458177 2.140355 32 1 0 4.038755 11.805475 5.995695 33 1 0 0.814034 12.512960 3.461312 34 1 0 0.913104 7.954425 5.318296 35 1 0 -2.220334 8.953357 4.133332 36 1 0 -2.756987 7.022389 8.944266 37 1 0 -1.010985 6.829513 10.485062 38 1 0 0.658683 5.829585 11.986530 39 1 0 3.171145 4.943485 8.608237 40 1 0 1.476971 5.926882 7.099243 41 1 0 1.959545 8.711348 2.425279 42 1 0 0.477150 10.960368 -0.910693 43 1 0 -1.567736 11.557562 0.433965 44 1 0 -0.945220 11.045650 4.896444 45 1 0 -0.213839 10.059741 6.174853 46 1 0 -0.489597 6.482503 3.612909 47 1 0 -2.265633 6.497493 3.598674 48 1 0 -1.362884 7.423527 2.388148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899907 0.000000 3 F 8.727518 5.419659 0.000000 4 O 4.651063 4.243906 4.788549 0.000000 5 N 5.468929 3.872588 5.517018 2.840302 0.000000 6 N 5.984251 5.181569 6.105972 3.094401 1.352232 7 N 7.657969 5.288014 5.430083 4.454964 2.190501 8 N 2.553320 5.243052 7.424754 2.768530 4.370403 9 N 9.349426 12.644625 13.137329 8.987737 10.100248 10 C 7.260946 5.823988 6.008890 4.044473 2.083244 11 C 6.608335 3.982814 5.083790 3.770203 1.344628 12 C 4.095752 3.021888 5.801197 2.419253 1.447035 13 C 4.035379 2.884652 4.878973 1.403776 2.488186 14 C 2.848528 2.997896 5.891174 2.440808 3.845891 15 C 3.718152 3.810726 5.632531 2.951390 5.044767 16 C 1.733800 4.213768 7.179610 2.945739 4.276662 17 C 1.718290 6.315205 9.541092 4.988940 5.934736 18 C 2.539867 6.324925 8.794105 4.082495 5.337017 19 C 8.192382 11.533052 12.243065 7.958366 9.108463 20 C 3.986411 7.605971 9.487564 4.750124 6.028688 21 C 4.704837 8.678026 10.824958 6.059911 6.997615 22 C 6.079101 9.900951 11.617027 6.941202 7.896179 23 C 6.761244 10.172330 11.204412 6.743605 7.944713 24 C 6.292600 9.280484 9.918260 5.597362 7.105519 25 C 4.975582 7.967327 8.988700 4.468535 6.098940 26 C 5.263937 2.374410 3.622359 2.357769 2.979388 27 C 6.429019 3.622961 2.346722 2.644871 3.598310 28 C 7.599079 4.075525 1.344141 4.029200 4.599053 29 C 7.841482 3.614964 2.350916 4.942668 5.073483 30 C 6.920936 2.342438 3.607688 4.794670 4.652940 31 C 5.597116 1.355071 4.064876 3.684053 3.643556 32 H 8.058927 6.898896 6.640604 4.772334 3.124768 33 H 6.771353 3.358775 4.874653 4.246906 2.133571 34 H 4.134379 4.783028 5.735161 0.973789 3.225639 35 H 2.847532 2.274529 6.229382 3.356969 4.116901 36 H 2.454458 7.225640 10.619878 6.051560 6.859984 37 H 4.432773 8.680715 11.346378 6.560528 7.243673 38 H 6.778237 10.755103 12.655917 7.958140 8.734004 39 H 7.115186 9.726685 9.764480 5.786301 7.437902 40 H 4.914608 7.362002 7.996935 3.632328 5.622948 41 H 6.572209 4.511511 2.587584 2.245942 3.716736 42 H 8.875722 4.501292 2.595320 5.985941 6.035416 43 H 7.359347 2.554863 4.506132 5.764093 5.387065 44 H 4.133153 2.332360 6.141218 3.360035 2.075824 45 H 3.538616 3.866038 6.737709 2.712089 2.044537 46 H 4.209721 4.653215 5.518075 2.611996 5.165894 47 H 3.468455 4.386873 6.610242 3.936398 5.954360 48 H 4.613105 3.477449 4.914563 3.344816 5.238416 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.463496 6.423250 0.000000 9 N 9.119338 11.211734 7.625027 0.000000 10 C 1.319968 1.359453 5.748506 9.901020 0.000000 11 C 2.203668 1.320927 5.644831 11.274767 2.087686 12 C 2.436566 3.601610 3.344886 9.963690 3.473486 13 C 3.302295 4.373927 2.956937 9.970934 4.272990 14 C 4.628624 5.867484 2.474809 10.038051 5.724817 15 C 5.747202 6.876457 3.182778 10.375908 6.759057 16 C 4.749431 6.432240 1.302665 8.885528 6.008313 17 C 6.071191 8.064640 2.305075 7.760390 7.389437 18 C 5.268247 7.374934 1.379602 6.862490 6.574149 19 C 8.195903 10.345169 6.482760 1.159722 9.063056 20 C 5.631824 7.859969 2.463301 5.387842 6.859820 21 C 6.515422 8.768297 3.726287 4.831167 7.705551 22 C 7.223415 9.478594 4.871051 3.508520 8.306464 23 C 7.149648 9.361658 5.079939 2.595355 8.136857 24 C 6.351275 8.513243 4.247554 3.509867 7.335795 25 C 5.541417 7.723342 2.868389 4.832665 6.656884 26 C 4.001446 4.279291 4.422368 11.313620 4.597215 27 C 4.343808 4.330995 5.190341 11.489913 4.673259 28 C 5.407709 4.864554 6.541477 12.805175 5.488148 29 C 6.101349 5.328170 7.210779 13.888604 6.167954 30 C 5.863540 5.282328 6.683046 13.752349 6.110305 31 C 4.881986 4.777126 5.351971 12.529922 5.374001 32 H 2.099048 2.151112 6.380523 9.615908 1.080750 33 H 3.231792 2.148228 6.121213 12.213055 3.147345 34 H 3.252151 4.995453 1.934768 8.132789 4.370247 35 H 5.106049 6.105101 3.316690 10.931875 6.142790 36 H 6.942022 8.962464 3.347689 7.717853 8.249463 37 H 6.879586 9.088883 4.065504 5.634821 8.095964 38 H 8.041412 10.281056 5.828101 3.490207 9.094574 39 H 6.614239 8.660531 4.887822 3.492653 7.475506 40 H 5.154998 7.220374 2.524856 5.646468 6.240613 41 H 4.134199 4.402944 4.941120 10.689977 4.475320 42 H 7.037949 6.035743 8.285590 14.891505 6.976734 43 H 6.662141 5.962797 7.441176 14.661017 6.884726 44 H 3.260861 3.971266 4.038627 10.877804 4.124571 45 H 2.517327 4.194789 2.735369 9.115658 3.752058 46 H 5.641575 6.902096 3.003007 9.652777 6.636833 47 H 6.653949 7.874209 3.486383 10.574983 7.729584 48 H 6.076764 6.861521 4.185442 11.332844 6.940302 11 12 13 14 15 11 C 0.000000 12 C 2.523363 0.000000 13 C 3.343312 1.553586 0.000000 14 C 4.761064 2.549750 1.563954 0.000000 15 C 5.837614 3.921412 2.559946 1.535497 0.000000 16 C 5.441423 2.967574 2.521359 1.506410 2.487575 17 C 7.218505 4.773863 4.810720 3.917151 4.684648 18 C 6.663138 4.354261 4.257298 3.669183 4.360300 19 C 10.320577 8.892754 8.892075 8.910697 9.277861 20 C 7.364721 5.317818 5.262692 4.931838 5.495661 21 C 8.333743 6.337643 6.493229 6.137939 6.787661 22 C 9.203454 7.409622 7.555673 7.334521 7.902955 23 C 9.205775 7.603758 7.590175 7.529058 7.943130 24 C 8.337592 6.779697 6.571994 6.589841 6.879527 25 C 7.374199 5.594064 5.324042 5.230312 5.568475 26 C 3.217944 2.512227 1.526222 2.538046 3.004124 27 C 3.598878 3.566866 2.532852 3.629332 3.682931 28 C 4.232851 4.701721 3.806331 4.779293 4.686420 29 C 4.541061 5.063391 4.350675 5.133839 5.128024 30 C 4.239576 4.382934 3.849012 4.427738 4.661051 31 C 3.582757 3.107834 2.563050 3.125052 3.626669 32 H 3.131150 4.459891 5.201375 6.633842 7.613418 33 H 1.080503 2.856356 3.533857 4.814189 5.835969 34 H 4.357509 2.650531 1.924608 2.493808 3.082595 35 H 4.878149 2.751528 2.166670 1.092228 2.154834 36 H 8.142970 5.731973 5.869754 4.953875 5.684596 37 H 8.572881 6.486223 6.781736 6.303526 7.067625 38 H 10.031668 8.262074 8.512151 8.264146 8.883644 39 H 8.590114 7.243236 6.917034 7.065328 7.216723 40 H 6.840602 5.127990 4.620633 4.608440 4.789489 41 H 3.899627 3.805990 2.724604 3.871231 3.833533 42 H 5.364671 6.107896 5.433514 6.185646 6.096194 43 H 4.897783 5.066031 4.698249 5.102185 5.374273 44 H 2.737977 1.090480 2.190020 2.810305 4.228797 45 H 3.309941 1.090374 2.180577 2.760243 4.196903 46 H 6.016400 4.218717 2.780141 2.168988 1.091969 47 H 6.795662 4.716253 3.511055 2.172042 1.092416 48 H 5.800368 4.242754 2.824392 2.173843 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735410 6.614059 5.702773 0.000000 20 C 3.596514 2.537574 1.474736 4.228121 0.000000 21 C 4.717051 3.035007 2.503598 3.719811 1.400103 22 C 5.972993 4.411785 3.775535 2.453634 2.420829 23 C 6.316698 5.203014 4.267148 1.435633 2.792488 24 C 5.538194 4.939115 3.764696 2.454221 2.420797 25 C 4.155490 3.756470 2.486750 3.720702 1.399683 26 C 3.866612 6.243178 5.749880 10.263746 6.751853 27 C 4.882790 7.242289 6.557768 10.505700 7.368167 28 C 6.138539 8.535950 7.911788 11.842168 8.749805 29 C 6.585625 8.990986 8.552687 12.886098 9.541935 30 C 5.873679 8.212563 7.955526 12.698489 9.081173 31 C 4.527067 6.846628 6.598055 11.454795 7.748063 32 H 6.802784 8.005289 7.101856 8.873149 7.178119 33 H 5.698874 7.611656 7.191976 11.227962 8.045572 34 H 2.460203 4.202808 3.182936 7.075792 3.778214 35 H 2.119956 4.266536 4.328864 9.791101 5.699075 36 H 3.490068 1.079748 2.208443 6.611015 2.939615 37 H 4.822920 2.753725 2.729042 4.585019 2.160864 38 H 6.859963 5.077694 4.648960 2.674669 3.403797 39 H 6.179718 5.875569 4.633400 2.675695 3.403840 40 H 3.777655 4.022559 2.686044 4.594349 2.150580 41 H 4.905040 7.145913 6.287217 9.748846 6.910663 42 H 7.650941 10.058862 9.630634 13.905084 10.613973 43 H 6.516823 8.770541 8.654112 13.589184 9.854773 44 H 3.358770 5.097522 4.952802 9.790400 6.060789 45 H 2.576689 3.927773 3.506632 8.031667 4.421966 46 H 2.771952 4.807620 4.203920 8.591806 5.104245 47 H 2.697759 4.501680 4.416734 9.467345 5.611217 48 H 3.440291 5.716857 5.413119 10.250985 6.539240 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407704 1.399552 0.000000 24 C 2.788637 2.426043 1.398990 0.000000 25 C 2.413992 2.788852 2.407824 1.386157 0.000000 26 C 8.007729 9.045056 9.002092 7.908991 6.706109 27 C 8.682592 9.585825 9.343954 8.138482 7.062346 28 C 10.065806 10.969294 10.704910 9.479444 8.427536 29 C 10.820284 11.823442 11.686078 10.516209 9.382865 30 C 10.294249 11.397789 11.422903 10.347126 9.124391 31 C 8.937395 10.065226 10.150224 9.124879 7.869896 32 H 7.933963 8.366326 8.091677 7.344556 6.857605 33 H 9.044097 10.000930 10.060937 9.174076 8.127625 34 H 5.096712 5.982584 5.822343 4.712989 3.531801 35 H 6.793288 8.061559 8.386366 7.535078 6.162641 36 H 2.942410 4.261603 5.272018 5.280605 4.280605 37 H 1.084462 2.133574 3.385828 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391064 2.142752 1.083570 41 H 8.243840 9.032166 8.658323 7.400122 6.425778 42 H 11.898377 12.890440 12.725180 11.535729 10.424236 43 H 11.020688 12.176390 12.284990 11.255678 10.000246 44 H 6.998107 8.150604 8.471392 7.718959 6.494589 45 H 5.340386 6.428740 6.725381 6.024618 4.851009 46 H 6.463025 7.449947 7.320320 6.160264 4.928898 47 H 6.816725 7.973821 8.116439 7.143484 5.827403 48 H 7.844771 8.946905 8.939118 7.825565 6.543415 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428751 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379002 2.720769 2.393900 1.384247 32 H 5.569041 5.504516 6.286983 7.056233 7.107724 33 H 3.042090 3.525267 3.900250 3.889604 3.446323 34 H 3.197066 3.608711 4.993200 5.876815 5.635320 35 H 2.757492 4.039225 4.997816 5.054429 4.098314 36 H 7.296719 8.317399 9.605971 10.030514 9.207540 37 H 8.305221 9.120675 10.489322 11.129272 10.478940 38 H 10.016303 10.601824 11.986101 12.810044 12.338671 39 H 8.136877 8.182127 9.470318 10.600019 10.572446 40 H 5.901628 6.143159 7.486764 8.491154 8.323734 41 H 2.145776 1.081632 2.146207 3.402928 3.867557 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409950 3.868945 3.377691 2.162440 1.083413 44 H 2.749626 3.988849 4.923826 4.982580 4.054666 45 H 3.461236 4.469563 5.690299 6.120796 5.429624 46 H 3.332302 3.678646 4.771952 5.477850 5.250103 47 H 4.010972 4.743622 5.668206 5.992044 5.428101 48 H 2.669216 3.205921 3.957828 4.273112 3.878585 31 32 33 34 35 31 C 0.000000 32 H 6.412160 0.000000 33 H 2.986777 4.162025 0.000000 34 H 4.435335 5.005911 4.923255 0.000000 35 H 2.822684 7.125950 4.725440 3.495775 0.000000 36 H 7.844049 8.817828 8.541742 5.242702 5.211690 37 H 9.100145 8.391334 9.217664 5.626990 6.805711 38 H 10.991585 9.111874 10.833789 7.003216 8.928573 39 H 9.426408 7.393579 9.452183 4.998822 8.072911 40 H 7.127073 6.506797 7.553176 2.756928 5.623722 41 H 3.366902 5.161841 4.103391 3.168204 4.521880 42 H 3.386795 7.816485 4.651717 6.930083 6.061906 43 H 2.135448 7.901078 3.968683 6.556969 4.570895 44 H 2.818297 5.160008 2.703253 3.631391 2.566310 45 H 4.112554 4.600461 3.799752 2.536936 3.068862 46 H 4.259887 7.383608 6.171616 2.653765 3.061276 47 H 4.434644 8.582872 6.759369 3.896681 2.513798 48 H 3.079043 7.835405 5.638528 3.748032 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336616 0.000000 38 H 4.727045 2.458059 0.000000 39 H 6.291066 4.956792 4.302383 0.000000 40 H 4.746646 4.297492 4.956273 2.472722 0.000000 41 H 8.221645 8.793489 10.070468 7.341235 5.461875 42 H 11.094483 12.212360 13.881508 11.578883 9.512871 43 H 9.716343 11.121554 13.085428 11.533504 9.241252 44 H 5.987821 7.000914 8.947020 8.243681 6.076276 45 H 4.833503 5.444972 7.240933 6.599663 4.560029 46 H 5.818583 6.900634 8.477169 6.381451 4.041118 47 H 5.393728 7.007618 8.908078 7.554417 5.156226 48 H 6.714695 8.126297 9.937622 8.086875 5.700802 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950553 2.519188 0.000000 44 H 4.471384 5.979402 4.534677 0.000000 45 H 4.538839 7.175901 6.085581 1.772361 0.000000 46 H 3.518026 6.438078 6.084758 4.762076 4.408653 47 H 4.912244 6.911911 6.008889 4.910544 4.851409 48 H 3.563481 5.174681 4.577231 4.425582 4.754899 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321115 0.0729815 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5285607108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4861066747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000011 0.000001 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2800 2681. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000154 0.000001741 0.000001246 2 9 0.000000148 0.000001759 0.000001193 3 9 -0.000001242 -0.000000159 -0.000000428 4 8 -0.000000541 -0.000000082 -0.000000615 5 7 0.000001588 -0.000000476 0.000000084 6 7 0.000001464 -0.000001275 0.000000170 7 7 0.000001869 -0.000001332 -0.000000376 8 7 -0.000000117 0.000000329 -0.000000235 9 7 0.000000001 -0.000003165 -0.000001842 10 6 0.000001231 -0.000001197 -0.000000351 11 6 0.000001430 0.000000157 0.000000296 12 6 0.000000953 0.000000258 0.000000606 13 6 -0.000000025 0.000000408 0.000000292 14 6 -0.000000520 0.000001077 0.000000391 15 6 -0.000001452 0.000001248 0.000000439 16 6 -0.000000124 0.000000468 0.000000552 17 6 0.000000051 0.000000835 0.000000587 18 6 -0.000000159 0.000000331 -0.000000178 19 6 -0.000000259 -0.000002082 -0.000001462 20 6 -0.000000074 -0.000000503 -0.000000374 21 6 0.000000374 -0.000000703 -0.000000273 22 6 0.000000106 -0.000001284 -0.000000433 23 6 -0.000000321 -0.000001844 -0.000001275 24 6 -0.000000541 -0.000001685 -0.000001273 25 6 -0.000000552 -0.000000818 -0.000000744 26 6 0.000000065 0.000000760 0.000000415 27 6 -0.000000918 0.000000250 -0.000000123 28 6 -0.000000871 0.000000444 -0.000000226 29 6 -0.000000481 0.000001002 0.000000570 30 6 -0.000000116 0.000001385 0.000000577 31 6 0.000000257 0.000001085 0.000000787 32 1 0.000001792 -0.000002095 -0.000000570 33 1 0.000001509 0.000000066 0.000000656 34 1 -0.000000423 -0.000000397 -0.000000221 35 1 -0.000000037 0.000001458 0.000000863 36 1 0.000000162 0.000000944 0.000000861 37 1 0.000000683 -0.000000261 0.000000110 38 1 0.000000694 -0.000001401 -0.000000711 39 1 -0.000000874 -0.000001965 -0.000001471 40 1 -0.000000856 -0.000000881 -0.000000783 41 1 -0.000000824 -0.000000377 -0.000000407 42 1 -0.000000671 0.000001088 0.000000436 43 1 0.000000000 0.000001924 0.000001151 44 1 0.000001287 0.000000755 0.000000918 45 1 0.000000921 0.000000168 0.000000460 46 1 -0.000001641 0.000000773 -0.000000100 47 1 -0.000001581 0.000001744 0.000000423 48 1 -0.000001519 0.000001528 0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003165 RMS 0.000000965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000140 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= -7.28D-12 DEPred=-8.78D-12 R= 8.29D-01 Trust test= 8.29D-01 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 1 Eigenvalues --- 0.00001 0.00258 0.00389 0.00549 0.00749 Eigenvalues --- 0.00964 0.01015 0.01179 0.01287 0.01647 Eigenvalues --- 0.01731 0.01789 0.01877 0.01929 0.02006 Eigenvalues --- 0.02083 0.02113 0.02151 0.02170 0.02181 Eigenvalues --- 0.02211 0.02228 0.02233 0.02247 0.02316 Eigenvalues --- 0.02430 0.02487 0.02594 0.02663 0.02777 Eigenvalues --- 0.03029 0.03435 0.03791 0.04139 0.04559 Eigenvalues --- 0.04962 0.05190 0.05339 0.05480 0.05595 Eigenvalues --- 0.05779 0.06327 0.06390 0.07393 0.07669 Eigenvalues --- 0.08006 0.08283 0.08867 0.09828 0.10810 Eigenvalues --- 0.12457 0.13649 0.13808 0.14442 0.14753 Eigenvalues --- 0.15038 0.15452 0.15688 0.15774 0.15916 Eigenvalues --- 0.15946 0.16046 0.16062 0.16100 0.16598 Eigenvalues --- 0.17225 0.18205 0.18508 0.19088 0.20522 Eigenvalues --- 0.21075 0.21807 0.21958 0.22356 0.22761 Eigenvalues --- 0.23047 0.23530 0.23965 0.24506 0.24756 Eigenvalues --- 0.25038 0.25520 0.25970 0.27093 0.27432 Eigenvalues --- 0.28265 0.29029 0.30035 0.30261 0.31279 Eigenvalues --- 0.32883 0.33331 0.33766 0.34230 0.34589 Eigenvalues --- 0.34652 0.34870 0.35019 0.35221 0.35425 Eigenvalues --- 0.35475 0.35507 0.35576 0.35624 0.35627 Eigenvalues --- 0.35729 0.35872 0.36468 0.36852 0.37937 Eigenvalues --- 0.38393 0.38839 0.40387 0.40898 0.41812 Eigenvalues --- 0.42685 0.43178 0.44124 0.44519 0.45500 Eigenvalues --- 0.45951 0.46618 0.47036 0.47554 0.47689 Eigenvalues --- 0.48417 0.49087 0.49358 0.50231 0.51247 Eigenvalues --- 0.51836 0.53920 0.54674 0.55844 0.60050 Eigenvalues --- 0.61812 0.66486 1.27849 Eigenvalue 1 is 5.02D-06 Eigenvector: D76 D19 A85 D74 D75 1 -0.29042 -0.22038 -0.20969 -0.20400 -0.19026 D16 D109 D46 D18 D36 1 -0.16515 0.16363 -0.14949 -0.14613 0.14212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 104 103 102 101 100 RFO step: Lambda=-1.14583807D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11341 0.28370 0.03262 0.56828 0.00200 Iteration 1 RMS(Cart)= 0.00002810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00001 0.00001 2.88415 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00001 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63586 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56307 A2 1.86213 0.00000 0.00000 0.00000 0.00000 1.86213 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90192 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85912 A18 1.93073 0.00000 0.00000 -0.00001 -0.00001 1.93072 A19 1.91786 0.00000 0.00000 0.00001 0.00001 1.91787 A20 1.89751 0.00000 0.00000 -0.00001 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91419 A22 1.92939 0.00000 0.00000 0.00001 0.00001 1.92940 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92674 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90258 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11023 0.00000 0.00000 0.00000 0.00000 2.11024 A44 2.24674 0.00000 0.00000 -0.00001 0.00000 2.24673 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07665 0.00000 0.00000 0.00000 0.00000 2.07665 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09525 A57 2.09189 0.00000 0.00000 0.00000 0.00000 2.09190 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11863 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08307 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14107 0.00000 0.00000 0.00001 0.00001 3.14107 A85 3.14240 0.00000 0.00000 0.00002 0.00002 3.14242 D1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D2 3.12797 0.00000 0.00000 0.00000 0.00000 3.12797 D3 0.00815 0.00000 0.00000 0.00000 0.00000 0.00816 D4 -3.11254 0.00000 0.00000 -0.00001 -0.00001 -3.11254 D5 1.25267 0.00000 0.00000 0.00000 0.00000 1.25267 D6 -0.86165 0.00000 0.00000 0.00000 0.00000 -0.86165 D7 -2.96207 0.00000 0.00000 0.00000 0.00000 -2.96208 D8 0.00543 0.00000 0.00000 -0.00001 -0.00001 0.00542 D9 3.08586 0.00000 0.00000 0.00000 0.00000 3.08586 D10 -0.00664 0.00000 0.00000 0.00001 0.00001 -0.00663 D11 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D12 -3.08046 0.00000 0.00000 0.00000 0.00001 -3.08045 D13 0.06780 0.00000 0.00000 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0.00000 -0.01464 D70 3.13797 0.00000 0.00000 -0.00001 -0.00001 3.13795 D71 3.10397 0.00000 0.00000 0.00001 0.00000 3.10398 D72 -0.02661 0.00000 0.00000 0.00000 0.00000 -0.02662 D73 2.83221 0.00000 0.00002 0.00000 0.00002 2.83223 D74 -0.30747 0.00000 0.00002 0.00001 0.00003 -0.30744 D75 -0.32090 0.00000 0.00002 0.00001 0.00003 -0.32086 D76 2.82261 0.00000 0.00003 0.00002 0.00004 2.82265 D77 3.13188 0.00000 0.00000 0.00001 0.00001 3.13189 D78 -0.02870 0.00000 0.00000 0.00001 0.00001 -0.02869 D79 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D80 3.11099 0.00000 0.00000 0.00000 0.00000 3.11099 D81 -3.13551 0.00000 0.00000 -0.00001 -0.00001 -3.13552 D82 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D83 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D84 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13854 0.00000 0.00000 0.00000 -0.00001 3.13853 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D94 0.00236 0.00000 0.00000 0.00001 0.00001 0.00237 D95 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D96 3.14008 0.00000 0.00000 0.00001 0.00001 3.14009 D97 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00003 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00318 0.00000 0.00000 -0.00001 0.00000 0.00317 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10909 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00151 0.00000 0.00000 0.00000 0.00001 0.00152 D104 3.13710 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13279 0.00000 0.00000 0.00000 -0.00001 -3.13280 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 -0.00001 -0.00001 3.13954 D110 -0.00013 0.00000 0.00000 -0.00001 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 -0.00001 -0.00001 0.00399 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00001 0.00001 -3.14062 D114 0.00017 0.00000 0.00000 0.00001 0.00001 0.00018 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.539794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992424 7.926274 6.674467 2 9 0 -2.012828 10.810192 2.836200 3 9 0 2.405678 9.478150 -0.005486 4 8 0 1.073169 8.394342 4.464414 5 7 0 1.118390 11.165183 5.087071 6 7 0 2.145384 10.901962 5.926435 7 7 0 2.710415 12.537540 4.470313 8 7 0 -0.510285 7.358245 6.485301 9 7 0 3.788293 4.284578 11.982186 10 6 0 3.071124 11.749431 5.517637 11 6 0 1.475799 12.135499 4.227556 12 6 0 -0.105449 10.395120 5.143031 13 6 0 -0.065142 9.168704 4.190190 14 6 0 -1.364591 8.317160 4.369805 15 6 0 -1.370798 7.101461 3.431833 16 6 0 -1.497899 7.857753 5.798245 17 6 0 -2.208673 7.236075 8.038977 18 6 0 -0.890102 7.008175 7.764554 19 6 0 2.997600 4.747271 11.271077 20 6 0 0.110566 6.431333 8.681485 21 6 0 -0.107805 6.401586 10.064132 22 6 0 0.833105 5.847208 10.916915 23 6 0 2.017937 5.319349 10.391289 24 6 0 2.251960 5.351896 9.012394 25 6 0 1.301715 5.905081 8.168325 26 6 0 0.058985 9.653600 2.748374 27 6 0 1.184422 9.329548 1.992900 28 6 0 1.307912 9.805479 0.697710 29 6 0 0.345548 10.605381 0.104153 30 6 0 -0.782889 10.935024 0.846556 31 6 0 -0.904621 10.458184 2.140367 32 1 0 4.038784 11.805426 5.995675 33 1 0 0.814037 12.512953 3.461342 34 1 0 0.913115 7.954395 5.318284 35 1 0 -2.220337 8.953352 4.133325 36 1 0 -2.756999 7.022399 8.944260 37 1 0 -1.011025 6.829462 10.485053 38 1 0 0.658658 5.829567 11.986527 39 1 0 3.171170 4.943566 8.608244 40 1 0 1.476979 5.926928 7.099247 41 1 0 1.959538 8.711336 2.425262 42 1 0 0.477147 10.960402 -0.910679 43 1 0 -1.567736 11.557590 0.433992 44 1 0 -0.945207 11.045626 4.896459 45 1 0 -0.213820 10.059721 6.174863 46 1 0 -0.489617 6.482486 3.612900 47 1 0 -2.265653 6.497492 3.598658 48 1 0 -1.362891 7.423523 2.388140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899886 0.000000 3 F 8.727519 5.419660 0.000000 4 O 4.651072 4.243913 4.788551 0.000000 5 N 5.468925 3.872591 5.517003 2.840300 0.000000 6 N 5.984257 5.181573 6.105954 3.094399 1.352233 7 N 7.657966 5.288013 5.430055 4.454963 2.190502 8 N 2.553322 5.243044 7.424766 2.768539 4.370402 9 N 9.349436 12.644593 13.137317 8.987712 10.100185 10 C 7.260950 5.823989 6.008862 4.044468 2.083244 11 C 6.608325 3.982817 5.083779 3.770207 1.344626 12 C 4.095744 3.021895 5.801191 2.419251 1.447035 13 C 4.035374 2.884659 4.878975 1.403776 2.488187 14 C 2.848525 2.997894 5.891180 2.440817 3.845894 15 C 3.718153 3.810731 5.632547 2.951397 5.044770 16 C 1.733800 4.213759 7.179617 2.945748 4.276661 17 C 1.718292 6.315184 9.541096 4.988945 5.934727 18 C 2.539872 6.324913 8.794115 4.082501 5.337009 19 C 8.192391 11.533021 12.243058 7.958344 9.108401 20 C 3.986416 7.605956 9.487576 4.750126 6.028669 21 C 4.704841 8.678014 10.824974 6.059920 6.997611 22 C 6.079108 9.900935 11.617038 6.941203 7.896159 23 C 6.761252 10.172305 11.204414 6.743591 7.944664 24 C 6.292605 9.280452 9.918254 5.597334 7.105452 25 C 4.975586 7.967300 8.988701 4.468514 6.098886 26 C 5.263930 2.374412 3.622360 2.357773 2.979384 27 C 6.429019 3.622965 2.346720 2.644875 3.598307 28 C 7.599074 4.075526 1.344142 4.029202 4.599044 29 C 7.841473 3.614964 2.350916 4.942672 5.073474 30 C 6.920922 2.342438 3.607688 4.794675 4.652934 31 C 5.597102 1.355071 4.064877 3.684059 3.643553 32 H 8.058937 6.898897 6.640570 4.772329 3.124768 33 H 6.771332 3.358774 4.874653 4.246911 2.133567 34 H 4.134399 4.783039 5.735163 0.973789 3.225641 35 H 2.847527 2.274522 6.229380 3.356977 4.116907 36 H 2.454460 7.225619 10.619882 6.051565 6.859971 37 H 4.432775 8.680713 11.346401 6.560549 7.243694 38 H 6.778241 10.755089 12.655932 7.958145 8.733993 39 H 7.115190 9.726646 9.764465 5.786259 7.437815 40 H 4.914609 7.361969 7.996930 3.632291 5.622878 41 H 6.572213 4.511514 2.587582 2.245946 3.716735 42 H 8.875713 4.501293 2.595318 5.985944 6.035406 43 H 7.359329 2.554861 4.506132 5.764098 5.387059 44 H 4.133130 2.332361 6.141210 3.360031 2.075827 45 H 3.538621 3.866046 6.737708 2.712096 2.044534 46 H 4.209722 4.653223 5.518103 2.612005 5.165900 47 H 3.468460 4.386872 6.610258 3.936408 5.954365 48 H 4.613105 3.477457 4.914575 3.344816 5.238416 6 7 8 9 10 6 N 0.000000 7 N 2.261563 0.000000 8 N 4.463501 6.423254 0.000000 9 N 9.119268 11.211666 7.625022 0.000000 10 C 1.319968 1.359454 5.748512 9.900948 0.000000 11 C 2.203667 1.320926 5.644830 11.274701 2.087683 12 C 2.436567 3.601611 3.344876 9.963634 3.473486 13 C 3.302295 4.373928 2.956932 9.970901 4.272989 14 C 4.628631 5.867486 2.474808 10.038042 5.724822 15 C 5.747206 6.876459 3.182779 10.375914 6.759059 16 C 4.749437 6.432241 1.302664 8.885524 6.008317 17 C 6.071192 8.064634 2.305071 7.760402 7.389438 18 C 5.268247 7.374932 1.379600 6.862491 6.574150 19 C 8.195834 10.345104 6.482755 1.159722 9.062987 20 C 5.631811 7.859958 2.463300 5.387845 6.859811 21 C 6.515427 8.768302 3.726288 4.831173 7.705560 22 C 7.223399 9.478582 4.871051 3.508526 8.306453 23 C 7.149596 9.361611 5.079936 2.595355 8.136808 24 C 6.351199 8.513176 4.247544 3.509865 7.335722 25 C 5.541360 7.723293 2.868380 4.832664 6.656830 26 C 4.001442 4.279283 4.422369 11.313595 4.597207 27 C 4.343804 4.330986 5.190350 11.489896 4.673249 28 C 5.407698 4.864535 6.541484 12.805157 5.488130 29 C 6.101339 5.328150 7.210783 13.888583 6.167936 30 C 5.863535 5.282314 6.683046 13.752323 6.110292 31 C 4.881984 4.777117 5.351969 12.529894 5.373995 32 H 2.099049 2.151112 6.380532 9.615832 1.080750 33 H 3.231789 2.148226 6.121207 12.212991 3.147341 34 H 3.252150 4.995454 1.934785 8.132761 4.370246 35 H 5.106059 6.105103 3.316690 10.931867 6.142796 36 H 6.942019 8.962455 3.347685 7.717870 8.249461 37 H 6.879620 9.088915 4.065510 5.634829 8.096003 38 H 8.041409 10.281054 5.828102 3.490219 9.094576 39 H 6.614138 8.660439 4.887809 3.492649 7.475404 40 H 5.154921 7.220308 2.524840 5.646467 6.240539 41 H 4.134198 4.402940 4.941133 10.689964 4.475314 42 H 7.037936 6.035720 8.285594 14.891484 6.976714 43 H 6.662135 5.962781 7.441172 14.660987 6.884713 44 H 3.260865 3.971269 4.038608 10.877745 4.124575 45 H 2.517325 4.194786 2.735368 9.115601 3.752056 46 H 5.641581 6.902104 3.003009 9.652785 6.636838 47 H 6.653957 7.874212 3.486390 10.575008 7.729589 48 H 6.076764 6.861518 4.185442 11.332846 6.940298 11 12 13 14 15 11 C 0.000000 12 C 2.523363 0.000000 13 C 3.343317 1.553586 0.000000 14 C 4.761068 2.549753 1.563956 0.000000 15 C 5.837622 3.921415 2.559948 1.535498 0.000000 16 C 5.441421 2.967567 2.521355 1.506408 2.487577 17 C 7.218491 4.773847 4.810711 3.917146 4.684648 18 C 6.663129 4.354246 4.257290 3.669182 4.360303 19 C 10.320513 8.892698 8.892043 8.910689 9.277870 20 C 7.364703 5.317793 5.262680 4.931836 5.495667 21 C 8.333738 6.337630 6.493225 6.137939 6.787663 22 C 9.203433 7.409597 7.555661 7.334519 7.902961 23 C 9.205727 7.603711 7.590150 7.529052 7.943140 24 C 8.337527 6.779635 6.571958 6.589830 6.879536 25 C 7.374149 5.594012 5.324011 5.230303 5.568484 26 C 3.217944 2.512225 1.526226 2.538047 3.004132 27 C 3.598881 3.566867 2.532856 3.629335 3.682940 28 C 4.232847 4.701718 3.806334 4.779295 4.686431 29 C 4.541054 5.063388 4.350679 5.133841 5.128036 30 C 4.239572 4.382935 3.849017 4.427739 4.661062 31 C 3.582756 3.107836 2.563056 3.125052 3.626678 32 H 3.131147 4.459891 5.201374 6.633847 7.613419 33 H 1.080502 2.856352 3.533862 4.814188 5.835976 34 H 4.357514 2.650533 1.924611 2.493823 3.082605 35 H 4.878151 2.751536 2.166674 1.092229 2.154833 36 H 8.142952 5.731955 5.869745 4.953871 5.684598 37 H 8.572899 6.486230 6.781744 6.303531 7.067625 38 H 10.031656 8.262056 8.512144 8.264145 8.883647 39 H 8.590030 7.243161 6.916987 7.065312 7.216732 40 H 6.840538 5.127923 4.620591 4.608425 4.789498 41 H 3.899635 3.805991 2.724607 3.871235 3.833539 42 H 5.364663 6.107894 5.433518 6.185648 6.096206 43 H 4.897776 5.066031 4.698254 5.102185 5.374284 44 H 2.737978 1.090481 2.190015 2.810298 4.228793 45 H 3.309935 1.090373 2.180584 2.760259 4.196917 46 H 6.016412 4.218719 2.780145 2.168989 1.091969 47 H 6.795667 4.716256 3.511058 2.172043 1.092417 48 H 5.800373 4.242756 2.824392 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431575 0.000000 18 C 2.226560 1.365971 0.000000 19 C 7.735406 6.614069 5.702773 0.000000 20 C 3.596512 2.537576 1.474735 4.228123 0.000000 21 C 4.717052 3.035008 2.503597 3.719814 1.400102 22 C 5.972994 4.411790 3.775536 2.453637 2.420829 23 C 6.316696 5.203022 4.267149 1.435633 2.792490 24 C 5.538187 4.939121 3.764693 2.454221 2.420796 25 C 4.155484 3.756474 2.486746 3.720702 1.399682 26 C 3.866610 6.243170 5.749878 10.263723 6.751849 27 C 4.882794 7.242290 6.557774 10.505687 7.368173 28 C 6.138541 8.535948 7.911792 11.842154 8.749809 29 C 6.585624 8.990979 8.552687 12.886080 9.541934 30 C 5.873675 8.212551 7.955522 12.698466 9.081167 31 C 4.527062 6.846614 6.598048 11.454769 7.748054 32 H 6.802791 8.005296 7.101863 8.873077 7.178116 33 H 5.698864 7.611633 7.191960 11.227900 8.045549 34 H 2.460222 4.202822 3.182948 7.075767 3.778217 35 H 2.119956 4.266531 4.328863 9.791093 5.699073 36 H 3.490065 1.079749 2.208442 6.611029 2.939615 37 H 4.822924 2.753722 2.729043 4.585023 2.160863 38 H 6.859964 5.077696 4.648960 2.674675 3.403796 39 H 6.179708 5.875575 4.633396 2.675695 3.403839 40 H 3.777643 4.022560 2.686038 4.594350 2.150578 41 H 4.905048 7.145920 6.287228 9.748838 6.910675 42 H 7.650941 10.058855 9.630634 13.905066 10.613974 43 H 6.516816 8.770524 8.654103 13.589156 9.854763 44 H 3.358753 5.097494 4.952778 9.790341 6.060757 45 H 2.576697 3.927765 3.506623 8.031609 4.421942 46 H 2.771953 4.807619 4.203922 8.591818 5.104251 47 H 2.697766 4.501686 4.416744 9.467372 5.611231 48 H 3.440291 5.716856 5.413120 10.250990 6.539243 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407705 1.399551 0.000000 24 C 2.788636 2.426043 1.398991 0.000000 25 C 2.413990 2.788851 2.407825 1.386157 0.000000 26 C 8.007730 9.045051 9.002076 7.908966 6.706090 27 C 8.682603 9.585831 9.343948 8.138467 7.062337 28 C 10.065814 10.969298 10.704904 9.479430 8.427529 29 C 10.820287 11.823441 11.686068 10.516191 9.382854 30 C 10.294246 11.397782 11.422887 10.347102 9.124374 31 C 8.937391 10.065216 10.150205 9.124852 7.869875 32 H 7.933980 8.366322 8.091628 7.344480 6.857553 33 H 9.044083 10.000904 10.060888 9.174014 8.127576 34 H 5.096722 5.982584 5.822326 4.712956 3.531775 35 H 6.793289 8.061559 8.386361 7.535067 6.162632 36 H 2.942406 4.261607 5.272028 5.280615 4.280611 37 H 1.084462 2.133575 3.385829 3.872853 3.401540 38 H 2.147154 1.083887 2.157022 3.407675 3.872711 39 H 3.872611 3.407797 2.156481 1.083983 2.147767 40 H 3.395200 3.872405 3.391066 2.142753 1.083570 41 H 8.243858 9.032179 8.658324 7.400112 6.425774 42 H 11.898380 12.890440 12.725171 11.535713 10.424226 43 H 11.020680 12.176378 12.284969 11.255652 10.000226 44 H 6.998085 8.150573 8.471341 7.718896 6.494534 45 H 5.340375 6.428715 6.725333 6.024555 4.850956 46 H 6.463027 7.449953 7.320332 6.160277 4.928911 47 H 6.816734 7.973836 8.116464 7.143511 5.827428 48 H 7.844773 8.946909 8.939124 7.825569 6.543419 26 27 28 29 30 26 C 0.000000 27 C 1.393685 0.000000 28 C 2.405849 1.385380 0.000000 29 C 2.824874 2.428750 1.385027 0.000000 30 C 2.442890 2.786031 2.381066 1.390394 0.000000 31 C 1.394834 2.379005 2.720770 2.393900 1.384248 32 H 5.569032 5.504504 6.286961 7.056212 7.107710 33 H 3.042093 3.525277 3.900255 3.889605 3.446322 34 H 3.197072 3.608716 4.993203 5.876821 5.635328 35 H 2.757489 4.039223 4.997811 5.054423 4.098308 36 H 7.296711 8.317399 9.605968 10.030506 9.207527 37 H 8.305232 9.120695 10.489339 11.129283 10.478946 38 H 10.016302 10.601833 11.986108 12.810045 12.338666 39 H 8.136842 8.182101 9.470294 10.599993 10.572414 40 H 5.901600 6.143141 7.486749 8.491137 8.323711 41 H 2.145778 1.081632 2.146206 3.402928 3.867558 42 H 3.907845 3.404511 2.147308 1.083163 2.162454 43 H 3.409951 3.868946 3.377691 2.162441 1.083413 44 H 2.749619 3.988846 4.923820 4.982575 4.054663 45 H 3.461241 4.469569 5.690300 6.120797 5.429627 46 H 3.332316 3.678664 4.771973 5.477872 5.250120 47 H 4.010977 4.743629 5.668214 5.992052 5.428107 48 H 2.669221 3.205923 3.957835 4.273123 3.878598 31 32 33 34 35 31 C 0.000000 32 H 6.412153 0.000000 33 H 2.986777 4.162022 0.000000 34 H 4.435344 5.005907 4.923261 0.000000 35 H 2.822678 7.125957 4.725436 3.495792 0.000000 36 H 7.844035 8.817833 8.541714 5.242714 5.211687 37 H 9.100149 8.391383 9.217670 5.627014 6.805717 38 H 10.991578 9.111885 10.833770 7.003221 8.928573 39 H 9.426373 7.393470 9.452105 4.998774 8.072895 40 H 7.127046 6.506724 7.553116 2.756881 5.623707 41 H 3.366904 5.161831 4.103404 3.168207 4.521880 42 H 3.386796 7.816460 4.651717 6.930088 6.061901 43 H 2.135447 7.901063 3.968679 6.556977 4.570888 44 H 2.818293 5.160013 2.703248 3.631391 2.566308 45 H 4.112558 4.600460 3.799741 2.536948 3.068883 46 H 4.259901 7.383612 6.171630 2.653772 3.061276 47 H 4.434648 8.582877 6.759372 3.896696 2.513796 48 H 3.079054 7.835399 5.638535 3.748035 2.474118 36 37 38 39 40 36 H 0.000000 37 H 2.336599 0.000000 38 H 4.727044 2.458059 0.000000 39 H 6.291077 4.956791 4.302385 0.000000 40 H 4.746652 4.297489 4.956272 2.472723 0.000000 41 H 8.221652 8.793516 10.070485 7.341213 5.461861 42 H 11.094475 12.212371 13.881510 11.578858 9.512856 43 H 9.716325 11.121554 13.085417 11.533471 9.241227 44 H 5.987791 7.000911 8.946995 8.243606 6.076210 45 H 4.833492 5.444984 7.240915 6.599587 4.559963 46 H 5.818584 6.900633 8.477173 6.381465 4.041133 47 H 5.393738 7.007619 8.908089 7.554448 5.156254 48 H 6.714697 8.126298 9.937625 8.086878 5.700806 41 42 43 44 45 41 H 0.000000 42 H 4.287689 0.000000 43 H 4.950553 2.519190 0.000000 44 H 4.471382 5.979398 4.534673 0.000000 45 H 4.538847 7.175902 6.085582 1.772358 0.000000 46 H 3.518042 6.438100 6.084775 4.762072 4.408665 47 H 4.912250 6.911920 6.008893 4.910538 4.851425 48 H 3.563477 5.174694 4.577245 4.425579 4.754911 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321114 0.0729819 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5296135293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4871594600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000003 -0.000006 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 3088 1621. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2367 81. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000001526 0.000000693 0.000002469 2 9 0.000000238 0.000001977 0.000001271 3 9 -0.000001690 -0.000000502 -0.000000560 4 8 -0.000001410 -0.000001133 -0.000000905 5 7 0.000001225 -0.000000473 0.000001853 6 7 0.000002171 -0.000001133 -0.000000988 7 7 0.000002691 -0.000001215 0.000001809 8 7 0.000001317 0.000001064 -0.000001612 9 7 -0.000000910 -0.000001832 -0.000002557 10 6 0.000001581 -0.000001266 -0.000000190 11 6 0.000000219 -0.000000457 -0.000002332 12 6 -0.000000140 0.000001258 0.000000607 13 6 0.000000052 0.000001783 -0.000001097 14 6 0.000000786 0.000001065 0.000000413 15 6 -0.000001699 0.000001717 0.000000376 16 6 -0.000000818 0.000000088 0.000000100 17 6 -0.000000221 0.000000480 0.000001937 18 6 -0.000003139 0.000001033 -0.000000179 19 6 -0.000000113 -0.000003982 -0.000001013 20 6 0.000000189 -0.000000043 -0.000000572 21 6 0.000001011 -0.000001138 0.000001366 22 6 -0.000000748 -0.000000620 -0.000000821 23 6 -0.000000067 -0.000001155 -0.000002292 24 6 -0.000000780 -0.000002345 -0.000000514 25 6 0.000000013 -0.000001221 -0.000000829 26 6 0.000000493 0.000000011 -0.000000052 27 6 -0.000002954 0.000000736 0.000002551 28 6 0.000000129 0.000001138 -0.000001476 29 6 -0.000000653 0.000000934 0.000000304 30 6 -0.000000285 0.000001161 0.000001355 31 6 0.000001955 -0.000000175 0.000001291 32 1 0.000001557 -0.000002103 -0.000000564 33 1 0.000001245 0.000000339 -0.000000087 34 1 -0.000001170 0.000000298 -0.000000728 35 1 0.000000732 0.000001401 0.000001113 36 1 0.000000100 0.000001074 0.000000313 37 1 0.000000935 -0.000000251 0.000000178 38 1 0.000000959 -0.000001302 -0.000000882 39 1 -0.000000654 -0.000001940 -0.000001450 40 1 -0.000000575 -0.000001130 -0.000000827 41 1 -0.000000621 -0.000000328 -0.000000235 42 1 -0.000000722 0.000001210 0.000000443 43 1 -0.000000159 0.000002001 0.000000795 44 1 0.000001773 0.000001298 0.000000988 45 1 0.000000831 -0.000000936 0.000000285 46 1 -0.000001373 0.000000613 -0.000000037 47 1 -0.000001386 0.000001884 0.000000550 48 1 -0.000001439 0.000001423 0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003982 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002283 RMS 0.000000562 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= 1.21D-10 DEPred=-3.54D-11 R=-3.40D+00 Trust test=-3.40D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 1 Eigenvalues --- 0.00001 0.00259 0.00426 0.00523 0.00846 Eigenvalues --- 0.00910 0.01081 0.01237 0.01612 0.01697 Eigenvalues --- 0.01779 0.01849 0.01914 0.02009 0.02062 Eigenvalues --- 0.02111 0.02142 0.02165 0.02173 0.02189 Eigenvalues --- 0.02224 0.02232 0.02234 0.02304 0.02378 Eigenvalues --- 0.02498 0.02538 0.02642 0.02694 0.02726 Eigenvalues --- 0.03211 0.03306 0.03745 0.04571 0.04944 Eigenvalues --- 0.05067 0.05175 0.05356 0.05512 0.05567 Eigenvalues --- 0.05697 0.06081 0.06229 0.06668 0.07372 Eigenvalues --- 0.07977 0.08595 0.08891 0.09315 0.11675 Eigenvalues --- 0.12539 0.13637 0.14295 0.14512 0.14875 Eigenvalues --- 0.15193 0.15595 0.15705 0.15779 0.15915 Eigenvalues --- 0.15983 0.16022 0.16078 0.16369 0.16539 Eigenvalues --- 0.17588 0.18107 0.19438 0.19722 0.20554 Eigenvalues --- 0.21828 0.21897 0.21929 0.22584 0.22869 Eigenvalues --- 0.23113 0.23491 0.24082 0.24525 0.24784 Eigenvalues --- 0.25010 0.25408 0.26384 0.27350 0.27954 Eigenvalues --- 0.28419 0.29363 0.29505 0.30317 0.31863 Eigenvalues --- 0.33061 0.33528 0.34026 0.34088 0.34565 Eigenvalues --- 0.34625 0.34872 0.35239 0.35346 0.35425 Eigenvalues --- 0.35486 0.35546 0.35625 0.35626 0.35686 Eigenvalues --- 0.35729 0.36047 0.36302 0.37079 0.38047 Eigenvalues --- 0.38275 0.38750 0.39858 0.41617 0.42126 Eigenvalues --- 0.42869 0.43509 0.44432 0.44665 0.45647 Eigenvalues --- 0.46099 0.46527 0.47197 0.47412 0.47773 Eigenvalues --- 0.48457 0.49025 0.49775 0.50513 0.51468 Eigenvalues --- 0.51921 0.54377 0.54713 0.55663 0.60139 Eigenvalues --- 0.62252 0.67833 1.28192 Eigenvalue 1 is 7.20D-06 Eigenvector: D19 D18 D17 D16 D15 1 0.36333 0.35292 0.30319 0.22434 0.21393 D63 D64 D65 D66 D73 1 0.19334 0.18582 0.17944 0.17193 -0.16811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 105 104 103 102 101 RFO step: Lambda=-1.55123398D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06081 0.39465 0.23570 0.00863 0.30021 Iteration 1 RMS(Cart)= 0.00002558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 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-3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.042667D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992423 7.926266 6.674483 2 9 0 -2.012820 10.810197 2.836182 3 9 0 2.405692 9.478103 -0.005468 4 8 0 1.073158 8.394354 4.464429 5 7 0 1.118377 11.165208 5.087063 6 7 0 2.145376 10.901993 5.926421 7 7 0 2.710386 12.537582 4.470305 8 7 0 -0.510281 7.358259 6.485307 9 7 0 3.788288 4.284542 11.982175 10 6 0 3.071105 11.749475 5.517626 11 6 0 1.475774 12.135527 4.227545 12 6 0 -0.105459 10.395143 5.143029 13 6 0 -0.065148 9.168720 4.190196 14 6 0 -1.364594 8.317174 4.369816 15 6 0 -1.370800 7.101477 3.431843 16 6 0 -1.497901 7.857760 5.798255 17 6 0 -2.208668 7.236067 8.038988 18 6 0 -0.890097 7.008179 7.764559 19 6 0 2.997592 4.747225 11.271063 20 6 0 0.110574 6.431332 8.681484 21 6 0 -0.107788 6.401591 10.064134 22 6 0 0.833117 5.847201 10.916911 23 6 0 2.017935 5.319318 10.391277 24 6 0 2.251951 5.351858 9.012382 25 6 0 1.301712 5.905059 8.168318 26 6 0 0.058991 9.653600 2.748379 27 6 0 1.184431 9.329539 1.992919 28 6 0 1.307930 9.805453 0.697721 29 6 0 0.345571 10.605351 0.104150 30 6 0 -0.782869 10.935004 0.846543 31 6 0 -0.904609 10.458178 2.140359 32 1 0 4.038765 11.805478 5.995663 33 1 0 0.814010 12.512976 3.461329 34 1 0 0.913091 7.954414 5.318300 35 1 0 -2.220340 8.953366 4.133339 36 1 0 -2.756994 7.022378 8.944268 37 1 0 -1.010998 6.829485 10.485059 38 1 0 0.658680 5.829566 11.986524 39 1 0 3.171155 4.943514 8.608229 40 1 0 1.476972 5.926900 7.099239 41 1 0 1.959543 8.711333 2.425294 42 1 0 0.477175 10.960359 -0.910685 43 1 0 -1.567714 11.557565 0.433966 44 1 0 -0.945215 11.045648 4.896451 45 1 0 -0.213833 10.059742 6.174860 46 1 0 -0.489615 6.482507 3.612907 47 1 0 -2.265651 6.497504 3.598671 48 1 0 -1.362897 7.423538 2.388149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899922 0.000000 3 F 8.727519 5.419659 0.000000 4 O 4.651063 4.243907 4.788543 0.000000 5 N 5.468941 3.872582 5.517008 2.840308 0.000000 6 N 5.984272 5.181563 6.105942 3.094402 1.352232 7 N 7.657980 5.287996 5.430083 4.454985 2.190501 8 N 2.553321 5.243054 7.424743 2.768523 4.370409 9 N 9.349427 12.644612 13.137284 8.987713 10.100226 10 C 7.260965 5.823976 6.008867 4.044485 2.083243 11 C 6.608341 3.982799 5.083803 3.770224 1.344628 12 C 4.095761 3.021894 5.801195 2.419254 1.447034 13 C 4.035382 2.884655 4.878972 1.403775 2.488185 14 C 2.848530 2.997898 5.891173 2.440808 3.845892 15 C 3.718151 3.810722 5.632526 2.951389 5.044766 16 C 1.733800 4.213776 7.179607 2.945737 4.276671 17 C 1.718290 6.315216 9.541086 4.988936 5.934749 18 C 2.539867 6.324931 8.794093 4.082488 5.337025 19 C 8.192383 11.533044 12.243027 7.958346 9.108448 20 C 3.986411 7.605973 9.487545 4.750113 6.028691 21 C 4.704836 8.678033 10.824943 6.059904 6.997625 22 C 6.079101 9.900954 11.617006 6.941192 7.896183 23 C 6.761244 10.172325 11.204381 6.743588 7.944704 24 C 6.292600 9.280474 9.918224 5.597340 7.105502 25 C 4.975582 7.967320 8.988670 4.468514 6.098927 26 C 5.263943 2.374411 3.622359 2.357766 2.979379 27 C 6.429022 3.622962 2.346721 2.644866 3.598301 28 C 7.599083 4.075526 1.344141 4.029194 4.599042 29 C 7.841490 3.614965 2.350916 4.942664 5.073470 30 C 6.920947 2.342438 3.607688 4.794667 4.652928 31 C 5.597127 1.355072 4.064876 3.684051 3.643546 32 H 8.058950 6.898884 6.640571 4.772344 3.124767 33 H 6.771351 3.358755 4.874689 4.246929 2.133571 34 H 4.134375 4.783029 5.735154 0.973789 3.225649 35 H 2.847536 2.274534 6.229385 3.356969 4.116900 36 H 2.454458 7.225655 10.619873 6.051557 6.859998 37 H 4.432772 8.680729 11.346370 6.560527 7.243694 38 H 6.778236 10.755109 12.655898 7.958131 8.734012 39 H 7.115186 9.726670 9.764436 5.786274 7.437875 40 H 4.914608 7.361990 7.996901 3.632302 5.622927 41 H 6.572207 4.511511 2.587584 2.245935 3.716730 42 H 8.875731 4.501293 2.595319 5.985936 6.035403 43 H 7.359360 2.554862 4.506132 5.764091 5.387053 44 H 4.133159 2.332366 6.141221 3.360035 2.075822 45 H 3.538630 3.866046 6.737705 2.712091 2.044539 46 H 4.209719 4.653210 5.518065 2.611993 5.165894 47 H 3.468454 4.386871 6.610238 3.936397 5.954361 48 H 4.613106 3.477440 4.914560 3.344814 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463509 6.423264 0.000000 9 N 9.119318 11.211723 7.625023 0.000000 10 C 1.319968 1.359453 5.748523 9.901008 0.000000 11 C 2.203668 1.320927 5.644838 11.274749 2.087685 12 C 2.436567 3.601610 3.344885 9.963665 3.473486 13 C 3.302291 4.373932 2.956932 9.970912 4.272991 14 C 4.628628 5.867487 2.474808 10.038044 5.724822 15 C 5.747202 6.876462 3.182778 10.375909 6.759061 16 C 4.749447 6.432252 1.302665 8.885524 6.008329 17 C 6.071215 8.064655 2.305075 7.760393 7.389461 18 C 5.268266 7.374949 1.379602 6.862490 6.574170 19 C 8.195892 10.345166 6.482757 1.159722 9.063054 20 C 5.631838 7.859983 2.463300 5.387842 6.859838 21 C 6.515446 8.768319 3.726287 4.831168 7.705580 22 C 7.223430 9.478611 4.871050 3.508522 8.306486 23 C 7.149646 9.361662 5.079936 2.595355 8.136864 24 C 6.351261 8.513240 4.247550 3.509866 7.335791 25 C 5.541409 7.723343 2.868385 4.832664 6.656885 26 C 4.001429 4.279285 4.422363 11.313595 4.597201 27 C 4.343784 4.330995 5.190332 11.489879 4.673242 28 C 5.407682 4.864546 6.541468 12.805137 5.488124 29 C 6.101322 5.328150 7.210774 13.888571 6.167924 30 C 5.863520 5.282305 6.683043 13.752324 6.110279 31 C 4.881971 4.777108 5.351969 12.529901 5.373983 32 H 2.099048 2.151112 6.380543 9.615901 1.080750 33 H 3.231792 2.148228 6.121217 12.213036 3.147344 34 H 3.252161 4.995477 1.934760 8.132770 4.370268 35 H 5.106051 6.105097 3.316689 10.931868 6.142790 36 H 6.942049 8.962481 3.347689 7.717858 8.249489 37 H 6.879622 9.088913 4.065506 5.634823 8.096003 38 H 8.041432 10.281076 5.828101 3.490210 9.094601 39 H 6.614211 8.660519 4.887818 3.492650 7.475489 40 H 5.154979 7.220368 2.524851 5.646467 6.240604 41 H 4.134176 4.402956 4.941108 10.689937 4.475310 42 H 7.037920 6.035721 8.285584 14.891469 6.976702 43 H 6.662122 5.962769 7.441174 14.660994 6.884699 44 H 3.260862 3.971258 4.038622 10.877779 4.124568 45 H 2.517335 4.194789 2.735374 9.115635 3.752063 46 H 5.641575 6.902107 3.003007 9.652778 6.636839 47 H 6.653953 7.874213 3.486386 10.574994 7.729590 48 H 6.076758 6.861520 4.185441 11.332843 6.940298 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 C 3.343319 1.553586 0.000000 14 C 4.761066 2.549751 1.563955 0.000000 15 C 5.837618 3.921413 2.559945 1.535497 0.000000 16 C 5.441431 2.967579 2.521359 1.506410 2.487574 17 C 7.218513 4.773869 4.810720 3.917152 4.684648 18 C 6.663146 4.354262 4.257294 3.669182 4.360300 19 C 10.320567 8.892734 8.892057 8.910692 9.277863 20 C 7.364726 5.317813 5.262684 4.931836 5.495662 21 C 8.333755 6.337644 6.493225 6.137938 6.787660 22 C 9.203460 7.409617 7.555665 7.334519 7.902956 23 C 9.205772 7.603743 7.590160 7.529053 7.943132 24 C 8.337583 6.779676 6.571976 6.589835 6.879529 25 C 7.374193 5.594046 5.324025 5.230307 5.568477 26 C 3.217945 2.512225 1.526222 2.538047 3.004123 27 C 3.598889 3.566864 2.532851 3.629332 3.682929 28 C 4.232857 4.701720 3.806331 4.779293 4.686417 29 C 4.541056 5.063390 4.350675 5.133841 5.128021 30 C 4.239564 4.382935 3.849012 4.427740 4.661047 31 C 3.582746 3.107835 2.563051 3.125054 3.626666 32 H 3.131149 4.459891 5.201375 6.633848 7.613422 33 H 1.080502 2.856353 3.533867 4.814189 5.835973 34 H 4.357529 2.650532 1.924606 2.493806 3.082594 35 H 4.878143 2.751529 2.166671 1.092228 2.154833 36 H 8.142978 5.731980 5.869755 4.953876 5.684596 37 H 8.572900 6.486232 6.781737 6.303527 7.067624 38 H 10.031678 8.262072 8.512145 8.264145 8.883644 39 H 8.590097 7.243208 6.917011 7.065321 7.216727 40 H 6.840590 5.127966 4.620612 4.608434 4.789492 41 H 3.899647 3.805987 2.724602 3.871229 3.833531 42 H 5.364665 6.107895 5.433514 6.185647 6.096190 43 H 4.897765 5.066033 4.698250 5.102186 5.374269 44 H 2.737966 1.090480 2.190017 2.810302 4.228793 45 H 3.309939 1.090374 2.180578 2.760250 4.196909 46 H 6.016409 4.218716 2.780139 2.168987 1.091969 47 H 6.795664 4.716254 3.511056 2.172042 1.092416 48 H 5.800368 4.242752 2.824391 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735407 6.614060 5.702772 0.000000 20 C 3.596512 2.537575 1.474736 4.228121 0.000000 21 C 4.717050 3.035006 2.503597 3.719811 1.400103 22 C 5.972992 4.411785 3.775534 2.453635 2.420829 23 C 6.316695 5.203014 4.267147 1.435634 2.792488 24 C 5.538190 4.939116 3.764695 2.454221 2.420796 25 C 4.155487 3.756471 2.486749 3.720702 1.399683 26 C 3.866613 6.243179 5.749876 10.263724 6.751845 27 C 4.882788 7.242286 6.557759 10.505671 7.368153 28 C 6.138538 8.535948 7.911780 11.842137 8.749790 29 C 6.585627 8.990988 8.552683 12.886071 9.541924 30 C 5.873683 8.212570 7.955526 12.698469 9.081167 31 C 4.527072 6.846634 6.598055 11.454778 7.748058 32 H 6.802802 8.005318 7.101883 8.873152 7.178145 33 H 5.698876 7.611656 7.191978 11.227950 8.045572 34 H 2.460199 4.202802 3.182928 7.075776 3.778203 35 H 2.119957 4.266538 4.328864 9.791095 5.699074 36 H 3.490068 1.079748 2.208443 6.611018 2.939616 37 H 4.822920 2.753723 2.729042 4.585019 2.160864 38 H 6.859963 5.077694 4.648960 2.674670 3.403797 39 H 6.179714 5.875571 4.633399 2.675694 3.403840 40 H 3.777651 4.022560 2.686044 4.594349 2.150580 41 H 4.905035 7.145905 6.287204 9.748812 6.910644 42 H 7.650943 10.058865 9.630630 13.905055 10.613962 43 H 6.516827 8.770549 8.654113 13.589166 9.854769 44 H 3.358771 5.097525 4.952801 9.790380 6.060782 45 H 2.576701 3.927783 3.506638 8.031648 4.421964 46 H 2.771950 4.807617 4.203918 8.591808 5.104245 47 H 2.697759 4.501681 4.416736 9.467355 5.611222 48 H 3.440290 5.716857 5.413118 10.250984 6.539240 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413992 2.788852 2.407824 1.386157 0.000000 26 C 8.007724 9.045046 9.002075 7.908969 6.706090 27 C 8.682582 9.585810 9.343930 8.138453 7.062321 28 C 10.065795 10.969278 10.704884 9.479413 8.427510 29 C 10.820278 11.823431 11.686057 10.516182 9.382844 30 C 10.294248 11.397783 11.422888 10.347105 9.124374 31 C 8.937396 10.065221 10.150212 9.124861 7.869882 32 H 7.934000 8.366357 8.091690 7.344557 6.857611 33 H 9.044101 10.000931 10.060930 9.174065 8.127617 34 H 5.096704 5.982574 5.822328 4.712970 3.531782 35 H 6.793288 8.061558 8.386362 7.535072 6.162636 36 H 2.942409 4.261603 5.272020 5.280607 4.280607 37 H 1.084462 2.133573 3.385828 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391064 2.142752 1.083570 41 H 8.243825 9.032146 8.658294 7.400088 6.425748 42 H 11.898370 12.890428 12.725158 11.535701 10.424213 43 H 11.020689 12.176387 12.284977 11.255660 10.000232 44 H 6.998106 8.150599 8.471376 7.718938 6.494571 45 H 5.340390 6.428737 6.725368 6.024599 4.850994 46 H 6.463023 7.449947 7.320321 6.160266 4.928900 47 H 6.816728 7.973825 8.116447 7.143494 5.827412 48 H 7.844770 8.946905 8.939117 7.825564 6.543414 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379002 2.720769 2.393900 1.384248 32 H 5.569025 5.504495 6.286951 7.056198 7.107694 33 H 3.042101 3.525295 3.900278 3.889617 3.446321 34 H 3.197063 3.608706 4.993195 5.876811 5.635318 35 H 2.757497 4.039228 4.997820 5.054435 4.098321 36 H 7.296721 8.317396 9.605970 10.030518 9.207549 37 H 8.305223 9.120671 10.489319 11.129274 10.478947 38 H 10.016296 10.601810 11.986088 12.810035 12.338669 39 H 8.136849 8.182092 9.470280 10.599985 10.572418 40 H 5.901605 6.143129 7.486734 8.491127 8.323712 41 H 2.145775 1.081632 2.146208 3.402928 3.867556 42 H 3.907845 3.404512 2.147308 1.083162 2.162454 43 H 3.409950 3.868945 3.377690 2.162441 1.083413 44 H 2.749625 3.988850 4.923828 4.982584 4.054671 45 H 3.461236 4.469560 5.690297 6.120796 5.429627 46 H 3.332298 3.678639 4.771944 5.477842 5.250095 47 H 4.010972 4.743620 5.668203 5.992042 5.428099 48 H 2.669214 3.205920 3.957825 4.273107 3.878578 31 32 33 34 35 31 C 0.000000 32 H 6.412139 0.000000 33 H 2.986772 4.162024 0.000000 34 H 4.435333 5.005932 4.923275 0.000000 35 H 2.822690 7.125952 4.725431 3.495772 0.000000 36 H 7.844058 8.817860 8.541742 5.242696 5.211694 37 H 9.100152 8.391382 9.217674 5.626987 6.805714 38 H 10.991583 9.111911 10.833792 7.003208 8.928573 39 H 9.426384 7.393565 9.452167 4.998801 8.072904 40 H 7.127054 6.506792 7.553165 2.756904 5.623715 41 H 3.366901 5.161825 4.103426 3.168197 4.521882 42 H 3.386795 7.816444 4.651729 6.930078 6.061913 43 H 2.135448 7.901047 3.968671 6.556967 4.570901 44 H 2.818300 5.160006 2.703238 3.631389 2.566307 45 H 4.112557 4.600467 3.799746 2.536938 3.068867 46 H 4.259881 7.383615 6.171626 2.653763 3.061275 47 H 4.434643 8.582880 6.759370 3.896679 2.513798 48 H 3.079037 7.835401 5.638529 3.748031 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.727045 2.458060 0.000000 39 H 6.291070 4.956791 4.302383 0.000000 40 H 4.746649 4.297492 4.956273 2.472723 0.000000 41 H 8.221637 8.793480 10.070450 7.341195 5.461840 42 H 11.094488 12.212362 13.881499 11.578847 9.512843 43 H 9.716355 11.121563 13.085428 11.533479 9.241232 44 H 5.987826 7.000922 8.947018 8.243654 6.076253 45 H 4.833515 5.444984 7.240933 6.599638 4.560009 46 H 5.818581 6.900631 8.477168 6.381456 4.041122 47 H 5.393729 7.007618 8.908082 7.554430 5.156238 48 H 6.714695 8.126296 9.937622 8.086875 5.700802 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950553 2.519189 0.000000 44 H 4.471383 5.979407 4.534682 0.000000 45 H 4.538834 7.175901 6.085584 1.772360 0.000000 46 H 3.518020 6.438069 6.084750 4.762071 4.408658 47 H 4.912242 6.911908 6.008885 4.910540 4.851417 48 H 3.563482 5.174677 4.577222 4.425575 4.754902 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321107 0.0729817 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5291523210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4866982600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000001 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1110 588. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3040 2470. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 4 cycles NFock= 4 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 0.000000259 0.000001498 0.000000891 2 9 0.000000628 0.000001618 0.000001154 3 9 -0.000001166 -0.000000084 -0.000000478 4 8 -0.000000471 -0.000000263 0.000000041 5 7 0.000001211 -0.000000020 0.000000373 6 7 0.000001631 -0.000001004 0.000000235 7 7 0.000001697 -0.000001180 0.000000238 8 7 -0.000000308 0.000000103 0.000000079 9 7 -0.000000255 -0.000003287 -0.000001896 10 6 0.000001777 -0.000001504 -0.000000453 11 6 0.000001781 -0.000000190 -0.000000229 12 6 0.000000460 0.000000086 0.000000429 13 6 -0.000000026 0.000000431 -0.000000303 14 6 -0.000000571 0.000000981 0.000000612 15 6 -0.000001110 0.000001245 0.000000158 16 6 -0.000000290 0.000001397 0.000000206 17 6 0.000000218 0.000000747 0.000000709 18 6 -0.000000218 0.000000265 0.000000286 19 6 -0.000000277 -0.000001761 -0.000001646 20 6 -0.000000158 -0.000000503 -0.000000281 21 6 0.000000331 -0.000000609 -0.000000208 22 6 0.000000541 -0.000001375 -0.000000663 23 6 -0.000000156 -0.000001975 -0.000001208 24 6 -0.000000343 -0.000001750 -0.000000839 25 6 -0.000000643 -0.000000983 -0.000000674 26 6 -0.000000696 0.000000791 0.000000141 27 6 -0.000000734 0.000000243 0.000000018 28 6 -0.000000606 0.000000291 -0.000000145 29 6 -0.000000735 0.000000979 0.000000439 30 6 -0.000000269 0.000001462 0.000000921 31 6 0.000000047 0.000001126 0.000000764 32 1 0.000001808 -0.000002101 -0.000000598 33 1 0.000001299 0.000000116 0.000000581 34 1 -0.000000153 -0.000000498 -0.000000161 35 1 -0.000000091 0.000001673 0.000000885 36 1 0.000000286 0.000001054 0.000000576 37 1 0.000000670 -0.000000249 0.000000093 38 1 0.000000597 -0.000001362 -0.000000625 39 1 -0.000000943 -0.000002002 -0.000001528 40 1 -0.000000804 -0.000000881 -0.000000886 41 1 -0.000000858 -0.000000297 -0.000000565 42 1 -0.000000709 0.000001140 0.000000321 43 1 0.000000094 0.000001905 0.000001084 44 1 0.000001137 0.000000868 0.000000891 45 1 0.000001091 -0.000000013 0.000000536 46 1 -0.000001714 0.000000708 -0.000000146 47 1 -0.000001686 0.000001719 0.000000489 48 1 -0.000001577 0.000001447 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000000967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000531 RMS 0.000000108 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= -2.81D-10 DEPred=-2.04D-10 R= 1.38D+00 Trust test= 1.38D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 1 Eigenvalues --- 0.00052 0.00257 0.00368 0.00500 0.00850 Eigenvalues --- 0.00943 0.01171 0.01416 0.01456 0.01682 Eigenvalues --- 0.01813 0.01878 0.01915 0.02026 0.02073 Eigenvalues --- 0.02103 0.02137 0.02171 0.02176 0.02193 Eigenvalues --- 0.02210 0.02227 0.02240 0.02267 0.02430 Eigenvalues --- 0.02498 0.02505 0.02694 0.02800 0.03017 Eigenvalues --- 0.03319 0.03587 0.04028 0.04714 0.04953 Eigenvalues --- 0.05090 0.05276 0.05403 0.05556 0.05597 Eigenvalues --- 0.06126 0.06626 0.06666 0.07200 0.07608 Eigenvalues --- 0.08179 0.08983 0.09611 0.10316 0.12087 Eigenvalues --- 0.12536 0.13740 0.14177 0.14358 0.14820 Eigenvalues --- 0.15288 0.15479 0.15756 0.15779 0.15935 Eigenvalues --- 0.15996 0.16099 0.16202 0.16376 0.16775 Eigenvalues --- 0.17597 0.18453 0.19406 0.20195 0.20563 Eigenvalues --- 0.21835 0.21953 0.22136 0.22664 0.22864 Eigenvalues --- 0.23142 0.23788 0.24447 0.24845 0.24914 Eigenvalues --- 0.25405 0.25968 0.26481 0.27174 0.28261 Eigenvalues --- 0.28958 0.29934 0.30349 0.31148 0.32127 Eigenvalues --- 0.33139 0.33877 0.34026 0.34564 0.34642 Eigenvalues --- 0.34892 0.35052 0.35315 0.35369 0.35481 Eigenvalues --- 0.35526 0.35588 0.35627 0.35669 0.35723 Eigenvalues --- 0.35953 0.36181 0.36586 0.37885 0.38071 Eigenvalues --- 0.38283 0.39148 0.39978 0.41544 0.42709 Eigenvalues --- 0.42984 0.43803 0.44146 0.45020 0.45706 Eigenvalues --- 0.46035 0.47041 0.47407 0.47654 0.48037 Eigenvalues --- 0.48737 0.49350 0.49936 0.50812 0.52450 Eigenvalues --- 0.52723 0.54698 0.56036 0.58852 0.60495 Eigenvalues --- 0.65287 0.70135 1.27734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 106 105 104 103 102 RFO step: Lambda=-6.37263801D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.31376 0.03942 0.07066 0.55979 0.01637 Iteration 1 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 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0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13854 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 -0.00001 3.14105 D94 0.00237 0.00000 0.00000 0.00000 -0.00001 0.00236 D95 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10910 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10792 0.00000 0.00000 0.00001 0.00000 3.10792 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.497274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992418 7.926280 6.674483 2 9 0 -2.012819 10.810198 2.836187 3 9 0 2.405685 9.478104 -0.005477 4 8 0 1.073163 8.394355 4.464426 5 7 0 1.118375 11.165211 5.087067 6 7 0 2.145371 10.902004 5.926433 7 7 0 2.710387 12.537580 4.470305 8 7 0 -0.510281 7.358256 6.485306 9 7 0 3.788283 4.284530 11.982171 10 6 0 3.071102 11.749483 5.517634 11 6 0 1.475778 12.135521 4.227539 12 6 0 -0.105458 10.395140 5.143032 13 6 0 -0.065143 9.168719 4.190194 14 6 0 -1.364589 8.317173 4.369813 15 6 0 -1.370792 7.101473 3.431843 16 6 0 -1.497899 7.857763 5.798253 17 6 0 -2.208668 7.236075 8.038988 18 6 0 -0.890098 7.008180 7.764559 19 6 0 2.997590 4.747222 11.271063 20 6 0 0.110572 6.431331 8.681484 21 6 0 -0.107790 6.401592 10.064135 22 6 0 0.833116 5.847202 10.916912 23 6 0 2.017933 5.319319 10.391279 24 6 0 2.251949 5.351857 9.012384 25 6 0 1.301709 5.905055 8.168318 26 6 0 0.058991 9.653601 2.748378 27 6 0 1.184429 9.329541 1.992914 28 6 0 1.307925 9.805454 0.697716 29 6 0 0.345563 10.605351 0.104148 30 6 0 -0.782875 10.935005 0.846545 31 6 0 -0.904610 10.458180 2.140361 32 1 0 4.038759 11.805493 5.995676 33 1 0 0.814017 12.512961 3.461316 34 1 0 0.913098 7.954408 5.318294 35 1 0 -2.220333 8.953365 4.133333 36 1 0 -2.756995 7.022393 8.944268 37 1 0 -1.010999 6.829486 10.485059 38 1 0 0.658679 5.829569 11.986525 39 1 0 3.171154 4.943513 8.608231 40 1 0 1.476970 5.926896 7.099239 41 1 0 1.959542 8.711333 2.425287 42 1 0 0.477163 10.960359 -0.910688 43 1 0 -1.567720 11.557566 0.433969 44 1 0 -0.945217 11.045643 4.896460 45 1 0 -0.213826 10.059732 6.174862 46 1 0 -0.489609 6.482501 3.612913 47 1 0 -2.265645 6.497502 3.598670 48 1 0 -1.362884 7.423532 2.388149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899909 0.000000 3 F 8.727515 5.419659 0.000000 4 O 4.651064 4.243907 4.788544 0.000000 5 N 5.468928 3.872580 5.517019 2.840311 0.000000 6 N 5.984262 5.181563 6.105965 3.094414 1.352233 7 N 7.657968 5.287993 5.430088 4.454980 2.190501 8 N 2.553319 5.243052 7.424747 2.768529 4.370412 9 N 9.349428 12.644610 13.137294 8.987715 10.100230 10 C 7.260954 5.823974 6.008885 4.044489 2.083244 11 C 6.608329 3.982794 5.083799 3.770217 1.344629 12 C 4.095747 3.021893 5.801201 2.419254 1.447035 13 C 4.035379 2.884654 4.878971 1.403775 2.488188 14 C 2.848530 2.997897 5.891170 2.440808 3.845892 15 C 3.718157 3.810728 5.632523 2.951388 5.044768 16 C 1.733799 4.213770 7.179607 2.945741 4.276668 17 C 1.718290 6.315208 9.541087 4.988940 5.934742 18 C 2.539867 6.324926 8.794098 4.082493 5.337025 19 C 8.192384 11.533041 12.243037 7.958348 9.108449 20 C 3.986411 7.605970 9.487553 4.750119 6.028692 21 C 4.704837 8.678028 10.824951 6.059908 6.997624 22 C 6.079101 9.900949 11.617013 6.941195 7.896181 23 C 6.761245 10.172322 11.204390 6.743591 7.944703 24 C 6.292601 9.280472 9.918234 5.597343 7.105504 25 C 4.975582 7.967318 8.988680 4.468519 6.098931 26 C 5.263937 2.374411 3.622359 2.357768 2.979384 27 C 6.429018 3.622962 2.346722 2.644867 3.598310 28 C 7.599078 4.075526 1.344141 4.029196 4.599051 29 C 7.841482 3.614964 2.350916 4.942665 5.073477 30 C 6.920937 2.342438 3.607688 4.794668 4.652932 31 C 5.597117 1.355072 4.064876 3.684052 3.643548 32 H 8.058939 6.898882 6.640595 4.772352 3.124767 33 H 6.771338 3.358748 4.874671 4.246917 2.133572 34 H 4.134379 4.783031 5.735155 0.973789 3.225656 35 H 2.847536 2.274529 6.229377 3.356968 4.116898 36 H 2.454458 7.225643 10.619874 6.051560 6.859988 37 H 4.432772 8.680723 11.346376 6.560531 7.243691 38 H 6.778237 10.755104 12.655906 7.958134 8.734009 39 H 7.115188 9.726668 9.764447 5.786277 7.437877 40 H 4.914609 7.361989 7.996911 3.632307 5.622933 41 H 6.572205 4.511511 2.587585 2.245937 3.716740 42 H 8.875722 4.501293 2.595319 5.985938 6.035411 43 H 7.359349 2.554863 4.506132 5.764092 5.387057 44 H 4.133137 2.332367 6.141230 3.360036 2.075823 45 H 3.538617 3.866048 6.737708 2.712086 2.044539 46 H 4.209722 4.653218 5.518071 2.611995 5.165900 47 H 3.468462 4.386872 6.610233 3.936397 5.954362 48 H 4.613111 3.477450 4.914552 3.344810 5.238413 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.463517 6.423265 0.000000 9 N 9.119325 11.211727 7.625023 0.000000 10 C 1.319968 1.359452 5.748528 9.901016 0.000000 11 C 2.203669 1.320927 5.644839 11.274753 2.087686 12 C 2.436568 3.601610 3.344884 9.963664 3.473487 13 C 3.302299 4.373929 2.956935 9.970913 4.272994 14 C 4.628633 5.867484 2.474807 10.038042 5.724824 15 C 5.747210 6.876459 3.182774 10.375902 6.759064 16 C 4.749448 6.432248 1.302665 8.885525 6.008328 17 C 6.071210 8.064649 2.305075 7.760395 7.389456 18 C 5.268268 7.374949 1.379602 6.862490 6.574172 19 C 8.195895 10.345167 6.482757 1.159721 9.063058 20 C 5.631842 7.859984 2.463300 5.387842 6.859842 21 C 6.515445 8.768318 3.726288 4.831170 7.705580 22 C 7.223429 9.478610 4.871050 3.508524 8.306486 23 C 7.149648 9.361662 5.079936 2.595355 8.136866 24 C 6.351267 8.513241 4.247550 3.509864 7.335797 25 C 5.541419 7.723345 2.868385 4.832662 6.656893 26 C 4.001441 4.279283 4.422365 11.313597 4.597207 27 C 4.343802 4.330996 5.190336 11.489884 4.673254 28 C 5.407700 4.864549 6.541472 12.805144 5.488138 29 C 6.101338 5.328154 7.210775 13.888576 6.167936 30 C 5.863529 5.282306 6.683043 13.752326 6.110285 31 C 4.881978 4.777106 5.351969 12.529902 5.373986 32 H 2.099048 2.151111 6.380550 9.615911 1.080749 33 H 3.231793 2.148228 6.121214 12.213038 3.147344 34 H 3.252177 4.995477 1.934767 8.132770 4.370276 35 H 5.106053 6.105092 3.316689 10.931868 6.142789 36 H 6.942039 8.962472 3.347689 7.717863 8.249480 37 H 6.879618 9.088912 4.065506 5.634826 8.096001 38 H 8.041429 10.281074 5.828101 3.490213 9.094599 39 H 6.614219 8.660519 4.887817 3.492646 7.475496 40 H 5.154992 7.220371 2.524851 5.646464 6.240614 41 H 4.134198 4.402957 4.941113 10.689944 4.475325 42 H 7.037936 6.035727 8.285585 14.891475 6.976716 43 H 6.662130 5.962771 7.441174 14.660996 6.884705 44 H 3.260861 3.971263 4.038617 10.877774 4.124569 45 H 2.517330 4.194791 2.735368 9.115628 3.752061 46 H 5.641587 6.902107 3.003001 9.652767 6.636846 47 H 6.653960 7.874210 3.486382 10.574988 7.729592 48 H 6.076766 6.861516 4.185437 11.332833 6.940300 11 12 13 14 15 11 C 0.000000 12 C 2.523363 0.000000 13 C 3.343313 1.553587 0.000000 14 C 4.761061 2.549750 1.563954 0.000000 15 C 5.837613 3.921413 2.559946 1.535497 0.000000 16 C 5.441425 2.967573 2.521359 1.506410 2.487575 17 C 7.218507 4.773860 4.810720 3.917152 4.684649 18 C 6.663145 4.354258 4.257295 3.669183 4.360298 19 C 10.320567 8.892730 8.892058 8.910690 9.277857 20 C 7.364727 5.317809 5.262686 4.931836 5.495659 21 C 8.333755 6.337640 6.493227 6.137938 6.787658 22 C 9.203460 7.409612 7.555665 7.334518 7.902953 23 C 9.205771 7.603738 7.590161 7.529052 7.943127 24 C 8.337582 6.779672 6.571976 6.589834 6.879524 25 C 7.374194 5.594045 5.324027 5.230305 5.568472 26 C 3.217939 2.512228 1.526222 2.538045 3.004124 27 C 3.598883 3.566868 2.532851 3.629329 3.682928 28 C 4.232852 4.701724 3.806330 4.779290 4.686416 29 C 4.541053 5.063394 4.350674 5.133837 5.128021 30 C 4.239560 4.382938 3.849012 4.427738 4.661050 31 C 3.582741 3.107837 2.563051 3.125053 3.626670 32 H 3.131149 4.459891 5.201380 6.633850 7.613427 33 H 1.080503 2.856356 3.533856 4.814180 5.835963 34 H 4.357529 2.650536 1.924609 2.493807 3.082589 35 H 4.878138 2.751527 2.166669 1.092228 2.154834 36 H 8.142971 5.731969 5.869753 4.953876 5.684597 37 H 8.572900 6.486227 6.781739 6.303528 7.067622 38 H 10.031677 8.262067 8.512146 8.264144 8.883641 39 H 8.590095 7.243205 6.917011 7.065318 7.216721 40 H 6.840591 5.127965 4.620614 4.608432 4.789486 41 H 3.899641 3.805991 2.724601 3.871226 3.833527 42 H 5.364664 6.107900 5.433514 6.185643 6.096189 43 H 4.897764 5.066036 4.698250 5.102184 5.374272 44 H 2.737974 1.090481 2.190019 2.810299 4.228794 45 H 3.309943 1.090374 2.180577 2.760248 4.196906 46 H 6.016406 4.218718 2.780143 2.168988 1.091969 47 H 6.795658 4.716252 3.511055 2.172041 1.092416 48 H 5.800362 4.242753 2.824389 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735408 6.614062 5.702773 0.000000 20 C 3.596513 2.537575 1.474736 4.228122 0.000000 21 C 4.717052 3.035007 2.503598 3.719812 1.400103 22 C 5.972993 4.411787 3.775535 2.453636 2.420829 23 C 6.316696 5.203016 4.267148 1.435634 2.792489 24 C 5.538191 4.939118 3.764696 2.454220 2.420797 25 C 4.155488 3.756472 2.486750 3.720701 1.399683 26 C 3.866611 6.243177 5.749878 10.263727 6.751847 27 C 4.882788 7.242286 6.557763 10.505677 7.368158 28 C 6.138537 8.535948 7.911784 11.842144 8.749796 29 C 6.585623 8.990985 8.552684 12.886075 9.541927 30 C 5.873678 8.212564 7.955525 12.698471 9.081168 31 C 4.527068 6.846629 6.598054 11.454778 7.748058 32 H 6.802803 8.005313 7.101886 8.873158 7.178150 33 H 5.698868 7.611651 7.191976 11.227949 8.045571 34 H 2.460205 4.202808 3.182935 7.075776 3.778209 35 H 2.119956 4.266539 4.328864 9.791095 5.699075 36 H 3.490068 1.079748 2.208443 6.611023 2.939617 37 H 4.822921 2.753723 2.729042 4.585021 2.160864 38 H 6.859964 5.077695 4.648960 2.674671 3.403797 39 H 6.179715 5.875573 4.633400 2.675692 3.403840 40 H 3.777652 4.022561 2.686044 4.594348 2.150580 41 H 4.905037 7.145908 6.287209 9.748819 6.910652 42 H 7.650939 10.058861 9.630630 13.905060 10.613966 43 H 6.516822 8.770542 8.654111 13.589167 9.854769 44 H 3.358760 5.097509 4.952791 9.790373 6.060774 45 H 2.576693 3.927773 3.506629 8.031639 4.421955 46 H 2.771950 4.807616 4.203914 8.591799 5.104239 47 H 2.697760 4.501683 4.416735 9.467351 5.611219 48 H 3.440290 5.716858 5.413116 10.250977 6.539236 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788637 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407824 1.386157 0.000000 26 C 8.007726 9.045048 9.002077 7.908972 6.706094 27 C 8.682587 9.585814 9.343935 8.138460 7.062328 28 C 10.065800 10.969283 10.704890 9.479421 8.427518 29 C 10.820280 11.823433 11.686061 10.516187 9.382849 30 C 10.294248 11.397783 11.422889 10.347107 9.124377 31 C 8.937395 10.065220 10.150212 9.124862 7.869883 32 H 7.934000 8.366357 8.091693 7.344565 6.857622 33 H 9.044101 10.000931 10.060928 9.174062 8.127615 34 H 5.096710 5.982578 5.822330 4.712971 3.531785 35 H 6.793290 8.061559 8.386362 7.535072 6.162635 36 H 2.942411 4.261606 5.272024 5.280611 4.280610 37 H 1.084462 2.133574 3.385828 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407673 3.872711 39 H 3.872611 3.407797 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391064 2.142752 1.083570 41 H 8.243831 9.032152 8.658302 7.400096 6.425757 42 H 11.898372 12.890431 12.725162 11.535707 10.424219 43 H 11.020688 12.176386 12.284977 11.255661 10.000233 44 H 6.998096 8.150588 8.471368 7.718932 6.494565 45 H 5.340381 6.428727 6.725357 6.024589 4.850985 46 H 6.463017 7.449940 7.320314 6.160258 4.928893 47 H 6.816727 7.973824 8.116445 7.143490 5.827409 48 H 7.844767 8.946900 8.939112 7.825557 6.543408 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428751 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379002 2.720769 2.393899 1.384247 32 H 5.569033 5.504510 6.286969 7.056213 7.107703 33 H 3.042085 3.525276 3.900260 3.889602 3.446308 34 H 3.197065 3.608706 4.993196 5.876812 5.635319 35 H 2.757490 4.039221 4.997812 5.054426 4.098312 36 H 7.296718 8.317396 9.605969 10.030513 9.207541 37 H 8.305224 9.120674 10.489322 11.129274 10.478945 38 H 10.016298 10.601815 11.986092 12.810037 12.338668 39 H 8.136853 8.182098 9.470288 10.599991 10.572421 40 H 5.901609 6.143137 7.486741 8.491133 8.323716 41 H 2.145775 1.081632 2.146208 3.402929 3.867557 42 H 3.907844 3.404512 2.147309 1.083162 2.162454 43 H 3.409950 3.868945 3.377691 2.162440 1.083413 44 H 2.749632 3.988857 4.923837 4.982593 4.054678 45 H 3.461238 4.469562 5.690300 6.120800 5.429630 46 H 3.332306 3.678646 4.771951 5.477850 5.250104 47 H 4.010971 4.743617 5.668199 5.992038 5.428097 48 H 2.669214 3.205914 3.957820 4.273105 3.878582 31 32 33 34 35 31 C 0.000000 32 H 6.412144 0.000000 33 H 2.986758 4.162025 0.000000 34 H 4.435335 5.005941 4.923270 0.000000 35 H 2.822683 7.125951 4.725422 3.495774 0.000000 36 H 7.844050 8.817851 8.541734 5.242702 5.211694 37 H 9.100150 8.391380 9.217675 5.626993 6.805716 38 H 10.991582 9.111909 10.833792 7.003212 8.928574 39 H 9.426386 7.393575 9.452162 4.998799 8.072902 40 H 7.127057 6.506805 7.553161 2.756905 5.623714 41 H 3.366901 5.161844 4.103408 3.168197 4.521875 42 H 3.386795 7.816462 4.651717 6.930080 6.061903 43 H 2.135448 7.901054 3.968663 6.556969 4.570893 44 H 2.818306 5.160006 2.703251 3.631392 2.566303 45 H 4.112559 4.600463 3.799753 2.536938 3.068869 46 H 4.259890 7.383624 6.171618 2.653757 3.061276 47 H 4.434642 8.582884 6.759358 3.896677 2.513797 48 H 3.079043 7.835405 5.638517 3.748023 2.474121 36 37 38 39 40 36 H 0.000000 37 H 2.336611 0.000000 38 H 4.727048 2.458060 0.000000 39 H 6.291073 4.956791 4.302382 0.000000 40 H 4.746651 4.297491 4.956272 2.472723 0.000000 41 H 8.221640 8.793485 10.070456 7.341204 5.461849 42 H 11.094482 12.212362 13.881501 11.578854 9.512850 43 H 9.716345 11.121560 13.085426 11.533481 9.241235 44 H 5.987807 7.000910 8.947007 8.243649 6.076249 45 H 4.833503 5.444977 7.240924 6.599626 4.560000 46 H 5.818580 6.900626 8.477162 6.381447 4.041114 47 H 5.393733 7.007617 8.908081 7.554427 5.156233 48 H 6.714697 8.126294 9.937618 8.086867 5.700795 41 42 43 44 45 41 H 0.000000 42 H 4.287692 0.000000 43 H 4.950553 2.519188 0.000000 44 H 4.471390 5.979416 4.534689 0.000000 45 H 4.538835 7.175905 6.085589 1.772361 0.000000 46 H 3.518023 6.438077 6.084759 4.762073 4.408653 47 H 4.912238 6.911903 6.008884 4.910537 4.851413 48 H 3.563471 5.174674 4.577228 4.425580 4.754901 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321109 0.0729817 0.0655299 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5290184230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4865643538 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000015 0.000004 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2579 463. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3672 3671. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000000420 0.000001284 0.000000919 2 9 0.000000494 0.000001755 0.000001200 3 9 -0.000001075 -0.000000096 -0.000000465 4 8 -0.000000254 -0.000000324 0.000000032 5 7 0.000001660 -0.000000326 -0.000000122 6 7 0.000001148 -0.000001247 -0.000000292 7 7 0.000001826 -0.000000747 -0.000000645 8 7 -0.000000384 0.000000281 0.000000053 9 7 0.000000079 -0.000003121 -0.000001553 10 6 0.000001487 -0.000001605 0.000000054 11 6 0.000001332 -0.000000475 0.000000796 12 6 0.000000843 0.000000063 0.000000502 13 6 0.000000009 0.000000546 0.000000502 14 6 -0.000000869 0.000001146 0.000000437 15 6 -0.000001269 0.000001369 0.000000341 16 6 0.000000749 0.000000773 0.000000793 17 6 0.000000156 0.000001109 0.000000693 18 6 0.000000198 0.000000240 -0.000000320 19 6 -0.000000566 -0.000002016 -0.000001827 20 6 -0.000000063 -0.000000553 -0.000000381 21 6 0.000000295 -0.000000528 -0.000000394 22 6 0.000000278 -0.000001273 -0.000000336 23 6 -0.000000198 -0.000002072 -0.000001173 24 6 -0.000000430 -0.000001742 -0.000001365 25 6 -0.000000585 -0.000000663 -0.000000744 26 6 -0.000000443 0.000000885 0.000000501 27 6 -0.000000672 0.000000301 -0.000000241 28 6 -0.000000895 0.000000202 -0.000000159 29 6 -0.000000656 0.000001112 0.000000470 30 6 -0.000000176 0.000001387 0.000000711 31 6 0.000000069 0.000000935 0.000000798 32 1 0.000002029 -0.000002079 -0.000000573 33 1 0.000001493 0.000000119 0.000000760 34 1 -0.000000524 -0.000000025 -0.000000481 35 1 -0.000000211 0.000001426 0.000000808 36 1 0.000000163 0.000000946 0.000000779 37 1 0.000000743 -0.000000270 0.000000199 38 1 0.000000589 -0.000001359 -0.000000598 39 1 -0.000000938 -0.000002079 -0.000001565 40 1 -0.000000857 -0.000000961 -0.000000774 41 1 -0.000000811 -0.000000281 -0.000000548 42 1 -0.000000661 0.000001114 0.000000399 43 1 0.000000083 0.000001911 0.000001134 44 1 0.000001172 0.000000740 0.000000866 45 1 0.000001044 0.000000285 0.000000150 46 1 -0.000001735 0.000000802 -0.000000119 47 1 -0.000001665 0.000001660 0.000000429 48 1 -0.000001581 0.000001451 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003121 RMS 0.000000974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000589 RMS 0.000000141 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= 1.98D-10 DEPred=-1.50D-11 R=-1.32D+01 Trust test=-1.32D+01 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 -1 Eigenvalues --- 0.00149 0.00366 0.00489 0.00750 0.00886 Eigenvalues --- 0.00939 0.01000 0.01338 0.01631 0.01708 Eigenvalues --- 0.01765 0.01901 0.01967 0.01974 0.02068 Eigenvalues --- 0.02103 0.02153 0.02173 0.02183 0.02203 Eigenvalues --- 0.02223 0.02235 0.02249 0.02317 0.02373 Eigenvalues --- 0.02418 0.02655 0.02718 0.02766 0.02914 Eigenvalues --- 0.03140 0.03502 0.04228 0.04784 0.05033 Eigenvalues --- 0.05244 0.05275 0.05459 0.05594 0.05731 Eigenvalues --- 0.05848 0.06321 0.06748 0.07162 0.07640 Eigenvalues --- 0.08691 0.08859 0.09506 0.09930 0.11850 Eigenvalues --- 0.12177 0.13545 0.13965 0.14498 0.14855 Eigenvalues --- 0.15405 0.15468 0.15608 0.15788 0.15931 Eigenvalues --- 0.16000 0.16100 0.16108 0.16292 0.17287 Eigenvalues --- 0.17874 0.18731 0.19087 0.20037 0.20903 Eigenvalues --- 0.21728 0.21990 0.22469 0.22826 0.22916 Eigenvalues --- 0.23418 0.23737 0.24269 0.24721 0.24953 Eigenvalues --- 0.25076 0.26244 0.26373 0.28199 0.28640 Eigenvalues --- 0.29274 0.29353 0.30437 0.31176 0.32220 Eigenvalues --- 0.33570 0.33687 0.34083 0.34494 0.34601 Eigenvalues --- 0.34964 0.35071 0.35335 0.35382 0.35504 Eigenvalues --- 0.35530 0.35619 0.35645 0.35684 0.35699 Eigenvalues --- 0.36080 0.36359 0.36437 0.37691 0.38033 Eigenvalues --- 0.38589 0.39094 0.40251 0.41374 0.42115 Eigenvalues --- 0.43296 0.43949 0.44323 0.44925 0.45479 Eigenvalues --- 0.45973 0.47141 0.47412 0.47829 0.48022 Eigenvalues --- 0.48761 0.49459 0.49956 0.50805 0.52626 Eigenvalues --- 0.52828 0.54862 0.55958 0.57404 0.60496 Eigenvalues --- 0.63683 0.68012 1.27794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 107 106 105 104 103 RFO step: Lambda=-1.21690242D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12507 0.37348 0.04710 -0.01887 0.47322 Iteration 1 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86213 0.00000 0.00000 0.00000 0.00000 1.86213 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 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0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11863 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00006 0.00000 0.00000 0.00000 0.00000 0.00007 D2 3.12797 0.00000 0.00000 0.00000 0.00000 3.12797 D3 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D4 -3.11254 0.00000 0.00000 0.00000 0.00000 -3.11254 D5 1.25267 0.00000 0.00000 0.00000 0.00000 1.25267 D6 -0.86165 0.00000 0.00000 0.00000 0.00000 -0.86165 D7 -2.96206 0.00000 0.00000 0.00000 0.00000 -2.96207 D8 0.00543 0.00000 0.00000 0.00000 0.00000 0.00543 D9 3.08587 0.00000 0.00000 0.00000 0.00000 3.08587 D10 -0.00664 0.00000 0.00000 0.00000 0.00000 -0.00664 D11 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D12 -3.08046 0.00000 0.00000 0.00000 0.00000 -3.08046 D13 0.06780 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00001 3.13796 D71 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02662 0.00000 0.00000 0.00000 0.00000 -0.02662 D73 2.83221 0.00000 0.00000 0.00000 0.00000 2.83222 D74 -0.30746 0.00000 0.00000 0.00000 0.00000 -0.30746 D75 -0.32088 0.00000 0.00000 0.00000 0.00000 -0.32088 D76 2.82263 0.00000 0.00000 0.00000 0.00000 2.82263 D77 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D78 -0.02870 0.00000 0.00000 0.00000 0.00000 -0.02870 D79 -0.01162 0.00000 0.00000 0.00000 0.00000 -0.01162 D80 3.11099 0.00000 0.00000 0.00000 0.00000 3.11099 D81 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13551 D82 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D83 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D84 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13854 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D94 0.00236 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10910 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10792 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 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 0.000006 0.000004 NO Predicted change in Energy=-1.919408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992417 7.926276 6.674485 2 9 0 -2.012822 10.810193 2.836186 3 9 0 2.405690 9.478113 -0.005473 4 8 0 1.073162 8.394356 4.464428 5 7 0 1.118375 11.165212 5.087059 6 7 0 2.145375 10.902004 5.926419 7 7 0 2.710384 12.537582 4.470291 8 7 0 -0.510278 7.358258 6.485309 9 7 0 3.788276 4.284523 11.982178 10 6 0 3.071104 11.749484 5.517618 11 6 0 1.475773 12.135524 4.227533 12 6 0 -0.105458 10.395142 5.143028 13 6 0 -0.065144 9.168719 4.190194 14 6 0 -1.364589 8.317171 4.369816 15 6 0 -1.370791 7.101471 3.431846 16 6 0 -1.497896 7.857763 5.798256 17 6 0 -2.208665 7.236076 8.038991 18 6 0 -0.890095 7.008182 7.764562 19 6 0 2.997585 4.747216 11.271068 20 6 0 0.110574 6.431331 8.681488 21 6 0 -0.107791 6.401588 10.064137 22 6 0 0.833112 5.847194 10.916915 23 6 0 2.017930 5.319312 10.391281 24 6 0 2.251950 5.351854 9.012387 25 6 0 1.301711 5.905058 8.168322 26 6 0 0.058990 9.653600 2.748377 27 6 0 1.184430 9.329543 1.992915 28 6 0 1.307927 9.805459 0.697718 29 6 0 0.345566 10.605357 0.104150 30 6 0 -0.782874 10.935006 0.846545 31 6 0 -0.904611 10.458177 2.140360 32 1 0 4.038763 11.805491 5.995655 33 1 0 0.814008 12.512967 3.461315 34 1 0 0.913096 7.954412 5.318297 35 1 0 -2.220335 8.953361 4.133335 36 1 0 -2.756992 7.022393 8.944272 37 1 0 -1.011001 6.829480 10.485062 38 1 0 0.658673 5.829557 11.986527 39 1 0 3.171154 4.943511 8.608235 40 1 0 1.476974 5.926901 7.099244 41 1 0 1.959544 8.711336 2.425287 42 1 0 0.477168 10.960369 -0.910685 43 1 0 -1.567720 11.557568 0.433969 44 1 0 -0.945217 11.045645 4.896456 45 1 0 -0.213825 10.059737 6.174859 46 1 0 -0.489608 6.482500 3.612916 47 1 0 -2.265644 6.497500 3.598674 48 1 0 -1.362884 7.423530 2.388152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899911 0.000000 3 F 8.727519 5.419659 0.000000 4 O 4.651063 4.243906 4.788546 0.000000 5 N 5.468934 3.872579 5.517007 2.840310 0.000000 6 N 5.984268 5.181561 6.105946 3.094407 1.352232 7 N 7.657973 5.287991 5.430069 4.454981 2.190501 8 N 2.553320 5.243053 7.424750 2.768528 4.370414 9 N 9.349426 12.644615 13.137302 8.987722 10.100244 10 C 7.260960 5.823972 6.008863 4.044486 2.083243 11 C 6.608333 3.982793 5.083789 3.770220 1.344628 12 C 4.095752 3.021891 5.801195 2.419254 1.447035 13 C 4.035380 2.884653 4.878972 1.403775 2.488186 14 C 2.848530 2.997897 5.891174 2.440807 3.845892 15 C 3.718155 3.810726 5.632531 2.951387 5.044767 16 C 1.733800 4.213770 7.179610 2.945738 4.276669 17 C 1.718290 6.315208 9.541090 4.988939 5.934746 18 C 2.539866 6.324927 8.794100 4.082492 5.337029 19 C 8.192382 11.533044 12.243043 7.958353 9.108462 20 C 3.986411 7.605971 9.487556 4.750120 6.028699 21 C 4.704836 8.678032 10.824955 6.059911 6.997636 22 C 6.079101 9.900954 11.617019 6.941199 7.896196 23 C 6.761243 10.172325 11.204396 6.743595 7.944716 24 C 6.292600 9.280474 9.918238 5.597347 7.105513 25 C 4.975581 7.967319 8.988683 4.468521 6.098936 26 C 5.263939 2.374410 3.622359 2.357768 2.979380 27 C 6.429020 3.622961 2.346722 2.644869 3.598302 28 C 7.599081 4.075526 1.344141 4.029197 4.599041 29 C 7.841486 3.614964 2.350916 4.942666 5.073466 30 C 6.920940 2.342438 3.607688 4.794669 4.652924 31 C 5.597119 1.355072 4.064876 3.684052 3.643544 32 H 8.058946 6.898880 6.640568 4.772346 3.124767 33 H 6.771341 3.358748 4.874669 4.246923 2.133571 34 H 4.134376 4.783028 5.735157 0.973789 3.225655 35 H 2.847535 2.274530 6.229382 3.356968 4.116899 36 H 2.454458 7.225644 10.619876 6.051559 6.859994 37 H 4.432772 8.680728 11.346381 6.560534 7.243704 38 H 6.778236 10.755109 12.655912 7.958139 8.734026 39 H 7.115186 9.726670 9.764451 5.786280 7.437886 40 H 4.914608 7.361989 7.996913 3.632307 5.622934 41 H 6.572208 4.511510 2.587583 2.245939 3.716733 42 H 8.875727 4.501293 2.595320 5.985939 6.035399 43 H 7.359352 2.554863 4.506132 5.764092 5.387049 44 H 4.133143 2.332366 6.141225 3.360035 2.075823 45 H 3.538624 3.866047 6.737703 2.712085 2.044539 46 H 4.209720 4.653216 5.518078 2.611995 5.165898 47 H 3.468459 4.386870 6.610241 3.936396 5.954361 48 H 4.613109 3.477447 4.914560 3.344809 5.238409 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463517 6.423268 0.000000 9 N 9.119342 11.211748 7.625023 0.000000 10 C 1.319968 1.359453 5.748529 9.901036 0.000000 11 C 2.203669 1.320927 5.644841 11.274769 2.087685 12 C 2.436567 3.601610 3.344886 9.963674 3.473486 13 C 3.302295 4.373929 2.956936 9.970920 4.272991 14 C 4.628630 5.867484 2.474808 10.038044 5.724822 15 C 5.747205 6.876457 3.182775 10.375902 6.759060 16 C 4.749447 6.432249 1.302665 8.885524 6.008328 17 C 6.071215 8.064654 2.305076 7.760393 7.389461 18 C 5.268272 7.374953 1.379602 6.862489 6.574176 19 C 8.195910 10.345185 6.482756 1.159722 9.063076 20 C 5.631850 7.859993 2.463300 5.387842 6.859851 21 C 6.515460 8.768333 3.726288 4.831168 7.705596 22 C 7.223447 9.478629 4.871051 3.508521 8.306505 23 C 7.149663 9.361679 5.079936 2.595355 8.136883 24 C 6.351277 8.513254 4.247550 3.509865 7.335808 25 C 5.541423 7.723353 2.868384 4.832663 6.656898 26 C 4.001433 4.279280 4.422366 11.313604 4.597201 27 C 4.343789 4.330987 5.190338 11.489892 4.673242 28 C 5.407684 4.864534 6.541474 12.805152 5.488120 29 C 6.101322 5.328138 7.210778 13.888584 6.167919 30 C 5.863519 5.282295 6.683046 13.752333 6.110274 31 C 4.881971 4.777102 5.351970 12.529908 5.373980 32 H 2.099048 2.151112 6.380550 9.615933 1.080750 33 H 3.231792 2.148228 6.121217 12.213053 3.147344 34 H 3.252172 4.995479 1.934764 8.132777 4.370274 35 H 5.106053 6.105094 3.316689 10.931870 6.142790 36 H 6.942047 8.962479 3.347690 7.717859 8.249488 37 H 6.879635 9.088928 4.065507 5.634823 8.096018 38 H 8.041450 10.281096 5.828102 3.490210 9.094622 39 H 6.614226 8.660531 4.887817 3.492649 7.475505 40 H 5.154990 7.220374 2.524850 5.646466 6.240614 41 H 4.134184 4.402949 4.941115 10.689953 4.475312 42 H 7.037919 6.035707 8.285589 14.891483 6.976696 43 H 6.662120 5.962759 7.441176 14.661002 6.884693 44 H 3.260861 3.971261 4.038620 10.877784 4.124569 45 H 2.517331 4.194790 2.735371 9.115638 3.752061 46 H 5.641582 6.902106 3.003002 9.652769 6.636842 47 H 6.653956 7.874209 3.486384 10.574987 7.729589 48 H 6.076758 6.861512 4.185438 11.332835 6.940294 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343315 1.553586 0.000000 14 C 4.761063 2.549751 1.563955 0.000000 15 C 5.837614 3.921412 2.559945 1.535497 0.000000 16 C 5.441427 2.967575 2.521359 1.506410 2.487575 17 C 7.218510 4.773864 4.810720 3.917152 4.684649 18 C 6.663148 4.354261 4.257296 3.669183 4.360298 19 C 10.320582 8.892739 8.892063 8.910692 9.277857 20 C 7.364734 5.317815 5.262688 4.931837 5.495659 21 C 8.333766 6.337649 6.493231 6.137940 6.787657 22 C 9.203475 7.409623 7.555671 7.334520 7.902952 23 C 9.205785 7.603748 7.590166 7.529053 7.943127 24 C 8.337593 6.779680 6.571981 6.589835 6.879524 25 C 7.374201 5.594049 5.324029 5.230306 5.568472 26 C 3.217938 2.512226 1.526222 2.538047 3.004125 27 C 3.598879 3.566865 2.532851 3.629332 3.682931 28 C 4.232844 4.701720 3.806331 4.779294 4.686421 29 C 4.541043 5.063389 4.350674 5.133841 5.128027 30 C 4.239553 4.382934 3.849012 4.427740 4.661053 31 C 3.582738 3.107835 2.563050 3.125053 3.626670 32 H 3.131149 4.459891 5.201376 6.633848 7.613422 33 H 1.080503 2.856354 3.533860 4.814183 5.835966 34 H 4.357531 2.650534 1.924607 2.493804 3.082587 35 H 4.878140 2.751530 2.166670 1.092227 2.154833 36 H 8.142975 5.731974 5.869754 4.953876 5.684597 37 H 8.572912 6.486237 6.781744 6.303530 7.067622 38 H 10.031694 8.262079 8.512152 8.264146 8.883640 39 H 8.590106 7.243212 6.917015 7.065320 7.216720 40 H 6.840594 5.127967 4.620615 4.608432 4.789487 41 H 3.899639 3.805989 2.724602 3.871229 3.833531 42 H 5.364651 6.107894 5.433514 6.185648 6.096197 43 H 4.897755 5.066032 4.698250 5.102187 5.374276 44 H 2.737972 1.090480 2.190019 2.810301 4.228794 45 H 3.309941 1.090374 2.180577 2.760249 4.196907 46 H 6.016408 4.218718 2.780143 2.168988 1.091969 47 H 6.795659 4.716253 3.511055 2.172041 1.092416 48 H 5.800361 4.242751 2.824388 2.173841 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735407 6.614060 5.702772 0.000000 20 C 3.596513 2.537574 1.474736 4.228121 0.000000 21 C 4.717052 3.035006 2.503598 3.719811 1.400103 22 C 5.972993 4.411785 3.775535 2.453635 2.420829 23 C 6.316695 5.203014 4.267147 1.435633 2.792488 24 C 5.538191 4.939117 3.764696 2.454220 2.420797 25 C 4.155487 3.756472 2.486749 3.720701 1.399683 26 C 3.866612 6.243178 5.749879 10.263732 6.751850 27 C 4.882789 7.242288 6.557765 10.505683 7.368162 28 C 6.138539 8.535950 7.911786 11.842149 8.749799 29 C 6.585627 8.990987 8.552686 12.886081 9.541931 30 C 5.873681 8.212566 7.955526 12.698476 9.081171 31 C 4.527069 6.846630 6.598055 11.454783 7.748061 32 H 6.802802 8.005319 7.101890 8.873178 7.178159 33 H 5.698870 7.611652 7.191979 11.227963 8.045577 34 H 2.460200 4.202806 3.182933 7.075781 3.778210 35 H 2.119956 4.266538 4.328864 9.791096 5.699075 36 H 3.490068 1.079748 2.208443 6.611019 2.939616 37 H 4.822922 2.753721 2.729042 4.585019 2.160864 38 H 6.859964 5.077693 4.648960 2.674669 3.403797 39 H 6.179714 5.875572 4.633400 2.675694 3.403840 40 H 3.777650 4.022561 2.686044 4.594348 2.150580 41 H 4.905038 7.145910 6.287212 9.748826 6.910655 42 H 7.650943 10.058864 9.630633 13.905066 10.613969 43 H 6.516825 8.770545 8.654113 13.589172 9.854772 44 H 3.358763 5.097513 4.952794 9.790381 6.060779 45 H 2.576696 3.927778 3.506634 8.031649 4.421962 46 H 2.771950 4.807617 4.203915 8.591799 5.104239 47 H 2.697761 4.501684 4.416736 9.467349 5.611219 48 H 3.440290 5.716858 5.413116 10.250977 6.539236 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007730 9.045054 9.002082 7.908976 6.706096 27 C 8.682591 9.585820 9.343941 8.138464 7.062330 28 C 10.065805 10.969289 10.704896 9.479425 8.427521 29 C 10.820285 11.823439 11.686066 10.516191 9.382852 30 C 10.294252 11.397789 11.422894 10.347111 9.124379 31 C 8.937399 10.065226 10.150216 9.124866 7.869885 32 H 7.934018 8.366379 8.091713 7.344577 6.857627 33 H 9.044111 10.000943 10.060941 9.174073 8.127622 34 H 5.096712 5.982582 5.822334 4.712975 3.531787 35 H 6.793291 8.061560 8.386363 7.535073 6.162636 36 H 2.942408 4.261603 5.272021 5.280610 4.280609 37 H 1.084462 2.133574 3.385828 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243837 9.032159 8.658308 7.400102 6.425760 42 H 11.898377 12.890437 12.725168 11.535711 10.424222 43 H 11.020692 12.176391 12.284982 11.255665 10.000236 44 H 6.998105 8.150599 8.471377 7.718938 6.494569 45 H 5.340392 6.428739 6.725368 6.024597 4.850990 46 H 6.463017 7.449940 7.320313 6.160258 4.928893 47 H 6.816725 7.973822 8.116443 7.143489 5.827409 48 H 7.844767 8.946900 8.939111 7.825557 6.543408 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384248 32 H 5.569025 5.504495 6.286949 7.056193 7.107690 33 H 3.042090 3.525280 3.900259 3.889598 3.446304 34 H 3.197065 3.608708 4.993198 5.876813 5.635319 35 H 2.757493 4.039224 4.997817 5.054431 4.098317 36 H 7.296719 8.317398 9.605971 10.030516 9.207543 37 H 8.305229 9.120679 10.489327 11.129279 10.478950 38 H 10.016304 10.601821 11.986099 12.810043 12.338674 39 H 8.136856 8.182103 9.470292 10.599996 10.572425 40 H 5.901610 6.143138 7.486743 8.491135 8.323717 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409950 3.868945 3.377690 2.162440 1.083413 44 H 2.749630 3.988854 4.923833 4.982588 4.054673 45 H 3.461236 4.469559 5.690296 6.120795 5.429626 46 H 3.332306 3.678649 4.771957 5.477856 5.250107 47 H 4.010972 4.743621 5.668205 5.992045 5.428101 48 H 2.669213 3.205917 3.957826 4.273112 3.878586 31 32 33 34 35 31 C 0.000000 32 H 6.412137 0.000000 33 H 2.986760 4.162025 0.000000 34 H 4.435334 5.005938 4.923274 0.000000 35 H 2.822685 7.125951 4.725425 3.495772 0.000000 36 H 7.844052 8.817860 8.541736 5.242700 5.211693 37 H 9.100155 8.391399 9.217684 5.626996 6.805717 38 H 10.991588 9.111935 10.833806 7.003216 8.928576 39 H 9.426389 7.393584 9.452173 4.998804 8.072903 40 H 7.127057 6.506804 7.553166 2.756906 5.623714 41 H 3.366901 5.161828 4.103413 3.168200 4.521879 42 H 3.386795 7.816439 4.651709 6.930081 6.061909 43 H 2.135448 7.901042 3.968656 6.556968 4.570898 44 H 2.818304 5.160006 2.703246 3.631391 2.566307 45 H 4.112557 4.600464 3.799750 2.536936 3.068871 46 H 4.259890 7.383618 6.171623 2.653757 3.061275 47 H 4.434642 8.582880 6.759361 3.896676 2.513796 48 H 3.079042 7.835397 5.638519 3.748022 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.727044 2.458060 0.000000 39 H 6.291072 4.956791 4.302383 0.000000 40 H 4.746651 4.297492 4.956272 2.472723 0.000000 41 H 8.221642 8.793491 10.070463 7.341209 5.461851 42 H 11.094485 12.212368 13.881508 11.578858 9.512852 43 H 9.716348 11.121565 13.085432 11.533485 9.241236 44 H 5.987812 7.000920 8.947019 8.243655 6.076250 45 H 4.833509 5.444988 7.240937 6.599634 4.560002 46 H 5.818580 6.900626 8.477161 6.381447 4.041115 47 H 5.393732 7.007616 8.908078 7.554426 5.156234 48 H 6.714696 8.126294 9.937618 8.086867 5.700796 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471388 5.979409 4.534685 0.000000 45 H 4.538833 7.175900 6.085585 1.772361 0.000000 46 H 3.518028 6.438084 6.084763 4.762074 4.408655 47 H 4.912242 6.911912 6.008888 4.910538 4.851415 48 H 3.563475 5.174683 4.577232 4.425579 4.754900 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321113 0.0729816 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5290182131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4865641367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000003 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3001 2530. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2599 2507. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 2 cycles NFock= 2 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 -0.000000109 0.000001752 0.000000933 2 9 0.000000358 0.000001721 0.000001176 3 9 -0.000001244 -0.000000119 -0.000000474 4 8 -0.000000348 -0.000000207 -0.000000201 5 7 0.000001151 -0.000000409 0.000000107 6 7 0.000001354 -0.000000924 -0.000000015 7 7 0.000001698 -0.000001061 -0.000000041 8 7 -0.000000555 0.000000324 0.000000144 9 7 -0.000000196 -0.000002926 -0.000002010 10 6 0.000001776 -0.000001465 -0.000000259 11 6 0.000001591 -0.000000446 0.000000315 12 6 0.000000898 0.000000194 0.000000429 13 6 -0.000000062 0.000000436 0.000000257 14 6 -0.000000414 0.000001188 0.000000529 15 6 -0.000001422 0.000001256 0.000000287 16 6 0.000000088 0.000000632 0.000000528 17 6 0.000000146 0.000000743 0.000000595 18 6 0.000000140 0.000000240 -0.000000154 19 6 -0.000000007 -0.000002583 -0.000001160 20 6 -0.000000103 -0.000000518 -0.000000315 21 6 0.000000345 -0.000000604 -0.000000332 22 6 0.000000211 -0.000001124 -0.000000632 23 6 -0.000000176 -0.000001740 -0.000001203 24 6 -0.000000601 -0.000001606 -0.000001306 25 6 -0.000000602 -0.000000972 -0.000000758 26 6 -0.000000271 0.000000708 0.000000328 27 6 -0.000000644 0.000000167 -0.000000120 28 6 -0.000000797 0.000000348 -0.000000096 29 6 -0.000000604 0.000000945 0.000000323 30 6 -0.000000173 0.000001390 0.000000856 31 6 0.000000088 0.000001329 0.000000702 32 1 0.000001896 -0.000002021 -0.000000557 33 1 0.000001487 0.000000100 0.000000584 34 1 -0.000000312 -0.000000255 -0.000000313 35 1 -0.000000258 0.000001621 0.000000872 36 1 0.000000261 0.000000993 0.000000686 37 1 0.000000702 -0.000000209 0.000000153 38 1 0.000000652 -0.000001349 -0.000000535 39 1 -0.000000862 -0.000002077 -0.000001521 40 1 -0.000000852 -0.000000933 -0.000000798 41 1 -0.000000842 -0.000000294 -0.000000471 42 1 -0.000000717 0.000001052 0.000000404 43 1 0.000000021 0.000001901 0.000001142 44 1 0.000001128 0.000000773 0.000000834 45 1 0.000001044 0.000000166 0.000000445 46 1 -0.000001665 0.000000792 -0.000000111 47 1 -0.000001649 0.000001663 0.000000430 48 1 -0.000001548 0.000001407 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002926 RMS 0.000000958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000294 RMS 0.000000068 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= -6.37D-11 DEPred=-1.92D-11 R= 3.32D+00 Trust test= 3.32D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 1 Eigenvalues --- 0.00000 0.00000 0.00073 0.00089 0.00284 Eigenvalues --- 0.00383 0.00570 0.00789 0.00998 0.01055 Eigenvalues --- 0.01195 0.01610 0.01740 0.01853 0.01899 Eigenvalues --- 0.01947 0.02007 0.02045 0.02095 0.02139 Eigenvalues --- 0.02160 0.02188 0.02210 0.02213 0.02238 Eigenvalues --- 0.02277 0.02314 0.02380 0.02508 0.02611 Eigenvalues --- 0.02708 0.02944 0.03396 0.03793 0.04236 Eigenvalues --- 0.04402 0.05015 0.05141 0.05400 0.05482 Eigenvalues --- 0.05747 0.05890 0.06172 0.06611 0.06850 Eigenvalues --- 0.07482 0.07964 0.08581 0.09045 0.10759 Eigenvalues --- 0.11235 0.12301 0.13335 0.13808 0.14206 Eigenvalues --- 0.14871 0.15055 0.15477 0.15545 0.15797 Eigenvalues --- 0.15922 0.15992 0.16056 0.16200 0.16325 Eigenvalues --- 0.16654 0.17619 0.18429 0.18597 0.19647 Eigenvalues --- 0.20482 0.21481 0.21941 0.22143 0.22379 Eigenvalues --- 0.22691 0.23014 0.23868 0.24109 0.24362 Eigenvalues --- 0.24455 0.24926 0.25294 0.26250 0.26588 Eigenvalues --- 0.27884 0.28342 0.29543 0.29734 0.30641 Eigenvalues --- 0.31580 0.32259 0.32985 0.33568 0.34071 Eigenvalues --- 0.34432 0.34594 0.34699 0.34855 0.34909 Eigenvalues --- 0.35073 0.35475 0.35503 0.35525 0.35563 Eigenvalues --- 0.35633 0.35688 0.35898 0.36254 0.36448 Eigenvalues --- 0.37116 0.38698 0.39915 0.40146 0.41727 Eigenvalues --- 0.41800 0.42955 0.43976 0.44356 0.44992 Eigenvalues --- 0.45268 0.46612 0.46715 0.47348 0.47474 Eigenvalues --- 0.48152 0.48671 0.49174 0.50706 0.51799 Eigenvalues --- 0.52392 0.53629 0.55549 0.57620 0.60350 Eigenvalues --- 0.65390 0.68041 1.24881 Eigenvalue 1 is 3.17D-12 Eigenvector: D63 D67 D65 D30 D57 1 -0.27292 -0.26133 -0.24325 -0.18355 -0.17774 D58 D32 D36 D14 D31 1 -0.17708 -0.16435 -0.16357 0.16089 -0.15316 Eigenvalue 2 is 2.84D-07 Eigenvector: D66 D7 D68 D6 D64 1 -0.30222 0.29735 -0.28067 0.27694 -0.25747 D5 D65 D73 D67 D74 1 0.25668 -0.20439 0.20373 -0.18284 0.16226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 108 107 106 105 104 RFO step: Lambda=-2.21240973D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.51692 0.17716 0.18048 0.02853 0.09690 Iteration 1 RMS(Cart)= 0.00004358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 -0.00001 -0.00001 3.27640 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54005 R5 2.65275 0.00000 0.00000 -0.00001 -0.00001 2.65274 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 -0.00001 -0.00001 2.55534 R8 2.54098 0.00000 0.00000 -0.00001 -0.00001 2.54097 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00001 0.00001 2.46169 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00001 0.00001 2.93586 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00001 2.95545 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88413 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 -0.00001 -0.00001 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00001 0.00001 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71296 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86213 0.00000 0.00000 -0.00001 -0.00001 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00001 0.00001 2.12261 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 -0.00001 -0.00001 2.14430 A14 2.20985 0.00000 0.00000 0.00001 0.00001 2.20986 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 -0.00001 -0.00001 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89752 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92938 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00001 0.00001 1.90786 A26 1.92736 0.00000 0.00000 -0.00001 -0.00001 1.92736 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 -0.00001 -0.00001 1.92674 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00001 0.00001 1.91499 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90258 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 0.00000 0.00001 0.00001 1.92223 A34 1.92597 0.00000 0.00000 -0.00001 -0.00001 1.92596 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00001 0.00001 1.89625 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.139902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992441 7.926194 6.674448 2 9 0 -2.012787 10.810236 2.836204 3 9 0 2.405676 9.478017 -0.005467 4 8 0 1.073150 8.394346 4.464445 5 7 0 1.118393 11.165228 5.087060 6 7 0 2.145399 10.902051 5.926413 7 7 0 2.710370 12.537619 4.470257 8 7 0 -0.510274 7.358289 6.485318 9 7 0 3.788303 4.284516 11.982146 10 6 0 3.071112 11.749543 5.517598 11 6 0 1.475762 12.135533 4.227519 12 6 0 -0.105433 10.395147 5.143064 13 6 0 -0.065138 9.168731 4.190215 14 6 0 -1.364598 8.317199 4.369825 15 6 0 -1.370819 7.101518 3.431832 16 6 0 -1.497899 7.857776 5.798258 17 6 0 -2.208690 7.235996 8.038957 18 6 0 -0.890103 7.008162 7.764553 19 6 0 2.997605 4.747236 11.271063 20 6 0 0.110569 6.431324 8.681487 21 6 0 -0.107797 6.401580 10.064137 22 6 0 0.833115 5.847201 10.916916 23 6 0 2.017943 5.319336 10.391283 24 6 0 2.251961 5.351874 9.012388 25 6 0 1.301711 5.905060 8.168324 26 6 0 0.059006 9.653608 2.748403 27 6 0 1.184431 9.329510 1.992934 28 6 0 1.307929 9.805400 0.697727 29 6 0 0.345578 10.605311 0.104157 30 6 0 -0.782846 10.935001 0.846556 31 6 0 -0.904584 10.458196 2.140380 32 1 0 4.038773 11.805581 5.995627 33 1 0 0.813975 12.512947 3.461305 34 1 0 0.913064 7.954397 5.318306 35 1 0 -2.220336 8.953404 4.133356 36 1 0 -2.757032 7.022268 8.944217 37 1 0 -1.011018 6.829454 10.485057 38 1 0 0.658671 5.829559 11.986528 39 1 0 3.171167 4.943537 8.608232 40 1 0 1.476970 5.926901 7.099245 41 1 0 1.959530 8.711280 2.425303 42 1 0 0.477174 10.960301 -0.910686 43 1 0 -1.567679 11.557572 0.433971 44 1 0 -0.945201 11.045648 4.896519 45 1 0 -0.213767 10.059734 6.174897 46 1 0 -0.489665 6.482507 3.612899 47 1 0 -2.265698 6.497579 3.598637 48 1 0 -1.362893 7.423600 2.388146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899953 0.000000 3 F 8.727491 5.419660 0.000000 4 O 4.651055 4.243901 4.788537 0.000000 5 N 5.469013 3.872552 5.517030 2.840331 0.000000 6 N 5.984370 5.181538 6.105966 3.094455 1.352227 7 N 7.658052 5.287929 5.430111 4.455023 2.190501 8 N 2.553320 5.243045 7.424709 2.768497 4.370408 9 N 9.349437 12.644601 13.137237 8.987692 10.100240 10 C 7.261059 5.823933 6.008901 4.044543 2.083242 11 C 6.608392 3.982730 5.083827 3.770240 1.344625 12 C 4.095813 3.021903 5.801222 2.419254 1.447035 13 C 4.035395 2.884652 4.878968 1.403771 2.488188 14 C 2.848517 2.997895 5.891150 2.440803 3.845899 15 C 3.718105 3.810706 5.632468 2.951386 5.044769 16 C 1.733795 4.213774 7.179576 2.945719 4.276684 17 C 1.718291 6.315236 9.541058 4.988926 5.934815 18 C 2.539869 6.324935 8.794064 4.082472 5.337061 19 C 8.192392 11.533032 12.242990 7.958327 9.108454 20 C 3.986416 7.605974 9.487520 4.750101 6.028720 21 C 4.704850 8.678033 10.824923 6.059893 6.997656 22 C 6.079114 9.900949 11.616981 6.941178 7.896203 23 C 6.761251 10.172315 11.204347 6.743570 7.944711 24 C 6.292602 9.280466 9.918186 5.597323 7.105510 25 C 4.975580 7.967318 8.988639 4.468501 6.098947 26 C 5.263945 2.374410 3.622360 2.357760 2.979364 27 C 6.429007 3.622962 2.346722 2.644860 3.598311 28 C 7.599066 4.075529 1.344139 4.029189 4.599054 29 C 7.841477 3.614964 2.350917 4.942655 5.073467 30 C 6.920950 2.342438 3.607689 4.794660 4.652912 31 C 5.597138 1.355071 4.064878 3.684044 3.643522 32 H 8.059058 6.898844 6.640609 4.772417 3.124767 33 H 6.771366 3.358654 4.874712 4.246920 2.133564 34 H 4.134355 4.783017 5.735143 0.973787 3.225690 35 H 2.847535 2.274534 6.229371 3.356966 4.116895 36 H 2.454455 7.225678 10.619845 6.051549 6.860080 37 H 4.432789 8.680732 11.346356 6.560519 7.243735 38 H 6.778251 10.755104 12.655877 7.958119 8.734035 39 H 7.115183 9.726656 9.764390 5.786253 7.437874 40 H 4.914597 7.361989 7.996866 3.632290 5.622948 41 H 6.572185 4.511514 2.587581 2.245934 3.716763 42 H 8.875714 4.501290 2.595324 5.985929 6.035405 43 H 7.359376 2.554869 4.506129 5.764087 5.387035 44 H 4.133185 2.332394 6.141280 3.360034 2.075818 45 H 3.538725 3.866082 6.737713 2.712069 2.044543 46 H 4.209656 4.653214 5.518030 2.612020 5.165934 47 H 3.468387 4.386830 6.610168 3.936402 5.954362 48 H 4.613070 3.477415 4.914481 3.344798 5.238387 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463544 6.423276 0.000000 9 N 9.119365 11.211786 7.625022 0.000000 10 C 1.319968 1.359456 5.748558 9.901080 0.000000 11 C 2.203664 1.320929 5.644826 11.274776 2.087686 12 C 2.436562 3.601611 3.344855 9.963637 3.473486 13 C 3.302311 4.373932 2.956915 9.970896 4.273009 14 C 4.628662 5.867486 2.474811 10.038046 5.724849 15 C 5.747241 6.876455 3.182805 10.375930 6.759091 16 C 4.749490 6.432266 1.302668 8.885528 6.008368 17 C 6.071317 8.064736 2.305074 7.760407 7.389564 18 C 5.268340 7.375004 1.379602 6.862495 6.574247 19 C 8.195931 10.345217 6.482758 1.159722 9.063115 20 C 5.631906 7.860042 2.463304 5.387844 6.859917 21 C 6.515512 8.768383 3.726288 4.831182 7.705660 22 C 7.223484 9.478670 4.871052 3.508538 8.306558 23 C 7.149687 9.361710 5.079938 2.595356 8.136924 24 C 6.351305 8.513286 4.247555 3.509852 7.335853 25 C 5.541470 7.723396 2.868392 4.832654 6.656959 26 C 4.001424 4.279256 4.422342 11.313569 4.597191 27 C 4.343801 4.331003 5.190304 11.489843 4.673263 28 C 5.407694 4.864549 6.541439 12.805098 5.488138 29 C 6.101318 5.328122 7.210746 13.888536 6.167912 30 C 5.863502 5.282249 6.683023 13.752299 6.110246 31 C 4.881951 4.777051 5.351952 12.529879 5.373949 32 H 2.099053 2.151113 6.380598 9.616006 1.080750 33 H 3.231784 2.148233 6.121175 12.213044 3.147347 34 H 3.252247 4.995540 1.934723 8.132761 4.370358 35 H 5.106067 6.105077 3.316690 10.931870 6.142796 36 H 6.942168 8.962584 3.347688 7.717883 8.249613 37 H 6.879698 9.088988 4.065504 5.634845 8.096092 38 H 8.041488 10.281142 5.828101 3.490240 9.094677 39 H 6.614245 8.660557 4.887821 3.492630 7.475543 40 H 5.155042 7.220419 2.524860 5.646452 6.240678 41 H 4.134223 4.403007 4.941077 10.689898 4.475371 42 H 7.037918 6.035697 8.285555 14.891435 6.976694 43 H 6.662100 5.962700 7.441162 14.660977 6.884656 44 H 3.260845 3.971256 4.038572 10.877734 4.124557 45 H 2.517322 4.194793 2.735340 9.115584 3.752056 46 H 5.641656 6.902150 3.003033 9.652796 6.636918 47 H 6.653999 7.874202 3.486440 10.575056 7.729624 48 H 6.076765 6.861475 4.185457 11.332852 6.940292 11 12 13 14 15 11 C 0.000000 12 C 2.523360 0.000000 13 C 3.343304 1.553590 0.000000 14 C 4.761047 2.549758 1.563957 0.000000 15 C 5.837589 3.921417 2.559945 1.535497 0.000000 16 C 5.441423 2.967574 2.521351 1.506406 2.487578 17 C 7.218567 4.773900 4.810727 3.917144 4.684625 18 C 6.663172 4.354260 4.257290 3.669183 4.360307 19 C 10.320583 8.892700 8.892042 8.910698 9.277893 20 C 7.364753 5.317799 5.262679 4.931843 5.495685 21 C 8.333786 6.337630 6.493220 6.137943 6.787681 22 C 9.203486 7.409592 7.555656 7.334524 7.902982 23 C 9.205786 7.603709 7.590146 7.529059 7.943163 24 C 8.337595 6.779645 6.571963 6.589845 6.879564 25 C 7.374214 5.594027 5.324019 5.230317 5.568509 26 C 3.217908 2.512235 1.526217 2.538040 3.004104 27 C 3.598890 3.566883 2.532847 3.629316 3.682890 28 C 4.232861 4.701746 3.806328 4.779273 4.686364 29 C 4.541036 5.063414 4.350669 5.133817 5.127963 30 C 4.239516 4.382957 3.849009 4.427724 4.661004 31 C 3.582688 3.107849 2.563047 3.125044 3.626639 32 H 3.131151 4.459892 5.201402 6.633888 7.613471 33 H 1.080502 2.856343 3.533826 4.814134 5.835902 34 H 4.357562 2.650530 1.924598 2.493790 3.082581 35 H 4.878109 2.751536 2.166674 1.092228 2.154831 36 H 8.143050 5.732020 5.869764 4.953866 5.684563 37 H 8.572942 6.486227 6.781736 6.303528 7.067635 38 H 10.031708 8.262049 8.512136 8.264148 8.883667 39 H 8.590102 7.243173 6.916994 7.065328 7.216761 40 H 6.840609 5.127950 4.620608 4.608446 4.789525 41 H 3.899682 3.806010 2.724602 3.871213 3.833492 42 H 5.364652 6.107923 5.433509 6.185621 6.096126 43 H 4.897711 5.066058 4.698250 5.102176 5.374229 44 H 2.737968 1.090479 2.190022 2.810291 4.228785 45 H 3.309944 1.090375 2.180582 2.760276 4.196930 46 H 6.016424 4.218743 2.780165 2.168996 1.091968 47 H 6.795627 4.716253 3.511052 2.172034 1.092417 48 H 5.800307 4.242744 2.824376 2.173839 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431577 0.000000 18 C 2.226562 1.365971 0.000000 19 C 7.735412 6.614071 5.702777 0.000000 20 C 3.596519 2.537579 1.474739 4.228123 0.000000 21 C 4.717056 3.035022 2.503604 3.719818 1.400103 22 C 5.972998 4.411800 3.775540 2.453642 2.420830 23 C 6.316701 5.203023 4.267151 1.435635 2.792489 24 C 5.538198 4.939119 3.764698 2.454217 2.420799 25 C 4.155494 3.756467 2.486748 3.720698 1.399682 26 C 3.866598 6.243176 5.749866 10.263702 6.751834 27 C 4.882764 7.242269 6.557739 10.505641 7.368134 28 C 6.138512 8.535930 7.911758 11.842105 8.749771 29 C 6.585601 8.990974 8.552664 12.886041 9.541907 30 C 5.873667 8.212569 7.955517 12.698448 9.081158 31 C 4.527060 6.846639 6.598050 11.454758 7.748052 32 H 6.802857 8.005442 7.101982 8.873245 7.178250 33 H 5.698835 7.611675 7.191973 11.227947 8.045571 34 H 2.460169 4.202784 3.182907 7.075769 3.778192 35 H 2.119956 4.266538 4.328866 9.791099 5.699080 36 H 3.490064 1.079748 2.208445 6.611038 2.939622 37 H 4.822923 2.753743 2.729047 4.585029 2.160863 38 H 6.859967 5.077710 4.648965 2.674682 3.403796 39 H 6.179719 5.875568 4.633399 2.675691 3.403841 40 H 3.777657 4.022547 2.686038 4.594344 2.150578 41 H 4.905009 7.145882 6.287179 9.748780 6.910622 42 H 7.650915 10.058848 9.630609 13.905026 10.613945 43 H 6.516819 8.770560 8.654113 13.589151 9.854768 44 H 3.358741 5.097525 4.952772 9.790327 6.060744 45 H 2.576717 3.927841 3.506641 8.031591 4.421940 46 H 2.771948 4.807575 4.203914 8.591838 5.104262 47 H 2.697774 4.501661 4.416765 9.467427 5.611275 48 H 3.440291 5.716838 5.413121 10.251004 6.539255 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407706 1.399553 0.000000 24 C 2.788641 2.426046 1.398991 0.000000 25 C 2.413991 2.788851 2.407822 1.386158 0.000000 26 C 8.007714 9.045031 9.002054 7.908950 6.706077 27 C 8.682566 9.585789 9.343902 8.138424 7.062298 28 C 10.065779 10.969258 10.704855 9.479382 8.427486 29 C 10.820264 11.823412 11.686030 10.516153 9.382821 30 C 10.294241 11.397771 11.422869 10.347086 9.124361 31 C 8.937389 10.065210 10.150194 9.124845 7.869872 32 H 7.934107 8.366458 8.091781 7.344650 6.857715 33 H 9.044106 10.000933 10.060923 9.174055 8.127612 34 H 5.096696 5.982567 5.822319 4.712963 3.531775 35 H 6.793290 8.061560 8.386365 7.535080 6.162645 36 H 2.942435 4.261629 5.272036 5.280613 4.280603 37 H 1.084462 2.133577 3.385831 3.872858 3.401539 38 H 2.147153 1.083887 2.157024 3.407677 3.872710 39 H 3.872615 3.407802 2.156483 1.083983 2.147768 40 H 3.395201 3.872404 3.391062 2.142751 1.083569 41 H 8.243807 9.032124 8.658264 7.400056 6.425721 42 H 11.898356 12.890410 12.725131 11.535672 10.424191 43 H 11.020690 12.176382 12.284964 11.255647 10.000225 44 H 6.998063 8.150548 8.471322 7.718892 6.494533 45 H 5.340367 6.428697 6.725312 6.024544 4.850953 46 H 6.463037 7.449968 7.320352 6.160302 4.928932 47 H 6.816777 7.973886 8.116519 7.143570 5.827481 48 H 7.844784 8.946922 8.939138 7.825587 6.543435 26 27 28 29 30 26 C 0.000000 27 C 1.393684 0.000000 28 C 2.405852 1.385382 0.000000 29 C 2.824871 2.428748 1.385028 0.000000 30 C 2.442888 2.786030 2.381069 1.390394 0.000000 31 C 1.394832 2.379002 2.720773 2.393899 1.384248 32 H 5.569021 5.504521 6.286968 7.056186 7.107662 33 H 3.042043 3.525283 3.900277 3.889591 3.446253 34 H 3.197051 3.608694 4.993183 5.876796 5.635304 35 H 2.757495 4.039220 4.997810 5.054419 4.098311 36 H 7.296721 8.317381 9.605953 10.030506 9.207551 37 H 8.305216 9.120659 10.489309 11.129265 10.478944 38 H 10.016282 10.601792 11.986070 12.810018 12.338658 39 H 8.136825 8.182057 9.470241 10.599949 10.572392 40 H 5.901593 6.143105 7.486706 8.491103 8.323698 41 H 2.145779 1.081633 2.146206 3.402927 3.867558 42 H 3.907844 3.404512 2.147311 1.083163 2.162450 43 H 3.409952 3.868945 3.377691 2.162436 1.083413 44 H 2.749656 3.988893 4.923887 4.982644 4.054726 45 H 3.461243 4.469563 5.690310 6.120817 5.429655 46 H 3.332308 3.678629 4.771917 5.477811 5.250078 47 H 4.010944 4.743575 5.668137 5.991963 5.428030 48 H 2.669179 3.205861 3.957749 4.273027 3.878516 31 32 33 34 35 31 C 0.000000 32 H 6.412110 0.000000 33 H 2.986685 4.162028 0.000000 34 H 4.435320 5.006041 4.923276 0.000000 35 H 2.822686 7.125968 4.725361 3.495757 0.000000 36 H 7.844065 8.818007 8.541778 5.242681 5.211690 37 H 9.100150 8.391496 9.217688 5.626980 6.805712 38 H 10.991573 9.112016 10.833800 7.003202 8.928572 39 H 9.426362 7.393652 9.452151 4.998792 8.072909 40 H 7.127045 6.506895 7.553156 2.756896 5.623726 41 H 3.366904 5.161896 4.103446 3.168190 4.521875 42 H 3.386793 7.816435 4.651715 6.930065 6.061894 43 H 2.135452 7.901002 3.968598 6.556957 4.570897 44 H 2.818343 5.159993 2.703239 3.631376 2.566296 45 H 4.112581 4.600459 3.799748 2.536916 3.068904 46 H 4.259879 7.383716 6.171601 2.653774 3.061280 47 H 4.434595 8.582937 6.759283 3.896679 2.513774 48 H 3.078994 7.835412 5.638428 3.748008 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336650 0.000000 38 H 4.727075 2.458061 0.000000 39 H 6.291069 4.956795 4.302389 0.000000 40 H 4.746633 4.297489 4.956271 2.472721 0.000000 41 H 8.221616 8.793467 10.070431 7.341156 5.461810 42 H 11.094472 12.212353 13.881484 11.578811 9.512818 43 H 9.716369 11.121569 13.085425 11.533458 9.241224 44 H 5.987836 7.000884 8.946967 8.243607 6.076223 45 H 4.833584 5.444979 7.240897 6.599573 4.559970 46 H 5.818526 6.900633 8.477185 6.381494 4.041158 47 H 5.393694 7.007649 8.908137 7.554508 5.156307 48 H 6.714668 8.126303 9.937637 8.086896 5.700824 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950553 2.519178 0.000000 44 H 4.471426 5.979471 4.534742 0.000000 45 H 4.538833 7.175925 6.085624 1.772363 0.000000 46 H 3.518007 6.438031 6.084734 4.762085 4.408685 47 H 4.912203 6.911818 6.008816 4.910514 4.851442 48 H 3.563424 5.174591 4.577167 4.425566 4.754911 46 47 48 46 H 0.000000 47 H 1.776155 0.000000 48 H 1.774319 1.771401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321089 0.0729818 0.0655299 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5288053470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4863512209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000046 -0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3001 2530. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2800 2681. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000000074 0.000002226 0.000002868 2 9 0.000000515 0.000002223 0.000001817 3 9 -0.000000491 -0.000000497 -0.000001146 4 8 0.000002286 -0.000000176 -0.000001236 5 7 -0.000001463 -0.000002128 0.000001378 6 7 0.000005336 -0.000001457 0.000003262 7 7 0.000000173 -0.000002689 0.000002273 8 7 -0.000002411 0.000001048 -0.000001093 9 7 -0.000000816 -0.000001649 -0.000001827 10 6 0.000001076 -0.000000304 -0.000003427 11 6 0.000003148 0.000002036 -0.000001603 12 6 0.000001043 -0.000001133 -0.000002143 13 6 -0.000002660 0.000001480 0.000001708 14 6 0.000003130 0.000003744 -0.000000343 15 6 -0.000004648 0.000001053 0.000000972 16 6 0.000000368 -0.000003505 0.000001657 17 6 0.000000385 0.000000196 0.000000686 18 6 -0.000000980 0.000000651 0.000000945 19 6 -0.000000391 -0.000003606 -0.000001995 20 6 -0.000001002 -0.000000120 -0.000001028 21 6 0.000000971 -0.000001173 -0.000000555 22 6 0.000000257 -0.000001342 -0.000001857 23 6 -0.000000321 -0.000002083 -0.000000407 24 6 -0.000002489 -0.000000892 -0.000001151 25 6 0.000000799 -0.000000695 -0.000000993 26 6 -0.000000124 0.000001017 -0.000002462 27 6 -0.000000289 -0.000000168 -0.000000151 28 6 -0.000002960 0.000001454 0.000001189 29 6 0.000000204 0.000001253 -0.000000711 30 6 0.000000299 0.000000628 0.000001383 31 6 -0.000000009 0.000001379 -0.000000158 32 1 0.000001315 -0.000002590 -0.000000654 33 1 0.000002231 0.000000790 0.000000157 34 1 0.000000495 -0.000001541 0.000002300 35 1 0.000000146 0.000001437 0.000001122 36 1 0.000000518 0.000000813 0.000001271 37 1 0.000000763 0.000000133 0.000000438 38 1 0.000001107 -0.000001319 -0.000000512 39 1 -0.000000668 -0.000002063 -0.000001216 40 1 -0.000000652 -0.000000909 -0.000001149 41 1 -0.000001381 0.000000604 -0.000000275 42 1 -0.000000322 0.000000964 0.000000709 43 1 -0.000000510 0.000002004 0.000001468 44 1 -0.000000058 0.000001061 0.000000580 45 1 0.000001213 0.000000463 -0.000000562 46 1 -0.000000615 0.000001111 0.000000097 47 1 -0.000001256 0.000001234 0.000000124 48 1 -0.000001188 0.000001038 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005336 RMS 0.000001564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003833 RMS 0.000000862 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= 6.04D-10 DEPred=-1.14D-11 R=-5.30D+01 Trust test=-5.30D+01 RLast= 2.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00000 0.00079 0.00114 0.00335 Eigenvalues --- 0.00510 0.00674 0.00784 0.00950 0.00972 Eigenvalues --- 0.01527 0.01694 0.01749 0.01849 0.01854 Eigenvalues --- 0.01926 0.01995 0.02068 0.02092 0.02140 Eigenvalues --- 0.02157 0.02169 0.02205 0.02220 0.02225 Eigenvalues --- 0.02280 0.02325 0.02382 0.02414 0.02715 Eigenvalues --- 0.02815 0.02954 0.03312 0.03835 0.04160 Eigenvalues --- 0.04658 0.04866 0.05129 0.05242 0.05481 Eigenvalues --- 0.05560 0.05890 0.06285 0.06536 0.06917 Eigenvalues --- 0.07078 0.07426 0.08628 0.09155 0.11010 Eigenvalues --- 0.11102 0.12499 0.13345 0.13775 0.14361 Eigenvalues --- 0.14769 0.15155 0.15274 0.15348 0.15642 Eigenvalues --- 0.15804 0.15951 0.16009 0.16104 0.16208 Eigenvalues --- 0.16355 0.17210 0.17874 0.18613 0.18938 Eigenvalues --- 0.20059 0.20775 0.21764 0.21995 0.22429 Eigenvalues --- 0.22854 0.23042 0.23486 0.23606 0.24544 Eigenvalues --- 0.24617 0.24957 0.25271 0.25746 0.26115 Eigenvalues --- 0.27084 0.27850 0.28961 0.29274 0.30085 Eigenvalues --- 0.30530 0.31631 0.32895 0.33217 0.33717 Eigenvalues --- 0.34039 0.34381 0.34588 0.34676 0.35094 Eigenvalues --- 0.35226 0.35479 0.35501 0.35554 0.35590 Eigenvalues --- 0.35663 0.35768 0.35898 0.36152 0.36332 Eigenvalues --- 0.36924 0.38894 0.39301 0.40404 0.40726 Eigenvalues --- 0.41930 0.42739 0.43745 0.44185 0.44450 Eigenvalues --- 0.45319 0.45452 0.46685 0.47113 0.47503 Eigenvalues --- 0.48153 0.49003 0.49138 0.49680 0.51504 Eigenvalues --- 0.51963 0.52277 0.55560 0.56018 0.59825 Eigenvalues --- 0.64147 0.66404 1.24339 Eigenvalue 1 is 3.57D-12 Eigenvector: D19 D18 D17 D76 D16 1 0.37160 0.37014 0.30135 -0.27943 0.27031 D75 D15 D74 D73 D14 1 -0.26959 0.26885 -0.23289 -0.22304 0.20006 Eigenvalue 2 is 4.92D-07 Eigenvector: D66 D68 D64 D65 D6 1 -0.28865 -0.27270 -0.25725 -0.24901 0.24784 D7 D5 D67 D63 D73 1 0.23917 0.23587 -0.23306 -0.21761 0.16219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 109 108 107 106 105 RFO step: Lambda=-3.65038751D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00477 0.33494 0.23823 0.33081 0.09124 Iteration 1 RMS(Cart)= 0.00005823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27640 0.00000 0.00001 0.00000 0.00001 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54005 0.00000 0.00000 0.00000 0.00001 2.54006 R5 2.65274 0.00000 0.00001 0.00000 0.00001 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55534 0.00000 0.00001 0.00000 0.00001 2.55535 R8 2.54097 0.00000 0.00001 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56900 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46169 0.00000 -0.00001 0.00000 -0.00001 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93586 0.00000 -0.00001 0.00000 -0.00001 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00001 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 -0.00001 2.95544 R22 2.88413 0.00000 0.00001 -0.00001 0.00000 2.88413 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00001 0.00000 0.00001 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 -0.00001 0.00000 0.00000 2.78685 R32 2.71296 0.00000 0.00000 -0.00001 -0.00001 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 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0.00086 D123 -0.00868 0.00000 -0.00001 0.00001 0.00000 -0.00868 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-5.901003D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992444 7.926174 6.674436 2 9 0 -2.012816 10.810204 2.836228 3 9 0 2.405650 9.478117 -0.005499 4 8 0 1.073159 8.394323 4.464411 5 7 0 1.118397 11.165173 5.087071 6 7 0 2.145398 10.901948 5.926428 7 7 0 2.710428 12.537522 4.470307 8 7 0 -0.510283 7.358239 6.485290 9 7 0 3.788308 4.284639 11.982199 10 6 0 3.071142 11.749414 5.517627 11 6 0 1.475809 12.135481 4.227549 12 6 0 -0.105442 10.395110 5.143037 13 6 0 -0.065145 9.168699 4.190189 14 6 0 -1.364598 8.317166 4.369803 15 6 0 -1.370833 7.101485 3.431809 16 6 0 -1.497907 7.857721 5.798231 17 6 0 -2.208690 7.235986 8.038945 18 6 0 -0.890107 7.008139 7.764535 19 6 0 2.997599 4.747313 11.271096 20 6 0 0.110569 6.431326 8.681476 21 6 0 -0.107800 6.401610 10.064126 22 6 0 0.833111 5.847255 10.916919 23 6 0 2.017940 5.319387 10.391306 24 6 0 2.251968 5.351910 9.012416 25 6 0 1.301724 5.905072 8.168331 26 6 0 0.058987 9.653595 2.748382 27 6 0 1.184415 9.329534 1.992903 28 6 0 1.307905 9.805476 0.697715 29 6 0 0.345557 10.605407 0.104174 30 6 0 -0.782873 10.935057 0.846585 31 6 0 -0.904609 10.458199 2.140390 32 1 0 4.038803 11.805405 5.995659 33 1 0 0.814051 12.512938 3.461331 34 1 0 0.913108 7.954412 5.318298 35 1 0 -2.220334 8.953378 4.133345 36 1 0 -2.757021 7.022287 8.944220 37 1 0 -1.011020 6.829497 10.485036 38 1 0 0.658665 5.829638 11.986530 39 1 0 3.171186 4.943586 8.608278 40 1 0 1.476997 5.926901 7.099253 41 1 0 1.959523 8.711305 2.425255 42 1 0 0.477154 10.960441 -0.910652 43 1 0 -1.567714 11.557638 0.434029 44 1 0 -0.945197 11.045628 4.896482 45 1 0 -0.213799 10.059686 6.174863 46 1 0 -0.489668 6.482486 3.612872 47 1 0 -2.265703 6.497536 3.598624 48 1 0 -1.362913 7.423562 2.388120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899912 0.000000 3 F 8.727512 5.419660 0.000000 4 O 4.651075 4.243902 4.788552 0.000000 5 N 5.468990 3.872569 5.517015 2.840310 0.000000 6 N 5.984326 5.181553 6.105963 3.094410 1.352234 7 N 7.658032 5.287994 5.430072 4.454973 2.190503 8 N 2.553321 5.243026 7.424748 2.768522 4.370396 9 N 9.349424 12.644558 13.137308 8.987697 10.100147 10 C 7.261022 5.823971 6.008876 4.044482 2.083249 11 C 6.608388 3.982792 5.083786 3.770211 1.344626 12 C 4.095803 3.021878 5.801196 2.419252 1.447035 13 C 4.035396 2.884644 4.878972 1.403777 2.488187 14 C 2.848524 2.997879 5.891167 2.440812 3.845891 15 C 3.718112 3.810703 5.632521 2.951405 5.044771 16 C 1.733799 4.213758 7.179605 2.945742 4.276685 17 C 1.718289 6.315194 9.541089 4.988945 5.934777 18 C 2.539867 6.324902 8.794102 4.082492 5.337024 19 C 8.192378 11.532993 12.243060 7.958337 9.108375 20 C 3.986411 7.605936 9.487564 4.750113 6.028662 21 C 4.704834 8.677978 10.824956 6.059899 6.997582 22 C 6.079099 9.900896 11.617024 6.941185 7.896123 23 C 6.761244 10.172280 11.204415 6.743585 7.944639 24 C 6.292602 9.280445 9.918265 5.597341 7.105444 25 C 4.975586 7.967297 8.988704 4.468517 6.098888 26 C 5.263944 2.374411 3.622359 2.357767 2.979377 27 C 6.429022 3.622964 2.346721 2.644872 3.598306 28 C 7.599077 4.075525 1.344142 4.029201 4.599037 29 C 7.841484 3.614967 2.350914 4.942667 5.073449 30 C 6.920941 2.342441 3.607686 4.794668 4.652903 31 C 5.597122 1.355072 4.064876 3.684050 3.643528 32 H 8.059007 6.898879 6.640584 4.772342 3.124772 33 H 6.771399 3.358755 4.874653 4.246916 2.133572 34 H 4.134397 4.783017 5.735170 0.973787 3.225615 35 H 2.847533 2.274506 6.229375 3.356969 4.116887 36 H 2.454457 7.225630 10.619875 6.051567 6.860027 37 H 4.432767 8.680662 11.346372 6.560520 7.243654 38 H 6.778230 10.755040 12.655912 7.958122 8.733946 39 H 7.115189 9.726647 9.764485 5.786272 7.437808 40 H 4.914617 7.361985 7.996939 3.632307 5.622896 41 H 6.572210 4.511514 2.587585 2.245946 3.716750 42 H 8.875722 4.501293 2.595320 5.985940 6.035379 43 H 7.359352 2.554864 4.506131 5.764091 5.387024 44 H 4.133198 2.332356 6.141228 3.360039 2.075821 45 H 3.538688 3.866034 6.737701 2.712073 2.044538 46 H 4.209667 4.653203 5.518086 2.612024 5.165916 47 H 3.468397 4.386833 6.610227 3.936418 5.954363 48 H 4.613079 3.477431 4.914537 3.344818 5.238405 6 7 8 9 10 6 N 0.000000 7 N 2.261559 0.000000 8 N 4.463501 6.423248 0.000000 9 N 9.119228 11.211620 7.625019 0.000000 10 C 1.319969 1.359451 5.748512 9.900904 0.000000 11 C 2.203665 1.320929 5.644820 11.274661 2.087687 12 C 2.436568 3.601614 3.344865 9.963598 3.473491 13 C 3.302298 4.373927 2.956924 9.970886 4.272994 14 C 4.628633 5.867482 2.474809 10.038042 5.724824 15 C 5.747219 6.876458 3.182800 10.375959 6.759069 16 C 4.749466 6.432263 1.302663 8.885519 6.008346 17 C 6.071251 8.064688 2.305076 7.760392 7.389500 18 C 5.268271 7.374949 1.379603 6.862486 6.574175 19 C 8.195808 10.345074 6.482756 1.159722 9.062960 20 C 5.631810 7.859951 2.463302 5.387839 6.859810 21 C 6.515404 8.768274 3.726285 4.831173 7.705539 22 C 7.223367 9.478544 4.871049 3.508530 8.306420 23 C 7.149572 9.361583 5.079940 2.595351 8.136782 24 C 6.351189 8.513164 4.247559 3.509846 7.335711 25 C 5.541362 7.723291 2.868395 4.832649 6.656832 26 C 4.001433 4.279276 4.422353 11.313572 4.597200 27 C 4.343799 4.330985 5.190332 11.489877 4.673247 28 C 5.407688 4.864524 6.541468 12.805141 5.488119 29 C 6.101312 5.328115 7.210770 13.888561 6.167904 30 C 5.863503 5.282273 6.683033 13.752297 6.110257 31 C 4.881960 4.777090 5.351953 12.529865 5.373971 32 H 2.099050 2.151110 6.380534 9.615786 1.080749 33 H 3.231791 2.148228 6.121202 12.212957 3.147345 34 H 3.252127 4.995432 1.934770 8.132748 4.370226 35 H 5.106044 6.105084 3.316683 10.931854 6.142782 36 H 6.942086 8.962517 3.347691 7.717861 8.249530 37 H 6.879589 9.088877 4.065498 5.634834 8.095973 38 H 8.041365 10.281004 5.828096 3.490231 9.094531 39 H 6.614125 8.660425 4.887826 3.492620 7.475388 40 H 5.154937 7.220319 2.524868 5.646445 6.240552 41 H 4.134209 4.402958 4.941114 10.689949 4.475329 42 H 7.037906 6.035679 8.285581 14.891464 6.976677 43 H 6.662099 5.962735 7.441160 14.660959 6.884673 44 H 3.260860 3.971268 4.038601 10.877703 4.124574 45 H 2.517327 4.194793 2.735340 9.115547 3.752063 46 H 5.641610 6.902121 3.003024 9.652837 6.636866 47 H 6.653971 7.874207 3.486424 10.575080 7.729599 48 H 6.076762 6.861501 4.185457 11.332884 6.940292 11 12 13 14 15 11 C 0.000000 12 C 2.523363 0.000000 13 C 3.343311 1.553585 0.000000 14 C 4.761058 2.549748 1.563952 0.000000 15 C 5.837609 3.921413 2.559948 1.535497 0.000000 16 C 5.441439 2.967589 2.521363 1.506409 2.487568 17 C 7.218540 4.773888 4.810726 3.917148 4.684634 18 C 6.663142 4.354253 4.257291 3.669182 4.360312 19 C 10.320486 8.892671 8.892036 8.910694 9.277918 20 C 7.364694 5.317781 5.262674 4.931839 5.495696 21 C 8.333710 6.337599 6.493206 6.137932 6.787688 22 C 9.203397 7.409560 7.555643 7.334515 7.902996 23 C 9.205702 7.603686 7.590145 7.529060 7.943190 24 C 8.337518 6.779627 6.571968 6.589851 6.879598 25 C 7.374149 5.594012 5.324022 5.230323 5.568537 26 C 3.217930 2.512220 1.526218 2.538039 3.004117 27 C 3.598874 3.566865 2.532852 3.629327 3.682926 28 C 4.232829 4.701713 3.806328 4.779286 4.686414 29 C 4.541015 5.063375 4.350670 5.133836 5.128023 30 C 4.239526 4.382916 3.849006 4.427734 4.661046 31 C 3.582722 3.107818 2.563043 3.125043 3.626659 32 H 3.131151 4.459895 5.201378 6.633850 7.613432 33 H 1.080503 2.856361 3.533858 4.814181 5.835959 34 H 4.357488 2.650503 1.924604 2.493828 3.082647 35 H 4.878127 2.751515 2.166664 1.092229 2.154835 36 H 8.143008 5.731998 5.869761 4.953872 5.684582 37 H 8.572860 6.486187 6.781714 6.303511 7.067635 38 H 10.031608 8.262009 8.512118 8.264134 8.883677 39 H 8.590020 7.243156 6.917003 7.065341 7.216807 40 H 6.840551 5.127941 4.620618 4.608462 4.789565 41 H 3.899644 3.805998 2.724607 3.871226 3.833528 42 H 5.364620 6.107878 5.433509 6.185642 6.096193 43 H 4.897726 5.066010 4.698242 5.102179 5.374267 44 H 2.737977 1.090482 2.190024 2.810301 4.228794 45 H 3.309944 1.090374 2.180570 2.760246 4.196907 46 H 6.016417 4.218727 2.780154 2.168985 1.091969 47 H 6.795651 4.716250 3.511056 2.172041 1.092416 48 H 5.800347 4.242746 2.824387 2.173845 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431577 0.000000 18 C 2.226557 1.365971 0.000000 19 C 7.735403 6.614056 5.702769 0.000000 20 C 3.596512 2.537575 1.474737 4.228118 0.000000 21 C 4.717045 3.035009 2.503598 3.719809 1.400103 22 C 5.972988 4.411787 3.775535 2.453635 2.420829 23 C 6.316697 5.203014 4.267148 1.435629 2.792489 24 C 5.538197 4.939115 3.764696 2.454209 2.420795 25 C 4.155496 3.756472 2.486751 3.720692 1.399683 26 C 3.866608 6.243176 5.749870 10.263708 6.751835 27 C 4.882787 7.242288 6.557763 10.505678 7.368159 28 C 6.138534 8.535947 7.911782 11.842149 8.749797 29 C 6.585623 8.990983 8.552680 12.886068 9.541922 30 C 5.873676 8.212559 7.955515 12.698448 9.081153 31 C 4.527062 6.846622 6.598040 11.454748 7.748038 32 H 6.802819 8.005360 7.101890 8.873049 7.178116 33 H 5.698886 7.611685 7.191977 11.227878 8.045545 34 H 2.460219 4.202818 3.182938 7.075761 3.778204 35 H 2.119956 4.266531 4.328856 9.791083 5.699066 36 H 3.490067 1.079749 2.208444 6.611015 2.939616 37 H 4.822908 2.753726 2.729041 4.585020 2.160864 38 H 6.859954 5.077693 4.648958 2.674676 3.403795 39 H 6.179723 5.875569 4.633399 2.675679 3.403837 40 H 3.777668 4.022563 2.686048 4.594337 2.150581 41 H 4.905038 7.145914 6.287215 9.748833 6.910661 42 H 7.650938 10.058858 9.630626 13.905057 10.613962 43 H 6.516819 8.770535 8.654097 13.589137 9.854749 44 H 3.358779 5.097535 4.952785 9.790308 6.060742 45 H 2.576711 3.927808 3.506621 8.031562 4.421914 46 H 2.771933 4.807591 4.203923 8.591872 5.104278 47 H 2.697756 4.501668 4.416763 9.467443 5.611278 48 H 3.440287 5.716848 5.413128 10.251031 6.539267 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407701 1.399548 0.000000 24 C 2.788632 2.426037 1.398987 0.000000 25 C 2.413989 2.788849 2.407823 1.386157 0.000000 26 C 8.007704 9.045026 9.002063 7.908968 6.706092 27 C 8.682580 9.585810 9.343941 8.138472 7.062338 28 C 10.065793 10.969279 10.704899 9.479439 8.427533 29 C 10.820263 11.823417 11.686059 10.516198 9.382859 30 C 10.294218 11.397753 11.422872 10.347105 9.124377 31 C 8.937360 10.065185 10.150187 9.124851 7.869876 32 H 7.933961 8.366290 8.091602 7.344467 6.857553 33 H 9.044061 10.000874 10.060869 9.174011 8.127581 34 H 5.096698 5.982564 5.822321 4.712968 3.531785 35 H 6.793268 8.061539 8.386354 7.535078 6.162644 36 H 2.942415 4.261607 5.272019 5.280605 4.280606 37 H 1.084463 2.133575 3.385826 3.872850 3.401539 38 H 2.147151 1.083886 2.157018 3.407667 3.872707 39 H 3.872606 3.407791 2.156477 1.083983 2.147766 40 H 3.395202 3.872403 3.391063 2.142752 1.083570 41 H 8.243838 9.032162 8.658319 7.400118 6.425774 42 H 11.898356 12.890416 12.725163 11.535721 10.424232 43 H 11.020650 12.176347 12.284952 11.255654 10.000230 44 H 6.998048 8.150529 8.471311 7.718886 6.494534 45 H 5.340330 6.428662 6.725288 6.024523 4.850933 46 H 6.463052 7.449992 7.320388 6.160345 4.928966 47 H 6.816778 7.973893 8.116537 7.143596 5.827502 48 H 7.844792 8.946937 8.939167 7.825624 6.543466 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405848 1.385382 0.000000 29 C 2.824873 2.428751 1.385025 0.000000 30 C 2.442889 2.786031 2.381064 1.390394 0.000000 31 C 1.394833 2.379004 2.720768 2.393901 1.384249 32 H 5.569024 5.504501 6.286950 7.056179 7.107674 33 H 3.042082 3.525268 3.900233 3.889559 3.446270 34 H 3.197063 3.608715 4.993205 5.876817 5.635318 35 H 2.757486 4.039221 4.997810 5.054425 4.098309 36 H 7.296718 8.317399 9.605968 10.030511 9.207537 37 H 8.305195 9.120661 10.489306 11.129245 10.478903 38 H 10.016269 10.601805 11.986082 12.810012 12.338627 39 H 8.136851 8.182114 9.470312 10.600009 10.572426 40 H 5.901616 6.143153 7.486764 8.491155 8.323731 41 H 2.145777 1.081632 2.146209 3.402929 3.867558 42 H 3.907844 3.404513 2.147308 1.083162 2.162451 43 H 3.409951 3.868946 3.377689 2.162441 1.083413 44 H 2.749632 3.988859 4.923829 4.982576 4.054657 45 H 3.461227 4.469554 5.690286 6.120781 5.429610 46 H 3.332311 3.678659 4.771967 5.477868 5.250114 47 H 4.010960 4.743613 5.668193 5.992033 5.428083 48 H 2.669201 3.205902 3.957810 4.273104 3.878579 31 32 33 34 35 31 C 0.000000 32 H 6.412128 0.000000 33 H 2.986743 4.162025 0.000000 34 H 4.435329 5.005890 4.923240 0.000000 35 H 2.822674 7.125944 4.725417 3.495784 0.000000 36 H 7.844044 8.817906 8.541772 5.242711 5.211686 37 H 9.100106 8.391357 9.217636 5.626979 6.805681 38 H 10.991537 9.111841 10.833728 7.003194 8.928544 39 H 9.426380 7.393449 9.452102 4.998796 8.072915 40 H 7.127063 6.506733 7.553135 2.756914 5.623738 41 H 3.366904 5.161846 4.103411 3.168212 4.521878 42 H 3.386795 7.816422 4.651665 6.930086 6.061902 43 H 2.135449 7.901022 3.968622 6.556965 4.570888 44 H 2.818291 5.160011 2.703259 3.631369 2.566293 45 H 4.112542 4.600465 3.799760 2.536888 3.068859 46 H 4.259891 7.383643 6.171629 2.653833 3.061275 47 H 4.434622 8.582893 6.759349 3.896743 2.513791 48 H 3.079032 7.835396 5.638502 3.748069 2.474131 36 37 38 39 40 36 H 0.000000 37 H 2.336622 0.000000 38 H 4.727047 2.458058 0.000000 39 H 6.291066 4.956787 4.302377 0.000000 40 H 4.746650 4.297491 4.956269 2.472720 0.000000 41 H 8.221647 8.793486 10.070463 7.341226 5.461867 42 H 11.094479 12.212333 13.881477 11.578877 9.512875 43 H 9.716337 11.121509 13.085374 11.533482 9.241248 44 H 5.987834 7.000859 8.946938 8.243601 6.076231 45 H 4.833540 5.444931 7.240855 6.599555 4.559956 46 H 5.818553 6.900643 8.477207 6.381548 4.041201 47 H 5.393715 7.007647 8.908142 7.554546 5.156339 48 H 6.714686 8.126303 9.937648 8.086946 5.700865 41 42 43 44 45 41 H 0.000000 42 H 4.287692 0.000000 43 H 4.950554 2.519186 0.000000 44 H 4.471401 5.979394 4.534663 0.000000 45 H 4.538835 7.175883 6.085566 1.772366 0.000000 46 H 3.518039 6.438097 6.084767 4.762082 4.408658 47 H 4.912240 6.911899 6.008866 4.910531 4.851415 48 H 3.563459 5.174675 4.577226 4.425577 4.754896 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771404 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321110 0.0729822 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5310834465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4886293368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000046 -0.000008 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3610 3360. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3061 1661. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000000098 0.000001725 0.000001010 2 9 0.000001080 0.000002365 0.000000648 3 9 -0.000001596 0.000000429 0.000000144 4 8 -0.000001256 0.000001072 -0.000001401 5 7 0.000004310 -0.000000898 0.000001470 6 7 0.000001961 -0.000002301 0.000000662 7 7 -0.000000219 -0.000001007 -0.000002040 8 7 0.000000629 -0.000000295 0.000001812 9 7 -0.000000903 -0.000003079 -0.000001892 10 6 -0.000001426 -0.000002629 0.000000330 11 6 0.000003088 0.000002215 -0.000001169 12 6 0.000000532 0.000001597 0.000001705 13 6 0.000001469 -0.000000657 0.000000659 14 6 -0.000001833 0.000000356 0.000000085 15 6 -0.000001056 0.000001824 -0.000000471 16 6 -0.000000575 0.000002964 -0.000000359 17 6 0.000000740 0.000000676 0.000001637 18 6 -0.000000548 0.000000536 0.000000408 19 6 0.000002512 -0.000002629 0.000000764 20 6 0.000000096 -0.000000338 -0.000000212 21 6 -0.000000637 0.000000034 -0.000000528 22 6 -0.000002243 -0.000000485 0.000001073 23 6 0.000000016 -0.000002567 -0.000002193 24 6 -0.000000055 -0.000001575 -0.000004164 25 6 -0.000000758 -0.000000260 -0.000001348 26 6 -0.000000262 0.000001912 -0.000001344 27 6 -0.000001805 0.000000533 0.000000768 28 6 0.000001579 -0.000001080 -0.000000927 29 6 -0.000002046 0.000001352 0.000000526 30 6 -0.000001309 0.000001441 0.000002361 31 6 0.000000554 0.000000706 -0.000000982 32 1 0.000001901 -0.000002141 -0.000000231 33 1 0.000001479 -0.000000160 0.000000957 34 1 -0.000000675 -0.000001736 0.000000255 35 1 0.000000191 0.000000618 0.000001062 36 1 0.000000496 0.000000522 0.000000285 37 1 0.000001091 -0.000000661 0.000000042 38 1 0.000000609 -0.000001509 -0.000000001 39 1 -0.000000649 -0.000002545 -0.000001657 40 1 -0.000000956 -0.000001066 -0.000000717 41 1 -0.000001010 -0.000000072 -0.000000630 42 1 -0.000000381 0.000001037 -0.000000133 43 1 0.000000274 0.000001868 0.000001086 44 1 0.000001647 -0.000000518 0.000001214 45 1 0.000000593 0.000000973 0.000000486 46 1 -0.000001275 0.000000464 -0.000000190 47 1 -0.000001586 0.000001665 0.000000367 48 1 -0.000001688 0.000001324 0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004310 RMS 0.000001379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003095 RMS 0.000000699 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= -3.23D-10 DEPred=-5.90D-10 R= 5.48D-01 Trust test= 5.48D-01 RLast= 2.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00000 0.00000 0.00093 0.00148 0.00400 Eigenvalues --- 0.00565 0.00693 0.00817 0.00972 0.01192 Eigenvalues --- 0.01527 0.01676 0.01734 0.01869 0.01966 Eigenvalues --- 0.01988 0.02039 0.02074 0.02114 0.02143 Eigenvalues --- 0.02175 0.02190 0.02222 0.02227 0.02246 Eigenvalues --- 0.02304 0.02378 0.02414 0.02446 0.02720 Eigenvalues --- 0.02756 0.03163 0.03531 0.03738 0.04303 Eigenvalues --- 0.04754 0.04886 0.05152 0.05326 0.05450 Eigenvalues --- 0.05585 0.05975 0.06441 0.06575 0.06844 Eigenvalues --- 0.07110 0.07976 0.08504 0.09377 0.10536 Eigenvalues --- 0.11588 0.13301 0.13441 0.13741 0.13926 Eigenvalues --- 0.14793 0.14925 0.15480 0.15628 0.15771 Eigenvalues --- 0.15828 0.15935 0.16005 0.16157 0.16187 Eigenvalues --- 0.16868 0.17051 0.17752 0.18701 0.19186 Eigenvalues --- 0.20032 0.20849 0.21830 0.22065 0.22226 Eigenvalues --- 0.22701 0.22954 0.23338 0.23638 0.24589 Eigenvalues --- 0.24734 0.25099 0.25193 0.26263 0.26506 Eigenvalues --- 0.27481 0.28412 0.28762 0.29785 0.30681 Eigenvalues --- 0.31124 0.31883 0.32758 0.33433 0.33654 Eigenvalues --- 0.34288 0.34603 0.34669 0.35082 0.35163 Eigenvalues --- 0.35347 0.35478 0.35521 0.35552 0.35600 Eigenvalues --- 0.35696 0.35770 0.35889 0.36052 0.36287 Eigenvalues --- 0.37076 0.37217 0.39141 0.40596 0.41323 Eigenvalues --- 0.42533 0.42829 0.43798 0.44373 0.44530 Eigenvalues --- 0.45395 0.46378 0.46813 0.46965 0.47647 Eigenvalues --- 0.48410 0.49375 0.49934 0.50176 0.51408 Eigenvalues --- 0.51923 0.52332 0.55498 0.55771 0.59824 Eigenvalues --- 0.62220 0.68549 1.23915 Eigenvalue 1 is 7.48D-11 Eigenvector: D67 D63 D68 D16 D64 1 -0.22980 -0.22758 -0.21375 0.21280 -0.21154 D15 D65 D66 D55 D61 1 0.20919 -0.20878 -0.19274 0.18283 0.17543 Eigenvalue 2 is 1.29D-06 Eigenvector: D19 D18 D17 D76 D75 1 -0.34231 -0.33672 -0.28964 0.27329 0.26810 D74 D73 D16 D15 D14 1 0.26563 0.26044 -0.23291 -0.22731 -0.18023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 110 109 108 107 106 RFO step: Lambda=-2.26422246D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03319 0.01958 0.51084 0.24249 0.19389 Iteration 1 RMS(Cart)= 0.00004387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88413 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00001 0.00000 0.00001 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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0.00000 0.00000 -0.00001 -3.11558 D88 0.01624 0.00000 -0.00001 0.00000 -0.00001 0.01624 D89 3.13855 0.00000 -0.00001 0.00000 -0.00001 3.13853 D90 0.00082 0.00000 -0.00001 0.00000 0.00000 0.00082 D91 0.00670 0.00000 -0.00001 0.00000 -0.00002 0.00669 D92 -3.13102 0.00000 -0.00001 0.00000 -0.00001 -3.13103 D93 3.14104 0.00000 0.00002 0.00000 0.00002 3.14106 D94 0.00235 0.00000 0.00002 0.00000 0.00002 0.00237 D95 -0.00442 0.00000 0.00001 0.00000 0.00001 -0.00441 D96 3.14007 0.00000 0.00001 0.00000 0.00001 3.14008 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00001 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 -0.00001 3.13864 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10909 0.00000 -0.00001 0.00000 -0.00001 -3.10910 D102 0.02650 0.00000 -0.00001 0.00000 -0.00001 0.02649 D103 0.00152 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02299 0.00000 0.00002 0.00000 0.00002 -0.02297 D106 3.10790 0.00000 0.00001 0.00000 0.00001 3.10792 D107 -3.13281 0.00000 0.00001 0.00000 0.00001 -3.13280 D108 -0.00192 0.00000 0.00001 0.00000 0.00001 -0.00191 D109 3.13956 0.00000 -0.00001 0.00000 -0.00001 3.13955 D110 -0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00013 D111 0.00401 0.00000 -0.00001 0.00000 -0.00001 0.00401 D112 -3.13567 0.00000 -0.00001 0.00000 -0.00001 -3.13567 D113 -3.14065 0.00000 0.00001 0.00000 0.00001 -3.14063 D114 0.00016 0.00000 0.00001 0.00000 0.00001 0.00017 D115 -0.00097 0.00000 0.00001 0.00000 0.00001 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 -0.00001 0.00000 -0.00001 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13194 0.00000 -0.00001 0.00000 -0.00001 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00868 0.00000 -0.00001 0.00000 -0.00001 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.407282D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992422 7.926263 6.674477 2 9 0 -2.012816 10.810205 2.836191 3 9 0 2.405681 9.478101 -0.005479 4 8 0 1.073161 8.394352 4.464426 5 7 0 1.118376 11.165204 5.087068 6 7 0 2.145373 10.901991 5.926431 7 7 0 2.710392 12.537570 4.470307 8 7 0 -0.510280 7.358258 6.485306 9 7 0 3.788289 4.284550 11.982175 10 6 0 3.071106 11.749468 5.517634 11 6 0 1.475780 12.135516 4.227543 12 6 0 -0.105459 10.395136 5.143032 13 6 0 -0.065145 9.168716 4.190193 14 6 0 -1.364592 8.317171 4.369812 15 6 0 -1.370798 7.101474 3.431839 16 6 0 -1.497900 7.857758 5.798251 17 6 0 -2.208669 7.236065 8.038984 18 6 0 -0.890097 7.008178 7.764557 19 6 0 2.997593 4.747238 11.271068 20 6 0 0.110574 6.431333 8.681484 21 6 0 -0.107790 6.401594 10.064134 22 6 0 0.833116 5.847209 10.916913 23 6 0 2.017935 5.319328 10.391281 24 6 0 2.251953 5.351864 9.012386 25 6 0 1.301713 5.905062 8.168320 26 6 0 0.058990 9.653602 2.748378 27 6 0 1.184426 9.329539 1.992912 28 6 0 1.307923 9.805456 0.697715 29 6 0 0.345565 10.605359 0.104150 30 6 0 -0.782871 10.935015 0.846549 31 6 0 -0.904608 10.458185 2.140363 32 1 0 4.038764 11.805471 5.995673 33 1 0 0.814018 12.512962 3.461325 34 1 0 0.913092 7.954407 5.318295 35 1 0 -2.220336 8.953364 4.133334 36 1 0 -2.756998 7.022378 8.944262 37 1 0 -1.011002 6.829484 10.485058 38 1 0 0.658678 5.829575 11.986526 39 1 0 3.171157 4.943521 8.608234 40 1 0 1.476974 5.926899 7.099241 41 1 0 1.959538 8.711327 2.425282 42 1 0 0.477167 10.960370 -0.910684 43 1 0 -1.567714 11.557580 0.433974 44 1 0 -0.945217 11.045642 4.896462 45 1 0 -0.213828 10.059728 6.174861 46 1 0 -0.489610 6.482505 3.612900 47 1 0 -2.265647 6.497499 3.598671 48 1 0 -1.362899 7.423536 2.388146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899918 0.000000 3 F 8.727515 5.419659 0.000000 4 O 4.651064 4.243908 4.788546 0.000000 5 N 5.468937 3.872575 5.517019 2.840307 0.000000 6 N 5.984268 5.181558 6.105962 3.094406 1.352232 7 N 7.657976 5.287988 5.430088 4.454976 2.190501 8 N 2.553320 5.243052 7.424746 2.768525 4.370404 9 N 9.349426 12.644605 13.137291 8.987711 10.100215 10 C 7.260961 5.823969 6.008883 4.044482 2.083244 11 C 6.608338 3.982790 5.083802 3.770215 1.344628 12 C 4.095755 3.021888 5.801202 2.419254 1.447035 13 C 4.035381 2.884654 4.878972 1.403775 2.488186 14 C 2.848529 2.997901 5.891170 2.440809 3.845891 15 C 3.718150 3.810731 5.632522 2.951390 5.044767 16 C 1.733799 4.213774 7.179606 2.945739 4.276667 17 C 1.718290 6.315211 9.541086 4.988938 5.934743 18 C 2.539867 6.324927 8.794096 4.082490 5.337020 19 C 8.192382 11.533036 12.243036 7.958345 9.108435 20 C 3.986411 7.605968 9.487551 4.750115 6.028683 21 C 4.704837 8.678026 10.824950 6.059906 6.997617 22 C 6.079101 9.900947 11.617013 6.941192 7.896173 23 C 6.761244 10.172319 11.204390 6.743588 7.944693 24 C 6.292600 9.280471 9.918233 5.597341 7.105494 25 C 4.975582 7.967317 8.988678 4.468516 6.098920 26 C 5.263940 2.374410 3.622359 2.357769 2.979381 27 C 6.429020 3.622961 2.346721 2.644870 3.598309 28 C 7.599080 4.075526 1.344141 4.029198 4.599050 29 C 7.841486 3.614965 2.350916 4.942667 5.073474 30 C 6.920943 2.342439 3.607688 4.794670 4.652927 31 C 5.597123 1.355072 4.064876 3.684053 3.643544 32 H 8.058946 6.898877 6.640590 4.772342 3.124767 33 H 6.771347 3.358744 4.874679 4.246918 2.133571 34 H 4.134376 4.783029 5.735157 0.973789 3.225651 35 H 2.847535 2.274535 6.229379 3.356968 4.116898 36 H 2.454457 7.225647 10.619873 6.051559 6.859991 37 H 4.432773 8.680722 11.346376 6.560530 7.243688 38 H 6.778237 10.755101 12.655905 7.958132 8.734001 39 H 7.115186 9.726667 9.764447 5.786275 7.437867 40 H 4.914609 7.361991 7.996910 3.632305 5.622924 41 H 6.572205 4.511511 2.587583 2.245940 3.716741 42 H 8.875727 4.501293 2.595320 5.985940 6.035407 43 H 7.359357 2.554864 4.506132 5.764093 5.387051 44 H 4.133148 2.332363 6.141232 3.360036 2.075824 45 H 3.538626 3.866044 6.737709 2.712085 2.044539 46 H 4.209721 4.653217 5.518059 2.611994 5.165894 47 H 3.468451 4.386882 6.610233 3.936397 5.954360 48 H 4.613102 3.477451 4.914557 3.344819 5.238415 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463505 6.423256 0.000000 9 N 9.119306 11.211706 7.625021 0.000000 10 C 1.319968 1.359453 5.748517 9.900992 0.000000 11 C 2.203669 1.320927 5.644831 11.274736 2.087685 12 C 2.436567 3.601611 3.344878 9.963655 3.473487 13 C 3.302295 4.373928 2.956932 9.970909 4.272991 14 C 4.628629 5.867483 2.474808 10.038042 5.724821 15 C 5.747206 6.876457 3.182780 10.375909 6.759061 16 C 4.749444 6.432247 1.302665 8.885523 6.008325 17 C 6.071208 8.064649 2.305075 7.760393 7.389455 18 C 5.268260 7.374942 1.379602 6.862489 6.574164 19 C 8.195878 10.345149 6.482755 1.159722 9.063037 20 C 5.631829 7.859974 2.463300 5.387841 6.859829 21 C 6.515436 8.768309 3.726287 4.831169 7.705570 22 C 7.223417 9.478598 4.871050 3.508523 8.306472 23 C 7.149633 9.361647 5.079936 2.595354 8.136849 24 C 6.351251 8.513226 4.247550 3.509862 7.335778 25 C 5.541401 7.723330 2.868385 4.832661 6.656874 26 C 4.001435 4.279280 4.422364 11.313594 4.597203 27 C 4.343799 4.330994 5.190335 11.489882 4.673251 28 C 5.407696 4.864547 6.541471 12.805142 5.488134 29 C 6.101332 5.328149 7.210776 13.888573 6.167930 30 C 5.863523 5.282300 6.683044 13.752322 6.110279 31 C 4.881973 4.777102 5.351969 12.529897 5.373981 32 H 2.099048 2.151112 6.380536 9.615882 1.080750 33 H 3.231792 2.148228 6.121209 12.213023 3.147344 34 H 3.252168 4.995473 1.934760 8.132768 4.370269 35 H 5.106051 6.105093 3.316689 10.931866 6.142788 36 H 6.942042 8.962476 3.347690 7.717863 8.249483 37 H 6.879614 9.088907 4.065506 5.634824 8.095996 38 H 8.041419 10.281063 5.828100 3.490213 9.094587 39 H 6.614202 8.660504 4.887817 3.492645 7.475476 40 H 5.154976 7.220359 2.524853 5.646462 6.240597 41 H 4.134197 4.402958 4.941112 10.689943 4.475324 42 H 7.037930 6.035720 8.285586 14.891472 6.976709 43 H 6.662123 5.962764 7.441175 14.660992 6.884698 44 H 3.260861 3.971264 4.038613 10.877765 4.124570 45 H 2.517330 4.194791 2.735361 9.115619 3.752061 46 H 5.641579 6.902099 3.003012 9.652781 6.636838 47 H 6.653954 7.874209 3.486385 10.574991 7.729588 48 H 6.076766 6.861519 4.185444 11.332845 6.940302 11 12 13 14 15 11 C 0.000000 12 C 2.523363 0.000000 13 C 3.343314 1.553587 0.000000 14 C 4.761062 2.549749 1.563954 0.000000 15 C 5.837613 3.921412 2.559946 1.535497 0.000000 16 C 5.441425 2.967573 2.521358 1.506410 2.487575 17 C 7.218508 4.773862 4.810719 3.917152 4.684648 18 C 6.663140 4.354255 4.257293 3.669183 4.360301 19 C 10.320552 8.892722 8.892054 8.910690 9.277865 20 C 7.364718 5.317804 5.262683 4.931836 5.495664 21 C 8.333747 6.337636 6.493224 6.137938 6.787662 22 C 9.203450 7.409607 7.555663 7.334519 7.902959 23 C 9.205759 7.603733 7.590158 7.529053 7.943134 24 C 8.337571 6.779667 6.571975 6.589836 6.879532 25 C 7.374183 5.594039 5.324024 5.230307 5.568480 26 C 3.217937 2.512227 1.526223 2.538047 3.004126 27 C 3.598884 3.566869 2.532852 3.629330 3.682928 28 C 4.232853 4.701725 3.806332 4.779291 4.686416 29 C 4.541050 5.063393 4.350675 5.133840 5.128024 30 C 4.239556 4.382936 3.849013 4.427741 4.661054 31 C 3.582738 3.107835 2.563052 3.125056 3.626673 32 H 3.131150 4.459891 5.201375 6.633846 7.613422 33 H 1.080502 2.856355 3.533858 4.814182 5.835965 34 H 4.357525 2.650533 1.924606 2.493804 3.082590 35 H 4.878139 2.751527 2.166669 1.092228 2.154834 36 H 8.142974 5.731972 5.869754 4.953875 5.684595 37 H 8.572896 6.486225 6.781738 6.303528 7.067626 38 H 10.031667 8.262062 8.512143 8.264144 8.883646 39 H 8.590084 7.243201 6.917010 7.065321 7.216730 40 H 6.840583 5.127962 4.620614 4.608435 4.789495 41 H 3.899645 3.805994 2.724602 3.871226 3.833525 42 H 5.364660 6.107899 5.433515 6.185646 6.096193 43 H 4.897758 5.066033 4.698251 5.102189 5.374277 44 H 2.737975 1.090480 2.190021 2.810301 4.228795 45 H 3.309943 1.090374 2.180576 2.760247 4.196906 46 H 6.016401 4.218715 2.780139 2.168988 1.091969 47 H 6.795660 4.716252 3.511055 2.172042 1.092416 48 H 5.800365 4.242754 2.824393 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735406 6.614060 5.702771 0.000000 20 C 3.596512 2.537575 1.474736 4.228120 0.000000 21 C 4.717051 3.035007 2.503598 3.719810 1.400103 22 C 5.972992 4.411786 3.775535 2.453634 2.420829 23 C 6.316695 5.203015 4.267147 1.435633 2.792488 24 C 5.538191 4.939117 3.764696 2.454219 2.420797 25 C 4.155487 3.756472 2.486749 3.720700 1.399683 26 C 3.866612 6.243178 5.749877 10.263724 6.751846 27 C 4.882788 7.242286 6.557762 10.505676 7.368158 28 C 6.138538 8.535949 7.911783 11.842142 8.749795 29 C 6.585626 8.990987 8.552684 12.886073 9.541927 30 C 5.873682 8.212567 7.955525 12.698468 9.081167 31 C 4.527071 6.846632 6.598054 11.454775 7.748058 32 H 6.802798 8.005311 7.101876 8.873132 7.178134 33 H 5.698870 7.611651 7.191972 11.227936 8.045564 34 H 2.460199 4.202804 3.182930 7.075774 3.778205 35 H 2.119956 4.266538 4.328863 9.791093 5.699073 36 H 3.490068 1.079748 2.208444 6.611021 2.939618 37 H 4.822921 2.753724 2.729043 4.585018 2.160864 38 H 6.859963 5.077694 4.648960 2.674670 3.403797 39 H 6.179715 5.875571 4.633399 2.675693 3.403840 40 H 3.777653 4.022561 2.686045 4.594347 2.150581 41 H 4.905036 7.145907 6.287209 9.748820 6.910651 42 H 7.650942 10.058863 9.630631 13.905058 10.613965 43 H 6.516827 8.770546 8.654113 13.589164 9.854769 44 H 3.358763 5.097512 4.952789 9.790365 6.060769 45 H 2.576693 3.927775 3.506626 8.031631 4.421949 46 H 2.771954 4.807622 4.203924 8.591814 5.104251 47 H 2.697757 4.501678 4.416734 9.467353 5.611220 48 H 3.440290 5.716856 5.413119 10.250988 6.539242 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413992 2.788852 2.407823 1.386157 0.000000 26 C 8.007725 9.045047 9.002075 7.908972 6.706093 27 C 8.682586 9.585814 9.343935 8.138460 7.062327 28 C 10.065800 10.969283 10.704890 9.479421 8.427517 29 C 10.820280 11.823432 11.686060 10.516187 9.382849 30 C 10.294247 11.397782 11.422888 10.347108 9.124377 31 C 8.937394 10.065219 10.150210 9.124862 7.869883 32 H 7.933988 8.366341 8.091672 7.344541 6.857599 33 H 9.044094 10.000921 10.060918 9.174054 8.127607 34 H 5.096707 5.982576 5.822328 4.712971 3.531782 35 H 6.793288 8.061557 8.386361 7.535072 6.162636 36 H 2.942412 4.261607 5.272023 5.280611 4.280610 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872611 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391063 2.142751 1.083570 41 H 8.243832 9.032154 8.658303 7.400097 6.425756 42 H 11.898372 12.890430 12.725162 11.535707 10.424219 43 H 11.020687 12.176384 12.284975 11.255662 10.000234 44 H 6.998092 8.150583 8.471362 7.718927 6.494560 45 H 5.340377 6.428722 6.725351 6.024583 4.850978 46 H 6.463029 7.449954 7.320328 6.160273 4.928907 47 H 6.816726 7.973825 8.116447 7.143494 5.827412 48 H 7.844773 8.946908 8.939122 7.825570 6.543419 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405850 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393900 1.384247 32 H 5.569027 5.504505 6.286964 7.056205 7.107696 33 H 3.042088 3.525282 3.900266 3.889604 3.446306 34 H 3.197065 3.608709 4.993198 5.876814 5.635319 35 H 2.757493 4.039223 4.997815 5.054430 4.098318 36 H 7.296719 8.317397 9.605970 10.030515 9.207544 37 H 8.305224 9.120675 10.489323 11.129275 10.478945 38 H 10.016296 10.601815 11.986092 12.810035 12.338666 39 H 8.136852 8.182099 9.470289 10.599992 10.572422 40 H 5.901610 6.143137 7.486743 8.491135 8.323718 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147308 1.083162 2.162454 43 H 3.409951 3.868944 3.377690 2.162440 1.083413 44 H 2.749632 3.988859 4.923839 4.982592 4.054676 45 H 3.461236 4.469562 5.690300 6.120798 5.429627 46 H 3.332299 3.678637 4.771943 5.477844 5.250100 47 H 4.010975 4.743619 5.668203 5.992046 5.428107 48 H 2.669219 3.205921 3.957827 4.273112 3.878587 31 32 33 34 35 31 C 0.000000 32 H 6.412139 0.000000 33 H 2.986758 4.162025 0.000000 34 H 4.435334 5.005932 4.923269 0.000000 35 H 2.822688 7.125949 4.725425 3.495771 0.000000 36 H 7.844053 8.817853 8.541737 5.242698 5.211692 37 H 9.100150 8.391373 9.217670 5.626991 6.805714 38 H 10.991580 9.111895 10.833782 7.003210 8.928571 39 H 9.426386 7.393550 9.452154 4.998800 8.072903 40 H 7.127058 6.506784 7.553156 2.756904 5.623717 41 H 3.366901 5.161841 4.103416 3.168201 4.521877 42 H 3.386795 7.816454 4.651717 6.930081 6.061908 43 H 2.135448 7.901047 3.968659 6.556969 4.570900 44 H 2.818304 5.160007 2.703249 3.631389 2.566305 45 H 4.112557 4.600463 3.799751 2.536933 3.068867 46 H 4.259886 7.383613 6.171615 2.653760 3.061275 47 H 4.434651 8.582877 6.759363 3.896674 2.513800 48 H 3.079046 7.835405 5.638523 3.748030 2.474117 36 37 38 39 40 36 H 0.000000 37 H 2.336614 0.000000 38 H 4.727049 2.458059 0.000000 39 H 6.291072 4.956791 4.302383 0.000000 40 H 4.746651 4.297492 4.956272 2.472721 0.000000 41 H 8.221640 8.793487 10.070457 7.341205 5.461849 42 H 11.094484 12.212363 13.881500 11.578855 9.512852 43 H 9.716350 11.121560 13.085423 11.533482 9.241238 44 H 5.987811 7.000908 8.947001 8.243644 6.076247 45 H 4.833507 5.444975 7.240918 6.599621 4.559996 46 H 5.818585 6.900637 8.477174 6.381462 4.041129 47 H 5.393725 7.007616 8.908081 7.554430 5.156237 48 H 6.714693 8.126298 9.937625 8.086881 5.700809 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519187 0.000000 44 H 4.471393 5.979415 4.534687 0.000000 45 H 4.538837 7.175903 6.085586 1.772360 0.000000 46 H 3.518013 6.438071 6.084757 4.762072 4.408653 47 H 4.912236 6.911912 6.008896 4.910540 4.851411 48 H 3.563477 5.174681 4.577233 4.425581 4.754901 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321110 0.0729818 0.0655299 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5294530137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4869989378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000081 0.000020 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1365 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2208 1158. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000016 0.000001535 0.000000895 2 9 0.000000499 0.000001685 0.000001071 3 9 -0.000001115 0.000000010 -0.000000537 4 8 -0.000000671 -0.000000294 -0.000000266 5 7 0.000001096 -0.000000452 0.000000264 6 7 0.000001626 -0.000000975 -0.000000013 7 7 0.000001950 -0.000001056 -0.000000193 8 7 -0.000000717 0.000000305 -0.000000248 9 7 -0.000000503 -0.000002811 -0.000001984 10 6 0.000001338 -0.000001680 -0.000000256 11 6 0.000001372 -0.000000251 0.000000531 12 6 0.000001318 0.000000056 0.000000383 13 6 -0.000000178 0.000001171 0.000000076 14 6 -0.000000504 0.000000937 0.000000515 15 6 -0.000001314 0.000001385 0.000000313 16 6 0.000000234 0.000000930 0.000000464 17 6 0.000000028 0.000000655 0.000000635 18 6 -0.000000045 0.000000358 0.000000286 19 6 0.000000457 -0.000002762 -0.000001223 20 6 -0.000000137 -0.000000521 -0.000000028 21 6 0.000000421 -0.000000543 -0.000000386 22 6 0.000000139 -0.000001335 -0.000000794 23 6 -0.000000235 -0.000001675 -0.000001109 24 6 -0.000000658 -0.000001565 -0.000001239 25 6 -0.000000659 -0.000001197 -0.000000794 26 6 -0.000000145 0.000000412 0.000000263 27 6 -0.000000797 0.000000120 0.000000044 28 6 -0.000000840 0.000000167 0.000000119 29 6 -0.000000620 0.000001026 0.000000252 30 6 -0.000000180 0.000001368 0.000000866 31 6 -0.000000083 0.000001133 0.000000942 32 1 0.000001879 -0.000001991 -0.000000591 33 1 0.000001456 0.000000167 0.000000454 34 1 -0.000000135 -0.000000261 -0.000000300 35 1 -0.000000200 0.000001555 0.000000843 36 1 0.000000438 0.000000960 0.000000702 37 1 0.000000644 -0.000000148 0.000000071 38 1 0.000000668 -0.000001346 -0.000000549 39 1 -0.000000819 -0.000002026 -0.000001492 40 1 -0.000000845 -0.000000762 -0.000000852 41 1 -0.000000876 -0.000000270 -0.000000480 42 1 -0.000000692 0.000001120 0.000000368 43 1 -0.000000005 0.000001972 0.000001158 44 1 0.000001175 0.000000809 0.000000698 45 1 0.000001077 0.000000233 0.000000514 46 1 -0.000001682 0.000000753 -0.000000131 47 1 -0.000001689 0.000001672 0.000000443 48 1 -0.000001489 0.000001427 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002811 RMS 0.000000966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000094 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= -2.21D-10 DEPred=-3.41D-10 R= 6.50D-01 Trust test= 6.50D-01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00030 0.00273 0.00387 0.00588 Eigenvalues --- 0.00783 0.00918 0.01228 0.01283 0.01445 Eigenvalues --- 0.01549 0.01720 0.01780 0.01900 0.01933 Eigenvalues --- 0.01981 0.02036 0.02100 0.02140 0.02165 Eigenvalues --- 0.02174 0.02222 0.02237 0.02263 0.02290 Eigenvalues --- 0.02346 0.02444 0.02558 0.02647 0.02884 Eigenvalues --- 0.03065 0.03290 0.03332 0.03883 0.04492 Eigenvalues --- 0.04840 0.05062 0.05289 0.05487 0.05544 Eigenvalues --- 0.05676 0.05964 0.06221 0.07097 0.07559 Eigenvalues --- 0.07614 0.07904 0.09185 0.09349 0.10120 Eigenvalues --- 0.12144 0.12638 0.13858 0.14007 0.14465 Eigenvalues --- 0.14686 0.15047 0.15329 0.15722 0.15802 Eigenvalues --- 0.15853 0.15967 0.16058 0.16234 0.16420 Eigenvalues --- 0.16682 0.17684 0.18130 0.18493 0.18943 Eigenvalues --- 0.19900 0.21701 0.21951 0.22331 0.22388 Eigenvalues --- 0.22768 0.23094 0.23634 0.23928 0.24317 Eigenvalues --- 0.24953 0.25804 0.26371 0.26771 0.27360 Eigenvalues --- 0.28206 0.28679 0.29471 0.29675 0.30374 Eigenvalues --- 0.31014 0.32011 0.33610 0.33799 0.34513 Eigenvalues --- 0.34538 0.34609 0.34810 0.35013 0.35227 Eigenvalues --- 0.35380 0.35476 0.35545 0.35588 0.35654 Eigenvalues --- 0.35714 0.35824 0.35925 0.36402 0.36642 Eigenvalues --- 0.37861 0.38137 0.38984 0.40721 0.41996 Eigenvalues --- 0.42947 0.43390 0.43589 0.43959 0.45130 Eigenvalues --- 0.45622 0.46499 0.46953 0.47325 0.47434 Eigenvalues --- 0.48471 0.49243 0.49653 0.50160 0.51159 Eigenvalues --- 0.52916 0.53018 0.55157 0.56580 0.59477 Eigenvalues --- 0.61270 0.67432 1.25441 Eigenvalue 1 is 1.46D-09 Eigenvector: D55 D61 D56 D54 D62 1 0.22095 0.21722 0.21140 0.21034 0.20768 D60 D13 D58 D59 D12 1 0.20662 0.19259 0.18338 0.17383 0.17326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 111 110 109 108 107 RFO step: Lambda=-5.25428711D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.22368 0.00142 0.00432 0.87146 0.34648 Iteration 1 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00001 0.00001 3.27641 R2 3.24710 0.00000 0.00000 0.00001 0.00001 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84020 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55534 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 -0.00001 -0.00001 2.60706 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84671 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61945 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56307 A2 1.86212 0.00000 0.00000 0.00000 0.00001 1.86213 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11150 0.00000 0.00000 -0.00001 -0.00001 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00001 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95459 A16 1.90191 0.00000 0.00000 0.00001 0.00001 1.90192 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 -0.00001 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00001 0.00001 1.91420 A22 1.92939 0.00000 0.00000 -0.00001 -0.00001 1.92938 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 -0.00001 -0.00001 1.90784 A26 1.92736 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94366 0.00000 0.00000 -0.00001 -0.00001 1.94365 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 0.00000 0.00000 0.00000 0.00000 2.15312 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11023 0.00000 0.00000 0.00001 0.00001 2.11024 A44 2.24674 0.00000 0.00000 -0.00001 -0.00001 2.24673 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08171 0.00000 0.00000 0.00000 0.00000 2.08172 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20848 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07665 0.00000 0.00000 0.00000 0.00000 2.07665 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09190 0.00000 0.00000 0.00001 0.00001 2.09190 A58 2.09340 0.00000 0.00000 -0.00001 -0.00001 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08851 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06945 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11863 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08307 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05149 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14107 0.00000 0.00000 0.00001 0.00001 3.14108 A85 3.14240 0.00000 0.00000 -0.00001 -0.00001 3.14239 D1 0.00007 0.00000 0.00000 0.00001 0.00001 0.00007 D2 3.12797 0.00000 0.00000 -0.00002 -0.00002 3.12795 D3 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D4 -3.11254 0.00000 0.00000 -0.00001 -0.00001 -3.11254 D5 1.25267 0.00000 0.00000 0.00001 0.00001 1.25268 D6 -0.86165 0.00000 0.00000 0.00001 0.00000 -0.86164 D7 -2.96207 0.00000 0.00000 0.00000 0.00000 -2.96206 D8 0.00543 0.00000 0.00000 0.00000 0.00000 0.00543 D9 3.08587 0.00000 0.00000 0.00000 0.00000 3.08587 D10 -0.00664 0.00000 0.00000 0.00000 0.00000 -0.00664 D11 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D12 -3.08046 0.00000 0.00000 -0.00001 -0.00001 -3.08046 D13 0.06780 0.00000 0.00000 0.00000 -0.00001 0.06779 D14 -1.58916 0.00000 0.00000 0.00000 0.00000 -1.58915 D15 2.55222 0.00000 0.00000 0.00000 0.00000 2.55222 D16 0.50799 0.00000 0.00000 0.00000 0.00000 0.50800 D17 1.47795 0.00000 0.00000 0.00001 0.00001 1.47796 D18 -0.66386 0.00000 0.00000 0.00000 0.00001 -0.66385 D19 -2.70808 0.00000 0.00000 0.00001 0.00001 -2.70807 D20 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00266 D21 3.13202 0.00000 0.00000 0.00001 0.00001 3.13203 D22 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13568 0.00000 0.00000 -0.00001 -0.00001 -3.13569 D24 0.00460 0.00000 0.00000 0.00000 0.00000 0.00460 D25 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D26 -0.00829 0.00000 0.00000 -0.00001 -0.00001 -0.00830 D27 -3.13613 0.00000 0.00000 0.00001 0.00001 -3.13611 D28 0.01499 0.00000 0.00000 0.00001 0.00002 0.01500 D29 -3.13674 0.00000 0.00000 0.00001 0.00001 -3.13673 D30 0.94593 0.00000 0.00000 -0.00001 0.00000 0.94592 D31 3.06866 0.00000 0.00000 -0.00001 -0.00001 3.06865 D32 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0.00000 2.04237 D51 -1.06648 0.00000 0.00000 0.00002 0.00001 -1.06647 D52 -2.13189 0.00000 -0.00001 0.00000 0.00000 -2.13190 D53 1.04243 0.00000 0.00000 0.00002 0.00001 1.04245 D54 1.00572 0.00000 0.00001 0.00002 0.00003 1.00575 D55 3.10257 0.00000 0.00001 0.00002 0.00003 3.10261 D56 -1.08944 0.00000 0.00001 0.00002 0.00003 -1.08940 D57 -1.13281 0.00000 0.00001 0.00002 0.00003 -1.13278 D58 0.96405 0.00000 0.00001 0.00002 0.00003 0.96408 D59 3.05522 0.00000 0.00001 0.00002 0.00003 3.05526 D60 3.08364 0.00000 0.00001 0.00002 0.00003 3.08366 D61 -1.10269 0.00000 0.00001 0.00002 0.00003 -1.10266 D62 0.98848 0.00000 0.00001 0.00002 0.00003 0.98851 D63 2.36883 0.00000 -0.00001 0.00001 0.00000 2.36883 D64 -0.78777 0.00000 -0.00001 -0.00001 -0.00002 -0.78779 D65 -1.76582 0.00000 -0.00001 0.00001 0.00000 -1.76583 D66 1.36077 0.00000 -0.00001 -0.00002 -0.00003 1.36073 D67 0.30882 0.00000 -0.00001 0.00001 0.00000 0.30882 D68 -2.84777 0.00000 -0.00001 -0.00002 -0.00003 -2.84781 D69 -0.01463 0.00000 0.00000 -0.00001 -0.00001 -0.01464 D70 3.13796 0.00000 0.00000 -0.00001 -0.00001 3.13795 D71 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02662 0.00000 0.00000 0.00000 0.00000 -0.02662 D73 2.83221 0.00000 0.00001 -0.00001 -0.00001 2.83221 D74 -0.30746 0.00000 0.00001 -0.00001 -0.00001 -0.30747 D75 -0.32089 0.00000 0.00000 -0.00001 -0.00001 -0.32089 D76 2.82263 0.00000 0.00000 -0.00001 -0.00001 2.82262 D77 3.13188 0.00000 0.00000 0.00000 0.00000 3.13189 D78 -0.02870 0.00000 0.00000 0.00000 0.00000 -0.02869 D79 -0.01162 0.00000 0.00000 0.00001 0.00001 -0.01161 D80 3.11099 0.00000 0.00000 0.00001 0.00001 3.11100 D81 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13552 D82 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00003 D83 0.00796 0.00000 0.00000 -0.00001 -0.00001 0.00795 D84 -3.13974 0.00000 0.00000 -0.00001 0.00000 -3.13974 D85 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11558 0.00000 0.00000 -0.00001 0.00000 -3.11559 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13854 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 -0.00001 3.14105 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00442 D96 3.14008 0.00000 0.00000 0.00001 0.00000 3.14009 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00001 0.00002 -3.10909 D102 0.02649 0.00000 0.00000 0.00001 0.00001 0.02650 D103 0.00151 0.00000 0.00000 0.00000 0.00000 0.00152 D104 3.13711 0.00000 0.00000 0.00000 -0.00001 3.13710 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10792 0.00000 0.00000 -0.00001 -0.00002 3.10790 D107 -3.13280 0.00000 0.00000 0.00001 0.00001 -3.13278 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 -0.00001 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00012 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13567 0.00000 0.00000 0.00001 0.00001 -3.13566 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00097 D116 3.13984 0.00000 0.00000 -0.00001 -0.00001 3.13983 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14020 0.00000 0.00000 0.00001 0.00001 -3.14019 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 -0.00001 -0.00001 3.13192 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 -0.00001 -0.00001 -0.00870 D124 -3.13976 0.00000 0.00000 0.00001 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.334405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992430 7.926273 6.674492 2 9 0 -2.012804 10.810212 2.836192 3 9 0 2.405694 9.478100 -0.005469 4 8 0 1.073151 8.394354 4.464433 5 7 0 1.118369 11.165217 5.087049 6 7 0 2.145354 10.902005 5.926424 7 7 0 2.710389 12.537579 4.470300 8 7 0 -0.510292 7.358256 6.485314 9 7 0 3.788312 4.284541 11.982142 10 6 0 3.071093 11.749478 5.517634 11 6 0 1.475780 12.135522 4.227524 12 6 0 -0.105466 10.395152 5.143013 13 6 0 -0.065151 9.168721 4.190193 14 6 0 -1.364596 8.317173 4.369820 15 6 0 -1.370789 7.101465 3.431861 16 6 0 -1.497905 7.857772 5.798265 17 6 0 -2.208675 7.236058 8.038992 18 6 0 -0.890103 7.008175 7.764562 19 6 0 2.997602 4.747230 11.271050 20 6 0 0.110568 6.431329 8.681488 21 6 0 -0.107789 6.401591 10.064137 22 6 0 0.833123 5.847207 10.916913 23 6 0 2.017937 5.319324 10.391275 24 6 0 2.251947 5.351856 9.012379 25 6 0 1.301702 5.905051 8.168318 26 6 0 0.058987 9.653593 2.748374 27 6 0 1.184425 9.329529 1.992913 28 6 0 1.307931 9.805450 0.697719 29 6 0 0.345579 10.605363 0.104153 30 6 0 -0.782859 10.935018 0.846548 31 6 0 -0.904605 10.458181 2.140360 32 1 0 4.038750 11.805479 5.995677 33 1 0 0.814029 12.512966 3.461296 34 1 0 0.913083 7.954410 5.318303 35 1 0 -2.220343 8.953356 4.133331 36 1 0 -2.756996 7.022365 8.944276 37 1 0 -1.010999 6.829482 10.485064 38 1 0 0.658691 5.829573 11.986527 39 1 0 3.171147 4.943507 8.608225 40 1 0 1.476955 5.926884 7.099238 41 1 0 1.959534 8.711318 2.425287 42 1 0 0.477191 10.960384 -0.910677 43 1 0 -1.567697 11.557592 0.433977 44 1 0 -0.945226 11.045650 4.896430 45 1 0 -0.213841 10.059759 6.174846 46 1 0 -0.489614 6.482488 3.612954 47 1 0 -2.265649 6.497502 3.598672 48 1 0 -1.362855 7.423516 2.388165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899930 0.000000 3 F 8.727531 5.419658 0.000000 4 O 4.651066 4.243897 4.788549 0.000000 5 N 5.468949 3.872549 5.517002 2.840313 0.000000 6 N 5.984264 5.181529 6.105951 3.094406 1.352230 7 N 7.657987 5.287973 5.430079 4.454986 2.190499 8 N 2.553320 5.243055 7.424754 2.768528 4.370426 9 N 9.349429 12.644593 13.137257 8.987692 10.100227 10 C 7.260960 5.823948 6.008876 4.044486 2.083241 11 C 6.608354 3.982772 5.083785 3.770222 1.344626 12 C 4.095773 3.021859 5.801188 2.419257 1.447033 13 C 4.035391 2.884643 4.878972 1.403775 2.488186 14 C 2.848536 2.997904 5.891180 2.440803 3.845893 15 C 3.718156 3.810749 5.632535 2.951374 5.044763 16 C 1.733802 4.213775 7.179616 2.945736 4.276671 17 C 1.718293 6.315226 9.541096 4.988939 5.934769 18 C 2.539869 6.324933 8.794100 4.082489 5.337044 19 C 8.192383 11.533029 12.243013 7.958333 9.108454 20 C 3.986413 7.605972 9.487552 4.750114 6.028710 21 C 4.704839 8.678030 10.824947 6.059902 6.997642 22 C 6.079104 9.900948 11.617005 6.941187 7.896196 23 C 6.761245 10.172315 11.204377 6.743581 7.944715 24 C 6.292601 9.280465 9.918221 5.597335 7.105517 25 C 4.975583 7.967316 8.988675 4.468515 6.098948 26 C 5.263952 2.374405 3.622359 2.357768 2.979379 27 C 6.429031 3.622957 2.346721 2.644872 3.598304 28 C 7.599094 4.075524 1.344141 4.029199 4.599035 29 C 7.841504 3.614965 2.350917 4.942667 5.073450 30 C 6.920959 2.342440 3.607688 4.794668 4.652904 31 C 5.597136 1.355070 4.064876 3.684049 3.643529 32 H 8.058941 6.898856 6.640582 4.772344 3.124766 33 H 6.771375 3.358737 4.874656 4.246928 2.133572 34 H 4.134377 4.783022 5.735161 0.973790 3.225663 35 H 2.847546 2.274545 6.229385 3.356965 4.116905 36 H 2.454465 7.225669 10.619884 6.051559 6.860020 37 H 4.432773 8.680729 11.346376 6.560526 7.243712 38 H 6.778241 10.755105 12.655898 7.958127 8.734025 39 H 7.115188 9.726662 9.764434 5.786272 7.437892 40 H 4.914608 7.361989 7.996910 3.632309 5.622955 41 H 6.572213 4.511504 2.587584 2.245942 3.716740 42 H 8.875747 4.501295 2.595321 5.985941 6.035378 43 H 7.359373 2.554865 4.506134 5.764090 5.387021 44 H 4.133166 2.332324 6.141213 3.360035 2.075827 45 H 3.538639 3.866013 6.737699 2.712090 2.044535 46 H 4.209706 4.653242 5.518105 2.611988 5.165899 47 H 3.468467 4.386887 6.610238 3.936391 5.954361 48 H 4.613120 3.477480 4.914546 3.344778 5.238394 6 7 8 9 10 6 N 0.000000 7 N 2.261563 0.000000 8 N 4.463515 6.423274 0.000000 9 N 9.119312 11.211705 7.625014 0.000000 10 C 1.319967 1.359456 5.748526 9.900987 0.000000 11 C 2.203669 1.320928 5.644853 11.274742 2.087688 12 C 2.436560 3.601608 3.344905 9.963672 3.473481 13 C 3.302288 4.373933 2.956943 9.970901 4.272990 14 C 4.628620 5.867489 2.474807 10.038029 5.724817 15 C 5.747191 6.876460 3.182761 10.375870 6.759052 16 C 4.749433 6.432249 1.302663 8.885516 6.008317 17 C 6.071218 8.064669 2.305072 7.760395 7.389463 18 C 5.268270 7.374959 1.379598 6.862487 6.574171 19 C 8.195890 10.345156 6.482750 1.159722 9.063039 20 C 5.631845 7.859992 2.463299 5.387839 6.859839 21 C 6.515447 8.768323 3.726284 4.831174 7.705574 22 C 7.223429 9.478610 4.871048 3.508529 8.306475 23 C 7.149647 9.361658 5.079933 2.595354 8.136854 24 C 6.351270 8.513241 4.247547 3.509854 7.335789 25 C 5.541425 7.723352 2.868385 4.832653 6.656891 26 C 4.001432 4.279291 4.422372 11.313579 4.597208 27 C 4.343797 4.331004 5.190342 11.489858 4.673256 28 C 5.407686 4.864543 6.541479 12.805113 5.488130 29 C 6.101313 5.328135 7.210785 13.888550 6.167917 30 C 5.863502 5.282287 6.683053 13.752305 6.110265 31 C 4.881957 4.777101 5.351975 12.529883 5.373975 32 H 2.099050 2.151114 6.380542 9.615872 1.080750 33 H 3.231792 2.148226 6.121237 12.213032 3.147345 34 H 3.252171 4.995484 1.934763 8.132750 4.370272 35 H 5.106048 6.105106 3.316692 10.931862 6.142792 36 H 6.942051 8.962497 3.347686 7.717861 8.249490 37 H 6.879623 9.088922 4.065502 5.634834 8.095999 38 H 8.041429 10.281074 5.828099 3.490225 9.094588 39 H 6.614228 8.660523 4.887817 3.492627 7.475493 40 H 5.155005 7.220386 2.524852 5.646451 6.240621 41 H 4.134199 4.402969 4.941117 10.689914 4.475331 42 H 7.037906 6.035696 8.285597 14.891446 6.976688 43 H 6.662095 5.962742 7.441183 14.660976 6.884676 44 H 3.260860 3.971267 4.038637 10.877789 4.124571 45 H 2.517319 4.194782 2.735395 9.115649 3.752049 46 H 5.641571 6.902115 3.002974 9.652716 6.636838 47 H 6.653948 7.874213 3.486385 10.574981 7.729585 48 H 6.076734 6.861504 4.185421 11.332788 6.940275 11 12 13 14 15 11 C 0.000000 12 C 2.523360 0.000000 13 C 3.343318 1.553585 0.000000 14 C 4.761069 2.549751 1.563955 0.000000 15 C 5.837616 3.921410 2.559941 1.535497 0.000000 16 C 5.441432 2.967582 2.521362 1.506412 2.487574 17 C 7.218535 4.773894 4.810732 3.917155 4.684637 18 C 6.663163 4.354284 4.257302 3.669182 4.360282 19 C 10.320565 8.892744 8.892051 8.910681 9.277831 20 C 7.364742 5.317835 5.262691 4.931835 5.495642 21 C 8.333769 6.337665 6.493231 6.137937 6.787642 22 C 9.203470 7.409635 7.555668 7.334516 7.902936 23 C 9.205776 7.603757 7.590160 7.529047 7.943106 24 C 8.337589 6.779692 6.571977 6.589828 6.879500 25 C 7.374207 5.594069 5.324031 5.230303 5.568450 26 C 3.217943 2.512220 1.526222 2.538050 3.004126 27 C 3.598884 3.566862 2.532852 3.629334 3.682928 28 C 4.232840 4.701710 3.806331 4.779299 4.686428 29 C 4.541027 5.063372 4.350674 5.133851 5.128046 30 C 4.239535 4.382913 3.849009 4.427750 4.661076 31 C 3.582730 3.107816 2.563046 3.125060 3.626685 32 H 3.131152 4.459887 5.201373 6.633841 7.613410 33 H 1.080501 2.856358 3.533869 4.814198 5.835978 34 H 4.357537 2.650546 1.924611 2.493801 3.082572 35 H 4.878153 2.751534 2.166672 1.092227 2.154832 36 H 8.143004 5.732007 5.869768 4.953882 5.684588 37 H 8.572919 6.486255 6.781745 6.303527 7.067608 38 H 10.031688 8.262090 8.512149 8.264143 8.883626 39 H 8.590105 7.243226 6.917013 7.065315 7.216697 40 H 6.840609 5.127991 4.620622 4.608429 4.789461 41 H 3.899648 3.805990 2.724603 3.871228 3.833519 42 H 5.364628 6.107875 5.433513 6.185660 6.096222 43 H 4.897729 5.066005 4.698245 5.102198 5.374304 44 H 2.737979 1.090480 2.190015 2.810298 4.228789 45 H 3.309936 1.090373 2.180575 2.760246 4.196903 46 H 6.016416 4.218719 2.780147 2.168988 1.091969 47 H 6.795662 4.716255 3.511054 2.172043 1.092416 48 H 5.800353 4.242739 2.824372 2.173841 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226558 1.365970 0.000000 19 C 7.735401 6.614059 5.702769 0.000000 20 C 3.596512 2.537574 1.474736 4.228118 0.000000 21 C 4.717049 3.035007 2.503598 3.719812 1.400101 22 C 5.972991 4.411788 3.775536 2.453637 2.420828 23 C 6.316692 5.203014 4.267146 1.435632 2.792487 24 C 5.538188 4.939114 3.764693 2.454214 2.420795 25 C 4.155487 3.756469 2.486747 3.720695 1.399683 26 C 3.866617 6.243189 5.749883 10.263716 6.751851 27 C 4.882794 7.242295 6.557766 10.505661 7.368159 28 C 6.138546 8.535959 7.911787 11.842124 8.749796 29 C 6.585636 8.991001 8.552692 12.886060 9.541932 30 C 5.873690 8.212582 7.955534 12.698458 9.081173 31 C 4.527075 6.846645 6.598061 11.454767 7.748062 32 H 6.802788 8.005315 7.101879 8.873130 7.178139 33 H 5.698886 7.611689 7.192002 11.227952 8.045594 34 H 2.460197 4.202804 3.182927 7.075763 3.778203 35 H 2.119960 4.266550 4.328870 9.791092 5.699079 36 H 3.490071 1.079749 2.208442 6.611015 2.939610 37 H 4.822918 2.753724 2.729043 4.585022 2.160862 38 H 6.859962 5.077698 4.648962 2.674674 3.403797 39 H 6.179714 5.875569 4.633398 2.675683 3.403840 40 H 3.777651 4.022554 2.686040 4.594340 2.150579 41 H 4.905039 7.145911 6.287208 9.748800 6.910649 42 H 7.650955 10.058880 9.630640 13.905043 10.613971 43 H 6.516834 8.770563 8.654121 13.589155 9.854775 44 H 3.358769 5.097548 4.952820 9.790392 6.060802 45 H 2.576700 3.927810 3.506664 8.031664 4.421990 46 H 2.771939 4.807584 4.203878 8.591754 5.104202 47 H 2.697772 4.501684 4.416736 9.467346 5.611221 48 H 3.440291 5.716853 5.413100 10.250938 6.539214 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407702 1.399550 0.000000 24 C 2.788636 2.426043 1.398990 0.000000 25 C 2.413990 2.788851 2.407822 1.386156 0.000000 26 C 8.007729 9.045048 9.002073 7.908968 6.706095 27 C 8.682586 9.585811 9.343927 8.138451 7.062325 28 C 10.065799 10.969278 10.704880 9.479411 8.427514 29 C 10.820283 11.823431 11.686054 10.516181 9.382849 30 C 10.294252 11.397784 11.422884 10.347103 9.124378 31 C 8.937398 10.065221 10.150207 9.124857 7.869883 32 H 7.933987 8.366339 8.091673 7.344549 6.857613 33 H 9.044123 10.000947 10.060939 9.174074 8.127634 34 H 5.096702 5.982569 5.822321 4.712965 3.531782 35 H 6.793295 8.061564 8.386363 7.535071 6.162637 36 H 2.942406 4.261602 5.272015 5.280601 4.280600 37 H 1.084462 2.133575 3.385827 3.872853 3.401540 38 H 2.147156 1.083887 2.157019 3.407673 3.872710 39 H 3.872610 3.407796 2.156479 1.083983 2.147768 40 H 3.395200 3.872404 3.391061 2.142750 1.083568 41 H 8.243828 9.032146 8.658291 7.400086 6.425751 42 H 11.898375 12.890429 12.725155 11.535700 10.424220 43 H 11.020692 12.176387 12.284972 11.255657 10.000235 44 H 6.998127 8.150617 8.471391 7.718953 6.494590 45 H 5.340414 6.428758 6.725387 6.024620 4.851020 46 H 6.462980 7.449902 7.320273 6.160217 4.928853 47 H 6.816730 7.973828 8.116445 7.143487 5.827406 48 H 7.844748 8.946877 8.939080 7.825521 6.543376 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385381 0.000000 29 C 2.824872 2.428750 1.385028 0.000000 30 C 2.442886 2.786028 2.381067 1.390395 0.000000 31 C 1.394830 2.379000 2.720769 2.393901 1.384248 32 H 5.569031 5.504509 6.286959 7.056192 7.107682 33 H 3.042098 3.525282 3.900249 3.889576 3.446285 34 H 3.197068 3.608712 4.993201 5.876817 5.635320 35 H 2.757496 4.039226 4.997821 5.054439 4.098326 36 H 7.296734 8.317407 9.605982 10.030534 9.207565 37 H 8.305230 9.120677 10.489325 11.129281 10.478953 38 H 10.016299 10.601812 11.986088 12.810036 12.338669 39 H 8.136849 8.182091 9.470278 10.599985 10.572417 40 H 5.901612 6.143137 7.486741 8.491136 8.323719 41 H 2.145774 1.081631 2.146206 3.402928 3.867555 42 H 3.907845 3.404512 2.147310 1.083163 2.162455 43 H 3.409948 3.868944 3.377692 2.162441 1.083413 44 H 2.749620 3.988846 4.923818 4.982564 4.054645 45 H 3.461231 4.469558 5.690289 6.120780 5.429606 46 H 3.332322 3.678666 4.771985 5.477894 5.250144 47 H 4.010967 4.743612 5.668203 5.992053 5.428112 48 H 2.669200 3.205893 3.957817 4.273126 3.878611 31 32 33 34 35 31 C 0.000000 32 H 6.412132 0.000000 33 H 2.986757 4.162025 0.000000 34 H 4.435333 5.005933 4.923284 0.000000 35 H 2.822693 7.125952 4.725449 3.495771 0.000000 36 H 7.844071 8.817856 8.541779 5.242697 5.211709 37 H 9.100157 8.391371 9.217703 5.626986 6.805723 38 H 10.991584 9.111890 10.833810 7.003203 8.928581 39 H 9.426381 7.393565 9.452174 4.998797 8.072902 40 H 7.127058 6.506806 7.553183 2.756908 5.623714 41 H 3.366898 5.161846 4.103416 3.168203 4.521877 42 H 3.386797 7.816432 4.651679 6.930085 6.061919 43 H 2.135448 7.901026 3.968629 6.556969 4.570909 44 H 2.818278 5.160010 2.703258 3.631399 2.566308 45 H 4.112539 4.600454 3.799750 2.536951 3.068870 46 H 4.259916 7.383609 6.171641 2.653739 3.061276 47 H 4.434647 8.582873 6.759372 3.896672 2.513789 48 H 3.079057 7.835374 5.638523 3.747993 2.474126 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.727046 2.458063 0.000000 39 H 6.291063 4.956791 4.302380 0.000000 40 H 4.746639 4.297489 4.956270 2.472723 0.000000 41 H 8.221644 8.793485 10.070450 7.341194 5.461847 42 H 11.094505 12.212369 13.881500 11.578847 9.512854 43 H 9.716372 11.121568 13.085428 11.533477 9.241239 44 H 5.987853 7.000945 8.947038 8.243670 6.076273 45 H 4.833543 5.445009 7.240954 6.599660 4.560038 46 H 5.818547 6.900590 8.477124 6.381408 4.041073 47 H 5.393736 7.007621 8.908087 7.554421 5.156225 48 H 6.714696 8.126281 9.937598 8.086827 5.700758 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950551 2.519191 0.000000 44 H 4.471385 5.979384 4.534649 0.000000 45 H 4.538837 7.175882 6.085557 1.772358 0.000000 46 H 3.518033 6.438128 6.084804 4.762073 4.408652 47 H 4.912228 6.911926 6.008905 4.910534 4.851419 48 H 3.563437 5.174704 4.577269 4.425569 4.754888 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774314 1.771402 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321105 0.0729818 0.0655299 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5294032103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4869491530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000016 0.000004 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3670 3669. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3670 3669. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000001708 0.000000933 0.000001702 2 9 -0.000001360 0.000001705 0.000000870 3 9 -0.000001284 -0.000000159 -0.000000511 4 8 0.000000711 -0.000000157 0.000000395 5 7 -0.000001416 -0.000001813 0.000000274 6 7 0.000002883 -0.000001239 0.000000555 7 7 0.000002517 -0.000003258 0.000001355 8 7 0.000002791 0.000001840 -0.000001723 9 7 -0.000001197 -0.000002795 -0.000002023 10 6 0.000001918 0.000001018 -0.000002908 11 6 0.000003953 0.000001556 0.000000863 12 6 -0.000000246 -0.000000916 0.000001706 13 6 -0.000000485 -0.000000495 0.000000245 14 6 -0.000000057 0.000001142 0.000000872 15 6 -0.000001665 0.000000996 0.000000104 16 6 -0.000002380 0.000000000 -0.000001270 17 6 -0.000000270 0.000001664 0.000000827 18 6 -0.000002352 -0.000000569 0.000002495 19 6 0.000001574 -0.000002660 -0.000000280 20 6 0.000000208 -0.000001105 -0.000001592 21 6 0.000000376 -0.000000482 0.000001189 22 6 -0.000000944 -0.000001080 -0.000000599 23 6 0.000000045 -0.000002125 -0.000001865 24 6 -0.000000249 -0.000002270 -0.000001073 25 6 -0.000000871 -0.000000423 -0.000000659 26 6 0.000000836 -0.000000202 0.000001202 27 6 -0.000000670 -0.000000076 0.000000287 28 6 -0.000001282 0.000001354 -0.000000832 29 6 -0.000000366 0.000000413 0.000000797 30 6 -0.000000447 0.000001430 0.000000971 31 6 0.000000541 0.000002565 -0.000000668 32 1 0.000001280 -0.000002024 -0.000000358 33 1 0.000000622 0.000000132 0.000000213 34 1 -0.000000555 0.000000432 -0.000001078 35 1 -0.000000539 0.000002005 0.000001000 36 1 0.000000162 0.000001379 -0.000000199 37 1 0.000000953 -0.000000143 0.000000240 38 1 0.000000498 -0.000001234 -0.000000655 39 1 -0.000000839 -0.000001900 -0.000001750 40 1 -0.000000560 -0.000000712 -0.000001760 41 1 -0.000000510 -0.000000711 -0.000000368 42 1 -0.000000926 0.000000877 0.000000540 43 1 0.000000201 0.000001821 0.000001024 44 1 0.000001751 0.000001377 0.000000843 45 1 0.000000948 -0.000000153 0.000000822 46 1 -0.000001657 0.000000853 -0.000000103 47 1 -0.000001652 0.000001714 0.000000685 48 1 -0.000001695 0.000001494 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003953 RMS 0.000001324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002977 RMS 0.000000599 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= 2.48D-10 DEPred=-2.33D-11 R=-1.06D+01 Trust test=-1.06D+01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00086 0.00236 0.00400 0.00575 Eigenvalues --- 0.00830 0.00903 0.01053 0.01322 0.01488 Eigenvalues --- 0.01668 0.01706 0.01799 0.01877 0.01942 Eigenvalues --- 0.02022 0.02092 0.02130 0.02149 0.02176 Eigenvalues --- 0.02207 0.02215 0.02233 0.02251 0.02294 Eigenvalues --- 0.02350 0.02488 0.02534 0.02647 0.02715 Eigenvalues --- 0.02867 0.03178 0.03704 0.03853 0.04319 Eigenvalues --- 0.04666 0.05001 0.05135 0.05461 0.05566 Eigenvalues --- 0.05737 0.05846 0.06186 0.06831 0.07306 Eigenvalues --- 0.07789 0.08279 0.08900 0.09604 0.11369 Eigenvalues --- 0.11767 0.12779 0.13485 0.13914 0.14055 Eigenvalues --- 0.15045 0.15106 0.15433 0.15719 0.15768 Eigenvalues --- 0.15890 0.15961 0.16028 0.16197 0.16405 Eigenvalues --- 0.16738 0.17504 0.18260 0.18762 0.19522 Eigenvalues --- 0.20207 0.21351 0.21938 0.22269 0.22322 Eigenvalues --- 0.22698 0.23088 0.23881 0.24112 0.24301 Eigenvalues --- 0.24881 0.25369 0.26243 0.27027 0.27901 Eigenvalues --- 0.28409 0.28807 0.28974 0.29988 0.30279 Eigenvalues --- 0.31179 0.32622 0.33172 0.33755 0.34202 Eigenvalues --- 0.34606 0.34724 0.34847 0.35047 0.35334 Eigenvalues --- 0.35498 0.35558 0.35587 0.35612 0.35675 Eigenvalues --- 0.35714 0.35889 0.36007 0.36321 0.37117 Eigenvalues --- 0.37753 0.38314 0.39229 0.40171 0.41473 Eigenvalues --- 0.43070 0.43427 0.43750 0.44165 0.44827 Eigenvalues --- 0.45813 0.46082 0.46795 0.47181 0.47300 Eigenvalues --- 0.48413 0.49110 0.49582 0.50529 0.51029 Eigenvalues --- 0.51900 0.52207 0.53894 0.55669 0.59612 Eigenvalues --- 0.61180 0.67692 1.24689 Eigenvalue 1 is 2.18D-09 Eigenvector: D55 D54 D61 D56 D60 1 -0.21973 -0.20566 -0.20561 -0.20495 -0.19153 D62 D15 D58 D74 D16 1 -0.19083 -0.17258 -0.17088 0.17036 -0.16748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 112 111 110 109 108 RFO step: Lambda=-1.72277508D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03387 0.38375 0.02320 0.00927 0.54991 Iteration 1 RMS(Cart)= 0.00001530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 -0.00001 0.00000 0.00000 3.27641 R2 3.24710 0.00000 -0.00001 0.00000 -0.00001 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84020 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55534 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56900 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60706 0.00000 0.00001 0.00000 0.00001 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84671 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61945 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86213 0.00000 -0.00001 0.00000 0.00000 1.86213 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00001 0.00000 0.00001 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90192 0.00000 -0.00001 0.00000 -0.00001 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 -0.00001 0.00000 -0.00001 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-0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.374324D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992423 7.926264 6.674478 2 9 0 -2.012815 10.810205 2.836190 3 9 0 2.405685 9.478102 -0.005474 4 8 0 1.073160 8.394353 4.464428 5 7 0 1.118376 11.165207 5.087067 6 7 0 2.145372 10.901994 5.926430 7 7 0 2.710392 12.537572 4.470305 8 7 0 -0.510282 7.358257 6.485306 9 7 0 3.788291 4.284549 11.982173 10 6 0 3.071105 11.749471 5.517632 11 6 0 1.475779 12.135518 4.227542 12 6 0 -0.105459 10.395139 5.143031 13 6 0 -0.065146 9.168718 4.190195 14 6 0 -1.364593 8.317172 4.369813 15 6 0 -1.370798 7.101475 3.431841 16 6 0 -1.497901 7.857759 5.798253 17 6 0 -2.208671 7.236062 8.038984 18 6 0 -0.890100 7.008176 7.764557 19 6 0 2.997596 4.747237 11.271064 20 6 0 0.110572 6.431331 8.681483 21 6 0 -0.107789 6.401595 10.064133 22 6 0 0.833118 5.847209 10.916911 23 6 0 2.017936 5.319327 10.391278 24 6 0 2.251951 5.351861 9.012383 25 6 0 1.301709 5.905056 8.168317 26 6 0 0.058991 9.653601 2.748379 27 6 0 1.184428 9.329539 1.992916 28 6 0 1.307926 9.805454 0.697718 29 6 0 0.345567 10.605356 0.104151 30 6 0 -0.782870 10.935011 0.846548 31 6 0 -0.904607 10.458184 2.140363 32 1 0 4.038762 11.805475 5.995672 33 1 0 0.814018 12.512963 3.461323 34 1 0 0.913095 7.954411 5.318298 35 1 0 -2.220337 8.953364 4.133336 36 1 0 -2.756999 7.022373 8.944263 37 1 0 -1.011000 6.829487 10.485058 38 1 0 0.658682 5.829578 11.986525 39 1 0 3.171156 4.943519 8.608230 40 1 0 1.476968 5.926894 7.099238 41 1 0 1.959540 8.711328 2.425288 42 1 0 0.477170 10.960366 -0.910684 43 1 0 -1.567713 11.557576 0.433973 44 1 0 -0.945216 11.045644 4.896457 45 1 0 -0.213830 10.059733 6.174862 46 1 0 -0.489614 6.482503 3.612907 47 1 0 -2.265650 6.497503 3.598670 48 1 0 -1.362894 7.423536 2.388148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899920 0.000000 3 F 8.727517 5.419659 0.000000 4 O 4.651064 4.243907 4.788545 0.000000 5 N 5.468939 3.872574 5.517016 2.840309 0.000000 6 N 5.984270 5.181557 6.105958 3.094407 1.352232 7 N 7.657979 5.287987 5.430083 4.454977 2.190501 8 N 2.553320 5.243053 7.424745 2.768525 4.370407 9 N 9.349427 12.644605 13.137285 8.987709 10.100216 10 C 7.260963 5.823968 6.008878 4.044483 2.083243 11 C 6.608340 3.982789 5.083799 3.770217 1.344628 12 C 4.095758 3.021888 5.801199 2.419254 1.447034 13 C 4.035382 2.884653 4.878972 1.403775 2.488186 14 C 2.848530 2.997901 5.891171 2.440809 3.845892 15 C 3.718150 3.810731 5.632524 2.951390 5.044768 16 C 1.733800 4.213774 7.179606 2.945738 4.276669 17 C 1.718290 6.315214 9.541087 4.988938 5.934747 18 C 2.539866 6.324928 8.794095 4.082490 5.337024 19 C 8.192383 11.533036 12.243029 7.958342 9.108436 20 C 3.986411 7.605969 9.487549 4.750114 6.028688 21 C 4.704837 8.678026 10.824946 6.059903 6.997618 22 C 6.079101 9.900946 11.617007 6.941189 7.896173 23 C 6.761244 10.172318 11.204383 6.743585 7.944694 24 C 6.292600 9.280469 9.918228 5.597339 7.105496 25 C 4.975581 7.967317 8.988675 4.468515 6.098925 26 C 5.263941 2.374410 3.622359 2.357767 2.979381 27 C 6.429020 3.622961 2.346722 2.644868 3.598307 28 C 7.599081 4.075525 1.344141 4.029196 4.599048 29 C 7.841487 3.614964 2.350916 4.942665 5.073472 30 C 6.920944 2.342438 3.607688 4.794668 4.652927 31 C 5.597124 1.355072 4.064876 3.684052 3.643544 32 H 8.058947 6.898876 6.640585 4.772344 3.124766 33 H 6.771350 3.358744 4.874677 4.246920 2.133572 34 H 4.134379 4.783030 5.735156 0.973789 3.225650 35 H 2.847536 2.274536 6.229381 3.356969 4.116899 36 H 2.454458 7.225651 10.619873 6.051559 6.859997 37 H 4.432773 8.680722 11.346372 6.560527 7.243687 38 H 6.778237 10.755100 12.655899 7.958128 8.734000 39 H 7.115186 9.726666 9.764440 5.786272 7.437869 40 H 4.914607 7.361990 7.996907 3.632305 5.622929 41 H 6.572205 4.511511 2.587584 2.245937 3.716739 42 H 8.875727 4.501292 2.595320 5.985938 6.035406 43 H 7.359357 2.554862 4.506132 5.764092 5.387050 44 H 4.133153 2.332360 6.141226 3.360035 2.075822 45 H 3.538628 3.866043 6.737708 2.712088 2.044539 46 H 4.209718 4.653218 5.518066 2.611995 5.165897 47 H 3.468451 4.386879 6.610235 3.936398 5.954361 48 H 4.613104 3.477452 4.914556 3.344815 5.238413 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463509 6.423260 0.000000 9 N 9.119308 11.211709 7.625022 0.000000 10 C 1.319968 1.359453 5.748520 9.900995 0.000000 11 C 2.203669 1.320927 5.644834 11.274738 2.087685 12 C 2.436566 3.601610 3.344881 9.963657 3.473485 13 C 3.302294 4.373928 2.956933 9.970908 4.272990 14 C 4.628630 5.867484 2.474808 10.038041 5.724821 15 C 5.747206 6.876458 3.182778 10.375907 6.759061 16 C 4.749445 6.432248 1.302665 8.885523 6.008326 17 C 6.071213 8.064654 2.305076 7.760395 7.389459 18 C 5.268265 7.374947 1.379602 6.862490 6.574168 19 C 8.195879 10.345150 6.482755 1.159722 9.063038 20 C 5.631834 7.859979 2.463300 5.387842 6.859834 21 C 6.515437 8.768311 3.726286 4.831170 7.705571 22 C 7.223418 9.478599 4.871049 3.508523 8.306473 23 C 7.149634 9.361649 5.079935 2.595355 8.136850 24 C 6.351255 8.513229 4.247549 3.509864 7.335782 25 C 5.541409 7.723337 2.868385 4.832662 6.656882 26 C 4.001435 4.279280 4.422363 11.313591 4.597202 27 C 4.343796 4.330992 5.190334 11.489877 4.673248 28 C 5.407693 4.864544 6.541470 12.805136 5.488131 29 C 6.101330 5.328147 7.210774 13.888569 6.167928 30 C 5.863522 5.282300 6.683043 13.752319 6.110278 31 C 4.881972 4.777102 5.351968 12.529895 5.373980 32 H 2.099048 2.151111 6.380540 9.615886 1.080750 33 H 3.231792 2.148228 6.121212 12.213025 3.147344 34 H 3.252166 4.995471 1.934763 8.132765 4.370266 35 H 5.106052 6.105095 3.316688 10.931866 6.142789 36 H 6.942046 8.962481 3.347689 7.717862 8.249487 37 H 6.879613 9.088907 4.065505 5.634825 8.095995 38 H 8.041418 10.281063 5.828100 3.490212 9.094586 39 H 6.614205 8.660506 4.887817 3.492647 7.475479 40 H 5.154984 7.220365 2.524852 5.646465 6.240605 41 H 4.134193 4.402955 4.941110 10.689937 4.475320 42 H 7.037928 6.035718 8.285584 14.891467 6.976707 43 H 6.662122 5.962763 7.441174 14.660989 6.884697 44 H 3.260861 3.971262 4.038617 10.877769 4.124568 45 H 2.517331 4.194791 2.735367 9.115623 3.752061 46 H 5.641582 6.902103 3.003007 9.652776 6.636840 47 H 6.653956 7.874209 3.486385 10.574993 7.729589 48 H 6.076763 6.861516 4.185441 11.332840 6.940298 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343314 1.553586 0.000000 14 C 4.761063 2.549751 1.563955 0.000000 15 C 5.837614 3.921413 2.559946 1.535497 0.000000 16 C 5.441427 2.967575 2.521359 1.506410 2.487574 17 C 7.218513 4.773867 4.810721 3.917152 4.684646 18 C 6.663144 4.354259 4.257294 3.669182 4.360298 19 C 10.320553 8.892723 8.892052 8.910689 9.277862 20 C 7.364722 5.317808 5.262683 4.931835 5.495661 21 C 8.333748 6.337637 6.493223 6.137937 6.787659 22 C 9.203451 7.409608 7.555661 7.334517 7.902955 23 C 9.205760 7.603733 7.590156 7.529051 7.943131 24 C 8.337574 6.779669 6.571973 6.589834 6.879528 25 C 7.374189 5.594043 5.324025 5.230306 5.568475 26 C 3.217938 2.512226 1.526222 2.538047 3.004125 27 C 3.598883 3.566867 2.532851 3.629330 3.682928 28 C 4.232852 4.701722 3.806331 4.779291 4.686416 29 C 4.541050 5.063391 4.350674 5.133839 5.128023 30 C 4.239556 4.382935 3.849012 4.427740 4.661052 31 C 3.582738 3.107834 2.563050 3.125055 3.626672 32 H 3.131149 4.459890 5.201375 6.633847 7.613422 33 H 1.080503 2.856355 3.533859 4.814184 5.835966 34 H 4.357525 2.650533 1.924608 2.493808 3.082594 35 H 4.878141 2.751529 2.166670 1.092228 2.154833 36 H 8.142979 5.731978 5.869756 4.953876 5.684593 37 H 8.572895 6.486225 6.781736 6.303526 7.067623 38 H 10.031667 8.262062 8.512141 8.264143 8.883643 39 H 8.590086 7.243202 6.917008 7.065319 7.216725 40 H 6.840588 5.127965 4.620614 4.608433 4.789490 41 H 3.899644 3.805991 2.724602 3.871227 3.833527 42 H 5.364659 6.107897 5.433513 6.185646 6.096191 43 H 4.897758 5.066031 4.698250 5.102187 5.374275 44 H 2.737972 1.090481 2.190019 2.810301 4.228794 45 H 3.309942 1.090374 2.180577 2.760249 4.196907 46 H 6.016405 4.218717 2.780142 2.168988 1.091969 47 H 6.795660 4.716253 3.511056 2.172041 1.092416 48 H 5.800364 4.242753 2.824391 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735406 6.614062 5.702773 0.000000 20 C 3.596512 2.537575 1.474736 4.228122 0.000000 21 C 4.717050 3.035007 2.503598 3.719812 1.400103 22 C 5.972992 4.411787 3.775535 2.453636 2.420829 23 C 6.316694 5.203016 4.267147 1.435634 2.792488 24 C 5.538190 4.939117 3.764695 2.454220 2.420797 25 C 4.155487 3.756471 2.486749 3.720701 1.399683 26 C 3.866612 6.243179 5.749877 10.263721 6.751845 27 C 4.882787 7.242286 6.557761 10.505670 7.368155 28 C 6.138537 8.535948 7.911782 11.842136 8.749792 29 C 6.585625 8.990987 8.552683 12.886068 9.541925 30 C 5.873681 8.212568 7.955525 12.698465 9.081166 31 C 4.527070 6.846633 6.598054 11.454772 7.748057 32 H 6.802799 8.005316 7.101881 8.873134 7.178140 33 H 5.698871 7.611657 7.191976 11.227937 8.045568 34 H 2.460203 4.202806 3.182931 7.075771 3.778204 35 H 2.119956 4.266538 4.328863 9.791093 5.699073 36 H 3.490068 1.079748 2.208443 6.611022 2.939617 37 H 4.822920 2.753724 2.729042 4.585020 2.160864 38 H 6.859962 5.077696 4.648960 2.674671 3.403797 39 H 6.179714 5.875571 4.633400 2.675693 3.403840 40 H 3.777651 4.022559 2.686044 4.594348 2.150580 41 H 4.905035 7.145906 6.287206 9.748812 6.910648 42 H 7.650941 10.058863 9.630630 13.905053 10.613963 43 H 6.516825 8.770547 8.654112 13.589161 9.854768 44 H 3.358766 5.097520 4.952795 9.790368 6.060775 45 H 2.576696 3.927781 3.506632 8.031634 4.421956 46 H 2.771951 4.807616 4.203918 8.591807 5.104244 47 H 2.697758 4.501678 4.416734 9.467355 5.611220 48 H 3.440289 5.716855 5.413117 10.250983 6.539238 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007722 9.045043 9.002072 7.908968 6.706091 27 C 8.682582 9.585809 9.343929 8.138454 7.062324 28 C 10.065796 10.969278 10.704884 9.479416 8.427514 29 C 10.820277 11.823428 11.686055 10.516183 9.382846 30 C 10.294245 11.397779 11.422884 10.347104 9.124375 31 C 8.937392 10.065216 10.150207 9.124859 7.869881 32 H 7.933990 8.366343 8.091675 7.344547 6.857608 33 H 9.044096 10.000923 10.060919 9.174056 8.127612 34 H 5.096704 5.982572 5.822325 4.712967 3.531782 35 H 6.793287 8.061556 8.386360 7.535071 6.162635 36 H 2.942412 4.261607 5.272023 5.280609 4.280607 37 H 1.084462 2.133574 3.385828 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391064 2.142752 1.083570 41 H 8.243827 9.032147 8.658295 7.400091 6.425752 42 H 11.898369 12.890426 12.725157 11.535702 10.424216 43 H 11.020685 12.176382 12.284972 11.255658 10.000232 44 H 6.998097 8.150587 8.471365 7.718930 6.494566 45 H 5.340380 6.428724 6.725355 6.024588 4.850986 46 H 6.463023 7.449947 7.320321 6.160266 4.928899 47 H 6.816727 7.973826 8.116448 7.143493 5.827411 48 H 7.844769 8.946904 8.939116 7.825563 6.543413 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393899 1.384247 32 H 5.569026 5.504502 6.286960 7.056203 7.107695 33 H 3.042089 3.525282 3.900264 3.889603 3.446307 34 H 3.197065 3.608707 4.993197 5.876813 5.635319 35 H 2.757494 4.039224 4.997816 5.054431 4.098318 36 H 7.296721 8.317397 9.605970 10.030516 9.207546 37 H 8.305221 9.120671 10.489319 11.129271 10.478942 38 H 10.016292 10.601809 11.986086 12.810031 12.338663 39 H 8.136848 8.182093 9.470282 10.599987 10.572417 40 H 5.901608 6.143134 7.486739 8.491131 8.323715 41 H 2.145775 1.081632 2.146208 3.402929 3.867557 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409950 3.868945 3.377690 2.162440 1.083413 44 H 2.749628 3.988854 4.923833 4.982587 4.054671 45 H 3.461236 4.469562 5.690299 6.120797 5.429626 46 H 3.332302 3.678641 4.771947 5.477847 5.250102 47 H 4.010973 4.743618 5.668202 5.992043 5.428102 48 H 2.669217 3.205918 3.957824 4.273109 3.878585 31 32 33 34 35 31 C 0.000000 32 H 6.412138 0.000000 33 H 2.986759 4.162024 0.000000 34 H 4.435334 5.005930 4.923269 0.000000 35 H 2.822688 7.125950 4.725427 3.495775 0.000000 36 H 7.844055 8.817858 8.541743 5.242700 5.211694 37 H 9.100148 8.391373 9.217670 5.626988 6.805712 38 H 10.991577 9.111894 10.833783 7.003205 8.928571 39 H 9.426382 7.393555 9.452156 4.998796 8.072902 40 H 7.127056 6.506793 7.553161 2.756904 5.623715 41 H 3.366901 5.161837 4.103416 3.168198 4.521878 42 H 3.386795 7.816451 4.651716 6.930080 6.061908 43 H 2.135448 7.901045 3.968659 6.556969 4.570899 44 H 2.818300 5.160006 2.703246 3.631390 2.566306 45 H 4.112556 4.600464 3.799750 2.536936 3.068868 46 H 4.259887 7.383617 6.171619 2.653764 3.061275 47 H 4.434647 8.582879 6.759363 3.896680 2.513797 48 H 3.079044 7.835402 5.638522 3.748031 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336615 0.000000 38 H 4.727049 2.458060 0.000000 39 H 6.291071 4.956792 4.302383 0.000000 40 H 4.746648 4.297492 4.956272 2.472723 0.000000 41 H 8.221639 8.793482 10.070450 7.341198 5.461845 42 H 11.094485 12.212360 13.881496 11.578849 9.512848 43 H 9.716352 11.121558 13.085421 11.533478 9.241234 44 H 5.987821 7.000911 8.947005 8.243647 6.076250 45 H 4.833513 5.444975 7.240920 6.599626 4.560003 46 H 5.818579 6.900630 8.477168 6.381455 4.041120 47 H 5.393725 7.007617 8.908083 7.554430 5.156235 48 H 6.714693 8.126295 9.937621 8.086873 5.700800 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950553 2.519188 0.000000 44 H 4.471389 5.979410 4.534682 0.000000 45 H 4.538837 7.175902 6.085584 1.772361 0.000000 46 H 3.518018 6.438074 6.084758 4.762072 4.408656 47 H 4.912237 6.911909 6.008890 4.910538 4.851413 48 H 3.563475 5.174678 4.577230 4.425578 4.754901 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321108 0.0729818 0.0655299 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5295070508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4870529734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000017 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 3040 2470. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 4 cycles NFock= 4 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 -0.000000059 0.000001538 0.000000883 2 9 0.000000462 0.000001588 0.000001146 3 9 -0.000001171 -0.000000070 -0.000000466 4 8 -0.000000390 -0.000000186 -0.000000197 5 7 0.000001490 -0.000000284 0.000000083 6 7 0.000001384 -0.000000972 -0.000000085 7 7 0.000001461 -0.000001127 -0.000000043 8 7 -0.000000393 0.000000112 0.000000127 9 7 0.000000064 -0.000003032 -0.000001697 10 6 0.000001977 -0.000001481 -0.000000159 11 6 0.000001559 -0.000000279 0.000000236 12 6 0.000000431 0.000000220 0.000000536 13 6 -0.000000081 0.000000263 0.000000317 14 6 -0.000000405 0.000001419 0.000000477 15 6 -0.000001292 0.000001366 0.000000216 16 6 -0.000000006 0.000000915 0.000000564 17 6 0.000000135 0.000000839 0.000000589 18 6 0.000000077 0.000000286 0.000000038 19 6 -0.000000639 -0.000002283 -0.000001776 20 6 0.000000000 -0.000000546 -0.000000316 21 6 0.000000316 -0.000000682 -0.000000178 22 6 0.000000383 -0.000001258 -0.000000543 23 6 -0.000000121 -0.000001829 -0.000001007 24 6 -0.000000503 -0.000001683 -0.000001201 25 6 -0.000000513 -0.000000831 -0.000000813 26 6 -0.000000402 0.000000642 0.000000277 27 6 -0.000000670 0.000000164 -0.000000209 28 6 -0.000000749 0.000000244 -0.000000039 29 6 -0.000000556 0.000000956 0.000000306 30 6 -0.000000244 0.000001456 0.000000863 31 6 -0.000000113 0.000001219 0.000000784 32 1 0.000001954 -0.000002060 -0.000000544 33 1 0.000001482 0.000000056 0.000000629 34 1 -0.000000444 -0.000000233 -0.000000354 35 1 -0.000000127 0.000001584 0.000000796 36 1 0.000000253 0.000001008 0.000000735 37 1 0.000000721 -0.000000197 0.000000143 38 1 0.000000615 -0.000001371 -0.000000617 39 1 -0.000000930 -0.000002078 -0.000001555 40 1 -0.000000842 -0.000000926 -0.000000782 41 1 -0.000000864 -0.000000242 -0.000000549 42 1 -0.000000674 0.000001127 0.000000367 43 1 0.000000051 0.000001931 0.000001121 44 1 0.000001193 0.000000716 0.000000932 45 1 0.000001068 0.000000197 0.000000329 46 1 -0.000001663 0.000000751 -0.000000102 47 1 -0.000001688 0.000001633 0.000000414 48 1 -0.000001539 0.000001420 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003032 RMS 0.000000960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000343 RMS 0.000000070 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= -3.76D-10 DEPred=-2.37D-10 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00000 0.00011 0.00128 0.00420 0.00456 Eigenvalues --- 0.00762 0.00890 0.01151 0.01196 0.01321 Eigenvalues --- 0.01552 0.01688 0.01792 0.01877 0.01900 Eigenvalues --- 0.02044 0.02068 0.02092 0.02117 0.02162 Eigenvalues --- 0.02187 0.02205 0.02221 0.02262 0.02329 Eigenvalues --- 0.02366 0.02383 0.02550 0.02738 0.02766 Eigenvalues --- 0.02941 0.03186 0.03571 0.03927 0.04254 Eigenvalues --- 0.04646 0.04829 0.05110 0.05298 0.05468 Eigenvalues --- 0.05510 0.05605 0.06151 0.06759 0.07340 Eigenvalues --- 0.07924 0.08380 0.09144 0.10143 0.10442 Eigenvalues --- 0.11735 0.11862 0.13617 0.14041 0.14304 Eigenvalues --- 0.15187 0.15317 0.15557 0.15670 0.15801 Eigenvalues --- 0.15853 0.15970 0.16035 0.16101 0.16400 Eigenvalues --- 0.16487 0.17373 0.18602 0.19421 0.19573 Eigenvalues --- 0.21069 0.21609 0.21863 0.22241 0.22658 Eigenvalues --- 0.22945 0.23414 0.23632 0.23883 0.24293 Eigenvalues --- 0.24980 0.25527 0.26085 0.26849 0.27332 Eigenvalues --- 0.28636 0.29090 0.29797 0.30272 0.30758 Eigenvalues --- 0.31482 0.32471 0.33506 0.34190 0.34409 Eigenvalues --- 0.34566 0.34838 0.34929 0.35246 0.35364 Eigenvalues --- 0.35461 0.35534 0.35559 0.35606 0.35690 Eigenvalues --- 0.35780 0.35823 0.36191 0.36397 0.36673 Eigenvalues --- 0.37538 0.38290 0.39143 0.39527 0.41622 Eigenvalues --- 0.42512 0.42821 0.43732 0.44419 0.44560 Eigenvalues --- 0.45549 0.45893 0.46962 0.47211 0.47602 Eigenvalues --- 0.48382 0.48841 0.49528 0.50024 0.50563 Eigenvalues --- 0.51810 0.53291 0.55051 0.56046 0.59653 Eigenvalues --- 0.62596 0.66471 1.26950 Eigenvalue 1 is 2.72D-09 Eigenvector: D89 D55 D56 D54 D58 1 -0.23559 0.20234 0.19764 0.19197 0.18762 D63 D59 D57 D61 D93 1 -0.18637 0.18293 0.17725 0.17714 0.17623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 113 112 111 110 109 RFO step: Lambda=-2.42040822D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.66563 0.02639 0.39169 -0.05606 -0.02765 Iteration 1 RMS(Cart)= 0.00006689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00001 0.00001 3.27642 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00001 0.00001 2.65276 R6 1.84019 0.00000 0.00000 0.00001 0.00001 1.84020 R7 2.55535 0.00000 0.00000 0.00001 0.00001 2.55536 R8 2.54098 0.00000 0.00000 0.00001 0.00001 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 -0.00001 -0.00001 2.46167 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19155 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00001 0.00001 2.04186 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93586 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95545 0.00000 0.00000 -0.00001 -0.00001 2.95544 R22 2.88414 0.00000 0.00000 -0.00001 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00001 0.00001 2.84671 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00001 0.00001 2.71296 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04933 R37 2.64477 0.00000 0.00000 0.00001 0.00001 2.64478 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00001 0.00001 2.64372 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 -0.00001 -0.00001 2.63584 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56307 A2 1.86213 0.00000 0.00000 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-3.13976 0.00000 0.00000 0.00001 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-1.307801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992417 7.926333 6.674531 2 9 0 -2.012791 10.810191 2.836148 3 9 0 2.405748 9.478002 -0.005415 4 8 0 1.073131 8.394346 4.464475 5 7 0 1.118336 11.165240 5.087043 6 7 0 2.145333 10.902081 5.926428 7 7 0 2.710315 12.537663 4.470299 8 7 0 -0.510303 7.358217 6.485303 9 7 0 3.788368 4.284573 11.982133 10 6 0 3.071043 11.749585 5.517637 11 6 0 1.475726 12.135555 4.227510 12 6 0 -0.105494 10.395161 5.143012 13 6 0 -0.065170 9.168712 4.190210 14 6 0 -1.364620 8.317181 4.369827 15 6 0 -1.370839 7.101502 3.431831 16 6 0 -1.497912 7.857754 5.798267 17 6 0 -2.208657 7.236114 8.039026 18 6 0 -0.890102 7.008169 7.764568 19 6 0 2.997661 4.747239 11.271026 20 6 0 0.110565 6.431290 8.681480 21 6 0 -0.107763 6.401571 10.064138 22 6 0 0.833152 5.847171 10.916900 23 6 0 2.017953 5.319263 10.391241 24 6 0 2.251936 5.351778 9.012335 25 6 0 1.301681 5.904986 8.168289 26 6 0 0.058997 9.653563 2.748389 27 6 0 1.184440 9.329467 1.992949 28 6 0 1.307982 9.805386 0.697757 29 6 0 0.345659 10.605320 0.104171 30 6 0 -0.782781 10.935010 0.846547 31 6 0 -0.904562 10.458171 2.140353 32 1 0 4.038687 11.805632 5.995698 33 1 0 0.813960 12.512965 3.461273 34 1 0 0.913054 7.954411 5.318351 35 1 0 -2.220368 8.953375 4.133365 36 1 0 -2.756972 7.022463 8.944318 37 1 0 -1.010943 6.829499 10.485086 38 1 0 0.658746 5.829560 11.986519 39 1 0 3.171129 4.943425 8.608167 40 1 0 1.476922 5.926825 7.099207 41 1 0 1.959524 8.711229 2.425331 42 1 0 0.477300 10.960335 -0.910658 43 1 0 -1.567594 11.557603 0.433959 44 1 0 -0.945249 11.045656 4.896407 45 1 0 -0.213881 10.059799 6.174853 46 1 0 -0.489650 6.482525 3.612862 47 1 0 -2.265687 6.497523 3.598663 48 1 0 -1.362958 7.423588 2.388146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899948 0.000000 3 F 8.727516 5.419658 0.000000 4 O 4.651028 4.243898 4.788537 0.000000 5 N 5.468906 3.872537 5.517003 2.840333 0.000000 6 N 5.984247 5.181531 6.105946 3.094457 1.352236 7 N 7.657948 5.287943 5.430129 4.455052 2.190505 8 N 2.553322 5.243084 7.424706 2.768497 4.370472 9 N 9.349444 12.644611 13.137147 8.987655 10.100244 10 C 7.260937 5.823934 6.008895 4.044556 2.083251 11 C 6.608310 3.982741 5.083816 3.770262 1.344631 12 C 4.095728 3.021863 5.801191 2.419262 1.447037 13 C 4.035360 2.884643 4.878972 1.403778 2.488197 14 C 2.848534 2.997899 5.891173 2.440808 3.845896 15 C 3.718194 3.810685 5.632497 2.951404 5.044769 16 C 1.733807 4.213803 7.179588 2.945708 4.276688 17 C 1.718292 6.315246 9.541059 4.988892 5.934738 18 C 2.539869 6.324961 8.794051 4.082448 5.337060 19 C 8.192401 11.533047 12.242899 7.958287 9.108471 20 C 3.986414 7.606006 9.487489 4.750079 6.028754 21 C 4.704845 8.678070 10.824881 6.059859 6.997667 22 C 6.079111 9.900986 11.616925 6.941144 7.896229 23 C 6.761253 10.172346 11.204282 6.743544 7.944764 24 C 6.292606 9.280488 9.918124 5.597306 7.105583 25 C 4.975584 7.967339 8.988595 4.468489 6.099014 26 C 5.263938 2.374404 3.622361 2.357763 2.979374 27 C 6.429007 3.622956 2.346724 2.644860 3.598312 28 C 7.599086 4.075522 1.344143 4.029187 4.599021 29 C 7.841515 3.614963 2.350919 4.942658 5.073416 30 C 6.920985 2.342438 3.607690 4.794662 4.652855 31 C 5.597153 1.355072 4.064874 3.684045 3.643493 32 H 8.058921 6.898844 6.640610 4.772426 3.124773 33 H 6.771316 3.358681 4.874702 4.246953 2.133573 34 H 4.134334 4.783031 5.735150 0.973793 3.225689 35 H 2.847525 2.274561 6.229420 3.356974 4.116891 36 H 2.454455 7.225679 10.619843 6.051508 6.859970 37 H 4.432788 8.680776 11.346319 6.560478 7.243712 38 H 6.778249 10.755142 12.655813 7.958077 8.734042 39 H 7.115194 9.726673 9.764321 5.786245 7.437961 40 H 4.914608 7.362000 7.996826 3.632289 5.623023 41 H 6.572175 4.511508 2.587582 2.245934 3.716783 42 H 8.875764 4.501294 2.595321 5.985930 6.035339 43 H 7.359415 2.554865 4.506134 5.764086 5.386962 44 H 4.133134 2.332329 6.141219 3.360039 2.075819 45 H 3.538590 3.866021 6.737704 2.712108 2.044537 46 H 4.209779 4.653164 5.517983 2.612009 5.165913 47 H 3.468516 4.386855 6.610214 3.936403 5.954366 48 H 4.613132 3.477366 4.914559 3.344853 5.238399 6 7 8 9 10 6 N 0.000000 7 N 2.261558 0.000000 8 N 4.463600 6.423340 0.000000 9 N 9.119350 11.211750 7.625025 0.000000 10 C 1.319967 1.359451 5.748612 9.901044 0.000000 11 C 2.203668 1.320927 5.644900 11.274768 2.087687 12 C 2.436581 3.601616 3.344944 9.963685 3.473499 13 C 3.302324 4.373969 2.956939 9.970890 4.273032 14 C 4.628659 5.867509 2.474815 10.038049 5.724856 15 C 5.747250 6.876488 3.182784 10.375942 6.759111 16 C 4.749483 6.432280 1.302662 8.885527 6.008366 17 C 6.071211 8.064646 2.305074 7.760412 7.389455 18 C 5.268318 7.374993 1.379601 6.862501 6.574222 19 C 8.195930 10.345199 6.482758 1.159721 9.063096 20 C 5.631924 7.860060 2.463303 5.387851 6.859927 21 C 6.515495 8.768365 3.726294 4.831172 7.705630 22 C 7.223486 9.478665 4.871055 3.508524 8.306545 23 C 7.149730 9.361742 5.079937 2.595360 8.136956 24 C 6.351382 8.513351 4.247546 3.509879 7.335925 25 C 5.541539 7.723457 2.868381 4.832676 6.657022 26 C 4.001441 4.279310 4.422358 11.313545 4.597224 27 C 4.343810 4.331060 5.190302 11.489787 4.673293 28 C 5.407670 4.864560 6.541444 12.805032 5.488127 29 C 6.101276 5.328098 7.210770 13.888487 6.167875 30 C 5.863457 5.282215 6.683058 13.752272 6.110203 31 C 4.881934 4.777057 5.351986 12.529866 5.373940 32 H 2.099046 2.151112 6.380638 9.615945 1.080749 33 H 3.231794 2.148234 6.121263 12.213050 3.147349 34 H 3.252234 4.995552 1.934728 8.132720 4.370352 35 H 5.106062 6.105103 3.316695 10.931870 6.142803 36 H 6.942023 8.962450 3.347686 7.717891 8.249459 37 H 6.879634 9.088925 4.065519 5.634819 8.096012 38 H 8.041462 10.281106 5.828108 3.490206 9.094631 39 H 6.614345 8.660644 4.887813 3.492667 7.475641 40 H 5.155130 7.220499 2.524842 5.646480 6.240763 41 H 4.134252 4.403087 4.941060 10.689828 4.475427 42 H 7.037860 6.035646 8.285581 14.891374 6.976632 43 H 6.662038 5.962640 7.441202 14.660956 6.884592 44 H 3.260866 3.971247 4.038685 10.877816 4.124565 45 H 2.517348 4.194787 2.735470 9.115687 3.752071 46 H 5.641649 6.902150 3.003029 9.652830 6.636914 47 H 6.654000 7.874239 3.486382 10.575032 7.729638 48 H 6.076797 6.861536 4.185450 11.332880 6.940341 11 12 13 14 15 11 C 0.000000 12 C 2.523365 0.000000 13 C 3.343338 1.553588 0.000000 14 C 4.761071 2.549748 1.563949 0.000000 15 C 5.837613 3.921407 2.559935 1.535497 0.000000 16 C 5.441450 2.967596 2.521350 1.506413 2.487586 17 C 7.218507 4.773863 4.810701 3.917157 4.684688 18 C 6.663183 4.354294 4.257287 3.669189 4.360324 19 C 10.320591 8.892757 8.892036 8.910697 9.277893 20 C 7.364791 5.317867 5.262686 4.931846 5.495685 21 C 8.333800 6.337684 6.493220 6.137950 6.787692 22 C 9.203511 7.409659 7.555659 7.334529 7.902985 23 C 9.205836 7.603793 7.590154 7.529060 7.943152 24 C 8.337666 6.779738 6.571975 6.589838 6.879539 25 C 7.374281 5.594114 5.324031 5.230312 5.568487 26 C 3.217950 2.512219 1.526220 2.538043 3.004088 27 C 3.598922 3.566866 2.532849 3.629322 3.682888 28 C 4.232845 4.701706 3.806328 4.779294 4.686388 29 C 4.540991 5.063362 4.350671 5.133854 5.128005 30 C 4.239466 4.382895 3.849007 4.427761 4.661040 31 C 3.582682 3.107804 2.563045 3.125068 3.626646 32 H 3.131151 4.459904 5.201421 6.633889 7.613490 33 H 1.080506 2.856350 3.533872 4.814175 5.835936 34 H 4.357579 2.650556 1.924617 2.493812 3.082625 35 H 4.878138 2.751513 2.166674 1.092228 2.154828 36 H 8.142955 5.731959 5.869729 4.953878 5.684639 37 H 8.572923 6.486257 6.781730 6.303545 7.067667 38 H 10.031712 8.262104 8.512134 8.264155 8.883678 39 H 8.590184 7.243271 6.917010 7.065322 7.216732 40 H 6.840685 5.128037 4.620622 4.608436 4.789494 41 H 3.899733 3.806011 2.724606 3.871211 3.833482 42 H 5.364584 6.107863 5.433511 6.185665 6.096181 43 H 4.897638 5.065984 4.698245 5.102215 5.374272 44 H 2.737959 1.090479 2.190016 2.810291 4.228766 45 H 3.309936 1.090372 2.180587 2.760261 4.196933 46 H 6.016414 4.218727 2.780129 2.168993 1.091969 47 H 6.795662 4.716252 3.511047 2.172043 1.092418 48 H 5.800346 4.242729 2.824384 2.173838 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431583 0.000000 18 C 2.226560 1.365969 0.000000 19 C 7.735410 6.614081 5.702784 0.000000 20 C 3.596515 2.537574 1.474738 4.228131 0.000000 21 C 4.717059 3.035012 2.503605 3.719818 1.400105 22 C 5.972999 4.411794 3.775542 2.453641 2.420832 23 C 6.316697 5.203024 4.267153 1.435639 2.792492 24 C 5.538187 4.939123 3.764698 2.454232 2.420801 25 C 4.155482 3.756472 2.486748 3.720712 1.399685 26 C 3.866607 6.243168 5.749865 10.263678 6.751835 27 C 4.882766 7.242256 6.557723 10.505584 7.368113 28 C 6.138527 8.535932 7.911752 11.842038 8.749752 29 C 6.585636 8.990995 8.552677 12.885995 9.541909 30 C 5.873708 8.212594 7.955540 12.698425 9.081175 31 C 4.527093 6.846653 6.598069 11.454749 7.748071 32 H 6.802842 8.005310 7.101938 8.873203 7.178240 33 H 5.698884 7.611648 7.192006 11.227968 8.045626 34 H 2.460167 4.202749 3.182880 7.075724 3.778164 35 H 2.119959 4.266533 4.328864 9.791098 5.699080 36 H 3.490069 1.079746 2.208442 6.611052 2.939616 37 H 4.822937 2.753736 2.729056 4.585021 2.160867 38 H 6.859972 5.077706 4.648970 2.674672 3.403801 39 H 6.179709 5.875580 4.633403 2.675705 3.403846 40 H 3.777641 4.022560 2.686040 4.594359 2.150582 41 H 4.904996 7.145857 6.287149 9.748706 6.910584 42 H 7.650957 10.058877 9.630625 13.904970 10.613946 43 H 6.516866 8.770591 8.654142 13.589136 9.854792 44 H 3.358795 5.097534 4.952846 9.790421 6.060849 45 H 2.576734 3.927782 3.506696 8.031704 4.422050 46 H 2.771974 4.807682 4.203965 8.591858 5.104289 47 H 2.697770 4.501732 4.416759 9.467390 5.611238 48 H 3.440296 5.716887 5.413139 10.251019 6.539264 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407707 1.399556 0.000000 24 C 2.788643 2.426052 1.398995 0.000000 25 C 2.413995 2.788857 2.407827 1.386159 0.000000 26 C 8.007712 9.045027 9.002047 7.908942 6.706073 27 C 8.682538 9.585755 9.343864 8.138387 7.062269 28 C 10.065753 10.969221 10.704812 9.479340 8.427456 29 C 10.820261 11.823398 11.686008 10.516130 9.382810 30 C 10.294256 11.397779 11.422868 10.347081 9.124365 31 C 8.937408 10.065225 10.150203 9.124849 7.869881 32 H 7.934049 8.366419 8.091796 7.344714 6.857768 33 H 9.044143 10.000978 10.060984 9.174130 8.127685 34 H 5.096653 5.982524 5.822287 4.712942 3.531759 35 H 6.793296 8.061565 8.386366 7.535074 6.162639 36 H 2.942416 4.261617 5.272038 5.280622 4.280612 37 H 1.084460 2.133570 3.385828 3.872858 3.401544 38 H 2.147156 1.083888 2.157025 3.407682 3.872716 39 H 3.872619 3.407807 2.156485 1.083984 2.147773 40 H 3.395206 3.872411 3.391067 2.142751 1.083570 41 H 8.243760 9.032071 8.658209 7.400003 6.425678 42 H 11.898351 12.890392 12.725102 11.535642 10.424176 43 H 11.020714 12.176399 12.284971 11.255648 10.000235 44 H 6.998167 8.150662 8.471442 7.719009 6.494643 45 H 5.340453 6.428805 6.725451 6.024701 4.851102 46 H 6.463076 7.449997 7.320360 6.160291 4.928929 47 H 6.816760 7.973855 8.116464 7.143493 5.827410 48 H 7.844800 8.946934 8.939143 7.825582 6.543433 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405848 1.385382 0.000000 29 C 2.824873 2.428752 1.385029 0.000000 30 C 2.442887 2.786030 2.381067 1.390394 0.000000 31 C 1.394829 2.378997 2.720765 2.393897 1.384247 32 H 5.569053 5.504555 6.286963 7.056153 7.107622 33 H 3.042097 3.525321 3.900264 3.889544 3.446203 34 H 3.197067 3.608702 4.993192 5.876813 5.635322 35 H 2.757521 4.039250 4.997857 5.054485 4.098378 36 H 7.296705 8.317363 9.605950 10.030523 9.207570 37 H 8.305215 9.120633 10.489286 11.129267 10.478965 38 H 10.016274 10.601752 11.986027 12.810000 12.338663 39 H 8.136815 8.182017 9.470193 10.599919 10.572381 40 H 5.901585 6.143077 7.486678 8.491090 8.323697 41 H 2.145778 1.081632 2.146205 3.402928 3.867557 42 H 3.907845 3.404513 2.147309 1.083163 2.162455 43 H 3.409950 3.868945 3.377691 2.162439 1.083413 44 H 2.749621 3.988853 4.923818 4.982556 4.054628 45 H 3.461235 4.469565 5.690287 6.120773 5.429594 46 H 3.332238 3.678557 4.771868 5.477782 5.250052 47 H 4.010949 4.743585 5.668185 5.992045 5.428116 48 H 2.669180 3.205900 3.957815 4.273094 3.878559 31 32 33 34 35 31 C 0.000000 32 H 6.412102 0.000000 33 H 2.986691 4.162030 0.000000 34 H 4.435337 5.006025 4.923309 0.000000 35 H 2.822739 7.125968 4.725413 3.495776 0.000000 36 H 7.844071 8.817826 8.541718 5.242638 5.211683 37 H 9.100173 8.391381 9.217701 5.626930 6.805727 38 H 10.991586 9.111936 10.833827 7.003151 8.928580 39 H 9.426362 7.393750 9.452232 4.998783 8.072904 40 H 7.127047 6.506977 7.553233 2.756901 5.623716 41 H 3.366899 5.161954 4.103497 3.168192 4.521893 42 H 3.386794 7.816377 4.651643 6.930080 6.061969 43 H 2.135449 7.900940 3.968520 6.556973 4.570965 44 H 2.818267 5.160002 2.703224 3.631407 2.566281 45 H 4.112533 4.600475 3.799736 2.536974 3.068849 46 H 4.259836 7.383713 6.171595 2.653812 3.061275 47 H 4.434644 8.582945 6.759337 3.896697 2.513796 48 H 3.078998 7.835465 5.638469 3.748080 2.474104 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.727064 2.458057 0.000000 39 H 6.291088 4.956797 4.302391 0.000000 40 H 4.746653 4.297496 4.956278 2.472726 0.000000 41 H 8.221585 8.793420 10.070371 7.341103 5.461770 42 H 11.094498 12.212356 13.881460 11.578771 9.512802 43 H 9.716395 11.121600 13.085439 11.533453 9.241227 44 H 5.987821 7.000973 8.947074 8.243721 6.076320 45 H 4.833494 5.445021 7.240985 6.599742 4.560123 46 H 5.818651 6.900695 8.477223 6.381473 4.041140 47 H 5.393789 7.007668 8.908121 7.554424 5.156223 48 H 6.714728 8.126333 9.937655 8.086891 5.700817 41 42 43 44 45 41 H 0.000000 42 H 4.287690 0.000000 43 H 4.950553 2.519189 0.000000 44 H 4.471406 5.979375 4.534628 0.000000 45 H 4.538860 7.175873 6.085542 1.772353 0.000000 46 H 3.517927 6.438013 6.084719 4.762061 4.408712 47 H 4.912190 6.911920 6.008918 4.910520 4.851441 48 H 3.563466 5.174672 4.577205 4.425521 4.754907 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321076 0.0729817 0.0655302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5273742917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4849202264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000016 -0.000011 0.000019 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1.04D-14 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3050 2948. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2706 2641. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000002679 0.000000950 0.000000272 2 9 0.000000618 0.000003054 0.000001363 3 9 -0.000002877 0.000000417 0.000000639 4 8 -0.000001947 0.000000316 0.000002311 5 7 0.000006569 0.000002173 -0.000000986 6 7 -0.000002136 -0.000004166 0.000000582 7 7 0.000001290 -0.000001612 -0.000003524 8 7 0.000002254 0.000000476 0.000000364 9 7 0.000002084 -0.000001989 -0.000000732 10 6 -0.000001049 -0.000001126 0.000000199 11 6 -0.000000839 0.000000061 0.000001733 12 6 0.000002849 0.000000283 0.000000034 13 6 0.000003540 0.000001287 0.000001230 14 6 -0.000000275 -0.000002424 0.000002116 15 6 -0.000002918 -0.000000160 0.000000852 16 6 -0.000005457 0.000002917 -0.000000043 17 6 -0.000000383 0.000001827 -0.000001672 18 6 -0.000000639 -0.000001253 0.000002537 19 6 -0.000007217 -0.000005351 -0.000005849 20 6 0.000001760 0.000000434 -0.000000619 21 6 0.000001319 -0.000002006 -0.000001504 22 6 0.000003752 -0.000001918 -0.000003048 23 6 0.000002230 0.000002075 -0.000001105 24 6 -0.000001910 -0.000000856 0.000003369 25 6 -0.000000556 -0.000001702 0.000000704 26 6 0.000002195 0.000001221 0.000000473 27 6 0.000000683 0.000000264 -0.000000749 28 6 -0.000001080 -0.000000111 -0.000002138 29 6 0.000001816 0.000001499 0.000001070 30 6 -0.000000194 0.000000673 -0.000000253 31 6 -0.000003607 0.000001077 0.000000053 32 1 0.000002213 -0.000002094 -0.000000646 33 1 0.000003234 -0.000000167 0.000001832 34 1 -0.000000550 0.000000771 -0.000003406 35 1 0.000000390 0.000002392 0.000000992 36 1 -0.000000265 0.000000367 0.000002282 37 1 -0.000000773 -0.000000198 -0.000000109 38 1 0.000000665 -0.000001157 -0.000001026 39 1 -0.000001499 -0.000001749 -0.000001461 40 1 -0.000001275 -0.000001377 -0.000000982 41 1 -0.000001034 0.000000278 -0.000000138 42 1 -0.000000983 0.000000974 0.000000621 43 1 -0.000000335 0.000001679 0.000001154 44 1 0.000000733 0.000001234 0.000000626 45 1 0.000001092 -0.000001810 0.000001695 46 1 -0.000001582 0.000001224 0.000000298 47 1 -0.000001019 0.000002095 0.000000431 48 1 -0.000001564 0.000001206 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007217 RMS 0.000001965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004959 RMS 0.000001080 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= 1.35D-09 DEPred=-1.31D-11 R=-1.04D+02 Trust test=-1.04D+02 RLast= 2.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00000 0.00015 0.00153 0.00428 0.00494 Eigenvalues --- 0.00696 0.00921 0.01033 0.01169 0.01421 Eigenvalues --- 0.01528 0.01610 0.01813 0.01888 0.02028 Eigenvalues --- 0.02040 0.02053 0.02086 0.02143 0.02162 Eigenvalues --- 0.02193 0.02209 0.02233 0.02263 0.02271 Eigenvalues --- 0.02348 0.02459 0.02507 0.02576 0.02726 Eigenvalues --- 0.02931 0.03053 0.03347 0.03712 0.04103 Eigenvalues --- 0.04627 0.04657 0.05138 0.05374 0.05393 Eigenvalues --- 0.05527 0.05700 0.05950 0.06770 0.07143 Eigenvalues --- 0.07542 0.08060 0.09130 0.09897 0.10862 Eigenvalues --- 0.11390 0.11897 0.13347 0.13982 0.14170 Eigenvalues --- 0.15085 0.15420 0.15560 0.15673 0.15795 Eigenvalues --- 0.15875 0.15971 0.16040 0.16157 0.16424 Eigenvalues --- 0.16436 0.17475 0.18110 0.19480 0.19612 Eigenvalues --- 0.21167 0.21409 0.21690 0.22344 0.22543 Eigenvalues --- 0.22896 0.23373 0.23615 0.23899 0.24385 Eigenvalues --- 0.25082 0.25314 0.25833 0.26897 0.27451 Eigenvalues --- 0.28249 0.28872 0.29567 0.29663 0.30724 Eigenvalues --- 0.31227 0.32607 0.33619 0.33989 0.34340 Eigenvalues --- 0.34617 0.34751 0.34930 0.35108 0.35340 Eigenvalues --- 0.35464 0.35505 0.35569 0.35606 0.35684 Eigenvalues --- 0.35730 0.35908 0.36101 0.36267 0.36642 Eigenvalues --- 0.37505 0.37950 0.38535 0.39496 0.40917 Eigenvalues --- 0.42504 0.42940 0.43865 0.44093 0.44990 Eigenvalues --- 0.45572 0.45982 0.46781 0.47177 0.47651 Eigenvalues --- 0.48629 0.49004 0.49170 0.49826 0.50526 Eigenvalues --- 0.51848 0.52460 0.54529 0.55485 0.59937 Eigenvalues --- 0.61951 0.67692 1.26657 Eigenvalue 1 is 3.39D-09 Eigenvector: D55 D56 D54 D58 D59 1 -0.28192 -0.27928 -0.27450 -0.24539 -0.24275 D61 D57 D62 D60 D15 1 -0.24056 -0.23798 -0.23792 -0.23315 -0.14022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 114 113 112 111 110 RFO step: Lambda=-6.03523388D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00856 0.68996 0.02707 0.25110 0.02330 Iteration 1 RMS(Cart)= 0.00006905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27642 0.00000 -0.00001 0.00000 -0.00001 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65276 0.00000 -0.00001 0.00000 0.00000 2.65275 R6 1.84020 0.00000 -0.00001 0.00000 -0.00001 1.84019 R7 2.55536 0.00000 -0.00001 0.00000 -0.00001 2.55535 R8 2.54098 0.00000 -0.00001 0.00000 -0.00001 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46167 0.00000 0.00001 0.00000 0.00001 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19155 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04186 0.00000 -0.00001 0.00000 -0.00001 2.04185 R18 2.93586 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00001 0.00000 0.00001 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84671 0.00000 -0.00001 0.00000 -0.00001 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71296 0.00000 -0.00001 0.00000 -0.00001 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04933 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64478 0.00000 -0.00001 0.00000 -0.00001 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64372 0.00000 -0.00001 0.00000 -0.00001 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63584 0.00000 0.00001 0.00000 0.00001 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86213 0.00000 -0.00001 0.00000 -0.00001 1.86212 A3 1.91279 0.00000 0.00001 0.00000 0.00001 1.91280 A4 2.11152 0.00000 -0.00001 0.00000 -0.00001 2.11150 A5 2.25692 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78794 0.00000 -0.00001 0.00000 -0.00001 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15113 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00001 0.00000 0.00001 2.14431 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95459 0.00000 -0.00001 0.00000 -0.00001 1.95458 A16 1.90190 0.00000 0.00001 0.00000 0.00001 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00001 0.00000 0.00001 1.93073 A19 1.91787 0.00000 -0.00001 0.00000 -0.00001 1.91786 A20 1.89750 0.00000 0.00001 0.00000 0.00001 1.89751 A21 1.91420 0.00000 -0.00001 0.00000 -0.00001 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86904 0.00000 0.00001 0.00000 0.00001 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90784 0.00000 0.00001 0.00000 0.00001 1.90785 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94365 0.00000 0.00001 0.00000 0.00001 1.94366 A28 1.92674 0.00000 0.00001 0.00000 0.00001 1.92675 A29 1.88491 0.00000 -0.00001 0.00000 -0.00001 1.88490 A30 1.91499 0.00000 -0.00001 0.00000 -0.00001 1.91498 A31 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 -0.00001 0.00000 -0.00001 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92859 0.00000 0.00000 0.00000 0.00000 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14533 0.00000 0.00001 0.00000 0.00001 2.14534 A41 2.15314 0.00000 -0.00001 0.00000 -0.00001 2.15313 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11023 0.00000 0.00000 0.00000 0.00001 2.11024 A44 2.24674 0.00000 0.00000 0.00000 0.00000 2.24674 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08172 0.00000 0.00000 0.00000 0.00000 2.08171 A47 2.20848 0.00000 0.00000 0.00000 0.00000 2.20849 A48 2.11355 0.00000 -0.00001 0.00000 -0.00001 2.11354 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07664 0.00000 0.00001 0.00000 0.00001 2.07665 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09189 0.00000 0.00000 0.00000 0.00000 2.09190 A58 2.09341 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09202 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10154 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06945 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14106 0.00000 0.00001 0.00000 0.00001 3.14107 A85 3.14244 0.00000 -0.00004 0.00000 -0.00005 3.14240 D1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D2 3.12800 0.00000 -0.00003 0.00000 -0.00003 3.12797 D3 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D4 -3.11254 0.00000 0.00000 0.00000 0.00000 -3.11254 D5 1.25269 0.00000 -0.00001 0.00000 -0.00002 1.25267 D6 -0.86164 0.00000 -0.00001 0.00000 -0.00001 -0.86165 D7 -2.96206 0.00000 -0.00001 0.00000 -0.00001 -2.96208 D8 0.00543 0.00000 0.00000 0.00000 0.00000 0.00542 D9 3.08590 0.00000 -0.00003 0.00000 -0.00003 3.08586 D10 -0.00665 0.00000 0.00001 0.00000 0.00001 -0.00663 D11 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14157 D12 -3.08050 0.00000 0.00005 0.00000 0.00005 -3.08045 D13 0.06777 0.00000 0.00003 0.00000 0.00003 0.06780 D14 -1.58917 0.00000 0.00001 0.00000 0.00001 -1.58916 D15 2.55222 0.00000 0.00001 0.00000 0.00001 2.55222 D16 0.50800 0.00000 -0.00001 0.00000 -0.00001 0.50800 D17 1.47798 0.00000 -0.00003 0.00000 -0.00003 1.47795 D18 -0.66382 0.00000 -0.00003 0.00000 -0.00003 -0.66385 D19 -2.70803 0.00000 -0.00005 0.00000 -0.00004 -2.70808 D20 -0.00266 0.00000 -0.00001 0.00000 -0.00001 -0.00266 D21 3.13201 0.00000 0.00000 0.00000 0.00000 3.13202 D22 -0.00114 0.00000 0.00001 0.00000 0.00001 -0.00113 D23 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D24 0.00461 0.00000 -0.00001 0.00000 -0.00001 0.00460 D25 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D26 -0.00829 0.00000 0.00000 0.00000 0.00000 -0.00829 D27 -3.13615 0.00000 0.00003 0.00000 0.00003 -3.13613 D28 0.01499 0.00000 0.00000 0.00000 0.00000 0.01499 D29 -3.13674 0.00000 0.00000 0.00000 0.00000 -3.13674 D30 0.94593 0.00000 -0.00001 0.00000 -0.00001 0.94593 D31 3.06867 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-3.13904 D50 2.04239 0.00000 -0.00001 0.00000 -0.00001 2.04237 D51 -1.06645 0.00000 -0.00004 0.00000 -0.00004 -1.06648 D52 -2.13188 0.00000 -0.00001 0.00000 -0.00001 -2.13190 D53 1.04247 0.00000 -0.00003 0.00000 -0.00004 1.04243 D54 1.00570 0.00000 0.00002 0.00001 0.00003 1.00573 D55 3.10257 0.00000 0.00001 0.00001 0.00002 3.10259 D56 -1.08945 0.00000 0.00002 0.00001 0.00003 -1.08942 D57 -1.13282 0.00000 0.00001 0.00001 0.00002 -1.13280 D58 0.96405 0.00000 0.00001 0.00001 0.00001 0.96406 D59 3.05522 0.00000 0.00001 0.00001 0.00002 3.05523 D60 3.08363 0.00000 0.00001 0.00001 0.00002 3.08365 D61 -1.10269 0.00000 0.00001 0.00001 0.00002 -1.10268 D62 0.98848 0.00000 0.00001 0.00001 0.00002 0.98850 D63 2.36878 0.00000 0.00005 0.00000 0.00005 2.36883 D64 -0.78779 0.00000 0.00002 0.00000 0.00002 -0.78777 D65 -1.76588 0.00000 0.00006 0.00000 0.00006 -1.76582 D66 1.36074 0.00000 0.00003 0.00000 0.00003 1.36077 D67 0.30876 0.00000 0.00006 0.00000 0.00006 0.30883 D68 -2.84781 0.00000 0.00003 0.00000 0.00003 -2.84777 D69 -0.01464 0.00000 0.00000 0.00000 0.00000 -0.01463 D70 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D71 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D72 -0.02662 0.00000 0.00000 0.00000 0.00000 -0.02662 D73 2.83221 0.00000 -0.00001 0.00000 0.00000 2.83221 D74 -0.30744 0.00000 -0.00003 0.00000 -0.00003 -0.30746 D75 -0.32088 0.00000 0.00000 0.00000 0.00000 -0.32089 D76 2.82265 0.00000 -0.00002 0.00000 -0.00002 2.82262 D77 3.13190 0.00000 -0.00002 0.00000 -0.00002 3.13188 D78 -0.02869 0.00000 0.00000 0.00000 0.00000 -0.02870 D79 -0.01162 0.00000 0.00000 0.00000 0.00001 -0.01162 D80 3.11097 0.00000 0.00002 0.00000 0.00002 3.11099 D81 -3.13554 0.00000 0.00002 0.00000 0.00002 -3.13551 D82 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D83 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D84 -3.13972 0.00000 -0.00002 0.00000 -0.00002 -3.13974 D85 0.00728 0.00000 -0.00001 0.00000 -0.00001 0.00727 D86 3.13908 0.00000 0.00001 0.00000 0.00001 3.13909 D87 -3.11556 0.00000 -0.00002 0.00000 -0.00002 -3.11558 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13846 0.00000 0.00007 0.00000 0.00007 3.13853 D90 0.00080 0.00000 0.00001 0.00000 0.00001 0.00081 D91 0.00663 0.00000 0.00006 0.00000 0.00006 0.00669 D92 -3.13102 0.00000 -0.00001 0.00000 -0.00001 -3.13103 D93 3.14113 0.00000 -0.00007 0.00000 -0.00007 3.14106 D94 0.00242 0.00000 -0.00005 0.00000 -0.00005 0.00237 D95 -0.00441 0.00000 -0.00001 0.00000 0.00000 -0.00441 D96 3.14007 0.00000 0.00001 0.00000 0.00001 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13552 0.00000 0.00002 0.00000 0.00002 -3.13550 D99 3.13866 0.00000 -0.00002 0.00000 -0.00002 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10907 0.00000 -0.00003 0.00000 -0.00003 -3.10910 D102 0.02652 0.00000 -0.00003 0.00000 -0.00003 0.02649 D103 0.00152 0.00000 -0.00001 0.00000 -0.00001 0.00151 D104 3.13711 0.00000 -0.00001 0.00000 -0.00001 3.13711 D105 -0.02302 0.00000 0.00006 0.00000 0.00005 -0.02297 D106 3.10788 0.00000 0.00004 0.00000 0.00004 3.10791 D107 -3.13283 0.00000 0.00003 0.00000 0.00003 -3.13279 D108 -0.00193 0.00000 0.00001 0.00000 0.00001 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00001 0.00000 0.00000 -0.00013 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00016 0.00000 0.00001 0.00000 0.00001 0.00017 D115 -0.00095 0.00000 -0.00001 0.00000 -0.00001 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00058 0.00000 0.00001 0.00000 0.00001 0.00060 D118 3.14119 0.00000 0.00001 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D121 3.13196 0.00000 -0.00003 0.00000 -0.00004 3.13193 D122 0.00088 0.00000 -0.00002 0.00000 -0.00002 0.00086 D123 -0.00866 0.00000 -0.00003 0.00000 -0.00003 -0.00869 D124 -3.13975 0.00000 -0.00001 0.00000 -0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-1.116265D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992422 7.926257 6.674478 2 9 0 -2.012817 10.810204 2.836189 3 9 0 2.405687 9.478112 -0.005474 4 8 0 1.073160 8.394351 4.464423 5 7 0 1.118378 11.165204 5.087062 6 7 0 2.145376 10.901991 5.926422 7 7 0 2.710391 12.537570 4.470296 8 7 0 -0.510280 7.358255 6.485307 9 7 0 3.788291 4.284555 11.982182 10 6 0 3.071109 11.749467 5.517621 11 6 0 1.475778 12.135517 4.227537 12 6 0 -0.105457 10.395136 5.143030 13 6 0 -0.065146 9.168716 4.190193 14 6 0 -1.364593 8.317170 4.369814 15 6 0 -1.370803 7.101474 3.431839 16 6 0 -1.497899 7.857756 5.798253 17 6 0 -2.208670 7.236059 8.038985 18 6 0 -0.890097 7.008174 7.764559 19 6 0 2.997593 4.747239 11.271073 20 6 0 0.110574 6.431330 8.681486 21 6 0 -0.107792 6.401591 10.064136 22 6 0 0.833114 5.847205 10.916916 23 6 0 2.017934 5.319327 10.391285 24 6 0 2.251953 5.351862 9.012390 25 6 0 1.301713 5.905058 8.168323 26 6 0 0.058989 9.653601 2.748377 27 6 0 1.184427 9.329542 1.992914 28 6 0 1.307926 9.805461 0.697718 29 6 0 0.345568 10.605365 0.104152 30 6 0 -0.782870 10.935017 0.846549 31 6 0 -0.904609 10.458185 2.140362 32 1 0 4.038768 11.805471 5.995657 33 1 0 0.814013 12.512963 3.461321 34 1 0 0.913096 7.954411 5.318295 35 1 0 -2.220337 8.953364 4.133339 36 1 0 -2.756997 7.022371 8.944264 37 1 0 -1.011004 6.829481 10.485058 38 1 0 0.658675 5.829572 11.986529 39 1 0 3.171159 4.943520 8.608240 40 1 0 1.476974 5.926896 7.099244 41 1 0 1.959539 8.711330 2.425284 42 1 0 0.477172 10.960380 -0.910681 43 1 0 -1.567713 11.557583 0.433976 44 1 0 -0.945215 11.045641 4.896459 45 1 0 -0.213825 10.059730 6.174860 46 1 0 -0.489623 6.482496 3.612906 47 1 0 -2.265659 6.497508 3.598662 48 1 0 -1.362893 7.423538 2.388146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899922 0.000000 3 F 8.727520 5.419659 0.000000 4 O 4.651066 4.243907 4.788544 0.000000 5 N 5.468944 3.872575 5.517007 2.840309 0.000000 6 N 5.984276 5.181558 6.105947 3.094406 1.352233 7 N 7.657983 5.287986 5.430068 4.454977 2.190501 8 N 2.553320 5.243056 7.424749 2.768528 4.370409 9 N 9.349427 12.644609 13.137295 8.987717 10.100220 10 C 7.260969 5.823968 6.008861 4.044482 2.083244 11 C 6.608344 3.982788 5.083790 3.770218 1.344628 12 C 4.095762 3.021890 5.801196 2.419254 1.447035 13 C 4.035384 2.884654 4.878972 1.403776 2.488186 14 C 2.848530 2.997902 5.891175 2.440809 3.845892 15 C 3.718148 3.810729 5.632531 2.951392 5.044768 16 C 1.733800 4.213777 7.179609 2.945739 4.276671 17 C 1.718290 6.315216 9.541091 4.988941 5.934751 18 C 2.539867 6.324931 8.794101 4.082494 5.337027 19 C 8.192382 11.533041 12.243040 7.958351 9.108443 20 C 3.986411 7.605973 9.487556 4.750120 6.028691 21 C 4.704836 8.678030 10.824953 6.059911 6.997626 22 C 6.079101 9.900951 11.617017 6.941199 7.896182 23 C 6.761243 10.172323 11.204394 6.743594 7.944701 24 C 6.292600 9.280475 9.918238 5.597347 7.105501 25 C 4.975582 7.967322 8.988684 4.468522 6.098928 26 C 5.263943 2.374410 3.622359 2.357767 2.979378 27 C 6.429022 3.622961 2.346722 2.644867 3.598302 28 C 7.599084 4.075525 1.344141 4.029196 4.599040 29 C 7.841491 3.614964 2.350916 4.942665 5.073465 30 C 6.920947 2.342438 3.607688 4.794668 4.652921 31 C 5.597127 1.355072 4.064876 3.684052 3.643541 32 H 8.058954 6.898876 6.640567 4.772342 3.124767 33 H 6.771352 3.358742 4.874670 4.246921 2.133571 34 H 4.134380 4.783030 5.735156 0.973789 3.225648 35 H 2.847534 2.274537 6.229385 3.356968 4.116897 36 H 2.454458 7.225653 10.619877 6.051562 6.860000 37 H 4.432771 8.680725 11.346378 6.560534 7.243695 38 H 6.778236 10.755105 12.655909 7.958138 8.734011 39 H 7.115187 9.726672 9.764453 5.786281 7.437873 40 H 4.914608 7.361995 7.996916 3.632310 5.622930 41 H 6.572208 4.511510 2.587583 2.245937 3.716734 42 H 8.875732 4.501292 2.595320 5.985938 6.035397 43 H 7.359361 2.554863 4.506132 5.764092 5.387045 44 H 4.133155 2.332363 6.141225 3.360035 2.075823 45 H 3.538634 3.866046 6.737704 2.712087 2.044540 46 H 4.209712 4.653221 5.518081 2.612004 5.165904 47 H 3.468450 4.386871 6.610241 3.936403 5.954362 48 H 4.613104 3.477449 4.914559 3.344810 5.238408 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463511 6.423262 0.000000 9 N 9.119312 11.211715 7.625023 0.000000 10 C 1.319968 1.359453 5.748522 9.901001 0.000000 11 C 2.203669 1.320927 5.644837 11.274743 2.087686 12 C 2.436567 3.601610 3.344882 9.963658 3.473486 13 C 3.302294 4.373927 2.956935 9.970913 4.272989 14 C 4.628630 5.867484 2.474810 10.038045 5.724821 15 C 5.747208 6.876458 3.182783 10.375917 6.759061 16 C 4.749448 6.432250 1.302665 8.885524 6.008328 17 C 6.071219 8.064658 2.305076 7.760394 7.389465 18 C 5.268269 7.374951 1.379602 6.862489 6.574173 19 C 8.195886 10.345159 6.482757 1.159722 9.063047 20 C 5.631839 7.859983 2.463301 5.387842 6.859839 21 C 6.515447 8.768320 3.726288 4.831170 7.705582 22 C 7.223429 9.478611 4.871051 3.508524 8.306486 23 C 7.149642 9.361658 5.079937 2.595355 8.136860 24 C 6.351259 8.513236 4.247551 3.509863 7.335788 25 C 5.541411 7.723341 2.868386 4.832662 6.656884 26 C 4.001432 4.279277 4.422367 11.313598 4.597198 27 C 4.343790 4.330985 5.190338 11.489886 4.673240 28 C 5.407684 4.864532 6.541474 12.805145 5.488118 29 C 6.101321 5.328134 7.210779 13.888577 6.167916 30 C 5.863517 5.282290 6.683047 13.752326 6.110270 31 C 4.881969 4.777097 5.351972 12.529901 5.373976 32 H 2.099048 2.151112 6.380542 9.615892 1.080750 33 H 3.231792 2.148228 6.121214 12.213030 3.147344 34 H 3.252163 4.995470 1.934766 8.132772 4.370263 35 H 5.106050 6.105092 3.316688 10.931867 6.142787 36 H 6.942052 8.962485 3.347690 7.717860 8.249493 37 H 6.879625 9.088917 4.065505 5.634825 8.096008 38 H 8.041431 10.281076 5.828101 3.490213 9.094601 39 H 6.614208 8.660512 4.887819 3.492646 7.475483 40 H 5.154982 7.220366 2.524853 5.646464 6.240603 41 H 4.134187 4.402949 4.941114 10.689947 4.475312 42 H 7.037918 6.035702 8.285590 14.891476 6.976692 43 H 6.662117 5.962753 7.441178 14.660995 6.884688 44 H 3.260861 3.971262 4.038617 10.877768 4.124569 45 H 2.517331 4.194791 2.735367 9.115622 3.752062 46 H 5.641589 6.902111 3.003010 9.652786 6.636848 47 H 6.653959 7.874209 3.486397 10.575012 7.729591 48 H 6.076758 6.861509 4.185444 11.332847 6.940292 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343314 1.553586 0.000000 14 C 4.761063 2.549751 1.563955 0.000000 15 C 5.837615 3.921413 2.559947 1.535497 0.000000 16 C 5.441429 2.967576 2.521360 1.506410 2.487576 17 C 7.218516 4.773869 4.810723 3.917153 4.684648 18 C 6.663147 4.354260 4.257297 3.669184 4.360304 19 C 10.320561 8.892726 8.892059 8.910694 9.277872 20 C 7.364726 5.317810 5.262688 4.931838 5.495668 21 C 8.333756 6.337641 6.493228 6.137940 6.787666 22 C 9.203460 7.409612 7.555668 7.334521 7.902963 23 C 9.205768 7.603737 7.590163 7.529055 7.943140 24 C 8.337580 6.779672 6.571980 6.589839 6.879539 25 C 7.374192 5.594044 5.324030 5.230310 5.568486 26 C 3.217936 2.512226 1.526222 2.538048 3.004127 27 C 3.598879 3.566865 2.532851 3.629332 3.682932 28 C 4.232843 4.701720 3.806331 4.779295 4.686422 29 C 4.541040 5.063389 4.350675 5.133844 5.128028 30 C 4.239549 4.382933 3.849012 4.427744 4.661055 31 C 3.582734 3.107834 2.563051 3.125057 3.626673 32 H 3.131150 4.459891 5.201374 6.633847 7.613423 33 H 1.080502 2.856355 3.533859 4.814183 5.835966 34 H 4.357524 2.650530 1.924607 2.493808 3.082599 35 H 4.878139 2.751526 2.166669 1.092227 2.154833 36 H 8.142982 5.731979 5.869758 4.953877 5.684596 37 H 8.572903 6.486230 6.781740 6.303528 7.067626 38 H 10.031678 8.262067 8.512148 8.264146 8.883650 39 H 8.590093 7.243204 6.917015 7.065325 7.216738 40 H 6.840590 5.127966 4.620618 4.608438 4.789502 41 H 3.899641 3.805989 2.724602 3.871228 3.833532 42 H 5.364648 6.107894 5.433514 6.185651 6.096199 43 H 4.897750 5.066030 4.698250 5.102191 5.374278 44 H 2.737972 1.090480 2.190018 2.810301 4.228793 45 H 3.309942 1.090374 2.180577 2.760249 4.196909 46 H 6.016413 4.218722 2.780148 2.168988 1.091969 47 H 6.795659 4.716253 3.511057 2.172041 1.092416 48 H 5.800358 4.242749 2.824387 2.173841 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735407 6.614060 5.702772 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717051 3.035006 2.503598 3.719811 1.400103 22 C 5.972993 4.411785 3.775535 2.453635 2.420829 23 C 6.316696 5.203014 4.267147 1.435633 2.792488 24 C 5.538192 4.939116 3.764696 2.454220 2.420796 25 C 4.155489 3.756471 2.486750 3.720701 1.399683 26 C 3.866614 6.243181 5.749881 10.263729 6.751850 27 C 4.882790 7.242289 6.557766 10.505680 7.368161 28 C 6.138540 8.535952 7.911787 11.842147 8.749799 29 C 6.585629 8.990991 8.552688 12.886078 9.541931 30 C 5.873685 8.212571 7.955529 12.698472 9.081171 31 C 4.527073 6.846635 6.598058 11.454779 7.748061 32 H 6.802801 8.005323 7.101886 8.873144 7.178146 33 H 5.698872 7.611658 7.191978 11.227944 8.045571 34 H 2.460203 4.202809 3.182935 7.075779 3.778210 35 H 2.119956 4.266537 4.328863 9.791094 5.699074 36 H 3.490069 1.079748 2.208443 6.611019 2.939616 37 H 4.822920 2.753722 2.729041 4.585019 2.160864 38 H 6.859963 5.077694 4.648960 2.674670 3.403797 39 H 6.179716 5.875571 4.633400 2.675693 3.403840 40 H 3.777654 4.022560 2.686044 4.594348 2.150580 41 H 4.905037 7.145910 6.287211 9.748824 6.910654 42 H 7.650946 10.058868 9.630635 13.905063 10.613970 43 H 6.516830 8.770551 8.654116 13.589168 9.854773 44 H 3.358766 5.097519 4.952794 9.790368 6.060774 45 H 2.576698 3.927784 3.506634 8.031635 4.421956 46 H 2.771949 4.807614 4.203920 8.591817 5.104250 47 H 2.697764 4.501685 4.416746 9.467373 5.611235 48 H 3.440291 5.716858 5.413121 10.250990 6.539244 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413992 2.788852 2.407823 1.386157 0.000000 26 C 8.007728 9.045051 9.002079 7.908976 6.706098 27 C 8.682589 9.585818 9.343939 8.138464 7.062331 28 C 10.065803 10.969287 10.704894 9.479426 8.427522 29 C 10.820283 11.823436 11.686064 10.516192 9.382854 30 C 10.294250 11.397786 11.422892 10.347112 9.124382 31 C 8.937397 10.065223 10.150214 9.124866 7.869887 32 H 7.934002 8.366358 8.091685 7.344552 6.857610 33 H 9.044101 10.000930 10.060926 9.174061 8.127615 34 H 5.096711 5.982581 5.822333 4.712975 3.531788 35 H 6.793287 8.061557 8.386361 7.535073 6.162637 36 H 2.942409 4.261603 5.272020 5.280608 4.280607 37 H 1.084462 2.133574 3.385828 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243835 9.032157 8.658306 7.400102 6.425761 42 H 11.898376 12.890434 12.725166 11.535712 10.424224 43 H 11.020690 12.176388 12.284979 11.255666 10.000239 44 H 6.998097 8.150588 8.471366 7.718931 6.494565 45 H 5.340383 6.428728 6.725356 6.024588 4.850984 46 H 6.463027 7.449953 7.320330 6.160276 4.928909 47 H 6.816740 7.973840 8.116465 7.143513 5.827430 48 H 7.844774 8.946909 8.939123 7.825571 6.543420 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394833 2.379001 2.720769 2.393899 1.384247 32 H 5.569022 5.504493 6.286947 7.056190 7.107686 33 H 3.042088 3.525279 3.900258 3.889595 3.446299 34 H 3.197065 3.608707 4.993197 5.876813 5.635319 35 H 2.757495 4.039226 4.997820 5.054436 4.098322 36 H 7.296723 8.317400 9.605973 10.030520 9.207549 37 H 8.305225 9.120676 10.489325 11.129276 10.478946 38 H 10.016300 10.601818 11.986095 12.810039 12.338669 39 H 8.136857 8.182104 9.470294 10.599998 10.572427 40 H 5.901614 6.143142 7.486747 8.491140 8.323723 41 H 2.145775 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409951 3.868944 3.377691 2.162440 1.083413 44 H 2.749629 3.988853 4.923832 4.982587 4.054672 45 H 3.461236 4.469560 5.690296 6.120795 5.429626 46 H 3.332311 3.678653 4.771961 5.477860 5.250111 47 H 4.010972 4.743621 5.668205 5.992044 5.428100 48 H 2.669213 3.205916 3.957826 4.273113 3.878586 31 32 33 34 35 31 C 0.000000 32 H 6.412133 0.000000 33 H 2.986755 4.162025 0.000000 34 H 4.435334 5.005927 4.923268 0.000000 35 H 2.822691 7.125948 4.725424 3.495773 0.000000 36 H 7.844058 8.817865 8.541743 5.242703 5.211692 37 H 9.100152 8.391388 9.217675 5.626994 6.805711 38 H 10.991584 9.111912 10.833791 7.003214 8.928571 39 H 9.426391 7.393558 9.452162 4.998804 8.072906 40 H 7.127063 6.506791 7.553163 2.756910 5.623718 41 H 3.366901 5.161828 4.103414 3.168199 4.521879 42 H 3.386795 7.816435 4.651706 6.930081 6.061914 43 H 2.135448 7.901037 3.968651 6.556969 4.570904 44 H 2.818302 5.160006 2.703246 3.631387 2.566303 45 H 4.112557 4.600465 3.799750 2.536932 3.068867 46 H 4.259894 7.383624 6.171627 2.653773 3.061275 47 H 4.434643 8.582882 6.759359 3.896689 2.513794 48 H 3.079043 7.835395 5.638516 3.748029 2.474121 36 37 38 39 40 36 H 0.000000 37 H 2.336609 0.000000 38 H 4.727045 2.458060 0.000000 39 H 6.291070 4.956792 4.302383 0.000000 40 H 4.746649 4.297491 4.956273 2.472723 0.000000 41 H 8.221642 8.793489 10.070461 7.341210 5.461854 42 H 11.094490 12.212365 13.881504 11.578860 9.512857 43 H 9.716355 11.121561 13.085427 11.533487 9.241242 44 H 5.987820 7.000912 8.947007 8.243648 6.076250 45 H 4.833515 5.444980 7.240925 6.599625 4.560000 46 H 5.818576 6.900632 8.477173 6.381468 4.041132 47 H 5.393733 7.007625 8.908096 7.554451 5.156256 48 H 6.714696 8.126298 9.937626 8.086883 5.700809 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471388 5.979409 4.534683 0.000000 45 H 4.538834 7.175900 6.085584 1.772360 0.000000 46 H 3.518032 6.438088 6.084767 4.762076 4.408660 47 H 4.912242 6.911911 6.008887 4.910536 4.851417 48 H 3.563473 5.174683 4.577233 4.425576 4.754900 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321111 0.0729817 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5289895019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4865354281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000006 0.000009 -0.000017 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 6.44D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2736 2720. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2706 2641. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 5 cycles NFock= 5 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 0.000000065 0.000001709 0.000000937 2 9 0.000000320 0.000001622 0.000001306 3 9 -0.000001325 -0.000000026 -0.000000412 4 8 -0.000000548 -0.000000307 0.000000016 5 7 0.000001205 -0.000000549 0.000000786 6 7 0.000001272 -0.000001204 -0.000000554 7 7 0.000001971 -0.000001021 -0.000000100 8 7 -0.000000281 0.000000245 0.000000134 9 7 -0.000000443 -0.000002888 -0.000001913 10 6 0.000001603 -0.000001165 -0.000000134 11 6 0.000001723 -0.000000635 0.000000514 12 6 0.000000948 0.000000469 0.000000430 13 6 -0.000000092 0.000000013 0.000000358 14 6 -0.000000112 0.000001240 0.000000627 15 6 -0.000001133 0.000001371 0.000000315 16 6 -0.000000155 0.000000796 0.000000482 17 6 0.000000099 0.000000768 0.000000733 18 6 0.000000151 0.000000395 -0.000000264 19 6 0.000000111 -0.000002526 -0.000001540 20 6 -0.000000261 -0.000000611 -0.000000422 21 6 0.000000338 -0.000000597 -0.000000235 22 6 0.000000443 -0.000001187 -0.000000804 23 6 -0.000000228 -0.000001908 -0.000000978 24 6 -0.000000580 -0.000001529 -0.000001071 25 6 -0.000000568 -0.000000961 -0.000000729 26 6 -0.000000491 0.000000640 0.000000367 27 6 -0.000000442 0.000000117 -0.000000293 28 6 -0.000000812 0.000000313 -0.000000114 29 6 -0.000000551 0.000000936 0.000000330 30 6 -0.000000001 0.000001474 0.000000696 31 6 -0.000000126 0.000001186 0.000000741 32 1 0.000001849 -0.000002018 -0.000000636 33 1 0.000001351 0.000000263 0.000000385 34 1 -0.000000281 -0.000000307 -0.000000472 35 1 -0.000000472 0.000001739 0.000000708 36 1 0.000000250 0.000001013 0.000000572 37 1 0.000000700 -0.000000185 0.000000181 38 1 0.000000599 -0.000001344 -0.000000521 39 1 -0.000000878 -0.000002075 -0.000001558 40 1 -0.000000821 -0.000000851 -0.000000900 41 1 -0.000000861 -0.000000277 -0.000000479 42 1 -0.000000725 0.000001065 0.000000455 43 1 0.000000020 0.000001894 0.000001152 44 1 0.000001003 0.000000869 0.000000821 45 1 0.000001103 0.000000138 0.000000420 46 1 -0.000001679 0.000000842 -0.000000107 47 1 -0.000001715 0.000001623 0.000000507 48 1 -0.000001548 0.000001433 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002888 RMS 0.000000965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000602 RMS 0.000000097 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= -1.21D-09 DEPred=-1.12D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00134 0.00388 0.00422 0.00657 Eigenvalues --- 0.00780 0.00831 0.01037 0.01256 0.01452 Eigenvalues --- 0.01582 0.01727 0.01865 0.01943 0.01972 Eigenvalues --- 0.02022 0.02072 0.02134 0.02146 0.02163 Eigenvalues --- 0.02207 0.02218 0.02233 0.02271 0.02292 Eigenvalues --- 0.02430 0.02447 0.02537 0.02601 0.02641 Eigenvalues --- 0.02891 0.03147 0.03639 0.03966 0.04129 Eigenvalues --- 0.04659 0.04731 0.05183 0.05283 0.05464 Eigenvalues --- 0.05494 0.05558 0.05922 0.06742 0.07459 Eigenvalues --- 0.08041 0.08520 0.09228 0.09650 0.11509 Eigenvalues --- 0.11773 0.13097 0.13455 0.13922 0.14199 Eigenvalues --- 0.15076 0.15470 0.15635 0.15727 0.15796 Eigenvalues --- 0.15968 0.15980 0.16071 0.16282 0.16402 Eigenvalues --- 0.16654 0.18442 0.18961 0.19446 0.20262 Eigenvalues --- 0.21521 0.21852 0.22100 0.22359 0.22813 Eigenvalues --- 0.22876 0.23398 0.23750 0.24030 0.24369 Eigenvalues --- 0.25037 0.25798 0.26181 0.26819 0.27566 Eigenvalues --- 0.28609 0.28719 0.30036 0.30626 0.31039 Eigenvalues --- 0.32266 0.33040 0.33534 0.34195 0.34484 Eigenvalues --- 0.34650 0.34721 0.34938 0.35309 0.35405 Eigenvalues --- 0.35479 0.35552 0.35581 0.35652 0.35810 Eigenvalues --- 0.35913 0.35994 0.36383 0.36580 0.36977 Eigenvalues --- 0.38098 0.38621 0.40158 0.40958 0.41933 Eigenvalues --- 0.42765 0.43345 0.44138 0.44926 0.45776 Eigenvalues --- 0.46115 0.46533 0.47171 0.47237 0.47719 Eigenvalues --- 0.48531 0.49118 0.50094 0.50286 0.51268 Eigenvalues --- 0.52644 0.53237 0.55582 0.56676 0.60261 Eigenvalues --- 0.62189 0.66528 1.27880 Eigenvalue 1 is 2.73D-08 Eigenvector: D2 D27 D68 D64 D66 1 -0.27183 0.24613 -0.22664 -0.21579 -0.19349 D74 D76 D80 D10 D23 1 0.17479 0.17054 -0.15792 0.14536 0.14229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 115 114 113 112 111 RFO step: Lambda=-4.25614802D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.39321 0.00846 0.39929 0.01700 0.18204 Iteration 1 RMS(Cart)= 0.00002025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86212 0.00000 0.00000 0.00000 0.00000 1.86213 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 -0.00001 2.25692 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 -0.00001 -0.00001 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00001 0.00001 1.90192 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89625 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11024 0.00000 0.00000 0.00000 0.00000 2.11024 A44 2.24674 0.00000 0.00000 0.00000 0.00000 2.24673 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99294 A46 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07665 0.00000 0.00000 0.00000 0.00000 2.07665 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09190 0.00000 0.00000 -0.00001 -0.00001 2.09189 A58 2.09340 0.00000 0.00000 0.00001 0.00001 2.09341 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00000 0.00000 0.00000 2.09506 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09203 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06945 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05149 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14107 0.00000 0.00000 -0.00001 -0.00001 3.14107 A85 3.14240 0.00000 0.00000 0.00000 0.00000 3.14240 D1 0.00007 0.00000 0.00000 0.00001 0.00000 0.00007 D2 3.12797 0.00000 0.00000 0.00002 0.00002 3.12799 D3 0.00816 0.00000 0.00000 -0.00001 0.00000 0.00815 D4 -3.11254 0.00000 0.00000 -0.00001 0.00000 -3.11254 D5 1.25267 0.00000 0.00000 0.00000 0.00001 1.25267 D6 -0.86165 0.00000 0.00000 0.00000 0.00001 -0.86165 D7 -2.96208 0.00000 0.00000 0.00001 0.00001 -2.96207 D8 0.00542 0.00000 0.00000 0.00001 0.00001 0.00543 D9 3.08586 0.00000 0.00000 0.00000 0.00000 3.08587 D10 -0.00663 0.00000 0.00000 -0.00001 -0.00001 -0.00665 D11 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D12 -3.08045 0.00000 0.00000 0.00000 0.00000 -3.08046 D13 0.06780 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01623 D89 3.13853 0.00000 0.00000 -0.00001 0.00000 3.13853 D90 0.00081 0.00000 0.00000 -0.00001 -0.00001 0.00081 D91 0.00669 0.00000 0.00000 -0.00001 -0.00001 0.00668 D92 -3.13103 0.00000 0.00000 -0.00001 -0.00001 -3.13104 D93 3.14106 0.00000 0.00000 0.00000 -0.00001 3.14105 D94 0.00237 0.00000 0.00000 0.00001 0.00001 0.00237 D95 -0.00441 0.00000 0.00000 0.00000 -0.00001 -0.00442 D96 3.14008 0.00000 0.00000 0.00001 0.00001 3.14009 D97 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D100 0.00318 0.00000 0.00000 -0.00001 -0.00001 0.00317 D101 -3.10910 0.00000 0.00000 0.00000 0.00000 -3.10909 D102 0.02649 0.00000 0.00000 0.00000 0.00000 0.02649 D103 0.00151 0.00000 0.00000 0.00001 0.00001 0.00152 D104 3.13711 0.00000 0.00000 0.00001 0.00001 3.13711 D105 -0.02297 0.00000 0.00000 -0.00001 0.00000 -0.02297 D106 3.10791 0.00000 0.00000 -0.00001 -0.00001 3.10791 D107 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13281 D108 -0.00191 0.00000 0.00000 -0.00001 -0.00001 -0.00192 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00000 0.00001 0.00001 0.00401 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 -0.00001 -0.00001 -3.14064 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 -0.00001 -0.00001 -0.00097 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00001 0.00001 0.00060 D118 3.14120 0.00000 0.00000 0.00001 0.00001 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.285250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992428 7.926234 6.674466 2 9 0 -2.012827 10.810190 2.836195 3 9 0 2.405684 9.478129 -0.005474 4 8 0 1.073155 8.394337 4.464418 5 7 0 1.118382 11.165183 5.087076 6 7 0 2.145381 10.901954 5.926429 7 7 0 2.710398 12.537548 4.470315 8 7 0 -0.510284 7.358243 6.485297 9 7 0 3.788288 4.284601 11.982204 10 6 0 3.071112 11.749433 5.517633 11 6 0 1.475785 12.135496 4.227553 12 6 0 -0.105459 10.395121 5.143038 13 6 0 -0.065151 9.168709 4.190191 14 6 0 -1.364599 8.317160 4.369805 15 6 0 -1.370804 7.101475 3.431818 16 6 0 -1.497904 7.857735 5.798240 17 6 0 -2.208670 7.236055 8.038981 18 6 0 -0.890098 7.008172 7.764553 19 6 0 2.997599 4.747276 11.271081 20 6 0 0.110575 6.431337 8.681483 21 6 0 -0.107782 6.401621 10.064134 22 6 0 0.833126 5.847239 10.916914 23 6 0 2.017943 5.319352 10.391283 24 6 0 2.251955 5.351869 9.012388 25 6 0 1.301707 5.905050 8.168318 26 6 0 0.058986 9.653603 2.748379 27 6 0 1.184423 9.329546 1.992913 28 6 0 1.307926 9.805478 0.697722 29 6 0 0.345570 10.605391 0.104163 30 6 0 -0.782873 10.935033 0.846561 31 6 0 -0.904615 10.458187 2.140368 32 1 0 4.038776 11.805427 5.995661 33 1 0 0.814021 12.512950 3.461340 34 1 0 0.913087 7.954385 5.318283 35 1 0 -2.220344 8.953356 4.133334 36 1 0 -2.756991 7.022376 8.944265 37 1 0 -1.010994 6.829515 10.485053 38 1 0 0.658689 5.829614 11.986527 39 1 0 3.171154 4.943517 8.608235 40 1 0 1.476961 5.926875 7.099237 41 1 0 1.959534 8.711331 2.425277 42 1 0 0.477175 10.960415 -0.910667 43 1 0 -1.567714 11.557601 0.433989 44 1 0 -0.945216 11.045629 4.896471 45 1 0 -0.213826 10.059707 6.174865 46 1 0 -0.489624 6.482498 3.612882 47 1 0 -2.265659 6.497504 3.598634 48 1 0 -1.362895 7.423548 2.388129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899912 0.000000 3 F 8.727519 5.419659 0.000000 4 O 4.651064 4.243905 4.788545 0.000000 5 N 5.468944 3.872590 5.517006 2.840305 0.000000 6 N 5.984275 5.181569 6.105940 3.094396 1.352231 7 N 7.657984 5.288001 5.430062 4.454974 2.190501 8 N 2.553320 5.243045 7.424749 2.768524 4.370397 9 N 9.349422 12.644593 13.137304 8.987714 10.100178 10 C 7.260966 5.823978 6.008854 4.044473 2.083239 11 C 6.608342 3.982803 5.083781 3.770210 1.344628 12 C 4.095762 3.021896 5.801197 2.419254 1.447036 13 C 4.035383 2.884650 4.878972 1.403777 2.488184 14 C 2.848528 2.997891 5.891175 2.440810 3.845894 15 C 3.718152 3.810712 5.632524 2.951388 5.044764 16 C 1.733800 4.213769 7.179608 2.945738 4.276672 17 C 1.718291 6.315201 9.541090 4.988937 5.934733 18 C 2.539866 6.324916 8.794099 4.082488 5.337004 19 C 8.192378 11.533021 12.243039 7.958342 9.108397 20 C 3.986410 7.605956 9.487554 4.750112 6.028659 21 C 4.704836 8.678005 10.824943 6.059897 6.997578 22 C 6.079100 9.900926 11.617007 6.941184 7.896132 23 C 6.761242 10.172304 11.204389 6.743582 7.944656 24 C 6.292598 9.280462 9.918240 5.597340 7.105468 25 C 4.975578 7.967312 8.988689 4.468520 6.098906 26 C 5.263943 2.374408 3.622359 2.357770 2.979379 27 C 6.429021 3.622960 2.346722 2.644869 3.598301 28 C 7.599083 4.075525 1.344141 4.029197 4.599038 29 C 7.841491 3.614966 2.350917 4.942667 5.073463 30 C 6.920944 2.342438 3.607690 4.794669 4.652924 31 C 5.597123 1.355070 4.064878 3.684054 3.643549 32 H 8.058954 6.898885 6.640551 4.772331 3.124763 33 H 6.771351 3.358760 4.874662 4.246915 2.133572 34 H 4.134377 4.783027 5.735157 0.973789 3.225650 35 H 2.847533 2.274525 6.229386 3.356971 4.116903 36 H 2.454461 7.225637 10.619876 6.051556 6.859976 37 H 4.432770 8.680695 11.346365 6.560518 7.243647 38 H 6.778235 10.755078 12.655897 7.958123 8.733959 39 H 7.115182 9.726662 9.764457 5.786276 7.437847 40 H 4.914602 7.361991 7.996927 3.632314 5.622921 41 H 6.572208 4.511509 2.587581 2.245941 3.716733 42 H 8.875733 4.501295 2.595322 5.985940 6.035395 43 H 7.359360 2.554867 4.506132 5.764094 5.387051 44 H 4.133155 2.332372 6.141225 3.360035 2.075828 45 H 3.538635 3.866050 6.737704 2.712085 2.044539 46 H 4.209715 4.653204 5.518071 2.611996 5.165895 47 H 3.468458 4.386855 6.610232 3.936399 5.954361 48 H 4.613107 3.477429 4.914552 3.344808 5.238404 6 7 8 9 10 6 N 0.000000 7 N 2.261565 0.000000 8 N 4.463494 6.423250 0.000000 9 N 9.119261 11.211667 7.625023 0.000000 10 C 1.319967 1.359454 5.748506 9.900946 0.000000 11 C 2.203670 1.320927 5.644823 11.274699 2.087683 12 C 2.436568 3.601610 3.344873 9.963630 3.473484 13 C 3.302289 4.373924 2.956932 9.970907 4.272983 14 C 4.628628 5.867484 2.474811 10.038048 5.724818 15 C 5.747198 6.876450 3.182791 10.375940 6.759050 16 C 4.749446 6.432250 1.302664 8.885524 6.008325 17 C 6.071198 8.064640 2.305076 7.760387 7.389443 18 C 5.268242 7.374929 1.379603 6.862487 6.574146 19 C 8.195831 10.345107 6.482754 1.159722 9.062988 20 C 5.631800 7.859950 2.463300 5.387839 6.859801 21 C 6.515393 8.768269 3.726285 4.831163 7.705526 22 C 7.223372 9.478556 4.871048 3.508513 8.306426 23 C 7.149589 9.361609 5.079934 2.595354 8.136804 24 C 6.351216 8.513200 4.247550 3.509871 7.335745 25 C 5.541381 7.723319 2.868386 4.832667 6.656856 26 C 4.001428 4.279274 4.422365 11.313594 4.597192 27 C 4.343783 4.330980 5.190336 11.489888 4.673232 28 C 5.407676 4.864523 6.541473 12.805148 5.488108 29 C 6.101315 5.328125 7.210779 13.888576 6.167906 30 C 5.863516 5.282289 6.683044 13.752320 6.110267 31 C 4.881973 4.777103 5.351968 12.529894 5.373978 32 H 2.099047 2.151109 6.380528 9.615834 1.080749 33 H 3.231794 2.148227 6.121202 12.212990 3.147342 34 H 3.252161 4.995473 1.934759 8.132770 4.370263 35 H 5.106053 6.105096 3.316689 10.931867 6.142788 36 H 6.942026 8.962460 3.347689 7.717848 8.249465 37 H 6.879573 9.088866 4.065503 5.634817 8.095953 38 H 8.041373 10.281018 5.828099 3.490197 9.094538 39 H 6.614172 8.660484 4.887817 3.492663 7.475448 40 H 5.154966 7.220359 2.524852 5.646473 6.240590 41 H 4.134179 4.402944 4.941115 10.689955 4.475303 42 H 7.037912 6.035693 8.285590 14.891477 6.976683 43 H 6.662120 5.962756 7.441176 14.660988 6.884689 44 H 3.260866 3.971265 4.038608 10.877738 4.124570 45 H 2.517332 4.194791 2.735355 9.115589 3.752059 46 H 5.641573 6.902098 3.003020 9.652815 6.636831 47 H 6.653953 7.874205 3.486408 10.575040 7.729583 48 H 6.076748 6.861501 4.185451 11.332871 6.940280 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 C 3.343307 1.553586 0.000000 14 C 4.761061 2.549754 1.563957 0.000000 15 C 5.837605 3.921412 2.559944 1.535496 0.000000 16 C 5.441427 2.967579 2.521361 1.506410 2.487576 17 C 7.218497 4.773853 4.810718 3.917154 4.684664 18 C 6.663124 4.354242 4.257290 3.669185 4.360318 19 C 10.320513 8.892695 8.892047 8.910693 9.277890 20 C 7.364694 5.317786 5.262679 4.931839 5.495685 21 C 8.333707 6.337605 6.493212 6.137936 6.787682 22 C 9.203409 7.409577 7.555652 7.334518 7.902979 23 C 9.205723 7.603707 7.590150 7.529054 7.943156 24 C 8.337547 6.779651 6.571973 6.589840 6.879554 25 C 7.374170 5.594030 5.324027 5.230312 5.568499 26 C 3.217929 2.512226 1.526222 2.538050 3.004122 27 C 3.598869 3.566866 2.532851 3.629333 3.682925 28 C 4.232832 4.701719 3.806330 4.779296 4.686417 29 C 4.541029 5.063388 4.350674 5.133846 5.128026 30 C 4.239546 4.382933 3.849011 4.427743 4.661049 31 C 3.582738 3.107837 2.563050 3.125055 3.626664 32 H 3.131146 4.459890 5.201367 6.633843 7.613410 33 H 1.080502 2.856353 3.533853 4.814182 5.835957 34 H 4.357523 2.650536 1.924610 2.493807 3.082591 35 H 4.878141 2.751531 2.166672 1.092228 2.154833 36 H 8.142958 5.731960 5.869750 4.953878 5.684614 37 H 8.572853 6.486191 6.781721 6.303522 7.067642 38 H 10.031624 8.262029 8.512130 8.264142 8.883666 39 H 8.590065 7.243189 6.917011 7.065326 7.216749 40 H 6.840581 5.127962 4.620622 4.608441 4.789511 41 H 3.899631 3.805992 2.724604 3.871230 3.833525 42 H 5.364638 6.107893 5.433514 6.185654 6.096197 43 H 4.897752 5.066033 4.698250 5.102191 5.374273 44 H 2.737975 1.090480 2.190017 2.810302 4.228792 45 H 3.309941 1.090373 2.180577 2.760252 4.196909 46 H 6.016398 4.218718 2.780143 2.168987 1.091969 47 H 6.795653 4.716255 3.511056 2.172041 1.092417 48 H 5.800347 4.242748 2.824385 2.173841 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431582 0.000000 18 C 2.226560 1.365969 0.000000 19 C 7.735404 6.614055 5.702769 0.000000 20 C 3.596513 2.537573 1.474736 4.228118 0.000000 21 C 4.717049 3.035005 2.503596 3.719807 1.400102 22 C 5.972991 4.411784 3.775533 2.453629 2.420827 23 C 6.316693 5.203012 4.267146 1.435632 2.792487 24 C 5.538190 4.939114 3.764695 2.454223 2.420796 25 C 4.155487 3.756467 2.486748 3.720702 1.399682 26 C 3.866615 6.243178 5.749876 10.263719 6.751843 27 C 4.882789 7.242287 6.557762 10.505675 7.368156 28 C 6.138540 8.535950 7.911784 11.842141 8.749794 29 C 6.585630 8.990989 8.552686 12.886070 9.541926 30 C 5.873684 8.212565 7.955523 12.698460 9.081163 31 C 4.527071 6.846628 6.598050 11.454767 7.748052 32 H 6.802800 8.005304 7.101862 8.873082 7.178108 33 H 5.698871 7.611640 7.191957 11.227900 8.045542 34 H 2.460200 4.202804 3.182929 7.075771 3.778202 35 H 2.119957 4.266537 4.328862 9.791091 5.699072 36 H 3.490071 1.079748 2.208441 6.611011 2.939612 37 H 4.822918 2.753720 2.729040 4.585016 2.160863 38 H 6.859961 5.077691 4.648958 2.674662 3.403795 39 H 6.179713 5.875567 4.633398 2.675701 3.403839 40 H 3.777650 4.022555 2.686041 4.594352 2.150580 41 H 4.905037 7.145910 6.287211 9.748823 6.910654 42 H 7.650948 10.058867 9.630633 13.905057 10.613966 43 H 6.516830 8.770546 8.654111 13.589156 9.854765 44 H 3.358768 5.097503 4.952776 9.790336 6.060751 45 H 2.576701 3.927765 3.506611 8.031599 4.421927 46 H 2.771949 4.807631 4.203937 8.591841 5.104270 47 H 2.697766 4.501709 4.416767 9.467398 5.611258 48 H 3.440291 5.716871 5.413133 10.251008 6.539258 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407704 1.399551 0.000000 24 C 2.788638 2.426043 1.398989 0.000000 25 C 2.413992 2.788851 2.407823 1.386158 0.000000 26 C 8.007713 9.045036 9.002069 7.908972 6.706098 27 C 8.682577 9.585806 9.343931 8.138462 7.062334 28 C 10.065790 10.969274 10.704886 9.479424 8.427525 29 C 10.820269 11.823422 11.686055 10.516191 9.382857 30 C 10.294232 11.397767 11.422879 10.347107 9.124381 31 C 8.937378 10.065205 10.150201 9.124860 7.869885 32 H 7.933948 8.366297 8.091628 7.344507 6.857582 33 H 9.044056 10.000883 10.060885 9.174032 8.127596 34 H 5.096700 5.982569 5.822323 4.712968 3.531784 35 H 6.793280 8.061551 8.386358 7.535074 6.162638 36 H 2.942406 4.261600 5.272016 5.280604 4.280601 37 H 1.084462 2.133576 3.385830 3.872856 3.401541 38 H 2.147153 1.083887 2.157022 3.407674 3.872710 39 H 3.872613 3.407798 2.156481 1.083983 2.147768 40 H 3.395203 3.872405 3.391064 2.142753 1.083570 41 H 8.243827 9.032150 8.658302 7.400103 6.425767 42 H 11.898362 12.890421 12.725158 11.535712 10.424228 43 H 11.020672 12.176370 12.284966 11.255661 10.000238 44 H 6.998060 8.150552 8.471336 7.718911 6.494552 45 H 5.340341 6.428688 6.725321 6.024562 4.850966 46 H 6.463049 7.449974 7.320350 6.160296 4.928926 47 H 6.816767 7.973866 8.116488 7.143532 5.827445 48 H 7.844788 8.946923 8.939138 7.825586 6.543434 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428751 1.385028 0.000000 30 C 2.442887 2.786030 2.381068 1.390396 0.000000 31 C 1.394833 2.379003 2.720770 2.393901 1.384247 32 H 5.569014 5.504480 6.286930 7.056174 7.107679 33 H 3.042081 3.525271 3.900248 3.889584 3.446297 34 H 3.197067 3.608708 4.993197 5.876815 5.635320 35 H 2.757497 4.039228 4.997822 5.054439 4.098321 36 H 7.296718 8.317396 9.605970 10.030517 9.207542 37 H 8.305207 9.120661 10.489308 11.129258 10.478924 38 H 10.016283 10.601804 11.986080 12.810022 12.338648 39 H 8.136856 8.182105 9.470296 10.599999 10.572425 40 H 5.901621 6.143151 7.486757 8.491149 8.323728 41 H 2.145776 1.081631 2.146205 3.402927 3.867556 42 H 3.907845 3.404513 2.147310 1.083163 2.162456 43 H 3.409950 3.868945 3.377691 2.162440 1.083413 44 H 2.749628 3.988853 4.923831 4.982584 4.054670 45 H 3.461236 4.469559 5.690295 6.120794 5.429626 46 H 3.332304 3.678644 4.771953 5.477856 5.250104 47 H 4.010969 4.743614 5.668200 5.992043 5.428095 48 H 2.669208 3.205909 3.957820 4.273111 3.878579 31 32 33 34 35 31 C 0.000000 32 H 6.412133 0.000000 33 H 2.986759 4.162021 0.000000 34 H 4.435336 5.005925 4.923268 0.000000 35 H 2.822689 7.125949 4.725427 3.495774 0.000000 36 H 7.844049 8.817840 8.541721 5.242696 5.211692 37 H 9.100129 8.391336 9.217628 5.626983 6.805701 38 H 10.991563 9.111850 10.833740 7.003203 8.928563 39 H 9.426388 7.393519 9.452139 4.998798 8.072906 40 H 7.127066 6.506777 7.553156 2.756910 5.623721 41 H 3.366902 5.161813 4.103406 3.168202 4.521882 42 H 3.386797 7.816419 4.651696 6.930083 6.061917 43 H 2.135449 7.901034 3.968653 6.556971 4.570904 44 H 2.818304 5.160009 2.703247 3.631391 2.566307 45 H 4.112559 4.600465 3.799749 2.536936 3.068873 46 H 4.259885 7.383605 6.171614 2.653761 3.061275 47 H 4.434635 8.582872 6.759355 3.896681 2.513795 48 H 3.079032 7.835381 5.638507 3.748024 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.727041 2.458062 0.000000 39 H 6.291064 4.956793 4.302384 0.000000 40 H 4.746641 4.297491 4.956272 2.472723 0.000000 41 H 8.221641 8.793479 10.070452 7.341214 5.461866 42 H 11.094488 12.212347 13.881487 11.578864 9.512868 43 H 9.716349 11.121539 13.085406 11.533485 9.241248 44 H 5.987799 7.000872 8.946967 8.243632 6.076246 45 H 4.833492 5.444937 7.240883 6.599605 4.559992 46 H 5.818597 6.900652 8.477194 6.381482 4.041145 47 H 5.393761 7.007652 8.908122 7.554464 5.156263 48 H 6.714712 8.126309 9.937640 8.086895 5.700821 41 42 43 44 45 41 H 0.000000 42 H 4.287690 0.000000 43 H 4.950552 2.519187 0.000000 44 H 4.471389 5.979407 4.534684 0.000000 45 H 4.538835 7.175899 6.085586 1.772362 0.000000 46 H 3.518022 6.438085 6.084761 4.762072 4.408657 47 H 4.912236 6.911911 6.008884 4.910539 4.851420 48 H 3.563467 5.174682 4.577227 4.425573 4.754899 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771402 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321115 0.0729820 0.0655299 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5307486299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4882945056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000039 -0.000006 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2413 617. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2706 2641. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000152 0.000001951 0.000001648 2 9 -0.000000587 0.000002500 0.000001631 3 9 -0.000001435 0.000000195 -0.000000051 4 8 -0.000001167 0.000000203 -0.000000782 5 7 -0.000001857 -0.000001414 -0.000001714 6 7 0.000000871 0.000000139 0.000000079 7 7 0.000001531 -0.000003402 0.000000786 8 7 0.000000055 0.000000081 0.000000162 9 7 -0.000000693 -0.000002586 -0.000002615 10 6 0.000004472 0.000000104 -0.000001333 11 6 0.000001751 0.000000946 0.000001557 12 6 0.000001965 -0.000000354 0.000000239 13 6 0.000000013 -0.000001284 0.000001040 14 6 0.000000450 0.000001897 -0.000000218 15 6 -0.000002064 0.000000535 0.000000578 16 6 -0.000000921 0.000001637 0.000001070 17 6 -0.000000221 0.000000943 -0.000000564 18 6 0.000000484 0.000000186 -0.000000403 19 6 0.000001300 -0.000003505 -0.000000588 20 6 -0.000000558 -0.000000345 -0.000000655 21 6 0.000000450 -0.000002020 -0.000000036 22 6 -0.000001095 -0.000000305 -0.000000586 23 6 -0.000000722 -0.000001422 -0.000000801 24 6 -0.000001187 -0.000002169 -0.000002169 25 6 0.000000695 -0.000000127 -0.000000538 26 6 -0.000000731 -0.000000105 0.000000627 27 6 -0.000000617 0.000000762 0.000000061 28 6 -0.000001392 0.000001053 -0.000001627 29 6 -0.000001333 0.000000263 0.000001194 30 6 0.000001087 0.000001574 -0.000000710 31 6 0.000001598 0.000000600 0.000000791 32 1 0.000002028 -0.000002053 0.000000117 33 1 0.000001106 0.000000007 0.000000513 34 1 -0.000000456 0.000000207 -0.000000408 35 1 0.000000114 0.000001171 0.000001154 36 1 -0.000000204 0.000000775 0.000000729 37 1 0.000001197 -0.000000042 0.000000295 38 1 0.000000950 -0.000001274 -0.000000642 39 1 -0.000000623 -0.000001900 -0.000001315 40 1 -0.000000837 -0.000001098 -0.000000531 41 1 -0.000000535 -0.000000654 0.000000057 42 1 -0.000000752 0.000000980 0.000000907 43 1 -0.000000185 0.000001928 0.000001253 44 1 0.000001449 0.000001298 0.000001021 45 1 0.000000763 0.000000128 0.000000490 46 1 -0.000001475 0.000000693 -0.000000274 47 1 -0.000001427 0.000001810 0.000000475 48 1 -0.000001407 0.000001492 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004472 RMS 0.000001222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001682 RMS 0.000000441 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= 1.51D-10 DEPred=-6.29D-12 R=-2.39D+01 Trust test=-2.39D+01 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00156 0.00388 0.00409 0.00741 Eigenvalues --- 0.00848 0.00957 0.01058 0.01409 0.01567 Eigenvalues --- 0.01612 0.01703 0.01917 0.01934 0.02014 Eigenvalues --- 0.02076 0.02121 0.02128 0.02149 0.02153 Eigenvalues --- 0.02196 0.02219 0.02226 0.02287 0.02356 Eigenvalues --- 0.02392 0.02440 0.02495 0.02536 0.02693 Eigenvalues --- 0.02768 0.03257 0.03388 0.03765 0.04134 Eigenvalues --- 0.04271 0.04784 0.05188 0.05370 0.05459 Eigenvalues --- 0.05556 0.05624 0.06028 0.06418 0.06726 Eigenvalues --- 0.07449 0.08322 0.09211 0.09826 0.11417 Eigenvalues --- 0.11789 0.12710 0.13639 0.13875 0.14151 Eigenvalues --- 0.15031 0.15448 0.15520 0.15759 0.15812 Eigenvalues --- 0.15962 0.15991 0.16039 0.16217 0.16476 Eigenvalues --- 0.17129 0.18487 0.19228 0.19654 0.20102 Eigenvalues --- 0.21508 0.21678 0.21775 0.22061 0.22518 Eigenvalues --- 0.22963 0.23309 0.23594 0.23928 0.24240 Eigenvalues --- 0.25055 0.25509 0.25879 0.26402 0.27874 Eigenvalues --- 0.28314 0.28482 0.29754 0.30441 0.31407 Eigenvalues --- 0.31887 0.33094 0.33665 0.34284 0.34427 Eigenvalues --- 0.34594 0.34715 0.35017 0.35272 0.35405 Eigenvalues --- 0.35461 0.35537 0.35564 0.35649 0.35818 Eigenvalues --- 0.36074 0.36113 0.36153 0.36595 0.36859 Eigenvalues --- 0.37257 0.37471 0.39509 0.40015 0.41640 Eigenvalues --- 0.42408 0.43661 0.44189 0.44795 0.45634 Eigenvalues --- 0.45989 0.46458 0.46894 0.47053 0.47858 Eigenvalues --- 0.48406 0.49052 0.49979 0.50163 0.50728 Eigenvalues --- 0.51887 0.52587 0.54827 0.55552 0.60078 Eigenvalues --- 0.61463 0.67956 1.27386 Eigenvalue 1 is 1.27D-07 Eigenvector: D15 D16 D14 D75 D73 1 -0.32356 -0.32132 -0.25705 -0.23301 -0.22174 D18 D76 D19 D32 D74 1 -0.19605 -0.19543 -0.19381 -0.18743 -0.18417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 116 115 114 113 112 RFO step: Lambda=-1.00231409D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00975 0.12510 0.00825 0.85623 0.00067 Iteration 1 RMS(Cart)= 0.00003342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 -0.00001 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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-3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.660346D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992417 7.926278 6.674487 2 9 0 -2.012818 10.810195 2.836188 3 9 0 2.405693 9.478109 -0.005470 4 8 0 1.073164 8.394353 4.464428 5 7 0 1.118376 11.165217 5.087053 6 7 0 2.145386 10.902009 5.926400 7 7 0 2.710373 12.537595 4.470271 8 7 0 -0.510279 7.358256 6.485312 9 7 0 3.788272 4.284516 11.982180 10 6 0 3.071107 11.749495 5.517592 11 6 0 1.475760 12.135534 4.227525 12 6 0 -0.105454 10.395141 5.143030 13 6 0 -0.065143 9.168719 4.190196 14 6 0 -1.364588 8.317173 4.369818 15 6 0 -1.370792 7.101473 3.431849 16 6 0 -1.497896 7.857764 5.798259 17 6 0 -2.208667 7.236073 8.038992 18 6 0 -0.890097 7.008179 7.764563 19 6 0 2.997581 4.747211 11.271072 20 6 0 0.110572 6.431327 8.681489 21 6 0 -0.107796 6.401579 10.064139 22 6 0 0.833107 5.847186 10.916917 23 6 0 2.017927 5.319308 10.391285 24 6 0 2.251949 5.351854 9.012391 25 6 0 1.301712 5.905058 8.168326 26 6 0 0.058993 9.653599 2.748380 27 6 0 1.184432 9.329540 1.992918 28 6 0 1.307930 9.805457 0.697721 29 6 0 0.345571 10.605357 0.104153 30 6 0 -0.782869 10.935008 0.846549 31 6 0 -0.904607 10.458178 2.140363 32 1 0 4.038771 11.805505 5.995617 33 1 0 0.813985 12.512978 3.461316 34 1 0 0.913099 7.954413 5.318299 35 1 0 -2.220334 8.953363 4.133339 36 1 0 -2.756995 7.022388 8.944271 37 1 0 -1.011008 6.829467 10.485063 38 1 0 0.658666 5.829545 11.986529 39 1 0 3.171155 4.943513 8.608240 40 1 0 1.476977 5.926903 7.099247 41 1 0 1.959546 8.711333 2.425291 42 1 0 0.477175 10.960371 -0.910680 43 1 0 -1.567713 11.557572 0.433974 44 1 0 -0.945217 11.045641 4.896462 45 1 0 -0.213814 10.059738 6.174862 46 1 0 -0.489607 6.482504 3.612915 47 1 0 -2.265643 6.497500 3.598680 48 1 0 -1.362889 7.423531 2.388155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899911 0.000000 3 F 8.727519 5.419659 0.000000 4 O 4.651064 4.243906 4.788543 0.000000 5 N 5.468939 3.872571 5.517001 2.840316 0.000000 6 N 5.984282 5.181554 6.105925 3.094408 1.352232 7 N 7.657978 5.287974 5.430059 4.454991 2.190501 8 N 2.553320 5.243053 7.424750 2.768530 4.370423 9 N 9.349427 12.644616 13.137302 8.987724 10.100257 10 C 7.260972 5.823959 6.008842 4.044491 2.083243 11 C 6.608333 3.982778 5.083791 3.770231 1.344628 12 C 4.095754 3.021892 5.801194 2.419255 1.447035 13 C 4.035380 2.884652 4.878971 1.403776 2.488186 14 C 2.848530 2.997896 5.891174 2.440807 3.845893 15 C 3.718154 3.810725 5.632530 2.951386 5.044767 16 C 1.733800 4.213770 7.179609 2.945739 4.276674 17 C 1.718290 6.315209 9.541090 4.988941 5.934756 18 C 2.539867 6.324928 8.794100 4.082495 5.337040 19 C 8.192383 11.533046 12.243044 7.958356 9.108475 20 C 3.986412 7.605972 9.487556 4.750122 6.028711 21 C 4.704837 8.678034 10.824956 6.059915 6.997652 22 C 6.079101 9.900956 11.617020 6.941203 7.896211 23 C 6.761245 10.172327 11.204396 6.743598 7.944729 24 C 6.292602 9.280475 9.918238 5.597348 7.105524 25 C 4.975584 7.967319 8.988682 4.468522 6.098945 26 C 5.263939 2.374410 3.622359 2.357766 2.979375 27 C 6.429020 3.622961 2.346722 2.644866 3.598297 28 C 7.599081 4.075525 1.344141 4.029195 4.599034 29 C 7.841486 3.614964 2.350916 4.942664 5.073456 30 C 6.920941 2.342438 3.607688 4.794667 4.652913 31 C 5.597120 1.355072 4.064876 3.684051 3.643535 32 H 8.058962 6.898867 6.640539 4.772350 3.124767 33 H 6.771335 3.358730 4.874686 4.246937 2.133572 34 H 4.134379 4.783028 5.735155 0.973789 3.225659 35 H 2.847533 2.274530 6.229383 3.356969 4.116898 36 H 2.454457 7.225646 10.619876 6.051562 6.860005 37 H 4.432772 8.680732 11.346384 6.560540 7.243723 38 H 6.778236 10.755112 12.655914 7.958144 8.734042 39 H 7.115189 9.726670 9.764450 5.786281 7.437894 40 H 4.914611 7.361989 7.996911 3.632306 5.622940 41 H 6.572207 4.511510 2.587584 2.245936 3.716731 42 H 8.875728 4.501293 2.595320 5.985936 6.035388 43 H 7.359353 2.554862 4.506132 5.764090 5.387036 44 H 4.133138 2.332367 6.141228 3.360036 2.075822 45 H 3.538631 3.866050 6.737701 2.712085 2.044540 46 H 4.209722 4.653213 5.518072 2.611990 5.165897 47 H 3.468457 4.386873 6.610242 3.936394 5.954362 48 H 4.613107 3.477446 4.914564 3.344811 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463532 6.423281 0.000000 9 N 9.119362 11.211778 7.625024 0.000000 10 C 1.319968 1.359453 5.748546 9.901068 0.000000 11 C 2.203669 1.320927 5.644850 11.274789 2.087685 12 C 2.436568 3.601610 3.344888 9.963675 3.473486 13 C 3.302292 4.373929 2.956937 9.970921 4.272990 14 C 4.628633 5.867484 2.474808 10.038045 5.724824 15 C 5.747205 6.876457 3.182775 10.375903 6.759060 16 C 4.749458 6.432255 1.302665 8.885525 6.008338 17 C 6.071236 8.064667 2.305075 7.760394 7.389482 18 C 5.268294 7.374971 1.379602 6.862490 6.574199 19 C 8.195932 10.345215 6.482758 1.159722 9.063108 20 C 5.631872 7.860015 2.463301 5.387842 6.859878 21 C 6.515488 8.768360 3.726289 4.831168 7.705629 22 C 7.223474 9.478657 4.871052 3.508522 8.306539 23 C 7.149685 9.361707 5.079938 2.595354 8.136914 24 C 6.351293 8.513277 4.247551 3.509864 7.335833 25 C 5.541438 7.723373 2.868386 4.832662 6.656921 26 C 4.001421 4.279271 4.422366 11.313604 4.597189 27 C 4.343773 4.330981 5.190338 11.489892 4.673227 28 C 5.407665 4.864521 6.541474 12.805152 5.488099 29 C 6.101302 5.328116 7.210778 13.888584 6.167894 30 C 5.863501 5.282271 6.683046 13.752333 6.110250 31 C 4.881959 4.777084 5.351971 12.529908 5.373963 32 H 2.099048 2.151111 6.380570 9.615974 1.080750 33 H 3.231793 2.148228 6.121223 12.213071 3.147344 34 H 3.252174 4.995488 1.934768 8.132778 4.370282 35 H 5.106055 6.105089 3.316689 10.931871 6.142789 36 H 6.942071 8.962494 3.347689 7.717860 8.249511 37 H 6.879668 9.088957 4.065509 5.634823 8.096055 38 H 8.041479 10.281127 5.828103 3.490211 9.094659 39 H 6.614237 8.660554 4.887818 3.492647 7.475527 40 H 5.154999 7.220390 2.524852 5.646464 6.240629 41 H 4.134169 4.402950 4.941115 10.689952 4.475301 42 H 7.037897 6.035682 8.285589 14.891483 6.976667 43 H 6.662102 5.962731 7.441176 14.661002 6.884668 44 H 3.260863 3.971259 4.038616 10.877782 4.124568 45 H 2.517336 4.194792 2.735375 9.115637 3.752064 46 H 5.641580 6.902106 3.003003 9.652771 6.636842 47 H 6.653958 7.874208 3.486380 10.574983 7.729591 48 H 6.076757 6.861511 4.185439 11.332838 6.940293 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 C 3.343316 1.553586 0.000000 14 C 4.761061 2.549751 1.563954 0.000000 15 C 5.837613 3.921412 2.559945 1.535497 0.000000 16 C 5.441429 2.967576 2.521359 1.506410 2.487574 17 C 7.218517 4.773867 4.810722 3.917152 4.684647 18 C 6.663159 4.354264 4.257298 3.669183 4.360297 19 C 10.320601 8.892741 8.892064 8.910693 9.277858 20 C 7.364748 5.317818 5.262690 4.931837 5.495658 21 C 8.333783 6.337654 6.493234 6.137940 6.787656 22 C 9.203492 7.409626 7.555673 7.334521 7.902952 23 C 9.205803 7.603750 7.590168 7.529055 7.943128 24 C 8.337609 6.779679 6.571981 6.589837 6.879526 25 C 7.374214 5.594049 5.324030 5.230308 5.568474 26 C 3.217934 2.512226 1.526222 2.538046 3.004124 27 C 3.598881 3.566864 2.532851 3.629331 3.682930 28 C 4.232841 4.701719 3.806330 4.779293 4.686421 29 C 4.541031 5.063388 4.350674 5.133842 5.128027 30 C 4.239536 4.382933 3.849011 4.427740 4.661053 31 C 3.582725 3.107834 2.563050 3.125053 3.626669 32 H 3.131149 4.459891 5.201374 6.633850 7.613422 33 H 1.080503 2.856354 3.533864 4.814180 5.835966 34 H 4.357539 2.650533 1.924607 2.493806 3.082590 35 H 4.878134 2.751530 2.166671 1.092228 2.154833 36 H 8.142982 5.731978 5.869756 4.953875 5.684594 37 H 8.572931 6.486245 6.781748 6.303531 7.067621 38 H 10.031713 8.262083 8.512155 8.264147 8.883639 39 H 8.590121 7.243210 6.917015 7.065322 7.216724 40 H 6.840605 5.127965 4.620615 4.608434 4.789490 41 H 3.899647 3.805987 2.724602 3.871229 3.833531 42 H 5.364638 6.107893 5.433513 6.185649 6.096198 43 H 4.897734 5.066030 4.698249 5.102187 5.374276 44 H 2.737968 1.090480 2.190018 2.810296 4.228790 45 H 3.309941 1.090374 2.180577 2.760253 4.196910 46 H 6.016407 4.218715 2.780140 2.168988 1.091969 47 H 6.795658 4.716253 3.511055 2.172042 1.092416 48 H 5.800360 4.242753 2.824391 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735408 6.614061 5.702773 0.000000 20 C 3.596513 2.537575 1.474737 4.228121 0.000000 21 C 4.717052 3.035006 2.503598 3.719810 1.400103 22 C 5.972994 4.411785 3.775535 2.453634 2.420829 23 C 6.316697 5.203016 4.267148 1.435633 2.792489 24 C 5.538192 4.939118 3.764697 2.454220 2.420797 25 C 4.155488 3.756474 2.486750 3.720701 1.399683 26 C 3.866612 6.243179 5.749880 10.263733 6.751850 27 C 4.882789 7.242288 6.557765 10.505684 7.368161 28 C 6.138539 8.535950 7.911786 11.842150 8.749799 29 C 6.585627 8.990988 8.552687 12.886082 9.541931 30 C 5.873681 8.212567 7.955527 12.698477 9.081171 31 C 4.527069 6.846631 6.598056 11.454784 7.748061 32 H 6.802815 8.005346 7.101919 8.873219 7.178192 33 H 5.698869 7.611653 7.191985 11.227979 8.045587 34 H 2.460203 4.202809 3.182936 7.075784 3.778212 35 H 2.119956 4.266538 4.328864 9.791097 5.699075 36 H 3.490068 1.079748 2.208443 6.611020 2.939617 37 H 4.822923 2.753722 2.729043 4.585018 2.160864 38 H 6.859964 5.077693 4.648961 2.674669 3.403797 39 H 6.179716 5.875573 4.633401 2.675694 3.403840 40 H 3.777653 4.022564 2.686046 4.594348 2.150581 41 H 4.905038 7.145909 6.287211 9.748827 6.910655 42 H 7.650944 10.058865 9.630634 13.905067 10.613969 43 H 6.516825 8.770545 8.654114 13.589173 9.854772 44 H 3.358758 5.097510 4.952792 9.790380 6.060777 45 H 2.576701 3.927786 3.506640 8.031647 4.421965 46 H 2.771951 4.807618 4.203916 8.591803 5.104241 47 H 2.697759 4.501678 4.416730 9.467346 5.611214 48 H 3.440290 5.716856 5.413116 10.250981 6.539237 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788636 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407824 1.386157 0.000000 26 C 8.007732 9.045055 9.002083 7.908976 6.706096 27 C 8.682593 9.585821 9.343942 8.138464 7.062329 28 C 10.065806 10.969290 10.704896 9.479425 8.427520 29 C 10.820287 11.823440 11.686067 10.516192 9.382851 30 C 10.294254 11.397790 11.422895 10.347111 9.124379 31 C 8.937401 10.065227 10.150217 9.124866 7.869885 32 H 7.934060 8.366423 8.091752 7.344608 6.857655 33 H 9.044122 10.000956 10.060955 9.174087 8.127633 34 H 5.096716 5.982585 5.822337 4.712977 3.531788 35 H 6.793291 8.061561 8.386364 7.535074 6.162637 36 H 2.942408 4.261604 5.272022 5.280611 4.280611 37 H 1.084462 2.133573 3.385827 3.872853 3.401541 38 H 2.147154 1.083887 2.157021 3.407673 3.872711 39 H 3.872611 3.407797 2.156480 1.083983 2.147768 40 H 3.395203 3.872405 3.391063 2.142752 1.083570 41 H 8.243838 9.032160 8.658308 7.400101 6.425758 42 H 11.898379 12.890438 12.725169 11.535711 10.424222 43 H 11.020694 12.176392 12.284982 11.255665 10.000236 44 H 6.998105 8.150598 8.471375 7.718935 6.494566 45 H 5.340397 6.428742 6.725368 6.024594 4.850988 46 H 6.463019 7.449942 7.320317 6.160263 4.928897 47 H 6.816719 7.973817 8.116440 7.143488 5.827407 48 H 7.844767 8.946902 8.939115 7.825562 6.543412 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428751 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394832 2.379002 2.720769 2.393900 1.384247 32 H 5.569011 5.504476 6.286922 7.056163 7.107663 33 H 3.042095 3.525294 3.900271 3.889598 3.446294 34 H 3.197063 3.608706 4.993195 5.876811 5.635317 35 H 2.757494 4.039226 4.997818 5.054433 4.098318 36 H 7.296720 8.317398 9.605971 10.030517 9.207544 37 H 8.305233 9.120683 10.489331 11.129283 10.478954 38 H 10.016306 10.601823 11.986100 12.810045 12.338676 39 H 8.136856 8.182102 9.470291 10.599995 10.572425 40 H 5.901609 6.143136 7.486741 8.491134 8.323716 41 H 2.145776 1.081632 2.146208 3.402929 3.867556 42 H 3.907845 3.404512 2.147309 1.083162 2.162454 43 H 3.409950 3.868945 3.377690 2.162440 1.083413 44 H 2.749632 3.988856 4.923835 4.982590 4.054675 45 H 3.461236 4.469557 5.690294 6.120794 5.429626 46 H 3.332301 3.678643 4.771951 5.477851 5.250103 47 H 4.010972 4.743621 5.668207 5.992048 5.428105 48 H 2.669216 3.205921 3.957830 4.273115 3.878588 31 32 33 34 35 31 C 0.000000 32 H 6.412119 0.000000 33 H 2.986751 4.162024 0.000000 34 H 4.435333 5.005946 4.923283 0.000000 35 H 2.822687 7.125952 4.725417 3.495774 0.000000 36 H 7.844053 8.817891 8.541737 5.242703 5.211692 37 H 9.100159 8.391445 9.217696 5.627001 6.805719 38 H 10.991590 9.111982 10.833819 7.003220 8.928576 39 H 9.426389 7.393611 9.452188 4.998804 8.072905 40 H 7.127056 6.506823 7.553177 2.756906 5.623716 41 H 3.366901 5.161812 4.103433 3.168198 4.521880 42 H 3.386795 7.816404 4.651708 6.930079 6.061911 43 H 2.135448 7.901013 3.968638 6.556967 4.570899 44 H 2.818306 5.160007 2.703241 3.631387 2.566302 45 H 4.112559 4.600469 3.799748 2.536932 3.068877 46 H 4.259885 7.383618 6.171625 2.653759 3.061275 47 H 4.434645 8.582882 6.759360 3.896676 2.513798 48 H 3.079043 7.835395 5.638522 3.748027 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336607 0.000000 38 H 4.727044 2.458059 0.000000 39 H 6.291074 4.956791 4.302382 0.000000 40 H 4.746654 4.297492 4.956272 2.472722 0.000000 41 H 8.221642 8.793494 10.070465 7.341207 5.461849 42 H 11.094486 12.212372 13.881510 11.578858 9.512851 43 H 9.716349 11.121569 13.085434 11.533484 9.241235 44 H 5.987810 7.000923 8.947019 8.243651 6.076246 45 H 4.833517 5.444998 7.240941 6.599629 4.559999 46 H 5.818581 6.900627 8.477163 6.381453 4.041120 47 H 5.393726 7.007609 8.908073 7.554425 5.156235 48 H 6.714693 8.126294 9.937619 8.086873 5.700801 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950553 2.519188 0.000000 44 H 4.471389 5.979412 4.534686 0.000000 45 H 4.538829 7.175898 6.085585 1.772360 0.000000 46 H 3.518022 6.438080 6.084759 4.762069 4.408655 47 H 4.912241 6.911916 6.008893 4.910535 4.851418 48 H 3.563480 5.174686 4.577233 4.425578 4.754904 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321113 0.0729815 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5288238955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4863698062 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000065 0.000008 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3520 704. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3137 761. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000049 0.000001364 0.000000865 2 9 0.000000407 0.000001710 0.000001198 3 9 -0.000001360 -0.000000056 -0.000000362 4 8 -0.000000538 -0.000000001 0.000000107 5 7 0.000001280 -0.000000577 0.000000089 6 7 0.000001175 -0.000000690 0.000000146 7 7 0.000001530 -0.000001023 0.000000263 8 7 -0.000000011 0.000000314 0.000000157 9 7 -0.000000165 -0.000002813 -0.000001600 10 6 0.000002086 -0.000001801 -0.000000673 11 6 0.000001658 -0.000000039 0.000000190 12 6 0.000000912 0.000000287 0.000000402 13 6 0.000000044 0.000000101 0.000000117 14 6 -0.000000593 0.000001105 0.000000565 15 6 -0.000001269 0.000001043 0.000000231 16 6 -0.000000255 0.000000796 0.000000459 17 6 0.000000303 0.000000783 0.000000620 18 6 -0.000000023 0.000000361 0.000000044 19 6 -0.000000003 -0.000002715 -0.000001751 20 6 -0.000000098 -0.000000539 -0.000000295 21 6 0.000000398 -0.000000489 -0.000000325 22 6 0.000000141 -0.000001226 -0.000000551 23 6 -0.000000154 -0.000001604 -0.000001132 24 6 -0.000000472 -0.000001697 -0.000001348 25 6 -0.000000850 -0.000001060 -0.000000642 26 6 -0.000000293 0.000000747 0.000000197 27 6 -0.000000691 0.000000241 -0.000000123 28 6 -0.000000622 0.000000327 -0.000000341 29 6 -0.000000507 0.000000964 0.000000637 30 6 -0.000000259 0.000001485 0.000000690 31 6 -0.000000087 0.000001292 0.000000678 32 1 0.000001906 -0.000002086 -0.000000499 33 1 0.000001419 -0.000000020 0.000000632 34 1 -0.000000305 -0.000000459 -0.000000232 35 1 -0.000000057 0.000001599 0.000000860 36 1 0.000000235 0.000001039 0.000000790 37 1 0.000000648 -0.000000099 0.000000081 38 1 0.000000640 -0.000001271 -0.000000593 39 1 -0.000000943 -0.000002073 -0.000001532 40 1 -0.000000884 -0.000000941 -0.000000898 41 1 -0.000000908 -0.000000329 -0.000000581 42 1 -0.000000687 0.000001107 0.000000321 43 1 0.000000064 0.000001915 0.000001120 44 1 0.000001074 0.000000853 0.000000865 45 1 0.000001050 0.000000079 0.000000465 46 1 -0.000001767 0.000000825 -0.000000099 47 1 -0.000001666 0.000001732 0.000000464 48 1 -0.000001548 0.000001542 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002813 RMS 0.000000965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000901 RMS 0.000000171 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= -2.12D-10 DEPred=-1.66D-10 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00019 0.00189 0.00268 0.00346 Eigenvalues --- 0.00490 0.00688 0.00909 0.01063 0.01295 Eigenvalues --- 0.01430 0.01549 0.01683 0.01833 0.01920 Eigenvalues --- 0.02004 0.02067 0.02074 0.02107 0.02136 Eigenvalues --- 0.02163 0.02170 0.02195 0.02228 0.02261 Eigenvalues --- 0.02271 0.02451 0.02508 0.02614 0.02678 Eigenvalues --- 0.02960 0.03064 0.03211 0.03732 0.03941 Eigenvalues --- 0.04131 0.04732 0.04906 0.05109 0.05320 Eigenvalues --- 0.05464 0.05570 0.06070 0.06143 0.06466 Eigenvalues --- 0.07296 0.07600 0.09073 0.09530 0.10978 Eigenvalues --- 0.11288 0.12322 0.12811 0.13064 0.13959 Eigenvalues --- 0.14683 0.15167 0.15347 0.15508 0.15726 Eigenvalues --- 0.15857 0.15939 0.15973 0.16085 0.16207 Eigenvalues --- 0.16457 0.17831 0.18743 0.19463 0.20498 Eigenvalues --- 0.20891 0.21265 0.21614 0.22164 0.22471 Eigenvalues --- 0.22692 0.23368 0.23461 0.24114 0.24337 Eigenvalues --- 0.24925 0.25115 0.25545 0.25758 0.27108 Eigenvalues --- 0.27762 0.29002 0.29481 0.30073 0.30733 Eigenvalues --- 0.31173 0.32117 0.32752 0.33186 0.33504 Eigenvalues --- 0.34166 0.34607 0.34770 0.34936 0.35152 Eigenvalues --- 0.35352 0.35380 0.35509 0.35561 0.35587 Eigenvalues --- 0.35642 0.35836 0.36157 0.36196 0.36632 Eigenvalues --- 0.36772 0.37778 0.37827 0.40530 0.41066 Eigenvalues --- 0.41804 0.42638 0.44003 0.44425 0.44910 Eigenvalues --- 0.45497 0.46561 0.46896 0.47330 0.47666 Eigenvalues --- 0.48520 0.49239 0.49774 0.49971 0.50665 Eigenvalues --- 0.52184 0.52621 0.53955 0.55579 0.59771 Eigenvalues --- 0.61707 0.69010 1.25964 Eigenvalue 1 is 9.42D-12 Eigenvector: D63 D16 D67 D15 D65 1 0.26596 -0.26128 0.24796 -0.24609 0.24151 D7 D14 D5 D6 D93 1 0.20719 -0.20507 0.19454 0.18207 0.15921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 117 116 115 114 113 RFO step: Lambda=-1.74154437D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.11995 -0.03824 0.04245 0.00910 1.10664 Iteration 1 RMS(Cart)= 0.00005400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27640 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 -0.00001 -0.00001 2.95544 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 -0.00001 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 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0.00002 0.00002 -3.11557 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 -0.00003 -0.00003 3.13850 D90 0.00082 0.00000 0.00000 0.00000 -0.00001 0.00081 D91 0.00669 0.00000 0.00000 -0.00002 -0.00001 0.00668 D92 -3.13103 0.00000 0.00000 0.00001 0.00001 -3.13102 D93 3.14105 0.00000 0.00000 0.00003 0.00003 3.14109 D94 0.00237 0.00000 0.00000 0.00002 0.00002 0.00239 D95 -0.00442 0.00000 0.00000 0.00001 0.00001 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 -0.00001 -0.00001 -3.13551 D99 3.13864 0.00000 0.00000 0.00001 0.00001 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 0.00002 0.00001 -3.10908 D102 0.02649 0.00000 0.00000 0.00001 0.00000 0.02650 D103 0.00152 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13710 0.00000 0.00000 -0.00001 -0.00001 3.13709 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10791 0.00000 0.00001 -0.00002 -0.00001 3.10790 D107 -3.13279 0.00000 0.00000 0.00001 0.00002 -3.13278 D108 -0.00191 0.00000 0.00000 0.00000 0.00001 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00401 0.00000 0.00000 0.00001 0.00001 0.00401 D112 -3.13567 0.00000 0.00000 0.00001 0.00001 -3.13566 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 -0.00001 -0.00001 3.13192 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 -0.00001 -0.00001 -0.00870 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000397 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.805333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992455 7.926213 6.674457 2 9 0 -2.012788 10.810255 2.836231 3 9 0 2.405663 9.478086 -0.005481 4 8 0 1.073147 8.394320 4.464416 5 7 0 1.118411 11.165175 5.087067 6 7 0 2.145408 10.901982 5.926434 7 7 0 2.710419 12.537546 4.470289 8 7 0 -0.510301 7.358262 6.485304 9 7 0 3.788337 4.284725 11.982216 10 6 0 3.071135 11.749464 5.517627 11 6 0 1.475813 12.135476 4.227528 12 6 0 -0.105428 10.395116 5.143044 13 6 0 -0.065149 9.168704 4.190197 14 6 0 -1.364606 8.317183 4.369814 15 6 0 -1.370832 7.101487 3.431837 16 6 0 -1.497921 7.857758 5.798249 17 6 0 -2.208703 7.236003 8.038960 18 6 0 -0.890123 7.008147 7.764546 19 6 0 2.997628 4.747337 11.271073 20 6 0 0.110553 6.431309 8.681473 21 6 0 -0.107819 6.401549 10.064121 22 6 0 0.833102 5.847193 10.916901 23 6 0 2.017945 5.319361 10.391274 24 6 0 2.251966 5.351911 9.012382 25 6 0 1.301712 5.905081 8.168313 26 6 0 0.058983 9.653590 2.748383 27 6 0 1.184410 9.329514 1.992911 28 6 0 1.307913 9.805448 0.697720 29 6 0 0.345570 10.605380 0.104169 30 6 0 -0.782856 10.935051 0.846577 31 6 0 -0.904600 10.458207 2.140386 32 1 0 4.038791 11.805483 5.995670 33 1 0 0.814056 12.512905 3.461297 34 1 0 0.913060 7.954349 5.318268 35 1 0 -2.220340 8.953391 4.133339 36 1 0 -2.757040 7.022292 8.944228 37 1 0 -1.011041 6.829417 10.485046 38 1 0 0.658665 5.829557 11.986513 39 1 0 3.171191 4.943611 8.608233 40 1 0 1.476984 5.926938 7.099236 41 1 0 1.959513 8.711287 2.425273 42 1 0 0.477178 10.960405 -0.910659 43 1 0 -1.567686 11.557643 0.434016 44 1 0 -0.945186 11.045634 4.896501 45 1 0 -0.213774 10.059691 6.174871 46 1 0 -0.489654 6.482507 3.612902 47 1 0 -2.265689 6.497522 3.598667 48 1 0 -1.362925 7.423545 2.388142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899941 0.000000 3 F 8.727517 5.419659 0.000000 4 O 4.651077 4.243904 4.788541 0.000000 5 N 5.468995 3.872549 5.517004 2.840314 0.000000 6 N 5.984344 5.181541 6.105967 3.094448 1.352232 7 N 7.658036 5.287945 5.430073 4.454999 2.190504 8 N 2.553319 5.243039 7.424741 2.768521 4.370396 9 N 9.349431 12.644548 13.137262 8.987677 10.100108 10 C 7.261034 5.823940 6.008888 4.044527 2.083244 11 C 6.608386 3.982745 5.083769 3.770212 1.344628 12 C 4.095806 3.021878 5.801192 2.419248 1.447034 13 C 4.035400 2.884650 4.878969 1.403775 2.488190 14 C 2.848530 2.997903 5.891166 2.440808 3.845893 15 C 3.718121 3.810750 5.632521 2.951385 5.044768 16 C 1.733798 4.213772 7.179604 2.945743 4.276679 17 C 1.718291 6.315223 9.541087 4.988948 5.934792 18 C 2.539870 6.324926 8.794096 4.082494 5.337039 19 C 8.192388 11.532987 12.243001 7.958309 9.108350 20 C 3.986415 7.605957 9.487547 4.750112 6.028683 21 C 4.704843 8.678017 10.824951 6.059910 6.997632 22 C 6.079107 9.900924 11.617003 6.941184 7.896158 23 C 6.761251 10.172286 11.204367 6.743564 7.944641 24 C 6.292605 9.280435 9.918205 5.597308 7.105427 25 C 4.975586 7.967292 8.988659 4.468490 6.098875 26 C 5.263949 2.374411 3.622358 2.357765 2.979382 27 C 6.429022 3.622962 2.346722 2.644864 3.598306 28 C 7.599084 4.075527 1.344140 4.029193 4.599036 29 C 7.841494 3.614967 2.350914 4.942662 5.073452 30 C 6.920954 2.342441 3.607687 4.794666 4.652905 31 C 5.597136 1.355072 4.064876 3.684051 3.643529 32 H 8.059026 6.898850 6.640609 4.772401 3.124767 33 H 6.771385 3.358685 4.874616 4.246895 2.133573 34 H 4.134379 4.783021 5.735149 0.973789 3.225682 35 H 2.847549 2.274535 6.229369 3.356968 4.116898 36 H 2.454455 7.225662 10.619873 6.051570 6.860051 37 H 4.432781 8.680722 11.346386 6.560544 7.243725 38 H 6.778243 10.755076 12.655896 7.958125 8.733988 39 H 7.115191 9.726621 9.764403 5.786225 7.437767 40 H 4.914613 7.361963 7.996881 3.632263 5.622858 41 H 6.572206 4.511511 2.587584 2.245934 3.716741 42 H 8.875734 4.501296 2.595317 5.985934 6.035381 43 H 7.359372 2.554867 4.506130 5.764090 5.387024 44 H 4.133186 2.332357 6.141239 3.360034 2.075822 45 H 3.538697 3.866045 6.737690 2.712062 2.044537 46 H 4.209681 4.653231 5.518066 2.611983 5.165890 47 H 3.468405 4.386904 6.610233 3.936393 5.954365 48 H 4.613083 3.477486 4.914552 3.344812 5.238418 6 7 8 9 10 6 N 0.000000 7 N 2.261563 0.000000 8 N 4.463528 6.423263 0.000000 9 N 9.119199 11.211601 7.625021 0.000000 10 C 1.319969 1.359451 5.748542 9.900889 0.000000 11 C 2.203667 1.320926 5.644818 11.274627 2.087681 12 C 2.436571 3.601611 3.344857 9.963561 3.473489 13 C 3.302323 4.373938 2.956920 9.970865 4.273017 14 C 4.628656 5.867487 2.474806 10.038037 5.724843 15 C 5.747237 6.876463 3.182783 10.375941 6.759089 16 C 4.749482 6.432264 1.302664 8.885523 6.008361 17 C 6.071281 8.064709 2.305074 7.760399 7.389529 18 C 5.268307 7.374977 1.379604 6.862489 6.574214 19 C 8.195797 10.345072 6.482752 1.159721 9.062964 20 C 5.631855 7.859994 2.463302 5.387840 6.859864 21 C 6.515473 8.768346 3.726288 4.831155 7.705618 22 C 7.223420 9.478605 4.871048 3.508505 8.306488 23 C 7.149594 9.361612 5.079936 2.595352 8.136822 24 C 6.351198 8.513174 4.247550 3.509876 7.335737 25 C 5.541377 7.723304 2.868387 4.832671 6.656861 26 C 4.001457 4.279285 4.422351 11.313551 4.597223 27 C 4.343821 4.331002 5.190325 11.489845 4.673277 28 C 5.407702 4.864531 6.541464 12.805106 5.488138 29 C 6.101324 5.328112 7.210768 13.888531 6.167914 30 C 5.863512 5.282258 6.683034 13.752275 6.110256 31 C 4.881972 4.777077 5.351957 12.529850 5.373972 32 H 2.099048 2.151110 6.380576 9.615781 1.080750 33 H 3.231791 2.148225 6.121183 12.212917 3.147340 34 H 3.252243 4.995524 1.934748 8.132746 4.370346 35 H 5.106071 6.105087 3.316687 10.931857 6.142800 36 H 6.942123 8.962548 3.347689 7.717876 8.249568 37 H 6.879673 9.088966 4.065508 5.634803 8.096065 38 H 8.041421 10.281072 5.828098 3.490182 9.094602 39 H 6.614111 8.660412 4.887816 3.492672 7.475392 40 H 5.154931 7.220309 2.524856 5.646477 6.240561 41 H 4.134227 4.402977 4.941104 10.689911 4.475363 42 H 7.037916 6.035673 8.285579 14.891430 6.976683 43 H 6.662103 5.962709 7.441166 14.660942 6.884661 44 H 3.260855 3.971260 4.038581 10.877660 4.124562 45 H 2.517323 4.194791 2.735328 9.115502 3.752057 46 H 5.641609 6.902107 3.003009 9.652816 6.636869 47 H 6.653988 7.874216 3.486393 10.575045 7.729618 48 H 6.076795 6.861522 4.185447 11.332869 6.940327 11 12 13 14 15 11 C 0.000000 12 C 2.523360 0.000000 13 C 3.343306 1.553585 0.000000 14 C 4.761049 2.549749 1.563950 0.000000 15 C 5.837599 3.921412 2.559942 1.535499 0.000000 16 C 5.441427 2.967577 2.521358 1.506410 2.487571 17 C 7.218553 4.773897 4.810731 3.917152 4.684625 18 C 6.663156 4.354260 4.257295 3.669184 4.360294 19 C 10.320467 8.892643 8.892013 8.910682 9.277882 20 C 7.364718 5.317790 5.262676 4.931837 5.495664 21 C 8.333764 6.337632 6.493224 6.137939 6.787659 22 C 9.203439 7.409580 7.555649 7.334515 7.902959 23 C 9.205710 7.603678 7.590131 7.529048 7.943145 24 C 8.337505 6.779602 6.571940 6.589831 6.879547 25 C 7.374138 5.593989 5.323998 5.230304 5.568491 26 C 3.217924 2.512228 1.526220 2.538037 3.004116 27 C 3.598868 3.566865 2.532849 3.629321 3.682917 28 C 4.232820 4.701717 3.806328 4.779286 4.686414 29 C 4.541005 5.063385 4.350672 5.133837 5.128028 30 C 4.239509 4.382928 3.849010 4.427738 4.661061 31 C 3.582703 3.107830 2.563049 3.125051 3.626677 32 H 3.131146 4.459895 5.201410 6.633879 7.613465 33 H 1.080503 2.856353 3.533833 4.814152 5.835927 34 H 4.357548 2.650540 1.924603 2.493788 3.082558 35 H 4.878123 2.751532 2.166666 1.092228 2.154836 36 H 8.143031 5.732014 5.869767 4.953874 5.684567 37 H 8.572936 6.486241 6.781747 6.303532 7.067618 38 H 10.031659 8.262036 8.512130 8.264140 8.883645 39 H 8.589983 7.243113 6.916961 7.065312 7.216750 40 H 6.840515 5.127897 4.620576 4.608432 4.789513 41 H 3.899635 3.805988 2.724600 3.871219 3.833514 42 H 5.364610 6.107889 5.433511 6.185644 6.096201 43 H 4.897705 5.066025 4.698249 5.102189 5.374292 44 H 2.737977 1.090482 2.190022 2.810295 4.228796 45 H 3.309944 1.090374 2.180569 2.760250 4.196903 46 H 6.016385 4.218705 2.780131 2.168984 1.091969 47 H 6.795648 4.716255 3.511053 2.172046 1.092417 48 H 5.800351 4.242760 2.824394 2.173848 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226562 1.365971 0.000000 19 C 7.735404 6.614068 5.702771 0.000000 20 C 3.596515 2.537579 1.474737 4.228119 0.000000 21 C 4.717053 3.035014 2.503599 3.719805 1.400103 22 C 5.972992 4.411793 3.775535 2.453628 2.420828 23 C 6.316696 5.203024 4.267149 1.435631 2.792489 24 C 5.538192 4.939122 3.764696 2.454222 2.420796 25 C 4.155490 3.756475 2.486750 3.720701 1.399682 26 C 3.866606 6.243183 5.749875 10.263683 6.751837 27 C 4.882783 7.242287 6.557759 10.505637 7.368149 28 C 6.138534 8.535950 7.911781 11.842104 8.749788 29 C 6.585623 8.990991 8.552683 12.886032 9.541920 30 C 5.873679 8.212573 7.955524 12.698424 9.081159 31 C 4.527066 6.846639 6.598053 11.454731 7.748049 32 H 6.802844 8.005396 7.101940 8.873067 7.178184 33 H 5.698857 7.611686 7.191977 11.227851 8.045555 34 H 2.460192 4.202808 3.182930 7.075750 3.778203 35 H 2.119960 4.266548 4.328870 9.791084 5.699077 36 H 3.490066 1.079748 2.208445 6.611039 2.939625 37 H 4.822924 2.753732 2.729045 4.585011 2.160865 38 H 6.859962 5.077703 4.648960 2.674660 3.403796 39 H 6.179715 5.875577 4.633400 2.675699 3.403839 40 H 3.777657 4.022564 2.686046 4.594349 2.150581 41 H 4.905032 7.145907 6.287206 9.748783 6.910644 42 H 7.650940 10.058867 9.630630 13.905017 10.613959 43 H 6.516826 8.770556 8.654113 13.589119 9.854762 44 H 3.358753 5.097530 4.952779 9.790276 6.060742 45 H 2.576701 3.927822 3.506628 8.031531 4.421923 46 H 2.771942 4.807585 4.203905 8.591829 5.104241 47 H 2.697753 4.501644 4.416726 9.467390 5.611223 48 H 3.440290 5.716840 5.413115 10.250998 6.539241 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788634 2.426040 1.398988 0.000000 25 C 2.413990 2.788849 2.407823 1.386157 0.000000 26 C 8.007722 9.045032 9.002047 7.908938 6.706067 27 C 8.682584 9.585801 9.343908 8.138426 7.062301 28 C 10.065799 10.969270 10.704864 9.479390 8.427495 29 C 10.820277 11.823417 11.686033 10.516156 9.382826 30 C 10.294242 11.397764 11.422859 10.347075 9.124354 31 C 8.937389 10.065201 10.150180 9.124829 7.869859 32 H 7.934051 8.366372 8.091658 7.344514 6.857603 33 H 9.044104 10.000906 10.060865 9.173983 8.127555 34 H 5.096715 5.982574 5.822313 4.712943 3.531757 35 H 6.793293 8.061556 8.386358 7.535068 6.162635 36 H 2.942424 4.261622 5.272040 5.280622 4.280617 37 H 1.084462 2.133572 3.385826 3.872851 3.401540 38 H 2.147152 1.083887 2.157020 3.407670 3.872708 39 H 3.872609 3.407795 2.156479 1.083984 2.147768 40 H 3.395202 3.872403 3.391062 2.142751 1.083570 41 H 8.243832 9.032142 8.658277 7.400064 6.425730 42 H 11.898369 12.890415 12.725134 11.535676 10.424198 43 H 11.020683 12.176366 12.284946 11.255630 10.000213 44 H 6.998072 8.150541 8.471298 7.718856 6.494505 45 H 5.340365 6.428682 6.725278 6.024495 4.850907 46 H 6.463016 7.449946 7.320334 6.160285 4.928913 47 H 6.816723 7.973831 8.116471 7.143524 5.827436 48 H 7.844770 8.946907 8.939127 7.825577 6.543424 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405848 1.385383 0.000000 29 C 2.824872 2.428750 1.385026 0.000000 30 C 2.442888 2.786030 2.381066 1.390396 0.000000 31 C 1.394834 2.379003 2.720770 2.393901 1.384248 32 H 5.569056 5.504543 6.286979 7.056196 7.107678 33 H 3.042049 3.525236 3.900201 3.889529 3.446231 34 H 3.197057 3.608699 4.993189 5.876804 5.635311 35 H 2.757480 4.039211 4.997804 5.054421 4.098309 36 H 7.296725 8.317398 9.605972 10.030520 9.207552 37 H 8.305230 9.120682 10.489331 11.129280 10.478949 38 H 10.016281 10.601802 11.986079 12.810020 12.338647 39 H 8.136804 8.182050 9.470242 10.599946 10.572376 40 H 5.901574 6.143100 7.486710 8.491105 8.323689 41 H 2.145775 1.081632 2.146208 3.402928 3.867557 42 H 3.907844 3.404512 2.147307 1.083162 2.162455 43 H 3.409951 3.868945 3.377690 2.162441 1.083414 44 H 2.749645 3.988869 4.923847 4.982601 4.054683 45 H 3.461232 4.469548 5.690286 6.120789 5.429624 46 H 3.332291 3.678630 4.771947 5.477855 5.250111 47 H 4.010966 4.743608 5.668201 5.992052 5.428117 48 H 2.669213 3.205907 3.957823 4.273121 3.878605 31 32 33 34 35 31 C 0.000000 32 H 6.412135 0.000000 33 H 2.986698 4.162020 0.000000 34 H 4.435327 5.006026 4.923268 0.000000 35 H 2.822677 7.125968 4.725393 3.495760 0.000000 36 H 7.844062 8.817949 8.541784 5.242705 5.211702 37 H 9.100154 8.391456 9.217704 5.627009 6.805722 38 H 10.991561 9.111923 10.833771 7.003210 8.928570 39 H 9.426340 7.393477 9.452050 4.998757 8.072895 40 H 7.127028 6.506766 7.553081 2.756856 5.623715 41 H 3.366902 5.161896 4.103378 3.168192 4.521867 42 H 3.386796 7.816433 4.651639 6.930072 6.061899 43 H 2.135449 7.901012 3.968582 6.556961 4.570894 44 H 2.818313 5.159997 2.703262 3.631392 2.566304 45 H 4.112557 4.600458 3.799760 2.536925 3.068886 46 H 4.259892 7.383662 6.171576 2.653714 3.061274 47 H 4.434656 8.582921 6.759329 3.896642 2.513807 48 H 3.079061 7.835443 5.638483 3.747999 2.474127 36 37 38 39 40 36 H 0.000000 37 H 2.336629 0.000000 38 H 4.727067 2.458056 0.000000 39 H 6.291084 4.956789 4.302380 0.000000 40 H 4.746657 4.297493 4.956270 2.472720 0.000000 41 H 8.221640 8.793496 10.070447 7.341154 5.461810 42 H 11.094489 12.212369 13.881484 11.578809 9.512824 43 H 9.716361 11.121563 13.085404 11.533438 9.241212 44 H 5.987837 7.000904 8.946959 8.243555 6.076183 45 H 4.833563 5.444990 7.240882 6.599510 4.559908 46 H 5.818543 6.900619 8.477166 6.381482 4.041144 47 H 5.393684 7.007603 8.908086 7.554473 5.156273 48 H 6.714672 8.126294 9.937623 8.086891 5.700817 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950553 2.519188 0.000000 44 H 4.471400 5.979422 4.534692 0.000000 45 H 4.538817 7.175893 6.085585 1.772364 0.000000 46 H 3.518004 6.438086 6.084774 4.762065 4.408633 47 H 4.912224 6.911922 6.008914 4.910542 4.851415 48 H 3.563461 5.174693 4.577260 4.425596 4.754906 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774314 1.771404 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321095 0.0729823 0.0655299 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5303395778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4878854494 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000054 -0.000019 0.000026 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3125 1506. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000103 0.000001679 0.000001629 2 9 0.000000163 0.000001265 0.000000561 3 9 -0.000000506 -0.000000379 -0.000000744 4 8 -0.000000483 -0.000001354 -0.000000113 5 7 0.000002598 0.000000303 -0.000001619 6 7 0.000001906 -0.000000228 0.000000255 7 7 0.000001800 -0.000001419 -0.000000417 8 7 0.000000047 -0.000000733 0.000000923 9 7 0.000000270 -0.000003901 -0.000002264 10 6 0.000002203 -0.000003255 0.000001519 11 6 -0.000000311 0.000000768 -0.000000668 12 6 -0.000000137 0.000000255 0.000001357 13 6 0.000001221 0.000001419 -0.000000826 14 6 -0.000002194 0.000000076 0.000000158 15 6 -0.000001360 0.000001195 0.000000576 16 6 0.000000030 0.000000346 0.000000271 17 6 0.000000369 0.000000803 0.000000502 18 6 -0.000000642 0.000000912 -0.000001094 19 6 0.000000450 -0.000002484 0.000000124 20 6 -0.000000780 0.000000195 -0.000000355 21 6 -0.000000486 0.000000629 -0.000000713 22 6 0.000000296 -0.000000932 0.000000686 23 6 -0.000001045 -0.000001082 -0.000001850 24 6 0.000000789 -0.000001620 -0.000002190 25 6 -0.000000460 -0.000001365 -0.000001366 26 6 -0.000000419 0.000002817 0.000000193 27 6 -0.000000630 0.000000610 -0.000000865 28 6 -0.000000792 -0.000000175 0.000000479 29 6 -0.000001901 0.000001501 0.000000861 30 6 -0.000000361 0.000001441 0.000000744 31 6 0.000001257 0.000000975 0.000000539 32 1 0.000001785 -0.000002176 -0.000000576 33 1 0.000001115 -0.000000004 0.000000928 34 1 0.000000448 -0.000000008 0.000000779 35 1 0.000000047 0.000001214 0.000001208 36 1 0.000000425 0.000000747 0.000001110 37 1 0.000000527 -0.000000704 -0.000000200 38 1 0.000000441 -0.000001642 -0.000000568 39 1 -0.000001059 -0.000002182 -0.000001510 40 1 -0.000000965 -0.000001015 -0.000000675 41 1 -0.000000918 -0.000000591 -0.000000570 42 1 -0.000000731 0.000001112 0.000000241 43 1 0.000000207 0.000001787 0.000001203 44 1 0.000001658 0.000000043 0.000001064 45 1 0.000000667 0.000000825 0.000000454 46 1 -0.000001498 0.000000294 -0.000000325 47 1 -0.000001476 0.000002184 0.000000470 48 1 -0.000001669 0.000001853 0.000000674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003901 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 0.000002054 RMS 0.000000503 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= 3.30D-10 DEPred=-4.81D-11 R=-6.87D+00 Trust test=-6.87D+00 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00031 0.00204 0.00441 0.00510 Eigenvalues --- 0.00600 0.00827 0.00953 0.01030 0.01109 Eigenvalues --- 0.01381 0.01558 0.01739 0.01816 0.01865 Eigenvalues --- 0.01988 0.02015 0.02091 0.02121 0.02130 Eigenvalues --- 0.02153 0.02183 0.02202 0.02225 0.02232 Eigenvalues --- 0.02274 0.02344 0.02410 0.02633 0.02697 Eigenvalues --- 0.02791 0.02884 0.03069 0.03587 0.04054 Eigenvalues --- 0.04270 0.04387 0.04840 0.05065 0.05322 Eigenvalues --- 0.05351 0.05490 0.05589 0.05945 0.06734 Eigenvalues --- 0.07528 0.07742 0.08423 0.09167 0.10305 Eigenvalues --- 0.11368 0.11693 0.12138 0.12895 0.13998 Eigenvalues --- 0.14260 0.15122 0.15280 0.15556 0.15710 Eigenvalues --- 0.15801 0.15941 0.16005 0.16080 0.16121 Eigenvalues --- 0.16582 0.17954 0.18174 0.19489 0.19801 Eigenvalues --- 0.20308 0.21298 0.21483 0.22204 0.22332 Eigenvalues --- 0.22488 0.22994 0.23441 0.23517 0.24032 Eigenvalues --- 0.24862 0.25086 0.25599 0.26031 0.26979 Eigenvalues --- 0.27824 0.28536 0.29763 0.29966 0.30796 Eigenvalues --- 0.31264 0.32276 0.32885 0.33516 0.33796 Eigenvalues --- 0.34037 0.34487 0.34610 0.34753 0.35184 Eigenvalues --- 0.35328 0.35444 0.35461 0.35527 0.35566 Eigenvalues --- 0.35647 0.35821 0.36069 0.36208 0.36446 Eigenvalues --- 0.36581 0.37301 0.38845 0.39822 0.40650 Eigenvalues --- 0.41789 0.42105 0.42928 0.44554 0.44774 Eigenvalues --- 0.45552 0.46360 0.46601 0.47014 0.47592 Eigenvalues --- 0.48396 0.48517 0.49250 0.49470 0.50001 Eigenvalues --- 0.51768 0.52186 0.54222 0.55058 0.59586 Eigenvalues --- 0.61477 0.66666 1.25797 Eigenvalue 1 is 1.47D-10 Eigenvector: D74 D76 D73 D75 D12 1 0.35897 0.31292 0.30543 0.25938 -0.21024 D9 D17 D34 D18 D19 1 0.18394 0.18278 0.18199 0.17541 0.17016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 118 117 116 115 114 RFO step: Lambda=-1.52284572D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03954 0.24516 0.20654 0.46031 0.04845 Iteration 1 RMS(Cart)= 0.00006876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27640 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00001 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00001 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 -0.00001 -0.00001 2.60706 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04186 R18 2.93585 0.00000 0.00000 0.00001 0.00001 2.93586 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00001 0.00000 0.00000 2.95544 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 -0.00001 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00001 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 -0.00001 0.00000 2.64476 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00001 0.00001 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86212 0.00000 0.00001 0.00001 0.00001 1.86213 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11151 0.00000 -0.00001 0.00000 -0.00001 2.11150 A5 2.25692 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95804 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00001 0.00001 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00001 0.00000 0.00000 2.20985 A15 1.95459 0.00000 -0.00001 0.00001 0.00000 1.95459 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93074 0.00000 -0.00001 0.00000 -0.00001 1.93073 A19 1.91785 0.00000 0.00001 0.00000 0.00002 1.91786 A20 1.89752 0.00000 0.00000 0.00000 -0.00001 1.89751 A21 1.91419 0.00000 0.00001 0.00001 0.00002 1.91421 A22 1.92939 0.00000 0.00000 0.00000 -0.00001 1.92938 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86904 A24 1.91540 0.00000 0.00000 -0.00001 -0.00001 1.91539 A25 1.90785 0.00000 0.00000 0.00000 -0.00001 1.90785 A26 1.92736 0.00000 0.00001 0.00001 0.00001 1.92737 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91497 0.00000 0.00001 0.00000 0.00001 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 0.00000 -0.00001 1.88978 A33 1.92221 0.00000 0.00001 0.00000 0.00001 1.92222 A34 1.92597 0.00000 0.00000 0.00000 -0.00001 1.92597 A35 1.92860 0.00000 -0.00001 0.00000 -0.00001 1.92859 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89625 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15312 0.00000 0.00001 0.00000 0.00001 2.15313 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11023 0.00000 0.00001 -0.00001 0.00000 2.11023 A44 2.24674 0.00000 0.00000 0.00001 0.00001 2.24675 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20849 A48 2.11354 0.00000 0.00000 0.00001 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07921 0.00000 0.00000 -0.00001 0.00000 2.07921 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07664 0.00000 0.00000 -0.00001 -0.00001 2.07664 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09189 0.00000 0.00000 0.00001 0.00001 2.09190 A58 2.09341 0.00000 -0.00001 -0.00001 -0.00001 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00000 0.00000 0.00000 2.09505 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08495 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09889 A67 2.13989 0.00000 0.00000 0.00000 0.00001 2.13990 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08851 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08148 A79 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08403 A82 2.05149 0.00000 0.00000 0.00000 -0.00001 2.05148 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14105 0.00000 0.00002 0.00001 0.00003 3.14108 A85 3.14238 0.00000 0.00002 0.00001 0.00003 3.14241 D1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D2 3.12795 0.00000 0.00002 0.00000 0.00002 3.12798 D3 0.00815 0.00000 0.00000 0.00000 0.00000 0.00815 D4 -3.11254 0.00000 0.00000 0.00001 0.00001 -3.11253 D5 1.25271 0.00000 -0.00004 -0.00001 -0.00005 1.25266 D6 -0.86161 0.00000 -0.00004 -0.00001 -0.00004 -0.86166 D7 -2.96203 0.00000 -0.00004 -0.00001 -0.00005 -2.96208 D8 0.00543 0.00000 0.00000 0.00002 0.00002 0.00545 D9 3.08588 0.00000 -0.00001 -0.00002 -0.00004 3.08584 D10 -0.00664 0.00000 0.00000 -0.00001 -0.00001 -0.00665 D11 -3.14157 0.00000 0.00001 0.00001 0.00002 -3.14156 D12 -3.08047 0.00000 0.00002 0.00004 0.00005 -3.08042 D13 0.06778 0.00000 0.00002 0.00006 0.00008 0.06786 D14 -1.58919 0.00000 0.00004 0.00003 0.00007 -1.58913 D15 2.55218 0.00000 0.00005 0.00003 0.00008 2.55225 D16 0.50795 0.00000 0.00005 0.00003 0.00008 0.50803 D17 1.47793 0.00000 0.00003 -0.00003 0.00000 1.47793 D18 -0.66389 0.00000 0.00004 -0.00002 0.00001 -0.66387 D19 -2.70812 0.00000 0.00004 -0.00002 0.00002 -2.70810 D20 -0.00267 0.00000 0.00000 -0.00002 -0.00002 -0.00269 D21 3.13201 0.00000 0.00000 -0.00001 0.00000 3.13201 D22 -0.00112 0.00000 0.00000 0.00002 0.00002 -0.00111 D23 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D24 0.00460 0.00000 0.00000 0.00000 -0.00001 0.00460 D25 3.13922 0.00000 0.00000 -0.00003 -0.00003 3.13919 D26 -0.00829 0.00000 0.00000 0.00000 0.00000 -0.00829 D27 -3.13611 0.00000 -0.00002 0.00000 -0.00002 -3.13613 D28 0.01499 0.00000 0.00000 -0.00001 -0.00001 0.01498 D29 -3.13673 0.00000 -0.00001 0.00001 0.00001 -3.13673 D30 0.94594 0.00000 -0.00001 -0.00003 -0.00004 0.94590 D31 3.06867 0.00000 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-0.00002 -0.00003 -3.13906 D50 2.04237 0.00000 0.00000 -0.00002 -0.00002 2.04235 D51 -1.06647 0.00000 -0.00001 -0.00001 -0.00002 -1.06649 D52 -2.13190 0.00000 0.00000 -0.00003 -0.00003 -2.13193 D53 1.04245 0.00000 -0.00001 -0.00002 -0.00003 1.04242 D54 1.00572 0.00000 0.00001 -0.00004 -0.00003 1.00568 D55 3.10257 0.00000 0.00001 -0.00004 -0.00003 3.10254 D56 -1.08943 0.00000 0.00001 -0.00005 -0.00004 -1.08947 D57 -1.13281 0.00000 0.00001 -0.00004 -0.00004 -1.13285 D58 0.96404 0.00000 0.00001 -0.00004 -0.00003 0.96401 D59 3.05523 0.00000 0.00001 -0.00005 -0.00004 3.05519 D60 3.08364 0.00000 0.00001 -0.00004 -0.00003 3.08361 D61 -1.10270 0.00000 0.00001 -0.00004 -0.00002 -1.10272 D62 0.98849 0.00000 0.00001 -0.00004 -0.00004 0.98845 D63 2.36888 0.00000 -0.00005 -0.00002 -0.00007 2.36881 D64 -0.78774 0.00000 -0.00003 -0.00002 -0.00005 -0.78779 D65 -1.76578 0.00000 -0.00005 -0.00002 -0.00007 -1.76584 D66 1.36079 0.00000 -0.00002 -0.00002 -0.00004 1.36074 D67 0.30887 0.00000 -0.00005 -0.00002 -0.00007 0.30880 D68 -2.84775 0.00000 -0.00002 -0.00002 -0.00005 -2.84780 D69 -0.01463 0.00000 0.00000 0.00001 0.00001 -0.01463 D70 3.13795 0.00000 0.00001 -0.00001 -0.00001 3.13795 D71 3.10398 0.00000 0.00000 -0.00001 -0.00001 3.10397 D72 -0.02662 0.00000 0.00000 -0.00003 -0.00002 -0.02664 D73 2.83220 0.00000 0.00001 -0.00004 -0.00003 2.83218 D74 -0.30746 0.00000 0.00000 -0.00003 -0.00003 -0.30749 D75 -0.32089 0.00000 0.00000 -0.00001 -0.00001 -0.32090 D76 2.82263 0.00000 -0.00001 -0.00001 -0.00001 2.82262 D77 3.13190 0.00000 -0.00002 0.00002 0.00000 3.13191 D78 -0.02870 0.00000 0.00000 0.00001 0.00001 -0.02869 D79 -0.01161 0.00000 -0.00001 0.00001 0.00001 -0.01160 D80 3.11098 0.00000 0.00001 0.00000 0.00001 3.11099 D81 -3.13553 0.00000 0.00001 0.00000 0.00001 -3.13552 D82 -0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00004 D83 0.00796 0.00000 0.00000 0.00001 0.00001 0.00796 D84 -3.13973 0.00000 0.00000 -0.00001 -0.00001 -3.13975 D85 0.00727 0.00000 0.00001 -0.00002 -0.00002 0.00725 D86 3.13907 0.00000 0.00002 -0.00001 0.00000 3.13908 D87 -3.11557 0.00000 -0.00002 -0.00001 -0.00003 -3.11559 D88 0.01624 0.00000 0.00000 0.00000 0.00000 0.01623 D89 3.13850 0.00000 0.00002 0.00001 0.00003 3.13854 D90 0.00081 0.00000 0.00000 0.00001 0.00001 0.00082 D91 0.00668 0.00000 0.00001 0.00000 0.00001 0.00669 D92 -3.13102 0.00000 -0.00001 0.00000 -0.00001 -3.13103 D93 3.14109 0.00000 -0.00003 0.00001 -0.00002 3.14107 D94 0.00239 0.00000 -0.00001 0.00000 -0.00001 0.00237 D95 -0.00441 0.00000 -0.00001 0.00001 0.00000 -0.00441 D96 3.14008 0.00000 0.00001 0.00000 0.00001 3.14008 D97 -0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00005 D98 -3.13551 0.00000 0.00001 0.00000 0.00001 -3.13550 D99 3.13865 0.00000 -0.00001 -0.00001 -0.00002 3.13864 D100 0.00318 0.00000 0.00000 0.00001 0.00000 0.00319 D101 -3.10908 0.00000 -0.00001 0.00002 0.00001 -3.10908 D102 0.02650 0.00000 0.00000 0.00002 0.00001 0.02651 D103 0.00151 0.00000 0.00001 0.00000 0.00001 0.00152 D104 3.13709 0.00000 0.00001 0.00000 0.00002 3.13711 D105 -0.02297 0.00000 0.00000 -0.00001 -0.00002 -0.02298 D106 3.10790 0.00000 0.00001 -0.00002 -0.00002 3.10789 D107 -3.13278 0.00000 -0.00002 0.00000 -0.00002 -3.13280 D108 -0.00191 0.00000 -0.00001 -0.00001 -0.00002 -0.00192 D109 3.13955 0.00000 0.00000 0.00000 0.00001 3.13955 D110 -0.00013 0.00000 0.00000 0.00000 0.00001 -0.00012 D111 0.00401 0.00000 -0.00001 0.00000 0.00000 0.00401 D112 -3.13566 0.00000 -0.00001 0.00001 0.00000 -3.13567 D113 -3.14063 0.00000 -0.00001 -0.00001 -0.00001 -3.14064 D114 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D115 -0.00096 0.00000 0.00000 -0.00001 -0.00001 -0.00097 D116 3.13984 0.00000 0.00000 -0.00001 -0.00001 3.13983 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14119 0.00000 0.00000 0.00000 0.00001 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 D121 3.13192 0.00000 0.00001 0.00000 0.00001 3.13193 D122 0.00086 0.00000 0.00000 0.00001 0.00001 0.00087 D123 -0.00870 0.00000 0.00001 -0.00001 0.00001 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-3.613378D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992429 7.926284 6.674484 2 9 0 -2.012854 10.810154 2.836146 3 9 0 2.405737 9.478167 -0.005434 4 8 0 1.073141 8.394340 4.464417 5 7 0 1.118352 11.165193 5.087090 6 7 0 2.145335 10.901953 5.926458 7 7 0 2.710415 12.537510 4.470335 8 7 0 -0.510300 7.358239 6.485299 9 7 0 3.788352 4.284607 11.982134 10 6 0 3.071091 11.749412 5.517679 11 6 0 1.475794 12.135484 4.227560 12 6 0 -0.105488 10.395132 5.143021 13 6 0 -0.065164 9.168707 4.190186 14 6 0 -1.364607 8.317161 4.369809 15 6 0 -1.370810 7.101463 3.431841 16 6 0 -1.497914 7.857754 5.798248 17 6 0 -2.208677 7.236083 8.038990 18 6 0 -0.890111 7.008169 7.764552 19 6 0 2.997638 4.747284 11.271041 20 6 0 0.110565 6.431328 8.681475 21 6 0 -0.107764 6.401633 10.064130 22 6 0 0.833162 5.847272 10.916906 23 6 0 2.017956 5.319352 10.391265 24 6 0 2.251934 5.351832 9.012364 25 6 0 1.301685 5.905022 8.168303 26 6 0 0.058979 9.653591 2.748373 27 6 0 1.184440 9.329558 1.992928 28 6 0 1.307958 9.805494 0.697740 29 6 0 0.345602 10.605394 0.104165 30 6 0 -0.782858 10.935015 0.846539 31 6 0 -0.904621 10.458160 2.140343 32 1 0 4.038746 11.805397 5.995728 33 1 0 0.814045 12.512955 3.461339 34 1 0 0.913082 7.954401 5.318289 35 1 0 -2.220357 8.953348 4.133330 36 1 0 -2.757011 7.022408 8.944269 37 1 0 -1.010958 6.829546 10.485068 38 1 0 0.658752 5.829686 11.986525 39 1 0 3.171120 4.943458 8.608202 40 1 0 1.476921 5.926817 7.099219 41 1 0 1.959554 8.711356 2.425309 42 1 0 0.477225 10.960429 -0.910658 43 1 0 -1.567702 11.557573 0.433956 44 1 0 -0.945234 11.045644 4.896422 45 1 0 -0.213889 10.059734 6.174851 46 1 0 -0.489605 6.482511 3.612877 47 1 0 -2.265643 6.497470 3.598699 48 1 0 -1.362949 7.423524 2.388147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899909 0.000000 3 F 8.727533 5.419659 0.000000 4 O 4.651056 4.243912 4.788534 0.000000 5 N 5.468900 3.872629 5.516993 2.840316 0.000000 6 N 5.984209 5.181602 6.105924 3.094397 1.352231 7 N 7.657944 5.288062 5.430001 4.454948 2.190503 8 N 2.553317 5.243062 7.424754 2.768529 4.370400 9 N 9.349436 12.644598 13.137217 8.987678 10.100148 10 C 7.260908 5.824030 6.008828 4.044463 2.083245 11 C 6.608314 3.982863 5.083735 3.770198 1.344627 12 C 4.095731 3.021913 5.801178 2.419265 1.447034 13 C 4.035372 2.884661 4.878969 1.403776 2.488193 14 C 2.848528 2.997892 5.891195 2.440803 3.845889 15 C 3.718160 3.810704 5.632574 2.951379 5.044768 16 C 1.733800 4.213773 7.179621 2.945734 4.276651 17 C 1.718290 6.315213 9.541096 4.988934 5.934707 18 C 2.539867 6.324937 8.794099 4.082489 5.337000 19 C 8.192391 11.533034 12.242976 7.958318 9.108376 20 C 3.986412 7.605978 9.487540 4.750110 6.028658 21 C 4.704844 8.678029 10.824919 6.059885 6.997556 22 C 6.079110 9.900944 11.616966 6.941164 7.896098 23 C 6.761251 10.172324 11.204350 6.743572 7.944647 24 C 6.292601 9.280483 9.918214 5.597341 7.105487 25 C 4.975581 7.967332 8.988674 4.468524 6.098924 26 C 5.263936 2.374412 3.622361 2.357763 2.979398 27 C 6.429026 3.622964 2.346721 2.644859 3.598300 28 C 7.599093 4.075526 1.344141 4.029187 4.599035 29 C 7.841503 3.614964 2.350916 4.942658 5.073467 30 C 6.920954 2.342438 3.607687 4.794664 4.652940 31 C 5.597122 1.355073 4.064876 3.684049 3.643574 32 H 8.058886 6.898937 6.640531 4.772320 3.124769 33 H 6.771344 3.358833 4.874621 4.246916 2.133573 34 H 4.134377 4.783039 5.735147 0.973788 3.225643 35 H 2.847528 2.274527 6.229410 3.356968 4.116903 36 H 2.454453 7.225646 10.619882 6.051556 6.859951 37 H 4.432789 8.680729 11.346348 6.560510 7.243615 38 H 6.778246 10.755091 12.655846 7.958095 8.733903 39 H 7.115185 9.726682 9.764431 5.786282 7.437881 40 H 4.914606 7.362017 7.996929 3.632339 5.622972 41 H 6.572210 4.511514 2.587584 2.245927 3.716721 42 H 8.875748 4.501290 2.595321 5.985930 6.035391 43 H 7.359368 2.554860 4.506130 5.764088 5.387069 44 H 4.133148 2.332382 6.141187 3.360041 2.075821 45 H 3.538577 3.866052 6.737698 2.712115 2.044536 46 H 4.209756 4.653181 5.518073 2.611969 5.165883 47 H 3.468455 4.386871 6.610305 3.936376 5.954357 48 H 4.613095 3.477404 4.914650 3.344834 5.238438 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.463475 6.423234 0.000000 9 N 9.119210 11.211578 7.625013 0.000000 10 C 1.319967 1.359454 5.748483 9.900857 0.000000 11 C 2.203665 1.320929 5.644823 11.274645 2.087686 12 C 2.436565 3.601611 3.344892 9.963633 3.473485 13 C 3.302285 4.373918 2.956939 9.970882 4.272982 14 C 4.628606 5.867474 2.474807 10.038027 5.724803 15 C 5.747183 6.876444 3.182769 10.375893 6.759041 16 C 4.749405 6.432224 1.302664 8.885518 6.008288 17 C 6.071146 8.064608 2.305073 7.760410 7.389392 18 C 5.268213 7.374908 1.379599 6.862493 6.574112 19 C 8.195787 10.345034 6.482749 1.159721 9.062912 20 C 5.631775 7.859922 2.463296 5.387846 6.859763 21 C 6.515341 8.768219 3.726280 4.831176 7.705459 22 C 7.223307 9.478483 4.871042 3.508530 8.306337 23 C 7.149557 9.361556 5.079933 2.595354 8.136745 24 C 6.351222 8.513178 4.247548 3.509855 7.335726 25 C 5.541383 7.723301 2.868385 4.832656 6.656839 26 C 4.001439 4.279282 4.422368 11.313557 4.597210 27 C 4.343778 4.330947 5.190341 11.489827 4.673223 28 C 5.407671 4.864490 6.541480 12.805081 5.488102 29 C 6.101318 5.328119 7.210787 13.888521 6.167917 30 C 5.863530 5.282314 6.683055 13.752286 6.110295 31 C 4.881993 4.777137 5.351976 12.529869 5.374013 32 H 2.099051 2.151111 6.380495 9.615718 1.080750 33 H 3.231791 2.148230 6.121219 12.212951 3.147346 34 H 3.252134 4.995430 1.934771 8.132736 4.370225 35 H 5.106039 6.105104 3.316688 10.931855 6.142786 36 H 6.941977 8.962432 3.347689 7.717898 8.249416 37 H 6.879506 9.088811 4.065505 5.634829 8.095873 38 H 8.041283 10.280921 5.828091 3.490227 9.094422 39 H 6.614200 8.660475 4.887816 3.492632 7.475450 40 H 5.155009 7.220374 2.524859 5.646453 6.240614 41 H 4.134159 4.402883 4.941115 10.689879 4.475271 42 H 7.037909 6.035678 8.285599 14.891415 6.976686 43 H 6.662137 5.962794 7.441186 14.660961 6.884725 44 H 3.260865 3.971270 4.038645 10.877765 4.124575 45 H 2.517334 4.194794 2.735382 9.115622 3.752064 46 H 5.641546 6.902056 3.003021 9.652780 6.636798 47 H 6.653921 7.874198 3.486346 10.574951 7.729561 48 H 6.076773 6.861535 4.185442 11.332841 6.940317 11 12 13 14 15 11 C 0.000000 12 C 2.523360 0.000000 13 C 3.343309 1.553589 0.000000 14 C 4.761061 2.549745 1.563952 0.000000 15 C 5.837610 3.921407 2.559941 1.535495 0.000000 16 C 5.441413 2.967568 2.521356 1.506408 2.487572 17 C 7.218481 4.773849 4.810715 3.917151 4.684652 18 C 6.663121 4.354260 4.257295 3.669181 4.360294 19 C 10.320472 8.892705 8.892033 8.910679 9.277853 20 C 7.364687 5.317808 5.262680 4.931832 5.495654 21 C 8.333682 6.337615 6.493207 6.137931 6.787659 22 C 9.203365 7.409578 7.555639 7.334509 7.902954 23 C 9.205698 7.603725 7.590146 7.529046 7.943126 24 C 8.337546 6.779685 6.571977 6.589831 6.879515 25 C 7.374173 5.594064 5.324033 5.230304 5.568462 26 C 3.217942 2.512225 1.526220 2.538050 3.004128 27 C 3.598846 3.566855 2.532849 3.629346 3.682958 28 C 4.232806 4.701704 3.806328 4.779312 4.686458 29 C 4.541024 5.063375 4.350674 5.133862 5.128063 30 C 4.239568 4.382928 3.849013 4.427756 4.661072 31 C 3.582773 3.107839 2.563051 3.125057 3.626668 32 H 3.131150 4.459891 5.201364 6.633824 7.613397 33 H 1.080505 2.856356 3.533868 4.814201 5.835984 34 H 4.357498 2.650542 1.924610 2.493808 3.082589 35 H 4.878155 2.751524 2.166672 1.092229 2.154831 36 H 8.142943 5.731956 5.869748 4.953873 5.684599 37 H 8.572825 6.486197 6.781721 6.303528 7.067634 38 H 10.031560 8.262016 8.512110 8.264132 8.883645 39 H 8.590076 7.243231 6.917018 7.065315 7.216705 40 H 6.840612 5.128018 4.620644 4.608438 4.789470 41 H 3.899588 3.805977 2.724599 3.871242 3.833560 42 H 5.364623 6.107875 5.433512 6.185672 6.096240 43 H 4.897783 5.066027 4.698251 5.102201 5.374290 44 H 2.737974 1.090481 2.190019 2.810305 4.228792 45 H 3.309941 1.090374 2.180583 2.760233 4.196897 46 H 6.016373 4.218708 2.780124 2.168990 1.091970 47 H 6.795662 4.716246 3.511050 2.172039 1.092417 48 H 5.800386 4.242758 2.824403 2.173838 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226560 1.365972 0.000000 19 C 7.735403 6.614075 5.702776 0.000000 20 C 3.596511 2.537578 1.474736 4.228125 0.000000 21 C 4.717049 3.035018 2.503600 3.719815 1.400102 22 C 5.972990 4.411800 3.775538 2.453639 2.420830 23 C 6.316695 5.203027 4.267151 1.435633 2.792493 24 C 5.538190 4.939121 3.764696 2.454215 2.420798 25 C 4.155487 3.756473 2.486748 3.720698 1.399682 26 C 3.866612 6.243176 5.749877 10.263695 6.751840 27 C 4.882796 7.242289 6.557763 10.505632 7.368148 28 C 6.138549 8.535956 7.911786 11.842094 8.749786 29 C 6.585640 8.990998 8.552692 12.886033 9.541924 30 C 5.873692 8.212576 7.955534 12.698440 9.081168 31 C 4.527072 6.846633 6.598059 11.454753 7.748057 32 H 6.802755 8.005239 7.101814 8.872981 7.178054 33 H 5.698877 7.611644 7.191972 11.227875 8.045551 34 H 2.460204 4.202806 3.182933 7.075749 3.778201 35 H 2.119953 4.266534 4.328862 9.791085 5.699070 36 H 3.490068 1.079748 2.208449 6.611054 2.939630 37 H 4.822926 2.753743 2.729051 4.585020 2.160865 38 H 6.859959 5.077709 4.648962 2.674677 3.403797 39 H 6.179712 5.875573 4.633398 2.675685 3.403840 40 H 3.777655 4.022559 2.686043 4.594342 2.150580 41 H 4.905041 7.145907 6.287205 9.748766 6.910636 42 H 7.650959 10.058877 9.630640 13.905014 10.613962 43 H 6.516837 8.770557 8.654123 13.589142 9.854772 44 H 3.358778 5.097526 4.952818 9.790369 6.060796 45 H 2.576677 3.927748 3.506633 8.031636 4.421964 46 H 2.771972 4.807656 4.203942 8.591819 5.104264 47 H 2.697739 4.501664 4.416699 9.467317 5.611180 48 H 3.440285 5.716853 5.413116 10.250989 6.539241 21 22 23 24 25 21 C 0.000000 22 C 1.385599 0.000000 23 C 2.407703 1.399549 0.000000 24 C 2.788632 2.426037 1.398989 0.000000 25 C 2.413986 2.788847 2.407824 1.386157 0.000000 26 C 8.007705 9.045018 9.002057 7.908968 6.706096 27 C 8.682560 9.585776 9.343906 8.138448 7.062326 28 C 10.065774 10.969243 10.704858 9.479407 8.427516 29 C 10.820261 11.823401 11.686036 10.516179 9.382852 30 C 10.294236 11.397760 11.422873 10.347105 9.124383 31 C 8.937382 10.065199 10.150199 9.124862 7.869889 32 H 7.933858 8.366182 8.091546 7.344473 6.857551 33 H 9.044051 10.000859 10.060875 9.174044 8.127612 34 H 5.096687 5.982549 5.822312 4.712969 3.531790 35 H 6.793282 8.061550 8.386356 7.535070 6.162635 36 H 2.942441 4.261641 5.272050 5.280624 4.280617 37 H 1.084462 2.133570 3.385824 3.872849 3.401538 38 H 2.147154 1.083887 2.157019 3.407669 3.872707 39 H 3.872607 3.407792 2.156478 1.083983 2.147768 40 H 3.395199 3.872401 3.391063 2.142751 1.083570 41 H 8.243798 9.032107 8.658265 7.400079 6.425751 42 H 11.898353 12.890396 12.725135 11.535697 10.424221 43 H 11.020680 12.176367 12.284965 11.255662 10.000242 44 H 6.998100 8.150582 8.471376 7.718960 6.494600 45 H 5.340362 6.428704 6.725363 6.024625 4.851025 46 H 6.463050 7.449972 7.320338 6.160271 4.928907 47 H 6.816702 7.973801 8.116411 7.143441 5.827358 48 H 7.844773 8.946910 8.939125 7.825569 6.543418 26 27 28 29 30 26 C 0.000000 27 C 1.393685 0.000000 28 C 2.405851 1.385382 0.000000 29 C 2.824875 2.428751 1.385027 0.000000 30 C 2.442889 2.786029 2.381065 1.390393 0.000000 31 C 1.394832 2.379002 2.720768 2.393900 1.384248 32 H 5.569033 5.504476 6.286930 7.056191 7.107712 33 H 3.042106 3.525258 3.900227 3.889582 3.446327 34 H 3.197063 3.608701 4.993190 5.876809 5.635319 35 H 2.757502 4.039245 4.997843 5.054461 4.098341 36 H 7.296715 8.317398 9.605976 10.030525 9.207551 37 H 8.305206 9.120651 10.489300 11.129260 10.478938 38 H 10.016258 10.601766 11.986041 12.809993 12.338634 39 H 8.136853 8.182092 9.470278 10.599987 10.572422 40 H 5.901632 6.143158 7.486762 8.491156 8.323739 41 H 2.145778 1.081632 2.146208 3.402930 3.867557 42 H 3.907846 3.404512 2.147309 1.083162 2.162451 43 H 3.409950 3.868944 3.377689 2.162438 1.083413 44 H 2.749613 3.988827 4.923797 4.982551 4.054646 45 H 3.461237 4.469560 5.690290 6.120785 5.429617 46 H 3.332276 3.678633 4.771946 5.477846 5.250087 47 H 4.010988 4.743659 5.668264 5.992113 5.428153 48 H 2.669240 3.205988 3.957904 4.273174 3.878612 31 32 33 34 35 31 C 0.000000 32 H 6.412169 0.000000 33 H 2.986809 4.162026 0.000000 34 H 4.435335 5.005883 4.923260 0.000000 35 H 2.822697 7.125943 4.725460 3.495778 0.000000 36 H 7.844052 8.817776 8.541725 5.242702 5.211685 37 H 9.100142 8.391232 9.217622 5.626974 6.805715 38 H 10.991552 9.111703 10.833697 7.003175 8.928561 39 H 9.426389 7.393511 9.452158 4.998804 8.072900 40 H 7.127079 6.506792 7.553197 2.756940 5.623721 41 H 3.366902 5.161785 4.103377 3.168188 4.521896 42 H 3.386794 7.816429 4.651681 6.930076 6.061941 43 H 2.135449 7.901075 3.968693 6.556970 4.570921 44 H 2.818290 5.160015 2.703244 3.631404 2.566310 45 H 4.112555 4.600470 3.799749 2.536965 3.068845 46 H 4.259857 7.383567 6.171607 2.653757 3.061276 47 H 4.434665 8.582841 6.759395 3.896657 2.513806 48 H 3.079041 7.835417 5.638560 3.748051 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.336656 0.000000 38 H 4.727086 2.458053 0.000000 39 H 6.291082 4.956786 4.302378 0.000000 40 H 4.746652 4.297492 4.956268 2.472719 0.000000 41 H 8.221639 8.793455 10.070400 7.341193 5.461869 42 H 11.094497 12.212348 13.881455 11.578847 9.512873 43 H 9.716357 11.121558 13.085398 11.533484 9.241259 44 H 5.987823 7.000911 8.946985 8.243686 6.076309 45 H 4.833477 5.444943 7.240882 6.599680 4.560076 46 H 5.818622 6.900671 8.477198 6.381447 4.041113 47 H 5.393711 7.007609 8.908066 7.554367 5.156167 48 H 6.714687 8.126305 9.937628 8.086878 5.700805 41 42 43 44 45 41 H 0.000000 42 H 4.287692 0.000000 43 H 4.950553 2.519185 0.000000 44 H 4.471363 5.979367 4.534660 0.000000 45 H 4.538837 7.175884 6.085573 1.772361 0.000000 46 H 3.518017 6.438080 6.084742 4.762066 4.408657 47 H 4.912273 6.911992 6.008941 4.910545 4.851390 48 H 3.563554 5.174751 4.577243 4.425571 4.754899 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321104 0.0729823 0.0655301 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5316176325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4891635405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000017 0.000022 -0.000034 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1618 1401. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1618 1401. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000000083 0.000001773 0.000001084 2 9 0.000001140 0.000001336 0.000001274 3 9 -0.000001246 0.000000191 -0.000000340 4 8 -0.000000093 0.000001154 0.000000267 5 7 0.000002612 -0.000002282 -0.000002595 6 7 0.000001289 -0.000000552 0.000003957 7 7 -0.000001046 -0.000001210 0.000001565 8 7 0.000001935 0.000000122 -0.000001715 9 7 0.000000723 -0.000003158 -0.000000891 10 6 0.000002549 -0.000002492 -0.000003836 11 6 0.000002091 0.000003253 -0.000000729 12 6 0.000001005 0.000000267 0.000000626 13 6 -0.000000069 0.000000539 0.000001406 14 6 -0.000001640 0.000001408 -0.000000086 15 6 -0.000002416 0.000000181 -0.000000287 16 6 -0.000000830 0.000000419 0.000001537 17 6 0.000000309 -0.000000083 -0.000000306 18 6 -0.000002161 0.000001660 0.000002126 19 6 -0.000001543 -0.000002605 -0.000001932 20 6 0.000000378 -0.000000945 0.000000144 21 6 0.000000684 0.000000167 0.000001606 22 6 -0.000002206 -0.000001548 0.000000651 23 6 0.000001428 -0.000001535 -0.000001838 24 6 -0.000000146 -0.000000907 -0.000002822 25 6 -0.000000253 -0.000002628 -0.000001635 26 6 0.000001489 0.000000652 -0.000001289 27 6 -0.000002104 0.000000428 0.000000829 28 6 -0.000000363 0.000000076 -0.000000484 29 6 -0.000000097 0.000000508 0.000000694 30 6 -0.000000935 0.000001005 0.000001538 31 6 -0.000000487 0.000002567 0.000000672 32 1 0.000001449 -0.000002431 -0.000000338 33 1 0.000002441 -0.000001130 0.000001031 34 1 -0.000000860 -0.000000480 0.000000260 35 1 0.000000538 0.000001379 0.000000883 36 1 0.000001079 0.000000858 0.000001297 37 1 0.000000250 0.000000137 -0.000000389 38 1 0.000000535 -0.000001399 -0.000000852 39 1 -0.000000708 -0.000002066 -0.000001715 40 1 -0.000000702 -0.000000440 -0.000000886 41 1 -0.000001069 0.000000023 -0.000000752 42 1 -0.000000592 0.000001043 -0.000000315 43 1 -0.000000083 0.000002070 0.000001178 44 1 0.000001206 0.000000483 0.000000937 45 1 0.000000940 -0.000000244 0.000000235 46 1 -0.000001911 0.000001167 0.000000196 47 1 -0.000001126 0.000001908 0.000000071 48 1 -0.000001301 0.000001362 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003957 RMS 0.000001394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002406 RMS 0.000000592 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= 7.28D-12 DEPred=-3.61D-10 R=-2.01D-02 Trust test=-2.01D-02 RLast= 3.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00149 0.00341 0.00464 0.00607 Eigenvalues --- 0.00707 0.00834 0.00982 0.01097 0.01247 Eigenvalues --- 0.01427 0.01671 0.01803 0.01876 0.01925 Eigenvalues --- 0.01995 0.02063 0.02125 0.02134 0.02141 Eigenvalues --- 0.02169 0.02205 0.02217 0.02232 0.02235 Eigenvalues --- 0.02329 0.02384 0.02561 0.02636 0.02724 Eigenvalues --- 0.02835 0.02849 0.03120 0.03573 0.04097 Eigenvalues --- 0.04327 0.04528 0.04914 0.05125 0.05332 Eigenvalues --- 0.05392 0.05530 0.05601 0.06134 0.06841 Eigenvalues --- 0.07563 0.07868 0.08317 0.09187 0.10588 Eigenvalues --- 0.11544 0.12114 0.12426 0.13217 0.14079 Eigenvalues --- 0.14375 0.14921 0.15534 0.15644 0.15731 Eigenvalues --- 0.15852 0.15952 0.16018 0.16089 0.16287 Eigenvalues --- 0.16664 0.17891 0.18633 0.19507 0.19958 Eigenvalues --- 0.21003 0.21436 0.21788 0.22234 0.22341 Eigenvalues --- 0.22650 0.23089 0.23356 0.23537 0.24195 Eigenvalues --- 0.24754 0.24977 0.25650 0.26170 0.27159 Eigenvalues --- 0.27900 0.28541 0.29660 0.29844 0.30819 Eigenvalues --- 0.31734 0.32090 0.32712 0.33676 0.33879 Eigenvalues --- 0.34104 0.34482 0.34635 0.34772 0.35197 Eigenvalues --- 0.35406 0.35467 0.35504 0.35566 0.35578 Eigenvalues --- 0.35675 0.35888 0.36119 0.36187 0.36266 Eigenvalues --- 0.36691 0.37553 0.39484 0.39838 0.40922 Eigenvalues --- 0.41949 0.42131 0.43171 0.44419 0.45028 Eigenvalues --- 0.45768 0.46393 0.46607 0.47042 0.47565 Eigenvalues --- 0.48363 0.48495 0.49431 0.49732 0.50082 Eigenvalues --- 0.51746 0.52220 0.54140 0.55148 0.59372 Eigenvalues --- 0.61314 0.67123 1.26293 Eigenvalue 1 is 3.51D-10 Eigenvector: D76 D74 D75 D73 D9 1 -0.31233 -0.30965 -0.20339 -0.20071 -0.19032 D66 D12 D68 D65 D34 1 0.18031 0.17906 0.14888 0.14377 -0.13853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 119 118 117 116 115 RFO step: Lambda=-2.03692142D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.07664 0.07642 0.20140 0.09625 0.54928 Iteration 1 RMS(Cart)= 0.00003538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60706 0.00000 0.00001 0.00000 0.00001 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R18 2.93586 0.00000 -0.00001 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00000 0.00000 0.00001 2.95545 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64476 0.00000 0.00001 0.00000 0.00001 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86213 0.00000 -0.00001 0.00000 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0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.602145D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992426 7.926280 6.674481 2 9 0 -2.012819 10.810194 2.836189 3 9 0 2.405695 9.478118 -0.005469 4 8 0 1.073156 8.394342 4.464429 5 7 0 1.118374 11.165191 5.087074 6 7 0 2.145367 10.901974 5.926438 7 7 0 2.710394 12.537559 4.470326 8 7 0 -0.510292 7.358250 6.485301 9 7 0 3.788311 4.284576 11.982155 10 6 0 3.071102 11.749454 5.517652 11 6 0 1.475782 12.135507 4.227555 12 6 0 -0.105462 10.395128 5.143031 13 6 0 -0.065148 9.168708 4.190193 14 6 0 -1.364598 8.317165 4.369808 15 6 0 -1.370800 7.101466 3.431838 16 6 0 -1.497909 7.857757 5.798249 17 6 0 -2.208675 7.236078 8.038988 18 6 0 -0.890106 7.008181 7.764556 19 6 0 2.997609 4.747255 11.271050 20 6 0 0.110566 6.431334 8.681479 21 6 0 -0.107786 6.401606 10.064132 22 6 0 0.833127 5.847222 10.916906 23 6 0 2.017942 5.319338 10.391267 24 6 0 2.251948 5.351866 9.012370 25 6 0 1.301700 5.905057 8.168308 26 6 0 0.058991 9.653595 2.748378 27 6 0 1.184431 9.329538 1.992915 28 6 0 1.307932 9.805461 0.697721 29 6 0 0.345574 10.605365 0.104156 30 6 0 -0.782867 10.935013 0.846551 31 6 0 -0.904608 10.458177 2.140362 32 1 0 4.038756 11.805457 5.995698 33 1 0 0.814023 12.512957 3.461335 34 1 0 0.913086 7.954399 5.318298 35 1 0 -2.220340 8.953359 4.133325 36 1 0 -2.757001 7.022398 8.944270 37 1 0 -1.010992 6.829504 10.485059 38 1 0 0.658699 5.829598 11.986520 39 1 0 3.171151 4.943524 8.608213 40 1 0 1.476953 5.926894 7.099227 41 1 0 1.959542 8.711327 2.425287 42 1 0 0.477180 10.960384 -0.910675 43 1 0 -1.567709 11.557581 0.433978 44 1 0 -0.945218 11.045635 4.896457 45 1 0 -0.213838 10.059720 6.174861 46 1 0 -0.489620 6.482491 3.612914 47 1 0 -2.265656 6.497499 3.598660 48 1 0 -1.362884 7.423526 2.388144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899906 0.000000 3 F 8.727523 5.419659 0.000000 4 O 4.651061 4.243906 4.788550 0.000000 5 N 5.468920 3.872580 5.517011 2.840306 0.000000 6 N 5.984249 5.181561 6.105953 3.094402 1.352232 7 N 7.657960 5.287999 5.430079 4.454978 2.190502 8 N 2.553319 5.243045 7.424750 2.768522 4.370400 9 N 9.349428 12.644584 13.137262 8.987684 10.100177 10 C 7.260943 5.823976 6.008877 4.044483 2.083244 11 C 6.608323 3.982799 5.083793 3.770217 1.344629 12 C 4.095743 3.021889 5.801196 2.419253 1.447033 13 C 4.035378 2.884653 4.878973 1.403775 2.488185 14 C 2.848532 2.997894 5.891177 2.440809 3.845890 15 C 3.718162 3.810728 5.632536 2.951388 5.044765 16 C 1.733799 4.213765 7.179612 2.945738 4.276661 17 C 1.718290 6.315202 9.541092 4.988934 5.934727 18 C 2.539866 6.324918 8.794099 4.082484 5.337006 19 C 8.192384 11.533017 12.243010 7.958320 9.108402 20 C 3.986410 7.605958 9.487549 4.750105 6.028668 21 C 4.704839 8.678016 10.824942 6.059892 6.997594 22 C 6.079103 9.900933 11.616998 6.941174 7.896145 23 C 6.761245 10.172302 11.204370 6.743566 7.944664 24 C 6.292598 9.280452 9.918216 5.597319 7.105469 25 C 4.975578 7.967302 8.988671 4.468500 6.098904 26 C 5.263939 2.374411 3.622359 2.357770 2.979382 27 C 6.429022 3.622962 2.346722 2.644873 3.598306 28 C 7.599084 4.075526 1.344140 4.029202 4.599046 29 C 7.841487 3.614965 2.350915 4.942669 5.073470 30 C 6.920940 2.342439 3.607687 4.794671 4.652928 31 C 5.597118 1.355072 4.064875 3.684053 3.643547 32 H 8.058926 6.898884 6.640588 4.772345 3.124767 33 H 6.771335 3.358757 4.874669 4.246921 2.133572 34 H 4.134374 4.783027 5.735163 0.973789 3.225646 35 H 2.847540 2.274525 6.229381 3.356969 4.116898 36 H 2.454458 7.225639 10.619878 6.051554 6.859973 37 H 4.432776 8.680712 11.346369 6.560517 7.243661 38 H 6.778241 10.755087 12.655888 7.958112 8.733969 39 H 7.115183 9.726644 9.764424 5.786249 7.437839 40 H 4.914601 7.361971 7.996903 3.632288 5.622909 41 H 6.572210 4.511511 2.587584 2.245943 3.716736 42 H 8.875729 4.501293 2.595319 5.985942 6.035402 43 H 7.359351 2.554864 4.506131 5.764094 5.387051 44 H 4.133136 2.332361 6.141221 3.360034 2.075823 45 H 3.538607 3.866041 6.737706 2.712086 2.044538 46 H 4.209722 4.653219 5.518090 2.611995 5.165895 47 H 3.468470 4.386869 6.610246 3.936398 5.954358 48 H 4.613118 3.477453 4.914562 3.344807 5.238409 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.463499 6.423253 0.000000 9 N 9.119261 11.211656 7.625016 0.000000 10 C 1.319968 1.359452 5.748513 9.900940 0.000000 11 C 2.203668 1.320928 5.644829 11.274695 2.087685 12 C 2.436565 3.601610 3.344877 9.963630 3.473485 13 C 3.302292 4.373930 2.956930 9.970887 4.272992 14 C 4.628627 5.867485 2.474806 10.038031 5.724822 15 C 5.747201 6.876460 3.182774 10.375897 6.759061 16 C 4.749436 6.432242 1.302665 8.885519 6.008319 17 C 6.071189 8.064632 2.305076 7.760398 7.389434 18 C 5.268244 7.374929 1.379602 6.862489 6.574148 19 C 8.195837 10.345104 6.482750 1.159722 9.062990 20 C 5.631810 7.859956 2.463298 5.387842 6.859809 21 C 6.515406 8.768279 3.726286 4.831170 7.705536 22 C 7.223382 9.478562 4.871047 3.508523 8.306432 23 C 7.149598 9.361610 5.079931 2.595355 8.136809 24 C 6.351222 8.513197 4.247543 3.509864 7.335748 25 C 5.541384 7.723314 2.868379 4.832663 6.656857 26 C 4.001435 4.279286 4.422362 11.313569 4.597207 27 C 4.343795 4.330996 5.190336 11.489854 4.673252 28 C 5.407691 4.864546 6.541473 12.805113 5.488134 29 C 6.101328 5.328150 7.210775 13.888545 6.167931 30 C 5.863523 5.282307 6.683041 13.752297 6.110284 31 C 4.881975 4.777112 5.351965 12.529874 5.373988 32 H 2.099048 2.151111 6.380532 9.615822 1.080749 33 H 3.231792 2.148229 6.121208 12.212986 3.147345 34 H 3.252160 4.995471 1.934759 8.132743 4.370265 35 H 5.106051 6.105096 3.316689 10.931860 6.142790 36 H 6.942018 8.962454 3.347690 7.717871 8.249457 37 H 6.879581 9.088873 4.065506 5.634826 8.095958 38 H 8.041379 10.281020 5.828098 3.490213 9.094540 39 H 6.614172 8.660472 4.887809 3.492648 7.475444 40 H 5.154962 7.220346 2.524842 5.646466 6.240585 41 H 4.134190 4.402955 4.941115 10.689914 4.475321 42 H 7.037924 6.035718 8.285586 14.891443 6.976708 43 H 6.662123 5.962771 7.441171 14.660967 6.884702 44 H 3.260861 3.971262 4.038613 10.877745 4.124569 45 H 2.517330 4.194789 2.735360 9.115599 3.752060 46 H 5.641576 6.902108 3.002997 9.652758 6.636841 47 H 6.653951 7.874211 3.486386 10.574996 7.729588 48 H 6.076755 6.861517 4.185435 11.332823 6.940296 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 C 3.343316 1.553587 0.000000 14 C 4.761064 2.549750 1.563955 0.000000 15 C 5.837616 3.921412 2.559945 1.535497 0.000000 16 C 5.441421 2.967569 2.521357 1.506410 2.487576 17 C 7.218493 4.773852 4.810716 3.917154 4.684654 18 C 6.663128 4.354247 4.257288 3.669182 4.360300 19 C 10.320515 8.892700 8.892034 8.910681 9.277852 20 C 7.364703 5.317795 5.262675 4.931833 5.495658 21 C 8.333723 6.337622 6.493214 6.137936 6.787660 22 C 9.203420 7.409589 7.555649 7.334514 7.902953 23 C 9.205729 7.603713 7.590141 7.529044 7.943123 24 C 8.337546 6.779649 6.571956 6.589824 6.879516 25 C 7.374168 5.594027 5.324011 5.230297 5.568465 26 C 3.217942 2.512226 1.526223 2.538047 3.004127 27 C 3.598884 3.566866 2.532853 3.629334 3.682935 28 C 4.232850 4.701721 3.806332 4.779295 4.686426 29 C 4.541049 5.063388 4.350675 5.133842 5.128032 30 C 4.239560 4.382933 3.849012 4.427740 4.661058 31 C 3.582746 3.107834 2.563051 3.125052 3.626672 32 H 3.131149 4.459889 5.201377 6.633847 7.613422 33 H 1.080503 2.856354 3.533862 4.814186 5.835971 34 H 4.357524 2.650531 1.924607 2.493808 3.082590 35 H 4.878142 2.751529 2.166670 1.092228 2.154834 36 H 8.142956 5.731961 5.869750 4.953878 5.684603 37 H 8.572868 6.486210 6.781729 6.303528 7.067628 38 H 10.031633 8.262042 8.512129 8.264141 8.883643 39 H 8.590056 7.243180 6.916987 7.065305 7.216709 40 H 6.840569 5.127948 4.620597 4.608420 4.789474 41 H 3.899642 3.805991 2.724603 3.871232 3.833533 42 H 5.364656 6.107893 5.433514 6.185649 6.096203 43 H 4.897762 5.066029 4.698250 5.102187 5.374281 44 H 2.737972 1.090481 2.190019 2.810300 4.228794 45 H 3.309941 1.090374 2.180577 2.760246 4.196904 46 H 6.016409 4.218716 2.780142 2.168987 1.091969 47 H 6.795660 4.716251 3.511054 2.172040 1.092416 48 H 5.800364 4.242750 2.824386 2.173841 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431581 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735402 6.614065 5.702772 0.000000 20 C 3.596511 2.537575 1.474736 4.228122 0.000000 21 C 4.717052 3.035010 2.503599 3.719812 1.400103 22 C 5.972991 4.411790 3.775535 2.453636 2.420829 23 C 6.316692 5.203018 4.267147 1.435634 2.792488 24 C 5.538185 4.939118 3.764694 2.454221 2.420796 25 C 4.155482 3.756471 2.486747 3.720701 1.399683 26 C 3.866611 6.243176 5.749873 10.263702 6.751838 27 C 4.882791 7.242288 6.557762 10.505651 7.368152 28 C 6.138541 8.535951 7.911783 11.842117 8.749790 29 C 6.585626 8.990987 8.552682 12.886049 9.541920 30 C 5.873679 8.212564 7.955521 12.698446 9.081160 31 C 4.527066 6.846627 6.598048 11.454754 7.748049 32 H 6.802792 8.005288 7.101858 8.873079 7.178112 33 H 5.698867 7.611640 7.191963 11.227904 8.045552 34 H 2.460201 4.202800 3.182925 7.075751 3.778195 35 H 2.119958 4.266543 4.328866 9.791088 5.699074 36 H 3.490069 1.079748 2.208444 6.611030 2.939618 37 H 4.822923 2.753727 2.729043 4.585021 2.160864 38 H 6.859963 5.077699 4.648961 2.674671 3.403797 39 H 6.179706 5.875572 4.633397 2.675694 3.403840 40 H 3.777642 4.022557 2.686040 4.594349 2.150580 41 H 4.905041 7.145910 6.287209 9.748793 6.910646 42 H 7.650943 10.058864 9.630629 13.905033 10.613959 43 H 6.516822 8.770542 8.654107 13.589142 9.854760 44 H 3.358759 5.097504 4.952783 9.790347 6.060763 45 H 2.576687 3.927760 3.506616 8.031613 4.421941 46 H 2.771948 4.807617 4.203912 8.591790 5.104233 47 H 2.697763 4.501694 4.416743 9.467358 5.611226 48 H 3.440291 5.716864 5.413117 10.250967 6.539233 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407704 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413992 2.788852 2.407824 1.386157 0.000000 26 C 8.007715 9.045032 9.002056 7.908952 6.706080 27 C 8.682577 9.585799 9.343915 8.138440 7.062315 28 C 10.065791 10.969268 10.704870 9.479402 8.427507 29 C 10.820270 11.823417 11.686041 10.516168 9.382837 30 C 10.294237 11.397768 11.422869 10.347088 9.124364 31 C 8.937383 10.065205 10.150192 9.124842 7.869868 32 H 7.933950 8.366295 8.091628 7.344509 6.857582 33 H 9.044074 10.000896 10.060891 9.174031 8.127593 34 H 5.096693 5.982558 5.822307 4.712949 3.531767 35 H 6.793291 8.061558 8.386357 7.535064 6.162629 36 H 2.942416 4.261613 5.272029 5.280614 4.280610 37 H 1.084462 2.133575 3.385829 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391064 2.142752 1.083570 41 H 8.243823 9.032137 8.658282 7.400077 6.425746 42 H 11.898362 12.890415 12.725142 11.535688 10.424207 43 H 11.020677 12.176370 12.284957 11.255642 10.000220 44 H 6.998083 8.150571 8.471348 7.718912 6.494551 45 H 5.340363 6.428706 6.725335 6.024570 4.850970 46 H 6.463014 7.449935 7.320305 6.160246 4.928882 47 H 6.816738 7.973834 8.116451 7.143491 5.827409 48 H 7.844767 8.946897 8.939103 7.825545 6.543397 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385026 0.000000 30 C 2.442889 2.786030 2.381067 1.390394 0.000000 31 C 1.394833 2.379002 2.720769 2.393899 1.384248 32 H 5.569033 5.504509 6.286967 7.056209 7.107703 33 H 3.042094 3.525282 3.900262 3.889601 3.446311 34 H 3.197067 3.608712 4.993202 5.876816 5.635321 35 H 2.757491 4.039224 4.997815 5.054428 4.098313 36 H 7.296717 8.317398 9.605972 10.030515 9.207541 37 H 8.305215 9.120667 10.489315 11.129266 10.478936 38 H 10.016281 10.601798 11.986075 12.810019 12.338651 39 H 8.136828 8.182074 9.470264 10.599968 10.572398 40 H 5.901594 6.143125 7.486731 8.491121 8.323702 41 H 2.145775 1.081632 2.146208 3.402928 3.867557 42 H 3.907845 3.404512 2.147308 1.083162 2.162454 43 H 3.409951 3.868945 3.377691 2.162441 1.083413 44 H 2.749628 3.988852 4.923829 4.982582 4.054668 45 H 3.461236 4.469562 5.690298 6.120795 5.429624 46 H 3.332310 3.678657 4.771967 5.477866 5.250115 47 H 4.010972 4.743623 5.668209 5.992048 5.428103 48 H 2.669214 3.205917 3.957828 4.273118 3.878592 31 32 33 34 35 31 C 0.000000 32 H 6.412147 0.000000 33 H 2.986768 4.162025 0.000000 34 H 4.435335 5.005929 4.923269 0.000000 35 H 2.822681 7.125951 4.725429 3.495775 0.000000 36 H 7.844048 8.817824 8.541723 5.242694 5.211699 37 H 9.100141 8.391330 9.217648 5.626978 6.805719 38 H 10.991565 9.111840 10.833753 7.003191 8.928574 39 H 9.426362 7.393517 9.452128 4.998776 8.072891 40 H 7.127040 6.506775 7.553143 2.756888 5.623704 41 H 3.366901 5.161841 4.103413 3.168206 4.521879 42 H 3.386795 7.816455 4.651711 6.930084 6.061906 43 H 2.135448 7.901053 3.968663 6.556970 4.570894 44 H 2.818300 5.160005 2.703246 3.631388 2.566306 45 H 4.112555 4.600462 3.799750 2.536933 3.068869 46 H 4.259894 7.383618 6.171627 2.653758 3.061275 47 H 4.434642 8.582879 6.759365 3.896680 2.513795 48 H 3.079045 7.835399 5.638526 3.748022 2.474121 36 37 38 39 40 36 H 0.000000 37 H 2.336619 0.000000 38 H 4.727057 2.458061 0.000000 39 H 6.291076 4.956792 4.302383 0.000000 40 H 4.746649 4.297491 4.956273 2.472723 0.000000 41 H 8.221642 8.793479 10.070439 7.341179 5.461839 42 H 11.094485 12.212354 13.881483 11.578830 9.512839 43 H 9.716345 11.121551 13.085409 11.533458 9.241221 44 H 5.987803 7.000897 8.946988 8.243627 6.076234 45 H 4.833490 5.444957 7.240900 6.599606 4.559986 46 H 5.818580 6.900626 8.477157 6.381432 4.041099 47 H 5.393745 7.007632 8.908094 7.554424 5.156227 48 H 6.714704 8.126299 9.937617 8.086850 5.700779 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950553 2.519188 0.000000 44 H 4.471387 5.979403 4.534678 0.000000 45 H 4.538838 7.175899 6.085581 1.772361 0.000000 46 H 3.518034 6.438096 6.084771 4.762072 4.408650 47 H 4.912244 6.911917 6.008891 4.910536 4.851410 48 H 3.563472 5.174689 4.577240 4.425579 4.754897 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774316 1.771404 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321105 0.0729821 0.0655301 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5309205868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4884664864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000052 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2367 81. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1637 135. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000000353 0.000001466 0.000000875 2 9 0.000000678 0.000001573 0.000000777 3 9 -0.000000904 -0.000000267 -0.000000687 4 8 -0.000000278 -0.000000407 -0.000000592 5 7 0.000002158 0.000000513 -0.000000544 6 7 0.000001529 -0.000000888 0.000001016 7 7 0.000000991 -0.000000876 -0.000000189 8 7 -0.000000584 0.000000406 0.000000283 9 7 -0.000000010 -0.000003156 -0.000001656 10 6 0.000001618 -0.000001971 -0.000000604 11 6 0.000001640 -0.000000119 0.000000221 12 6 -0.000000063 -0.000000320 0.000000434 13 6 -0.000000470 0.000000929 0.000000213 14 6 -0.000000423 0.000001533 0.000000495 15 6 -0.000001386 0.000001482 0.000000506 16 6 0.000000097 0.000000700 0.000000447 17 6 0.000000201 0.000001195 0.000000182 18 6 -0.000000041 -0.000000224 0.000000044 19 6 -0.000000577 -0.000002100 -0.000001879 20 6 0.000000261 -0.000000244 -0.000000042 21 6 0.000000397 -0.000000849 -0.000000565 22 6 0.000000532 -0.000001109 -0.000000665 23 6 -0.000000422 -0.000001748 -0.000001110 24 6 -0.000000459 -0.000001812 -0.000001015 25 6 -0.000000341 -0.000000717 -0.000000772 26 6 -0.000000604 0.000000544 0.000000501 27 6 -0.000000754 0.000000163 0.000000007 28 6 -0.000000902 0.000000420 0.000000393 29 6 -0.000000787 0.000001067 0.000000152 30 6 -0.000000237 0.000001251 0.000001142 31 6 0.000000144 0.000001564 0.000000955 32 1 0.000002044 -0.000002138 -0.000000633 33 1 0.000001734 -0.000000053 0.000000840 34 1 -0.000000365 -0.000000225 -0.000000463 35 1 0.000000054 0.000001290 0.000001054 36 1 0.000000290 0.000001048 0.000000739 37 1 0.000000721 -0.000000319 0.000000205 38 1 0.000000640 -0.000001410 -0.000000612 39 1 -0.000000965 -0.000002156 -0.000001515 40 1 -0.000000856 -0.000001164 -0.000000595 41 1 -0.000000761 -0.000000283 -0.000000472 42 1 -0.000000727 0.000001108 0.000000381 43 1 0.000000043 0.000001866 0.000001087 44 1 0.000001381 0.000000771 0.000000916 45 1 0.000001072 0.000000233 0.000000276 46 1 -0.000001641 0.000000627 -0.000000216 47 1 -0.000001723 0.000001466 0.000000319 48 1 -0.000001589 0.000001339 0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003156 RMS 0.000000994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000931 RMS 0.000000207 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= -3.68D-10 DEPred=-3.60D-10 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00209 0.00371 0.00453 0.00713 Eigenvalues --- 0.00865 0.01045 0.01216 0.01319 0.01528 Eigenvalues --- 0.01548 0.01790 0.01884 0.01941 0.01982 Eigenvalues --- 0.02042 0.02099 0.02138 0.02156 0.02177 Eigenvalues --- 0.02194 0.02220 0.02237 0.02250 0.02313 Eigenvalues --- 0.02451 0.02582 0.02652 0.02813 0.02898 Eigenvalues --- 0.03146 0.03381 0.03537 0.04268 0.04496 Eigenvalues --- 0.04718 0.04802 0.04912 0.05202 0.05400 Eigenvalues --- 0.05580 0.05904 0.06032 0.06256 0.06919 Eigenvalues --- 0.07857 0.08333 0.09176 0.10071 0.11917 Eigenvalues --- 0.12039 0.12738 0.12955 0.13822 0.14232 Eigenvalues --- 0.14598 0.15481 0.15591 0.15680 0.15800 Eigenvalues --- 0.15944 0.15962 0.16005 0.16164 0.16469 Eigenvalues --- 0.17463 0.18089 0.18685 0.19787 0.20596 Eigenvalues --- 0.21377 0.21674 0.22105 0.22284 0.23023 Eigenvalues --- 0.23127 0.23163 0.23522 0.23853 0.24246 Eigenvalues --- 0.25001 0.25329 0.26260 0.26733 0.27389 Eigenvalues --- 0.28087 0.29035 0.29838 0.30285 0.31410 Eigenvalues --- 0.32248 0.32460 0.33355 0.34306 0.34513 Eigenvalues --- 0.34607 0.34731 0.34926 0.35082 0.35385 Eigenvalues --- 0.35504 0.35528 0.35599 0.35618 0.35688 Eigenvalues --- 0.35932 0.36112 0.36196 0.36632 0.37293 Eigenvalues --- 0.37494 0.38284 0.40159 0.40822 0.41855 Eigenvalues --- 0.42787 0.43185 0.43624 0.44315 0.45069 Eigenvalues --- 0.46285 0.46739 0.47029 0.47386 0.47792 Eigenvalues --- 0.48703 0.49105 0.49857 0.50389 0.51357 Eigenvalues --- 0.51900 0.52981 0.54222 0.55585 0.58884 Eigenvalues --- 0.61293 0.67141 1.27504 Eigenvalue 1 is 1.45D-09 Eigenvector: D12 D13 D52 D50 D48 1 0.27623 0.26528 0.25927 0.25611 0.24124 D15 D16 D9 D53 D51 1 0.23809 0.23486 -0.22913 0.19438 0.19122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 120 119 118 117 116 RFO step: Lambda=-2.15228708D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.04350 0.00232 0.04908 0.46067 0.53143 Iteration 1 RMS(Cart)= 0.00012041 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 3.27641 0.00000 0.00000 0.00001 0.00001 3.27642 R2 3.24710 0.00000 0.00000 0.00002 0.00002 3.24711 R3 2.56072 0.00000 0.00000 0.00000 -0.00001 2.56071 R4 2.54006 0.00000 0.00000 0.00001 0.00001 2.54007 R5 2.65275 0.00000 0.00000 0.00001 0.00001 2.65276 R6 1.84019 0.00000 0.00000 0.00001 0.00001 1.84021 R7 2.55535 0.00000 0.00000 0.00003 0.00003 2.55538 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 -0.00001 0.00000 2.73449 R10 2.49438 0.00000 0.00000 -0.00002 -0.00002 2.49436 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49619 0.00000 0.00000 -0.00002 -0.00002 2.49618 R13 2.46168 0.00000 0.00000 -0.00001 -0.00001 2.46167 R14 2.60707 0.00000 0.00000 0.00001 0.00001 2.60708 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19155 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04186 0.00000 0.00000 0.00000 -0.00001 2.04185 R18 2.93585 0.00000 0.00000 -0.00001 -0.00001 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00001 0.00001 2.06051 R21 2.95545 0.00000 0.00000 -0.00002 -0.00002 2.95543 R22 2.88414 0.00000 0.00000 0.00002 0.00001 2.88416 R23 2.90167 0.00000 0.00000 0.00004 0.00004 2.90171 R24 2.84670 0.00000 0.00000 0.00002 0.00002 2.84672 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 -0.00001 -0.00001 2.58129 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00002 0.00002 2.71298 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00001 0.00001 2.64503 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00001 0.00001 2.64372 R40 2.61946 0.00000 0.00000 -0.00002 -0.00002 2.61944 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 2.63368 0.00000 0.00000 -0.00002 -0.00002 2.63366 R44 2.63585 0.00000 0.00000 0.00001 0.00000 2.63586 R45 2.61799 0.00000 0.00000 0.00000 -0.00001 2.61799 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00001 2.61733 R48 2.62746 0.00000 0.00000 0.00001 0.00001 2.62748 R49 2.04688 0.00000 0.00000 0.00001 0.00001 2.04689 R50 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56308 0.00000 0.00000 -0.00001 -0.00001 1.56307 A2 1.86212 0.00000 0.00000 -0.00003 -0.00003 1.86210 A3 1.91280 0.00000 0.00000 0.00001 0.00002 1.91282 A4 2.11150 0.00000 0.00000 0.00003 0.00003 2.11153 A5 2.25693 0.00000 0.00000 -0.00005 -0.00006 2.25687 A6 1.78793 0.00000 0.00000 -0.00001 -0.00001 1.78792 A7 1.78558 0.00000 0.00000 0.00002 0.00002 1.78560 A8 1.95803 0.00000 0.00000 0.00002 0.00002 1.95805 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 -0.00001 -0.00001 2.12259 A11 2.15112 0.00000 0.00000 0.00001 0.00001 2.15113 A12 1.92900 0.00000 0.00000 -0.00002 -0.00002 1.92898 A13 2.14431 0.00000 0.00000 0.00002 0.00002 2.14433 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00002 0.00001 1.95460 A16 1.90191 0.00000 0.00000 -0.00004 -0.00004 1.90187 A17 1.85913 0.00000 0.00000 0.00005 0.00005 1.85918 A18 1.93073 0.00000 0.00000 -0.00003 -0.00003 1.93070 A19 1.91786 0.00000 0.00000 0.00001 0.00001 1.91787 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00001 0.00001 1.91421 A22 1.92939 0.00000 0.00000 0.00001 0.00001 1.92940 A23 1.86905 0.00000 0.00000 -0.00003 -0.00003 1.86902 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00002 0.00002 1.90787 A26 1.92736 0.00000 0.00000 -0.00001 -0.00001 1.92735 A27 1.94366 0.00000 0.00000 0.00003 0.00003 1.94369 A28 1.92675 0.00000 0.00000 -0.00001 0.00000 1.92674 A29 1.88490 0.00000 0.00000 -0.00005 -0.00005 1.88485 A30 1.91498 0.00000 0.00000 -0.00001 -0.00001 1.91497 A31 1.90259 0.00000 0.00000 0.00003 0.00003 1.90261 A32 1.88979 0.00000 0.00000 0.00001 0.00001 1.88980 A33 1.92222 0.00000 0.00000 -0.00003 -0.00003 1.92219 A34 1.92597 0.00000 0.00000 0.00003 0.00003 1.92600 A35 1.92860 0.00000 0.00000 0.00002 0.00002 1.92861 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89896 A37 1.89625 0.00000 0.00000 -0.00002 -0.00002 1.89623 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 -0.00001 -0.00001 1.98463 A40 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2.09788 0.00000 0.00000 0.00001 0.00001 2.09789 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00000 -0.00001 -0.00001 2.09504 A62 2.09974 0.00000 0.00000 0.00002 0.00002 2.09975 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00001 0.00001 2.08495 A65 2.09203 0.00000 0.00000 -0.00001 -0.00001 2.09202 A66 2.09890 0.00000 0.00000 -0.00002 -0.00002 2.09888 A67 2.13989 0.00000 0.00000 0.00001 0.00001 2.13990 A68 2.04396 0.00000 0.00000 0.00001 0.00001 2.04397 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 -0.00001 -0.00001 2.08851 A71 2.10155 0.00000 0.00000 0.00001 0.00001 2.10156 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06945 A73 2.07592 0.00000 0.00000 -0.00001 -0.00001 2.07591 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 -0.00001 -0.00001 2.10179 A77 2.11901 0.00000 0.00000 0.00001 0.00001 2.11902 A78 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-3.14156 D12 -3.08046 0.00000 0.00000 0.00021 0.00021 -3.08025 D13 0.06780 0.00000 0.00001 0.00020 0.00020 0.06800 D14 -1.58915 0.00000 0.00000 0.00012 0.00012 -1.58903 D15 2.55223 0.00000 0.00000 0.00017 0.00018 2.55240 D16 0.50800 0.00000 0.00000 0.00017 0.00017 0.50817 D17 1.47796 0.00000 0.00000 -0.00009 -0.00010 1.47786 D18 -0.66385 0.00000 0.00000 -0.00004 -0.00004 -0.66389 D19 -2.70808 0.00000 0.00000 -0.00004 -0.00004 -2.70812 D20 -0.00267 0.00000 0.00000 -0.00002 -0.00002 -0.00269 D21 3.13201 0.00000 0.00001 -0.00002 -0.00001 3.13200 D22 -0.00112 0.00000 0.00000 0.00003 0.00003 -0.00109 D23 -3.13568 0.00000 -0.00001 0.00003 0.00002 -3.13566 D24 0.00460 0.00000 0.00001 -0.00003 -0.00002 0.00457 D25 3.13922 0.00000 0.00000 -0.00001 -0.00001 3.13920 D26 -0.00829 0.00000 0.00000 0.00003 0.00003 -0.00826 D27 -3.13613 0.00000 0.00000 -0.00002 -0.00003 -3.13616 D28 0.01499 0.00000 0.00000 -0.00001 -0.00002 0.01497 D29 -3.13674 0.00000 0.00000 -0.00003 -0.00003 -3.13677 D30 0.94592 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0.00018 -0.03001 D49 -3.13904 0.00000 0.00000 0.00014 0.00013 -3.13891 D50 2.04237 0.00000 0.00000 0.00019 0.00019 2.04256 D51 -1.06649 0.00000 0.00000 0.00015 0.00014 -1.06634 D52 -2.13190 0.00000 0.00000 0.00019 0.00020 -2.13171 D53 1.04243 0.00000 0.00000 0.00015 0.00015 1.04258 D54 1.00573 0.00000 0.00000 0.00004 0.00004 1.00577 D55 3.10259 0.00000 0.00000 0.00004 0.00004 3.10262 D56 -1.08942 0.00000 0.00000 0.00007 0.00006 -1.08936 D57 -1.13280 0.00000 0.00000 0.00004 0.00003 -1.13277 D58 0.96406 0.00000 -0.00001 0.00003 0.00003 0.96409 D59 3.05524 0.00000 -0.00001 0.00006 0.00006 3.05529 D60 3.08365 0.00000 0.00000 0.00001 0.00001 3.08365 D61 -1.10268 0.00000 0.00000 0.00001 0.00001 -1.10268 D62 0.98849 0.00000 0.00000 0.00004 0.00003 0.98853 D63 2.36882 0.00000 0.00001 0.00001 0.00002 2.36884 D64 -0.78778 0.00000 0.00001 0.00007 0.00008 -0.78769 D65 -1.76584 0.00000 0.00001 0.00004 0.00005 -1.76579 D66 1.36075 0.00000 0.00001 0.00010 0.00011 1.36087 D67 0.30881 0.00000 0.00001 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0.00726 D86 3.13909 0.00000 0.00001 0.00001 0.00001 3.13910 D87 -3.11558 0.00000 -0.00001 0.00000 0.00000 -3.11558 D88 0.01624 0.00000 0.00000 0.00003 0.00002 0.01626 D89 3.13853 0.00000 0.00000 0.00004 0.00004 3.13857 D90 0.00081 0.00000 0.00000 -0.00001 -0.00002 0.00080 D91 0.00669 0.00000 -0.00001 0.00002 0.00001 0.00670 D92 -3.13103 0.00000 -0.00001 -0.00003 -0.00004 -3.13107 D93 3.14106 0.00000 0.00000 -0.00003 -0.00003 3.14103 D94 0.00237 0.00000 0.00001 0.00002 0.00003 0.00239 D95 -0.00442 0.00000 0.00000 0.00002 0.00002 -0.00439 D96 3.14008 0.00000 0.00001 0.00008 0.00008 3.14016 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13550 0.00000 0.00000 0.00006 0.00006 -3.13544 D99 3.13865 0.00000 0.00000 -0.00006 -0.00006 3.13859 D100 0.00318 0.00000 0.00000 0.00001 0.00000 0.00318 D101 -3.10910 0.00000 0.00000 -0.00005 -0.00005 -3.10914 D102 0.02649 0.00000 0.00000 -0.00005 -0.00005 0.02645 D103 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13710 D105 -0.02297 0.00000 -0.00001 -0.00002 -0.00003 -0.02300 D106 3.10791 0.00000 0.00000 0.00004 0.00004 3.10795 D107 -3.13279 0.00000 -0.00001 -0.00007 -0.00007 -3.13287 D108 -0.00192 0.00000 0.00000 0.00000 -0.00001 -0.00192 D109 3.13955 0.00000 0.00000 -0.00002 -0.00001 3.13954 D110 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D111 0.00400 0.00000 0.00001 -0.00002 -0.00001 0.00399 D112 -3.13567 0.00000 0.00000 0.00001 0.00001 -3.13566 D113 -3.14063 0.00000 -0.00001 0.00002 0.00001 -3.14062 D114 0.00017 0.00000 0.00000 0.00002 0.00001 0.00019 D115 -0.00096 0.00000 0.00000 -0.00001 -0.00001 -0.00098 D116 3.13984 0.00000 0.00000 -0.00001 -0.00001 3.13983 D117 0.00060 0.00000 0.00000 0.00000 0.00001 0.00060 D118 3.14119 0.00000 0.00000 0.00001 0.00001 3.14121 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 D121 3.13193 0.00000 0.00000 0.00007 0.00007 3.13200 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00087 D123 -0.00869 0.00000 0.00000 0.00006 0.00006 -0.00863 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000623 0.000006 NO RMS Displacement 0.000120 0.000004 NO Predicted change in Energy=-1.740879D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992484 7.926151 6.674412 2 9 0 -2.012663 10.810467 2.836276 3 9 0 2.405604 9.477788 -0.005488 4 8 0 1.073163 8.394360 4.464451 5 7 0 1.118287 11.165228 5.087201 6 7 0 2.145374 10.901958 5.926463 7 7 0 2.710289 12.537492 4.470254 8 7 0 -0.510312 7.358282 6.485304 9 7 0 3.788404 4.284670 11.982091 10 6 0 3.071086 11.749393 5.517561 11 6 0 1.475631 12.135521 4.227629 12 6 0 -0.105513 10.395105 5.143118 13 6 0 -0.065155 9.168725 4.190237 14 6 0 -1.364590 8.317164 4.369784 15 6 0 -1.370790 7.101469 3.431771 16 6 0 -1.497935 7.857709 5.798215 17 6 0 -2.208717 7.235977 8.038934 18 6 0 -0.890131 7.008170 7.764551 19 6 0 2.997696 4.747356 11.270999 20 6 0 0.110563 6.431364 8.681478 21 6 0 -0.107779 6.401637 10.064133 22 6 0 0.833162 5.847300 10.916906 23 6 0 2.017985 5.319449 10.391253 24 6 0 2.251967 5.351944 9.012346 25 6 0 1.301700 5.905093 8.168294 26 6 0 0.059016 9.653636 2.748425 27 6 0 1.184376 9.329404 1.992938 28 6 0 1.307905 9.805290 0.697736 29 6 0 0.345652 10.605340 0.104190 30 6 0 -0.782724 10.935165 0.846620 31 6 0 -0.904492 10.458354 2.140440 32 1 0 4.038797 11.805359 5.995503 33 1 0 0.813812 12.513008 3.461483 34 1 0 0.913079 7.954404 5.318319 35 1 0 -2.220300 8.953404 4.133306 36 1 0 -2.757045 7.022241 8.944202 37 1 0 -1.010998 6.829513 10.485062 38 1 0 0.658747 5.829662 11.986523 39 1 0 3.171150 4.943552 8.608192 40 1 0 1.476912 5.926849 7.099205 41 1 0 1.959403 8.711087 2.425301 42 1 0 0.477292 10.960326 -0.910653 43 1 0 -1.567494 11.557841 0.434070 44 1 0 -0.945261 11.045607 4.896503 45 1 0 -0.213952 10.059671 6.174935 46 1 0 -0.489629 6.482484 3.612892 47 1 0 -2.265660 6.497504 3.598519 48 1 0 -1.362793 7.423534 2.388077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.900063 0.000000 3 F 8.727428 5.419662 0.000000 4 O 4.651090 4.243919 4.788483 0.000000 5 N 5.468939 3.872386 5.517257 2.840345 0.000000 6 N 5.984350 5.181400 6.106065 3.094376 1.352250 7 N 7.657963 5.287605 5.430183 4.454858 2.190480 8 N 2.553315 5.243095 7.424639 2.768520 4.370339 9 N 9.349454 12.644538 13.137073 8.987602 10.100054 10 C 7.261017 5.823691 6.008921 4.044376 2.083238 11 C 6.608298 3.982440 5.084061 3.770192 1.344630 12 C 4.095754 3.021798 5.801321 2.419266 1.447032 13 C 4.035390 2.884668 4.878963 1.403782 2.488193 14 C 2.848551 2.998033 5.891046 2.440812 3.845885 15 C 3.718159 3.810942 5.632300 2.951424 5.044808 16 C 1.733806 4.213883 7.179502 2.945754 4.276662 17 C 1.718299 6.315304 9.540986 4.988940 5.934703 18 C 2.539878 6.324985 8.793998 4.082488 5.336953 19 C 8.192412 11.532977 12.242823 7.958238 9.108271 20 C 3.986428 7.605986 9.487429 4.750081 6.028582 21 C 4.704878 8.678034 10.824836 6.059868 6.997491 22 C 6.079140 9.900925 11.616872 6.941130 7.896018 23 C 6.761257 10.172270 11.204207 6.743497 7.944529 24 C 6.292595 9.280430 9.918041 5.597252 7.105368 25 C 4.975578 7.967315 8.988519 4.468460 6.098835 26 C 5.263956 2.374411 3.622353 2.357756 2.979403 27 C 6.428956 3.622958 2.346726 2.644816 3.598484 28 C 7.599024 4.075525 1.344145 4.029140 4.599217 29 C 7.841494 3.614971 2.350916 4.942629 5.073544 30 C 6.921009 2.342441 3.607696 4.794654 4.652881 31 C 5.597202 1.355069 4.064881 3.684050 3.643448 32 H 8.059037 6.898600 6.640542 4.772213 3.124765 33 H 6.771268 3.358346 4.875064 4.246937 2.133584 34 H 4.134394 4.783054 5.735090 0.973796 3.225665 35 H 2.847584 2.274661 6.229253 3.356946 4.116825 36 H 2.454472 7.225754 10.619775 6.051560 6.859956 37 H 4.432827 8.680740 11.346284 6.560505 7.243561 38 H 6.778295 10.755086 12.655777 7.958077 8.733847 39 H 7.115180 9.726645 9.764264 5.786209 7.437800 40 H 4.914587 7.362026 7.996769 3.632293 5.622934 41 H 6.572081 4.511496 2.587598 2.245856 3.716988 42 H 8.875741 4.501312 2.595309 5.985899 6.035488 43 H 7.359459 2.554865 4.506145 5.764083 5.386947 44 H 4.133169 2.332203 6.141325 3.360032 2.075791 45 H 3.538592 3.865967 6.737826 2.712136 2.044573 46 H 4.209674 4.653407 5.517871 2.612038 5.165953 47 H 3.468490 4.387103 6.609968 3.936450 5.954403 48 H 4.613153 3.477719 4.914259 3.344804 5.238445 6 7 8 9 10 6 N 0.000000 7 N 2.261559 0.000000 8 N 4.463475 6.423155 0.000000 9 N 9.119138 11.211561 7.625006 0.000000 10 C 1.319958 1.359459 5.748460 9.900847 0.000000 11 C 2.203695 1.320919 5.644740 11.274594 2.087701 12 C 2.436600 3.601570 3.344791 9.963512 3.473483 13 C 3.302275 4.373796 2.956891 9.970803 4.272897 14 C 4.628634 5.867359 2.474808 10.038007 5.724754 15 C 5.747226 6.876336 3.182835 10.375915 6.758992 16 C 4.749484 6.432184 1.302658 8.885511 6.008321 17 C 6.071249 8.064624 2.305061 7.760423 7.389490 18 C 5.268248 7.374877 1.379606 6.862491 6.574146 19 C 8.195708 10.344997 6.482741 1.159719 9.062888 20 C 5.631764 7.859884 2.463299 5.387843 6.859774 21 C 6.515358 8.768221 3.726287 4.831185 7.705516 22 C 7.223294 9.478481 4.871045 3.508545 8.306378 23 C 7.149474 9.361499 5.079917 2.595365 8.136711 24 C 6.351117 8.513094 4.247531 3.509857 7.335655 25 C 5.541321 7.723234 2.868379 4.832651 6.656797 26 C 4.001390 4.279085 4.422335 11.313475 4.597051 27 C 4.343854 4.330974 5.190245 11.489712 4.673221 28 C 5.407738 4.864515 6.541385 12.804952 5.488084 29 C 6.101299 5.327967 7.210734 13.888411 6.167774 30 C 5.863418 5.281980 6.683043 13.752200 6.110034 31 C 4.881848 4.776765 5.351979 12.529795 5.373728 32 H 2.099035 2.151125 6.380501 9.615753 1.080752 33 H 3.231822 2.148218 6.121112 12.212883 3.147357 34 H 3.252148 4.995385 1.934751 8.132668 4.370198 35 H 5.106015 6.104910 3.316680 10.931836 6.142677 36 H 6.942094 8.962474 3.347672 7.717899 8.249542 37 H 6.879557 9.088835 4.065506 5.634854 8.095967 38 H 8.041304 10.280959 5.828103 3.490239 9.094507 39 H 6.614112 8.660419 4.887815 3.492610 7.475391 40 H 5.154985 7.220333 2.524863 5.646443 6.240593 41 H 4.134325 4.403072 4.940972 10.689745 4.475401 42 H 7.037902 6.035551 8.285546 14.891296 6.976556 43 H 6.661979 5.962375 7.441194 14.660882 6.884403 44 H 3.260902 3.971203 4.038544 10.877657 4.124570 45 H 2.517460 4.194844 2.735263 9.115512 3.752169 46 H 5.641595 6.902004 3.003031 9.652743 6.636775 47 H 6.654003 7.874099 3.486504 10.575093 7.729548 48 H 6.076747 6.861343 4.185481 11.332802 6.940174 11 12 13 14 15 11 C 0.000000 12 C 2.523328 0.000000 13 C 3.343247 1.553583 0.000000 14 C 4.760978 2.549737 1.563945 0.000000 15 C 5.837566 3.921437 2.559980 1.535520 0.000000 16 C 5.441370 2.967553 2.521352 1.506418 2.487593 17 C 7.218449 4.773816 4.810701 3.917165 4.684674 18 C 6.663060 4.354178 4.257265 3.669199 4.360358 19 C 10.320403 8.892576 8.891949 8.910659 9.277878 20 C 7.364617 5.317699 5.262630 4.931838 5.495714 21 C 8.333630 6.337522 6.493169 6.137950 6.787723 22 C 9.203310 7.409472 7.555588 7.334517 7.903011 23 C 9.205609 7.603581 7.590059 7.529024 7.943159 24 C 8.337454 6.779537 6.571880 6.589795 6.879537 25 C 7.374098 5.593938 5.323958 5.230284 5.568498 26 C 3.217856 2.512250 1.526230 2.538034 3.004141 27 C 3.599023 3.566955 2.532838 3.629222 3.682771 28 C 4.232996 4.701814 3.806320 4.779193 4.686257 29 C 4.541041 5.063451 4.350679 5.133806 5.127970 30 C 4.239368 4.382941 3.849024 4.427774 4.661121 31 C 3.582490 3.107804 2.563064 3.125118 3.626796 32 H 3.131167 4.459896 5.201274 6.633781 7.613339 33 H 1.080500 2.856321 3.533822 4.814100 5.835934 34 H 4.357501 2.650519 1.924601 2.493811 3.082632 35 H 4.877978 2.751463 2.166622 1.092228 2.154873 36 H 8.142926 5.731935 5.869740 4.953893 5.684617 37 H 8.572777 6.486117 6.781692 6.303551 7.067695 38 H 10.031530 8.261935 8.512077 8.264156 8.883710 39 H 8.590025 7.243113 6.916942 7.065289 7.216728 40 H 6.840582 5.127930 4.620588 4.608415 4.789490 41 H 3.899894 3.806090 2.724567 3.871062 3.833280 42 H 5.364672 6.107968 5.433522 6.185616 6.096132 43 H 4.897491 5.066012 4.698264 5.102254 5.374398 44 H 2.737887 1.090481 2.189996 2.810279 4.228798 45 H 3.309961 1.090377 2.180586 2.760230 4.196925 46 H 6.016392 4.218736 2.780178 2.168984 1.091967 47 H 6.795607 4.716282 3.511092 2.172082 1.092415 48 H 5.800295 4.242787 2.824418 2.173877 1.092285 16 17 18 19 20 16 C 0.000000 17 C 2.431581 0.000000 18 C 2.226571 1.365962 0.000000 19 C 7.735396 6.614092 5.702776 0.000000 20 C 3.596516 2.537583 1.474737 4.228125 0.000000 21 C 4.717068 3.035045 2.503604 3.719831 1.400104 22 C 5.973001 4.411822 3.775539 2.453664 2.420830 23 C 6.316680 5.203027 4.267139 1.435645 2.792480 24 C 5.538164 4.939111 3.764686 2.454211 2.420792 25 C 4.155470 3.756463 2.486747 3.720690 1.399688 26 C 3.866609 6.243170 5.749860 10.263610 6.751801 27 C 4.882705 7.242209 6.557684 10.505508 7.368058 28 C 6.138461 8.535877 7.911708 11.841959 8.749694 29 C 6.585606 8.990972 8.552656 12.885920 9.541866 30 C 5.873717 8.212602 7.955538 12.698355 9.081144 31 C 4.527124 6.846675 6.598076 11.454680 7.748043 32 H 6.802813 8.005392 7.101892 8.873001 7.178113 33 H 5.698799 7.611558 7.191875 11.227789 8.045453 34 H 2.460211 4.202797 3.182919 7.075675 3.778164 35 H 2.119972 4.266570 4.328883 9.791066 5.699077 36 H 3.490071 1.079748 2.208426 6.611061 2.939615 37 H 4.822948 2.753776 2.729048 4.585052 2.160864 38 H 6.859986 5.077749 4.648973 2.674704 3.403803 39 H 6.179695 5.875563 4.633399 2.675653 3.403843 40 H 3.777633 4.022533 2.686044 4.594328 2.150589 41 H 4.904894 7.145772 6.287079 9.748620 6.910506 42 H 7.650926 10.058854 9.630605 13.904894 10.613904 43 H 6.516891 8.770612 8.654148 13.589065 9.854764 44 H 3.358754 5.097497 4.952740 9.790254 6.060696 45 H 2.576659 3.927701 3.506530 8.031515 4.421841 46 H 2.771923 4.807584 4.203929 8.591781 5.104254 47 H 2.697818 4.501763 4.416863 9.467464 5.611353 48 H 3.440321 5.716900 5.413170 10.250956 6.539272 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407698 1.399552 0.000000 24 C 2.788640 2.426054 1.398995 0.000000 25 C 2.413999 2.788859 2.407818 1.386148 0.000000 26 C 8.007677 9.044975 9.001975 7.908874 6.706028 27 C 8.682492 9.585698 9.343786 8.138306 7.062201 28 C 10.065704 10.969162 10.704731 9.479256 8.427385 29 C 10.820221 11.823343 11.685932 10.516057 9.382757 30 C 10.294220 11.397724 11.422795 10.347018 9.124327 31 C 8.937372 10.065169 10.150130 9.124788 7.869848 32 H 7.933980 8.366287 8.091559 7.344431 6.857540 33 H 9.043958 10.000769 10.060768 9.173943 8.127524 34 H 5.096664 5.982512 5.822238 4.712882 3.531721 35 H 6.793303 8.061559 8.386333 7.535033 6.162614 36 H 2.942449 4.261646 5.272036 5.280600 4.280592 37 H 1.084465 2.133578 3.385828 3.872860 3.401549 38 H 2.147162 1.083888 2.157019 3.407682 3.872719 39 H 3.872616 3.407802 2.156478 1.083984 2.147770 40 H 3.395212 3.872413 3.391058 2.142740 1.083570 41 H 8.243698 9.032002 8.658120 7.399906 6.425585 42 H 11.898314 12.890338 12.725027 11.535568 10.424121 43 H 11.020676 12.176340 12.284896 11.255588 10.000202 44 H 6.998016 8.150486 8.471245 7.718823 6.494485 45 H 5.340257 6.428593 6.725220 6.024480 4.850897 46 H 6.463037 7.449956 7.320311 6.160241 4.928887 47 H 6.816876 7.973973 8.116567 7.143583 5.827508 48 H 7.844817 8.946935 8.939108 7.825530 6.543401 26 27 28 29 30 26 C 0.000000 27 C 1.393672 0.000000 28 C 2.405837 1.385380 0.000000 29 C 2.824868 2.428753 1.385029 0.000000 30 C 2.442889 2.786036 2.381073 1.390402 0.000000 31 C 1.394836 2.379003 2.720770 2.393904 1.384249 32 H 5.568849 5.504416 6.286842 7.055986 7.107411 33 H 3.042068 3.525519 3.900534 3.889703 3.446161 34 H 3.197056 3.608654 4.993141 5.876783 5.635315 35 H 2.757445 4.039105 4.997707 5.054382 4.098329 36 H 7.296718 8.317324 9.605904 10.030510 9.207592 37 H 8.305188 9.120597 10.489247 11.129235 10.478933 38 H 10.016232 10.601709 11.985982 12.809956 12.338616 39 H 8.136777 8.181965 9.470137 10.599874 10.572348 40 H 5.901581 6.143038 7.486634 8.491070 8.323701 41 H 2.145758 1.081628 2.146209 3.402931 3.867559 42 H 3.907844 3.404514 2.147309 1.083167 2.162471 43 H 3.409952 3.868952 3.377702 2.162454 1.083415 44 H 2.749617 3.988909 4.923900 4.982625 4.054648 45 H 3.461264 4.469643 5.690384 6.120854 5.429635 46 H 3.332344 3.678518 4.771824 5.477830 5.250193 47 H 4.010978 4.743447 5.668012 5.991961 5.428156 48 H 2.669222 3.205705 3.957606 4.273034 3.878675 31 32 33 34 35 31 C 0.000000 32 H 6.411867 0.000000 33 H 2.986524 4.162037 0.000000 34 H 4.435341 5.005851 4.923268 0.000000 35 H 2.822719 7.125848 4.725248 3.495758 0.000000 36 H 7.844107 8.817965 8.541648 5.242687 5.211737 37 H 9.100140 8.391401 9.217522 5.626960 6.805742 38 H 10.991536 9.111861 10.833627 7.003153 8.928589 39 H 9.426331 7.393466 9.452107 4.998737 8.072871 40 H 7.127060 6.506788 7.553160 2.756890 5.623697 41 H 3.366895 5.161855 4.103737 3.168109 4.521716 42 H 3.386808 7.816226 4.651842 6.930049 6.061869 43 H 2.135448 7.900715 3.968399 6.556973 4.570951 44 H 2.818229 5.160025 2.703126 3.631377 2.566224 45 H 4.112535 4.600597 3.799735 2.536955 3.068796 46 H 4.260020 7.383527 6.171637 2.653793 3.061290 47 H 4.434761 8.582833 6.759306 3.896749 2.513861 48 H 3.079205 7.835246 5.638489 3.748031 2.474195 36 37 38 39 40 36 H 0.000000 37 H 2.336680 0.000000 38 H 4.727113 2.458076 0.000000 39 H 6.291053 4.956798 4.302381 0.000000 40 H 4.746608 4.297502 4.956281 2.472722 0.000000 41 H 8.221506 8.793369 10.070317 7.341035 5.461700 42 H 11.094486 12.212327 13.881419 11.578724 9.512779 43 H 9.716431 11.121565 13.085387 11.533422 9.241240 44 H 5.987813 7.000840 8.946916 8.243576 6.076225 45 H 4.833440 5.444851 7.240797 6.599571 4.559991 46 H 5.818537 6.900649 8.477183 6.381429 4.041088 47 H 5.393805 7.007772 8.908242 7.554501 5.156287 48 H 6.714741 8.126363 9.937667 8.086828 5.700765 41 42 43 44 45 41 H 0.000000 42 H 4.287693 0.000000 43 H 4.950556 2.519217 0.000000 44 H 4.471453 5.979464 4.534629 0.000000 45 H 4.538932 7.175971 6.085566 1.772363 0.000000 46 H 3.517783 6.438048 6.084895 4.762073 4.408665 47 H 4.911980 6.911816 6.009008 4.910545 4.851439 48 H 3.563168 5.174595 4.577395 4.425601 4.754929 46 47 48 46 H 0.000000 47 H 1.776152 0.000000 48 H 1.774306 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321090 0.0729829 0.0655312 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5366503489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4941959230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000010 -0.000030 0.000044 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 3001 2530. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3040 2470. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458647 A.U. after 5 cycles NFock= 5 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 0.000002625 -0.000002436 0.000002744 2 9 -0.000000285 0.000003213 0.000003033 3 9 -0.000003886 -0.000000621 0.000001441 4 8 -0.000006089 -0.000002116 0.000010597 5 7 0.000000863 -0.000010351 0.000002146 6 7 -0.000016976 -0.000001838 -0.000009275 7 7 0.000012582 0.000009788 0.000004198 8 7 0.000007637 -0.000005712 0.000000798 9 7 0.000004190 -0.000005010 0.000000116 10 6 0.000005868 0.000003750 -0.000006892 11 6 0.000010227 -0.000008529 0.000008718 12 6 -0.000003239 0.000005240 0.000003204 13 6 0.000010402 -0.000003645 -0.000006852 14 6 -0.000005651 -0.000005811 -0.000001317 15 6 0.000002776 0.000011217 0.000003747 16 6 -0.000005185 0.000007931 -0.000000888 17 6 -0.000006474 0.000002966 0.000003762 18 6 0.000003036 0.000000270 -0.000007850 19 6 -0.000012922 0.000004611 -0.000004541 20 6 0.000001230 -0.000001934 -0.000001192 21 6 -0.000001197 0.000003517 -0.000001902 22 6 0.000004739 -0.000004231 0.000000107 23 6 0.000007435 -0.000007670 -0.000002196 24 6 0.000001365 -0.000006448 0.000007536 25 6 -0.000007799 0.000000144 -0.000004317 26 6 -0.000008891 0.000002602 0.000007784 27 6 0.000003114 0.000001270 -0.000003878 28 6 0.000000988 0.000004929 -0.000005812 29 6 -0.000002560 0.000001382 0.000002822 30 6 0.000003482 0.000000470 -0.000000591 31 6 0.000001024 -0.000005791 -0.000003450 32 1 0.000001079 -0.000000792 -0.000002491 33 1 0.000000234 -0.000000756 0.000000037 34 1 0.000002118 0.000001948 -0.000005632 35 1 -0.000004377 -0.000001892 0.000000248 36 1 -0.000001177 0.000001825 0.000000518 37 1 0.000001934 -0.000001032 -0.000000459 38 1 0.000000284 -0.000000241 -0.000001249 39 1 -0.000001050 0.000000561 -0.000002229 40 1 -0.000000723 0.000002126 -0.000000723 41 1 0.000001445 -0.000001468 -0.000001033 42 1 -0.000002100 0.000000618 0.000003419 43 1 0.000001167 0.000001036 0.000000664 44 1 -0.000000118 -0.000000441 0.000003464 45 1 0.000004169 0.000001488 -0.000001809 46 1 -0.000000366 -0.000001165 -0.000000059 47 1 -0.000002611 0.000003702 0.000002942 48 1 -0.000002335 0.000003328 0.000002594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016976 RMS 0.000004716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014712 RMS 0.000003060 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= 6.99D-09 DEPred=-1.74D-10 R=-4.01D+01 Trust test=-4.01D+01 RLast= 7.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00214 0.00373 0.00457 0.00818 Eigenvalues --- 0.00855 0.00930 0.01144 0.01318 0.01517 Eigenvalues --- 0.01623 0.01811 0.01872 0.01904 0.01975 Eigenvalues --- 0.02048 0.02127 0.02147 0.02151 0.02184 Eigenvalues --- 0.02204 0.02219 0.02237 0.02271 0.02326 Eigenvalues --- 0.02440 0.02461 0.02575 0.02769 0.02832 Eigenvalues --- 0.03110 0.03158 0.03462 0.03736 0.04441 Eigenvalues --- 0.04673 0.04707 0.05173 0.05305 0.05459 Eigenvalues --- 0.05593 0.05703 0.05955 0.06286 0.06856 Eigenvalues --- 0.07923 0.08305 0.08969 0.09302 0.11866 Eigenvalues --- 0.12231 0.12834 0.13277 0.13776 0.14390 Eigenvalues --- 0.14988 0.15489 0.15574 0.15720 0.15844 Eigenvalues --- 0.15909 0.15961 0.16052 0.16173 0.16389 Eigenvalues --- 0.17347 0.18080 0.19307 0.19893 0.20790 Eigenvalues --- 0.21454 0.21615 0.22080 0.22216 0.22517 Eigenvalues --- 0.23053 0.23341 0.23457 0.23781 0.24388 Eigenvalues --- 0.24959 0.25339 0.26296 0.26786 0.27791 Eigenvalues --- 0.28594 0.29036 0.30046 0.30631 0.31718 Eigenvalues --- 0.32233 0.32357 0.33347 0.34319 0.34509 Eigenvalues --- 0.34610 0.34695 0.34918 0.35378 0.35485 Eigenvalues --- 0.35503 0.35585 0.35609 0.35661 0.35717 Eigenvalues --- 0.35953 0.36130 0.36348 0.36600 0.37126 Eigenvalues --- 0.37520 0.38159 0.40407 0.41046 0.41146 Eigenvalues --- 0.42736 0.43067 0.43573 0.44573 0.45464 Eigenvalues --- 0.46475 0.46721 0.47123 0.47581 0.47992 Eigenvalues --- 0.48678 0.49366 0.50284 0.50409 0.51149 Eigenvalues --- 0.51738 0.52708 0.54816 0.55586 0.59986 Eigenvalues --- 0.61269 0.67300 1.27621 Eigenvalue 1 is 3.16D-07 Eigenvector: D73 D75 D74 D76 D15 1 0.42197 0.38306 0.37029 0.33138 0.20540 D16 D14 D18 D19 D17 1 0.19555 0.19012 0.15683 0.14698 0.14155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 121 120 119 118 117 RFO step: Lambda=-4.32881250D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01278 0.72208 0.08668 0.06546 0.11300 Iteration 1 RMS(Cart)= 0.00011818 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 3.27642 0.00000 -0.00001 0.00000 -0.00001 3.27641 R2 3.24711 -0.00001 -0.00002 0.00000 -0.00002 3.24710 R3 2.56071 0.00000 0.00001 0.00000 0.00000 2.56071 R4 2.54007 0.00000 -0.00001 0.00000 -0.00001 2.54006 R5 2.65276 0.00000 -0.00001 0.00000 -0.00001 2.65275 R6 1.84021 -0.00001 -0.00001 0.00000 -0.00001 1.84019 R7 2.55538 -0.00001 -0.00003 0.00000 -0.00003 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49436 0.00001 0.00002 0.00000 0.00002 2.49438 R11 2.56901 -0.00001 -0.00001 0.00000 -0.00001 2.56899 R12 2.49618 0.00001 0.00002 0.00000 0.00002 2.49619 R13 2.46167 0.00000 0.00001 0.00000 0.00001 2.46168 R14 2.60708 0.00000 -0.00001 0.00000 -0.00001 2.60707 R15 2.19155 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00001 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00001 0.00000 0.00001 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 -0.00001 0.00000 -0.00001 2.06051 R21 2.95543 0.00000 0.00002 0.00000 0.00002 2.95545 R22 2.88416 0.00000 -0.00001 0.00000 -0.00001 2.88414 R23 2.90171 -0.00001 -0.00004 0.00000 -0.00004 2.90167 R24 2.84672 0.00000 -0.00002 0.00000 -0.00002 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58129 0.00001 0.00001 0.00000 0.00001 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71298 -0.00001 -0.00002 0.00000 -0.00002 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64503 0.00000 -0.00001 0.00000 -0.00001 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64372 0.00000 -0.00001 0.00000 -0.00001 2.64371 R40 2.61944 0.00001 0.00002 0.00000 0.00002 2.61946 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 2.63366 0.00001 0.00002 0.00000 0.00002 2.63368 R44 2.63586 0.00000 -0.00001 0.00000 -0.00001 2.63585 R45 2.61799 0.00000 0.00001 0.00000 0.00000 2.61799 R46 2.04398 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61733 0.00000 -0.00001 0.00000 -0.00001 2.61732 R48 2.62748 -0.00001 -0.00001 0.00000 -0.00001 2.62746 R49 2.04689 0.00000 -0.00001 0.00000 -0.00001 2.04688 R50 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00001 0.00000 0.00001 1.56308 A2 1.86210 0.00000 0.00002 0.00000 0.00003 1.86212 A3 1.91282 -0.00001 -0.00002 0.00000 -0.00001 1.91280 A4 2.11153 0.00000 -0.00003 0.00000 -0.00003 2.11150 A5 2.25687 0.00001 0.00006 0.00000 0.00006 2.25693 A6 1.78792 0.00001 0.00001 0.00000 0.00001 1.78793 A7 1.78560 -0.00001 -0.00002 0.00000 -0.00002 1.78558 A8 1.95805 -0.00001 -0.00002 0.00000 -0.00002 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12259 0.00000 0.00001 0.00000 0.00001 2.12260 A11 2.15113 0.00000 -0.00001 0.00000 -0.00001 2.15112 A12 1.92898 0.00001 0.00002 0.00000 0.00002 1.92900 A13 2.14433 -0.00001 -0.00002 0.00000 -0.00002 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95460 0.00000 -0.00001 0.00000 -0.00001 1.95458 A16 1.90187 0.00000 0.00004 0.00000 0.00004 1.90191 A17 1.85918 0.00000 -0.00005 0.00000 -0.00005 1.85913 A18 1.93070 0.00000 0.00003 0.00000 0.00003 1.93073 A19 1.91787 0.00000 -0.00001 0.00000 -0.00001 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91421 0.00000 -0.00001 0.00000 -0.00001 1.91420 A22 1.92940 0.00000 -0.00001 0.00000 -0.00001 1.92939 A23 1.86902 0.00000 0.00003 0.00000 0.00003 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90787 0.00000 -0.00002 0.00000 -0.00002 1.90785 A26 1.92735 0.00000 0.00001 0.00000 0.00001 1.92737 A27 1.94369 0.00000 -0.00003 0.00000 -0.00003 1.94366 A28 1.92674 0.00000 0.00000 0.00000 0.00001 1.92675 A29 1.88485 0.00000 0.00005 0.00000 0.00005 1.88490 A30 1.91497 0.00000 0.00001 0.00000 0.00001 1.91498 A31 1.90261 0.00000 -0.00003 0.00000 -0.00003 1.90259 A32 1.88980 0.00000 -0.00001 0.00000 -0.00001 1.88979 A33 1.92219 0.00000 0.00003 0.00000 0.00003 1.92222 A34 1.92600 0.00000 -0.00003 0.00000 -0.00003 1.92597 A35 1.92861 0.00000 -0.00002 0.00000 -0.00002 1.92860 A36 1.89896 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89623 0.00000 0.00001 0.00000 0.00001 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00001 0.00000 0.00001 1.98463 A40 2.14535 0.00000 -0.00001 0.00000 -0.00001 2.14534 A41 2.15312 0.00000 0.00000 0.00000 0.00000 2.15313 A42 1.92600 0.00000 -0.00001 0.00000 -0.00001 1.92599 A43 2.11024 0.00000 -0.00001 0.00000 -0.00001 2.11024 A44 2.24672 0.00000 0.00002 0.00000 0.00002 2.24674 A45 1.99292 0.00000 0.00002 0.00000 0.00002 1.99293 A46 2.08171 0.00000 0.00001 0.00000 0.00001 2.08171 A47 2.20851 0.00000 -0.00002 0.00000 -0.00002 2.20849 A48 2.11355 0.00000 -0.00001 0.00000 -0.00001 2.11354 A49 2.09042 0.00000 0.00001 0.00000 0.00001 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09996 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07665 0.00000 0.00000 0.00000 0.00000 2.07665 A54 2.08820 0.00000 0.00001 0.00000 0.00001 2.08821 A55 2.09970 0.00000 -0.00001 0.00000 -0.00001 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09192 0.00000 -0.00003 0.00000 -0.00003 2.09190 A58 2.09337 0.00001 0.00003 0.00000 0.00003 2.09340 A59 2.09789 0.00000 -0.00001 0.00000 -0.00001 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09504 0.00000 0.00001 0.00000 0.00001 2.09505 A62 2.09975 0.00000 -0.00002 0.00000 -0.00002 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08495 0.00000 -0.00001 0.00000 -0.00001 2.08494 A65 2.09202 0.00000 0.00001 0.00000 0.00001 2.09203 A66 2.09888 0.00001 0.00002 0.00000 0.00002 2.09890 A67 2.13990 -0.00001 -0.00001 0.00000 -0.00001 2.13989 A68 2.04397 0.00000 -0.00001 0.00000 -0.00001 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08851 0.00000 0.00001 0.00000 0.00001 2.08852 A71 2.10156 0.00000 -0.00001 0.00000 -0.00001 2.10155 A72 2.06945 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07591 0.00000 0.00001 0.00000 0.00001 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00001 0.00000 0.00001 2.10179 A77 2.11902 0.00000 -0.00001 0.00000 -0.00001 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 -0.00001 0.00000 -0.00001 2.11864 A80 2.08307 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05149 0.00000 0.00000 0.00000 -0.00001 2.05148 A83 2.14762 0.00000 0.00000 0.00000 0.00001 2.14763 A84 3.14104 0.00000 0.00003 0.00000 0.00002 3.14107 A85 3.14241 0.00000 -0.00001 0.00000 -0.00001 3.14240 D1 0.00004 0.00000 0.00003 0.00000 0.00003 0.00007 D2 3.12800 0.00000 -0.00003 0.00000 -0.00002 3.12798 D3 0.00818 0.00000 -0.00002 0.00000 -0.00002 0.00816 D4 -3.11252 0.00000 -0.00002 0.00000 -0.00002 -3.11254 D5 1.25264 0.00000 0.00003 -0.00001 0.00002 1.25267 D6 -0.86169 0.00000 0.00004 -0.00001 0.00003 -0.86166 D7 -2.96208 0.00000 0.00001 -0.00001 0.00000 -2.96208 D8 0.00543 0.00000 0.00000 -0.00001 -0.00001 0.00542 D9 3.08569 0.00000 0.00017 -0.00001 0.00017 3.08586 D10 -0.00662 0.00000 -0.00001 0.00001 -0.00001 -0.00663 D11 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D12 -3.08025 0.00000 -0.00020 0.00000 -0.00020 -3.08045 D13 0.06800 0.00000 -0.00019 0.00000 -0.00020 0.06780 D14 -1.58903 0.00000 -0.00012 -0.00001 -0.00013 -1.58916 D15 2.55240 0.00000 -0.00017 -0.00001 -0.00018 2.55222 D16 0.50817 0.00000 -0.00017 -0.00001 -0.00018 0.50799 D17 1.47786 0.00000 0.00009 0.00000 0.00009 1.47795 D18 -0.66389 0.00000 0.00004 0.00000 0.00004 -0.66385 D19 -2.70812 0.00000 0.00004 0.00000 0.00004 -2.70808 D20 -0.00269 0.00000 0.00002 0.00001 0.00003 -0.00266 D21 3.13200 0.00000 0.00001 0.00000 0.00001 3.13202 D22 -0.00109 0.00000 -0.00003 -0.00001 -0.00003 -0.00113 D23 -3.13566 0.00000 -0.00002 0.00000 -0.00002 -3.13568 D24 0.00457 0.00000 0.00002 0.00000 0.00002 0.00460 D25 3.13920 0.00000 0.00001 0.00001 0.00002 3.13922 D26 -0.00826 0.00000 -0.00003 0.00000 -0.00003 -0.00829 D27 -3.13616 0.00000 0.00003 0.00000 0.00003 -3.13613 D28 0.01497 0.00000 0.00001 0.00000 0.00001 0.01499 D29 -3.13677 0.00000 0.00003 0.00000 0.00004 -3.13674 D30 0.94594 0.00000 -0.00002 0.00000 -0.00002 0.94592 D31 3.06869 0.00000 -0.00004 0.00000 -0.00004 3.06866 D32 -1.09831 0.00000 -0.00003 0.00000 -0.00003 -1.09834 D33 3.07124 0.00000 0.00004 0.00000 0.00004 3.07129 D34 -1.08919 0.00000 0.00003 0.00000 0.00003 -1.08917 D35 1.02699 0.00000 0.00003 0.00000 0.00003 1.02702 D36 -1.11667 0.00000 0.00005 0.00000 0.00005 -1.11662 D37 1.00608 0.00000 0.00004 0.00000 0.00004 1.00611 D38 3.12226 0.00000 0.00004 0.00000 0.00004 3.12230 D39 -1.03927 0.00000 -0.00002 0.00000 -0.00002 -1.03929 D40 1.09247 0.00000 -0.00002 0.00000 -0.00002 1.09245 D41 -3.12773 0.00000 0.00000 0.00000 0.00000 -3.12774 D42 3.13028 0.00000 0.00000 0.00000 0.00000 3.13028 D43 -1.02116 0.00000 -0.00001 0.00000 -0.00001 -1.02116 D44 1.04183 0.00000 0.00002 0.00000 0.00001 1.04184 D45 1.02586 0.00000 0.00002 0.00000 0.00002 1.02588 D46 -3.12558 0.00000 0.00001 0.00000 0.00001 -3.12557 D47 -1.06260 0.00000 0.00003 0.00000 0.00003 -1.06257 D48 -0.03001 0.00000 -0.00018 0.00000 -0.00018 -0.03019 D49 -3.13891 0.00000 -0.00013 0.00000 -0.00013 -3.13904 D50 2.04256 0.00000 -0.00019 0.00000 -0.00019 2.04237 D51 -1.06634 0.00000 -0.00014 0.00000 -0.00014 -1.06648 D52 -2.13171 0.00000 -0.00020 0.00000 -0.00020 -2.13190 D53 1.04258 0.00000 -0.00015 0.00000 -0.00015 1.04243 D54 1.00577 0.00000 -0.00004 0.00000 -0.00005 1.00572 D55 3.10262 0.00000 -0.00004 0.00000 -0.00004 3.10258 D56 -1.08936 0.00000 -0.00007 0.00000 -0.00007 -1.08943 D57 -1.13277 0.00000 -0.00004 -0.00001 -0.00004 -1.13281 D58 0.96409 0.00000 -0.00003 -0.00001 -0.00004 0.96405 D59 3.05529 0.00000 -0.00006 -0.00001 -0.00007 3.05522 D60 3.08365 0.00000 -0.00001 0.00000 -0.00002 3.08364 D61 -1.10268 0.00000 -0.00001 0.00000 -0.00001 -1.10269 D62 0.98853 0.00000 -0.00004 0.00000 -0.00004 0.98849 D63 2.36884 0.00000 -0.00002 0.00001 -0.00001 2.36883 D64 -0.78769 0.00000 -0.00008 0.00001 -0.00007 -0.78776 D65 -1.76579 0.00000 -0.00004 0.00001 -0.00003 -1.76582 D66 1.36087 0.00000 -0.00011 0.00001 -0.00010 1.36077 D67 0.30889 0.00000 -0.00008 0.00001 -0.00007 0.30882 D68 -2.84764 0.00000 -0.00014 0.00001 -0.00013 -2.84777 D69 -0.01465 0.00000 0.00001 0.00000 0.00001 -0.01463 D70 3.13797 0.00000 -0.00001 0.00000 -0.00001 3.13796 D71 3.10396 0.00000 0.00001 0.00000 0.00001 3.10397 D72 -0.02661 0.00000 -0.00001 0.00000 -0.00002 -0.02662 D73 2.83217 0.00000 0.00004 -0.00002 0.00002 2.83219 D74 -0.30752 0.00000 0.00006 -0.00002 0.00004 -0.30748 D75 -0.32095 0.00000 0.00006 -0.00002 0.00004 -0.32091 D76 2.82254 0.00000 0.00008 -0.00002 0.00006 2.82261 D77 3.13190 0.00000 -0.00001 0.00000 -0.00001 3.13189 D78 -0.02870 0.00000 0.00000 0.00000 0.00000 -0.02869 D79 -0.01158 0.00000 -0.00003 0.00000 -0.00003 -0.01162 D80 3.11101 0.00000 -0.00002 0.00000 -0.00002 3.11099 D81 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D82 -0.00009 0.00000 0.00006 0.00000 0.00006 -0.00003 D83 0.00793 0.00000 0.00003 0.00000 0.00003 0.00796 D84 -3.13982 0.00000 0.00009 0.00000 0.00009 -3.13974 D85 0.00726 0.00000 0.00001 0.00000 0.00001 0.00727 D86 3.13910 0.00000 -0.00001 0.00000 -0.00001 3.13909 D87 -3.11558 0.00000 0.00000 0.00000 0.00000 -3.11558 D88 0.01626 0.00000 -0.00002 0.00000 -0.00002 0.01624 D89 3.13857 0.00000 -0.00004 0.00000 -0.00004 3.13853 D90 0.00080 0.00000 0.00002 0.00000 0.00002 0.00081 D91 0.00670 0.00000 -0.00001 0.00000 -0.00002 0.00669 D92 -3.13107 0.00000 0.00004 0.00000 0.00004 -3.13103 D93 3.14103 0.00000 0.00003 0.00000 0.00003 3.14106 D94 0.00239 0.00000 -0.00003 0.00000 -0.00002 0.00237 D95 -0.00439 0.00000 -0.00002 0.00000 -0.00002 -0.00441 D96 3.14016 0.00000 -0.00008 0.00000 -0.00008 3.14008 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13544 0.00000 -0.00006 0.00000 -0.00006 -3.13550 D99 3.13859 0.00000 0.00006 0.00000 0.00006 3.13865 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10914 0.00000 0.00005 0.00000 0.00005 -3.10909 D102 0.02645 0.00000 0.00005 0.00000 0.00005 0.02650 D103 0.00152 0.00000 0.00000 0.00000 0.00000 0.00152 D104 3.13710 0.00000 0.00000 0.00000 0.00000 3.13711 D105 -0.02300 0.00000 0.00003 0.00000 0.00002 -0.02297 D106 3.10795 0.00000 -0.00004 0.00000 -0.00004 3.10791 D107 -3.13287 0.00000 0.00007 0.00000 0.00007 -3.13280 D108 -0.00192 0.00000 0.00001 0.00000 0.00001 -0.00192 D109 3.13954 0.00000 0.00001 0.00000 0.00001 3.13955 D110 -0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00013 D111 0.00399 0.00000 0.00001 0.00000 0.00001 0.00401 D112 -3.13566 0.00000 -0.00001 0.00000 -0.00001 -3.13567 D113 -3.14062 0.00000 -0.00001 0.00000 -0.00001 -3.14063 D114 0.00019 0.00000 -0.00001 0.00000 -0.00002 0.00017 D115 -0.00098 0.00000 0.00001 0.00000 0.00001 -0.00096 D116 3.13983 0.00000 0.00001 0.00000 0.00001 3.13984 D117 0.00060 0.00000 -0.00001 0.00000 -0.00001 0.00060 D118 3.14121 0.00000 -0.00001 0.00000 -0.00001 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D121 3.13200 0.00000 -0.00007 0.00000 -0.00007 3.13193 D122 0.00087 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00863 0.00000 -0.00006 0.00000 -0.00006 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000648 0.000006 NO RMS Displacement 0.000118 0.000004 NO Predicted change in Energy=-6.933011D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992429 7.926247 6.674470 2 9 0 -2.012822 10.810200 2.836194 3 9 0 2.405689 9.478131 -0.005472 4 8 0 1.073154 8.394339 4.464418 5 7 0 1.118378 11.165188 5.087073 6 7 0 2.145371 10.901969 5.926437 7 7 0 2.710400 12.537548 4.470315 8 7 0 -0.510286 7.358246 6.485298 9 7 0 3.788304 4.284600 11.982185 10 6 0 3.071110 11.749440 5.517639 11 6 0 1.475786 12.135501 4.227552 12 6 0 -0.105460 10.395125 5.143034 13 6 0 -0.065151 9.168708 4.190191 14 6 0 -1.364598 8.317163 4.369806 15 6 0 -1.370802 7.101470 3.431829 16 6 0 -1.497906 7.857745 5.798244 17 6 0 -2.208675 7.236052 8.038978 18 6 0 -0.890103 7.008168 7.764550 19 6 0 2.997605 4.747273 11.271070 20 6 0 0.110570 6.431330 8.681479 21 6 0 -0.107781 6.401620 10.064132 22 6 0 0.833129 5.847246 10.916913 23 6 0 2.017941 5.319347 10.391281 24 6 0 2.251946 5.351854 9.012383 25 6 0 1.301701 5.905040 8.168314 26 6 0 0.058987 9.653600 2.748378 27 6 0 1.184426 9.329546 1.992914 28 6 0 1.307927 9.805475 0.697722 29 6 0 0.345570 10.605383 0.104161 30 6 0 -0.782869 10.935030 0.846558 31 6 0 -0.904611 10.458187 2.140367 32 1 0 4.038768 11.805437 5.995678 33 1 0 0.814026 12.512953 3.461333 34 1 0 0.913091 7.954397 5.318289 35 1 0 -2.220343 8.953355 4.133331 36 1 0 -2.757002 7.022364 8.944257 37 1 0 -1.010986 6.829526 10.485055 38 1 0 0.658701 5.829635 11.986528 39 1 0 3.171145 4.943498 8.608232 40 1 0 1.476953 5.926857 7.099233 41 1 0 1.959538 8.711332 2.425282 42 1 0 0.477177 10.960407 -0.910669 43 1 0 -1.567711 11.557600 0.433989 44 1 0 -0.945216 11.045633 4.896463 45 1 0 -0.213833 10.059716 6.174863 46 1 0 -0.489616 6.482498 3.612890 47 1 0 -2.265653 6.497496 3.598656 48 1 0 -1.362901 7.423536 2.388137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899916 0.000000 3 F 8.727522 5.419659 0.000000 4 O 4.651065 4.243907 4.788546 0.000000 5 N 5.468940 3.872581 5.517005 2.840308 0.000000 6 N 5.984269 5.181563 6.105949 3.094407 1.352232 7 N 7.657980 5.287997 5.430060 4.454973 2.190501 8 N 2.553320 5.243049 7.424750 2.768524 4.370399 9 N 9.349426 12.644590 13.137286 8.987703 10.100176 10 C 7.260962 5.823975 6.008858 4.044478 2.083243 11 C 6.608341 3.982798 5.083780 3.770214 1.344628 12 C 4.095760 3.021891 5.801194 2.419255 1.447034 13 C 4.035383 2.884654 4.878973 1.403776 2.488186 14 C 2.848530 2.997898 5.891177 2.440807 3.845892 15 C 3.718152 3.810728 5.632534 2.951385 5.044765 16 C 1.733800 4.213771 7.179611 2.945739 4.276667 17 C 1.718290 6.315208 9.541092 4.988938 5.934739 18 C 2.539866 6.324922 8.794100 4.082489 5.337011 19 C 8.192382 11.533022 12.243030 7.958336 9.108400 20 C 3.986410 7.605961 9.487553 4.750113 6.028668 21 C 4.704836 8.678009 10.824941 6.059895 6.997582 22 C 6.079101 9.900928 11.617003 6.941180 7.896133 23 C 6.761244 10.172308 11.204387 6.743581 7.944664 24 C 6.292599 9.280468 9.918241 5.597343 7.105483 25 C 4.975581 7.967319 8.988690 4.468522 6.098919 26 C 5.263942 2.374411 3.622359 2.357767 2.979379 27 C 6.429023 3.622962 2.346722 2.644868 3.598300 28 C 7.599084 4.075526 1.344141 4.029197 4.599039 29 C 7.841491 3.614964 2.350916 4.942666 5.073463 30 C 6.920946 2.342438 3.607688 4.794669 4.652922 31 C 5.597124 1.355072 4.064876 3.684052 3.643544 32 H 8.058946 6.898882 6.640565 4.772338 3.124766 33 H 6.771354 3.358756 4.874656 4.246918 2.133573 34 H 4.134381 4.783030 5.735158 0.973789 3.225645 35 H 2.847535 2.274534 6.229386 3.356969 4.116902 36 H 2.454458 7.225645 10.619878 6.051559 6.859987 37 H 4.432773 8.680698 11.346362 6.560514 7.243643 38 H 6.778237 10.755076 12.655890 7.958116 8.733951 39 H 7.115186 9.726670 9.764461 5.786282 7.437865 40 H 4.914607 7.362002 7.996932 3.632323 5.622942 41 H 6.572209 4.511511 2.587585 2.245938 3.716731 42 H 8.875732 4.501292 2.595319 5.985938 6.035394 43 H 7.359358 2.554862 4.506132 5.764092 5.387045 44 H 4.133154 2.332364 6.141220 3.360036 2.075824 45 H 3.538629 3.866044 6.737705 2.712091 2.044539 46 H 4.209722 4.653215 5.518074 2.611989 5.165892 47 H 3.468452 4.386877 6.610246 3.936393 5.954359 48 H 4.613104 3.477448 4.914569 3.344812 5.238412 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463498 6.423250 0.000000 9 N 9.119259 11.211655 7.625021 0.000000 10 C 1.319968 1.359453 5.748508 9.900937 0.000000 11 C 2.203669 1.320927 5.644826 11.274694 2.087685 12 C 2.436566 3.601610 3.344875 9.963629 3.473485 13 C 3.302294 4.373926 2.956930 9.970897 4.272988 14 C 4.628629 5.867483 2.474808 10.038041 5.724818 15 C 5.747203 6.876453 3.182781 10.375920 6.759054 16 C 4.749442 6.432246 1.302665 8.885522 6.008322 17 C 6.071202 8.064645 2.305076 7.760394 7.389448 18 C 5.268249 7.374933 1.379602 6.862489 6.574152 19 C 8.195834 10.345102 6.482754 1.159722 9.062986 20 C 5.631810 7.859956 2.463300 5.387842 6.859808 21 C 6.515393 8.768268 3.726284 4.831168 7.705525 22 C 7.223369 9.478550 4.871047 3.508522 8.306420 23 C 7.149597 9.361610 5.079935 2.595354 8.136808 24 C 6.351236 8.513210 4.247552 3.509864 7.335760 25 C 5.541398 7.723328 2.868388 4.832662 6.656869 26 C 4.001435 4.279277 4.422363 11.313582 4.597198 27 C 4.343792 4.330980 5.190336 11.489873 4.673238 28 C 5.407687 4.864526 6.541473 12.805133 5.488116 29 C 6.101323 5.328132 7.210777 13.888563 6.167915 30 C 5.863519 5.282292 6.683044 13.752310 6.110271 31 C 4.881973 4.777102 5.351967 12.529884 5.373980 32 H 2.099047 2.151111 6.380527 9.615819 1.080749 33 H 3.231793 2.148228 6.121207 12.212986 3.147344 34 H 3.252159 4.995463 1.934763 8.132759 4.370256 35 H 5.106054 6.105098 3.316687 10.931862 6.142790 36 H 6.942034 8.962471 3.347690 7.717861 8.249476 37 H 6.879563 9.088857 4.065501 5.634823 8.095942 38 H 8.041360 10.281002 5.828097 3.490211 9.094522 39 H 6.614198 8.660498 4.887821 3.492648 7.475468 40 H 5.154995 7.220376 2.524859 5.646465 6.240613 41 H 4.134188 4.402940 4.941114 10.689936 4.475306 42 H 7.037919 6.035698 8.285588 14.891462 6.976690 43 H 6.662118 5.962757 7.441174 14.660977 6.884691 44 H 3.260861 3.971264 4.038611 10.877740 4.124570 45 H 2.517330 4.194791 2.735360 9.115594 3.752060 46 H 5.641576 6.902094 3.003014 9.652795 6.636830 47 H 6.653952 7.874206 3.486388 10.575011 7.729583 48 H 6.076762 6.861513 4.185444 11.332854 6.940294 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343313 1.553587 0.000000 14 C 4.761063 2.549752 1.563955 0.000000 15 C 5.837612 3.921413 2.559944 1.535497 0.000000 16 C 5.441426 2.967575 2.521358 1.506410 2.487575 17 C 7.218505 4.773860 4.810719 3.917153 4.684652 18 C 6.663132 4.354249 4.257290 3.669182 4.360304 19 C 10.320514 8.892698 8.892042 8.910689 9.277874 20 C 7.364703 5.317794 5.262678 4.931836 5.495669 21 C 8.333711 6.337609 6.493209 6.137933 6.787669 22 C 9.203408 7.409578 7.555647 7.334514 7.902967 23 C 9.205729 7.603713 7.590149 7.529051 7.943142 24 C 8.337560 6.779661 6.571974 6.589838 6.879538 25 C 7.374182 5.594041 5.324028 5.230310 5.568484 26 C 3.217935 2.512225 1.526222 2.538048 3.004126 27 C 3.598872 3.566864 2.532852 3.629334 3.682933 28 C 4.232836 4.701718 3.806331 4.779296 4.686425 29 C 4.541035 5.063386 4.350675 5.133845 5.128033 30 C 4.239548 4.382931 3.849012 4.427744 4.661059 31 C 3.582738 3.107833 2.563051 3.125056 3.626673 32 H 3.131149 4.459889 5.201372 6.633843 7.613415 33 H 1.080503 2.856356 3.533859 4.814186 5.835966 34 H 4.357518 2.650531 1.924607 2.493809 3.082594 35 H 4.878145 2.751532 2.166671 1.092228 2.154833 36 H 8.142971 5.731971 5.869753 4.953877 5.684600 37 H 8.572850 6.486190 6.781717 6.303520 7.067632 38 H 10.031614 8.262025 8.512123 8.264138 8.883655 39 H 8.590082 7.243202 6.917014 7.065325 7.216736 40 H 6.840601 5.127979 4.620629 4.608443 4.789497 41 H 3.899631 3.805988 2.724602 3.871230 3.833531 42 H 5.364641 6.107890 5.433514 6.185652 6.096204 43 H 4.897751 5.066027 4.698250 5.102191 5.374283 44 H 2.737974 1.090480 2.190019 2.810302 4.228795 45 H 3.309942 1.090374 2.180578 2.760250 4.196908 46 H 6.016399 4.218716 2.780139 2.168988 1.091969 47 H 6.795658 4.716253 3.511054 2.172041 1.092416 48 H 5.800362 4.242753 2.824390 2.173841 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735405 6.614061 5.702772 0.000000 20 C 3.596512 2.537574 1.474736 4.228121 0.000000 21 C 4.717048 3.035009 2.503598 3.719811 1.400103 22 C 5.972990 4.411788 3.775535 2.453635 2.420829 23 C 6.316694 5.203015 4.267147 1.435633 2.792488 24 C 5.538192 4.939115 3.764696 2.454220 2.420797 25 C 4.155489 3.756470 2.486749 3.720700 1.399683 26 C 3.866613 6.243178 5.749875 10.263713 6.751842 27 C 4.882791 7.242288 6.557763 10.505667 7.368156 28 C 6.138541 8.535951 7.911784 11.842133 8.749794 29 C 6.585629 8.990989 8.552684 12.886063 9.541925 30 C 5.873683 8.212567 7.955524 12.698456 9.081163 31 C 4.527070 6.846630 6.598051 11.454762 7.748052 32 H 6.802794 8.005304 7.101863 8.873075 7.178112 33 H 5.698873 7.611651 7.191967 11.227903 8.045552 34 H 2.460204 4.202807 3.182931 7.075765 3.778203 35 H 2.119955 4.266537 4.328861 9.791089 5.699071 36 H 3.490069 1.079748 2.208443 6.611021 2.939616 37 H 4.822916 2.753728 2.729042 4.585019 2.160864 38 H 6.859959 5.077697 4.648960 2.674671 3.403797 39 H 6.179717 5.875569 4.633400 2.675692 3.403840 40 H 3.777657 4.022557 2.686044 4.594347 2.150581 41 H 4.905038 7.145910 6.287209 9.748811 6.910650 42 H 7.650946 10.058866 9.630632 13.905048 10.613964 43 H 6.516827 8.770545 8.654110 13.589150 9.854763 44 H 3.358765 5.097512 4.952785 9.790342 6.060760 45 H 2.576696 3.927772 3.506621 8.031608 4.421939 46 H 2.771954 4.807626 4.203927 8.591825 5.104257 47 H 2.697758 4.501685 4.416741 9.467371 5.611230 48 H 3.440290 5.716860 5.413122 10.250995 6.539246 21 22 23 24 25 21 C 0.000000 22 C 1.385598 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413992 2.788852 2.407824 1.386157 0.000000 26 C 8.007711 9.045031 9.002067 7.908972 6.706098 27 C 8.682575 9.585801 9.343929 8.138463 7.062334 28 C 10.065788 10.969270 10.704884 9.479425 8.427526 29 C 10.820267 11.823418 11.686053 10.516191 9.382856 30 C 10.294232 11.397765 11.422879 10.347109 9.124382 31 C 8.937377 10.065202 10.150200 9.124861 7.869886 32 H 7.933941 8.366285 8.091627 7.344520 6.857592 33 H 9.044063 10.000885 10.060892 9.174046 8.127609 34 H 5.096696 5.982564 5.822321 4.712971 3.531788 35 H 6.793280 8.061550 8.386357 7.535073 6.162638 36 H 2.942416 4.261609 5.272022 5.280606 4.280604 37 H 1.084462 2.133574 3.385828 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391064 2.142752 1.083570 41 H 8.243822 9.032142 8.658297 7.400101 6.425764 42 H 11.898359 12.890416 12.725155 11.535711 10.424227 43 H 11.020670 12.176366 12.284965 11.255661 10.000238 44 H 6.998067 8.150556 8.471344 7.718922 6.494563 45 H 5.340349 6.428692 6.725332 6.024579 4.850982 46 H 6.463038 7.449964 7.320338 6.160280 4.928912 47 H 6.816742 7.973842 8.116462 7.143503 5.827417 48 H 7.844777 8.946914 8.939128 7.825575 6.543423 26 27 28 29 30 26 C 0.000000 27 C 1.393683 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428751 1.385027 0.000000 30 C 2.442889 2.786030 2.381066 1.390394 0.000000 31 C 1.394833 2.379002 2.720769 2.393899 1.384248 32 H 5.569023 5.504491 6.286945 7.056190 7.107688 33 H 3.042087 3.525271 3.900247 3.889586 3.446297 34 H 3.197065 3.608709 4.993198 5.876814 5.635320 35 H 2.757496 4.039228 4.997821 5.054436 4.098322 36 H 7.296719 8.317399 9.605972 10.030518 9.207545 37 H 8.305203 9.120658 10.489305 11.129255 10.478923 38 H 10.016275 10.601796 11.986073 12.810015 12.338643 39 H 8.136859 8.182108 9.470299 10.600002 10.572429 40 H 5.901625 6.143156 7.486761 8.491153 8.323734 41 H 2.145776 1.081632 2.146208 3.402929 3.867557 42 H 3.907845 3.404512 2.147308 1.083162 2.162454 43 H 3.409950 3.868945 3.377691 2.162441 1.083413 44 H 2.749627 3.988851 4.923827 4.982581 4.054667 45 H 3.461236 4.469561 5.690296 6.120793 5.429623 46 H 3.332301 3.678644 4.771953 5.477855 5.250107 47 H 4.010975 4.743623 5.668211 5.992055 5.428112 48 H 2.669218 3.205924 3.957835 4.273122 3.878594 31 32 33 34 35 31 C 0.000000 32 H 6.412137 0.000000 33 H 2.986759 4.162024 0.000000 34 H 4.435335 5.005919 4.923265 0.000000 35 H 2.822690 7.125951 4.725433 3.495776 0.000000 36 H 7.844052 8.817845 8.541737 5.242701 5.211693 37 H 9.100127 8.391318 9.217629 5.626977 6.805703 38 H 10.991557 9.111824 10.833735 7.003195 8.928562 39 H 9.426391 7.393539 9.452155 4.998804 8.072907 40 H 7.127072 6.506799 7.553175 2.756922 5.623723 41 H 3.366901 5.161823 4.103404 3.168200 4.521881 42 H 3.386795 7.816434 4.651695 6.930082 6.061914 43 H 2.135448 7.901039 3.968651 6.556969 4.570903 44 H 2.818299 5.160007 2.703250 3.631389 2.566310 45 H 4.112555 4.600463 3.799751 2.536936 3.068871 46 H 4.259888 7.383605 6.171616 2.653763 3.061275 47 H 4.434650 8.582871 6.759365 3.896679 2.513797 48 H 3.079046 7.835396 5.638522 3.748032 2.474117 36 37 38 39 40 36 H 0.000000 37 H 2.336625 0.000000 38 H 4.727054 2.458059 0.000000 39 H 6.291066 4.956792 4.302383 0.000000 40 H 4.746643 4.297492 4.956273 2.472722 0.000000 41 H 8.221642 8.793472 10.070441 7.341215 5.461869 42 H 11.094488 12.212343 13.881479 11.578865 9.512871 43 H 9.716350 11.121536 13.085399 11.533488 9.241252 44 H 5.987813 7.000875 8.946966 8.243646 6.076263 45 H 4.833504 5.444937 7.240881 6.599624 4.560016 46 H 5.818588 6.900646 8.477186 6.381468 4.041129 47 H 5.393733 7.007633 8.908102 7.554437 5.156236 48 H 6.714698 8.126301 9.937631 8.086886 5.700811 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950553 2.519188 0.000000 44 H 4.471386 5.979402 4.534676 0.000000 45 H 4.538836 7.175897 6.085579 1.772360 0.000000 46 H 3.518020 6.438084 6.084764 4.762072 4.408656 47 H 4.912241 6.911924 6.008901 4.910541 4.851414 48 H 3.563481 5.174694 4.577240 4.425579 4.754902 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321110 0.0729820 0.0655299 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5303972402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4879431417 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000026 0.000027 -0.000043 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3140 1519. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 5 cycles NFock= 5 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 0.000000069 0.000001643 0.000000879 2 9 0.000000550 0.000001631 0.000001166 3 9 -0.000001188 -0.000000094 -0.000000413 4 8 -0.000000401 -0.000000035 -0.000000139 5 7 0.000000776 0.000000156 0.000000148 6 7 0.000001730 -0.000001413 -0.000000782 7 7 0.000001566 -0.000001596 -0.000000216 8 7 -0.000000126 0.000000292 0.000000148 9 7 -0.000000152 -0.000003061 -0.000001940 10 6 0.000001906 -0.000000860 0.000000370 11 6 0.000001631 -0.000000282 0.000000255 12 6 0.000000593 0.000000068 0.000000461 13 6 0.000000036 0.000000528 0.000000228 14 6 -0.000000583 0.000001125 0.000000468 15 6 -0.000001261 0.000001135 0.000000196 16 6 -0.000000222 0.000000935 0.000000446 17 6 0.000000268 0.000000624 0.000000313 18 6 -0.000000181 0.000000246 0.000000489 19 6 -0.000000108 -0.000002478 -0.000001064 20 6 0.000000174 -0.000000591 -0.000000169 21 6 0.000000417 -0.000000696 -0.000000408 22 6 0.000000122 -0.000001330 -0.000000562 23 6 -0.000000159 -0.000001639 -0.000001457 24 6 -0.000000517 -0.000001677 -0.000001301 25 6 -0.000000808 -0.000000783 -0.000000658 26 6 -0.000000439 0.000000635 0.000000200 27 6 -0.000000926 0.000000174 0.000000171 28 6 -0.000000752 0.000000397 -0.000000343 29 6 -0.000000509 0.000000933 0.000000489 30 6 -0.000000344 0.000001292 0.000001070 31 6 0.000000054 0.000001353 0.000000696 32 1 0.000002057 -0.000002062 -0.000000465 33 1 0.000001478 -0.000000065 0.000000770 34 1 -0.000000415 -0.000000270 -0.000000330 35 1 -0.000000054 0.000001735 0.000000783 36 1 0.000000318 0.000001021 0.000000712 37 1 0.000000649 -0.000000149 0.000000073 38 1 0.000000685 -0.000001364 -0.000000597 39 1 -0.000000913 -0.000002037 -0.000001502 40 1 -0.000000855 -0.000000877 -0.000000842 41 1 -0.000000856 -0.000000292 -0.000000573 42 1 -0.000000702 0.000001062 0.000000298 43 1 0.000000096 0.000001913 0.000001086 44 1 0.000001233 0.000000870 0.000000769 45 1 0.000001111 0.000000036 0.000000426 46 1 -0.000001796 0.000000835 -0.000000091 47 1 -0.000001708 0.000001576 0.000000397 48 1 -0.000001546 0.000001434 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003061 RMS 0.000000971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000430 RMS 0.000000112 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= -6.91D-09 DEPred=-6.93D-09 R= 9.96D-01 Trust test= 9.96D-01 RLast= 7.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00004 0.00178 0.00357 0.00490 0.00597 Eigenvalues --- 0.00804 0.00962 0.01214 0.01393 0.01504 Eigenvalues --- 0.01615 0.01725 0.01841 0.01924 0.01996 Eigenvalues --- 0.02077 0.02139 0.02153 0.02167 0.02175 Eigenvalues --- 0.02191 0.02207 0.02228 0.02276 0.02290 Eigenvalues --- 0.02398 0.02550 0.02576 0.02688 0.02872 Eigenvalues --- 0.03008 0.03311 0.04069 0.04350 0.04513 Eigenvalues --- 0.04761 0.04862 0.05164 0.05341 0.05499 Eigenvalues --- 0.05567 0.05742 0.06359 0.06860 0.07682 Eigenvalues --- 0.07862 0.08487 0.08652 0.09272 0.12003 Eigenvalues --- 0.12167 0.12461 0.13488 0.13733 0.14466 Eigenvalues --- 0.14833 0.15254 0.15534 0.15690 0.15737 Eigenvalues --- 0.15849 0.15895 0.15995 0.16117 0.16324 Eigenvalues --- 0.17022 0.18158 0.19256 0.20075 0.20639 Eigenvalues --- 0.21464 0.21721 0.21996 0.22096 0.22797 Eigenvalues --- 0.23095 0.23473 0.23745 0.23999 0.24597 Eigenvalues --- 0.25074 0.25237 0.26018 0.26951 0.27452 Eigenvalues --- 0.28001 0.28979 0.30120 0.30428 0.31378 Eigenvalues --- 0.31996 0.32569 0.32615 0.33875 0.34549 Eigenvalues --- 0.34688 0.34965 0.35108 0.35220 0.35505 Eigenvalues --- 0.35528 0.35589 0.35624 0.35667 0.35700 Eigenvalues --- 0.35896 0.36053 0.36284 0.36903 0.37433 Eigenvalues --- 0.37723 0.39382 0.40279 0.41173 0.41782 Eigenvalues --- 0.42580 0.43282 0.44070 0.44485 0.45349 Eigenvalues --- 0.46136 0.46859 0.47129 0.47628 0.48407 Eigenvalues --- 0.48932 0.49511 0.50088 0.50919 0.51705 Eigenvalues --- 0.52466 0.54369 0.54923 0.55619 0.59830 Eigenvalues --- 0.61774 0.68502 1.27396 Eigenvalue 1 is 4.21D-05 Eigenvector: D73 D75 D74 D76 D13 1 0.30926 0.30813 0.24900 0.24787 0.20458 D7 D82 D12 D9 D6 1 0.16169 0.15237 0.14347 -0.14243 0.13081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 122 121 120 119 118 RFO step: Lambda=-7.00268197D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.56935 0.01002 0.24676 0.03218 0.14169 Iteration 1 RMS(Cart)= 0.00004240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00001 0.00001 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 -0.00001 -0.00001 2.73449 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 -0.00001 -0.00001 2.46167 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04186 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95544 R22 2.88414 0.00000 0.00000 -0.00001 -0.00001 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56307 A2 1.86212 0.00000 0.00000 0.00001 0.00000 1.86213 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00001 2.11151 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95804 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00001 1.92901 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95458 0.00000 0.00000 0.00001 0.00001 1.95459 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 -0.00001 -0.00001 1.93072 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00001 0.00001 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86904 A24 1.91540 0.00000 0.00000 -0.00001 -0.00001 1.91539 A25 1.90785 0.00000 0.00000 0.00001 0.00001 1.90786 A26 1.92737 0.00000 0.00000 0.00000 0.00000 1.92736 A27 1.94366 0.00000 0.00000 0.00001 0.00001 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88979 0.00000 0.00000 -0.00001 0.00000 1.88978 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92221 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92860 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89624 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 -0.00001 -0.00001 2.14533 A41 2.15313 0.00000 0.00000 0.00001 0.00001 2.15313 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11024 0.00000 0.00000 0.00000 -0.00001 2.11023 A44 2.24674 0.00000 0.00000 0.00001 0.00001 2.24674 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08171 0.00000 0.00000 0.00000 0.00000 2.08172 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20848 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07921 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07665 0.00000 0.00000 0.00000 0.00000 2.07664 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09340 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 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Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.435407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992404 7.926275 6.674480 2 9 0 -2.012801 10.810216 2.836200 3 9 0 2.405668 9.478090 -0.005500 4 8 0 1.073171 8.394358 4.464412 5 7 0 1.118369 11.165221 5.087068 6 7 0 2.145371 10.902015 5.926426 7 7 0 2.710380 12.537592 4.470292 8 7 0 -0.510266 7.358259 6.485307 9 7 0 3.788258 4.284495 11.982192 10 6 0 3.071099 11.749494 5.517619 11 6 0 1.475769 12.135532 4.227539 12 6 0 -0.105454 10.395142 5.143023 13 6 0 -0.065135 9.168723 4.190187 14 6 0 -1.364579 8.317177 4.369814 15 6 0 -1.370798 7.101481 3.431840 16 6 0 -1.497879 7.857763 5.798253 17 6 0 -2.208650 7.236089 8.038994 18 6 0 -0.890082 7.008188 7.764563 19 6 0 2.997569 4.747197 11.271087 20 6 0 0.110583 6.431334 8.681492 21 6 0 -0.107797 6.401571 10.064139 22 6 0 0.833095 5.847166 10.916919 23 6 0 2.017926 5.319302 10.391297 24 6 0 2.251963 5.351869 9.012407 25 6 0 1.301731 5.905073 8.168336 26 6 0 0.058995 9.653598 2.748371 27 6 0 1.184425 9.329531 1.992902 28 6 0 1.307915 9.805442 0.697700 29 6 0 0.345550 10.605341 0.104138 30 6 0 -0.782879 10.935003 0.846545 31 6 0 -0.904604 10.458181 2.140361 32 1 0 4.038759 11.805505 5.995654 33 1 0 0.814002 12.512977 3.461323 34 1 0 0.913110 7.954405 5.318276 35 1 0 -2.220327 8.953370 4.133347 36 1 0 -2.756981 7.022416 8.944274 37 1 0 -1.011016 6.829448 10.485060 38 1 0 0.658635 5.829503 11.986528 39 1 0 3.171179 4.943545 8.608262 40 1 0 1.477012 5.926938 7.099260 41 1 0 1.959543 8.711327 2.425273 42 1 0 0.477146 10.960350 -0.910698 43 1 0 -1.567724 11.557571 0.433977 44 1 0 -0.945216 11.045639 4.896443 45 1 0 -0.213830 10.059735 6.174852 46 1 0 -0.489618 6.482502 3.612906 47 1 0 -2.265655 6.497518 3.598673 48 1 0 -1.362893 7.423538 2.388146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899911 0.000000 3 F 8.727511 5.419657 0.000000 4 O 4.651065 4.243898 4.788542 0.000000 5 N 5.468922 3.872553 5.517046 2.840321 0.000000 6 N 5.984259 5.181536 6.105985 3.094421 1.352232 7 N 7.657966 5.287961 5.430112 4.454983 2.190505 8 N 2.553320 5.243052 7.424751 2.768536 4.370410 9 N 9.349425 12.644623 13.137341 8.987752 10.100269 10 C 7.260951 5.823942 6.008903 4.044490 2.083243 11 C 6.608323 3.982764 5.083830 3.770222 1.344629 12 C 4.095747 3.021869 5.801207 2.419257 1.447030 13 C 4.035380 2.884646 4.878972 1.403774 2.488189 14 C 2.848527 2.997900 5.891167 2.440806 3.845886 15 C 3.718146 3.810731 5.632519 2.951393 5.044772 16 C 1.733803 4.213773 7.179602 2.945737 4.276660 17 C 1.718292 6.315205 9.541089 4.988946 5.934729 18 C 2.539867 6.324925 8.794103 4.082502 5.337020 19 C 8.192382 11.533054 12.243084 7.958387 9.108486 20 C 3.986412 7.605971 9.487568 4.750137 6.028698 21 C 4.704835 8.678035 10.824976 6.059937 6.997649 22 C 6.079098 9.900960 11.617049 6.941230 7.896218 23 C 6.761246 10.172334 11.204430 6.743626 7.944735 24 C 6.292604 9.280480 9.918265 5.597370 7.105518 25 C 4.975587 7.967322 8.988700 4.468538 6.098934 26 C 5.263935 2.374409 3.622359 2.357760 2.979393 27 C 6.429013 3.622960 2.346724 2.644860 3.598331 28 C 7.599073 4.075525 1.344140 4.029191 4.599074 29 C 7.841475 3.614963 2.350915 4.942658 5.073491 30 C 6.920930 2.342436 3.607687 4.794660 4.652933 31 C 5.597115 1.355072 4.064873 3.684043 3.643543 32 H 8.058939 6.898850 6.640610 4.772351 3.124767 33 H 6.771333 3.358719 4.874710 4.246925 2.133573 34 H 4.134383 4.783023 5.735150 0.973788 3.225668 35 H 2.847522 2.274540 6.229383 3.356967 4.116888 36 H 2.454455 7.225635 10.619875 6.051567 6.859972 37 H 4.432770 8.680734 11.346404 6.560563 7.243723 38 H 6.778230 10.755119 12.655949 7.958175 8.734059 39 H 7.115192 9.726674 9.764477 5.786298 7.437882 40 H 4.914618 7.361989 7.996918 3.632310 5.622913 41 H 6.572203 4.511509 2.587588 2.245932 3.716762 42 H 8.875715 4.501291 2.595318 5.985931 6.035424 43 H 7.359342 2.554860 4.506131 5.764083 5.387049 44 H 4.133137 2.332331 6.141228 3.360034 2.075819 45 H 3.538609 3.866021 6.737717 2.712094 2.044536 46 H 4.209709 4.653221 5.518070 2.612004 5.165911 47 H 3.468443 4.386874 6.610229 3.936403 5.954360 48 H 4.613103 3.477458 4.914547 3.344814 5.238419 6 7 8 9 10 6 N 0.000000 7 N 2.261564 0.000000 8 N 4.463514 6.423265 0.000000 9 N 9.119373 11.211783 7.625030 0.000000 10 C 1.319968 1.359453 5.748525 9.901072 0.000000 11 C 2.203666 1.320926 5.644837 11.274796 2.087681 12 C 2.436566 3.601608 3.344885 9.963696 3.473483 13 C 3.302297 4.373925 2.956940 9.970941 4.272988 14 C 4.628626 5.867477 2.474810 10.038055 5.724814 15 C 5.747214 6.876460 3.182784 10.375924 6.759065 16 C 4.749439 6.432241 1.302661 8.885527 6.008318 17 C 6.071200 8.064641 2.305077 7.760388 7.389446 18 C 5.268265 7.374948 1.379604 6.862489 6.574169 19 C 8.195940 10.345219 6.482765 1.159721 9.063110 20 C 5.631851 7.859996 2.463305 5.387841 6.859852 21 C 6.515477 8.768353 3.726295 4.831168 7.705616 22 C 7.223476 9.478661 4.871058 3.508524 8.306539 23 C 7.149685 9.361704 5.079947 2.595351 8.136908 24 C 6.351281 8.513259 4.247558 3.509859 7.335812 25 C 5.541419 7.723350 2.868391 4.832659 6.656893 26 C 4.001442 4.279284 4.422366 11.313625 4.597204 27 C 4.343815 4.331011 5.190336 11.489919 4.673263 28 C 5.407714 4.864565 6.541473 12.805183 5.488148 29 C 6.101345 5.328163 7.210775 13.888611 6.167940 30 C 5.863525 5.282300 6.683042 13.752352 6.110277 31 C 4.881969 4.777094 5.351969 12.529924 5.373972 32 H 2.099049 2.151110 6.380547 9.615975 1.080750 33 H 3.231791 2.148226 6.121216 12.213080 3.147340 34 H 3.252187 4.995484 1.934773 8.132803 4.370281 35 H 5.106042 6.105084 3.316685 10.931873 6.142777 36 H 6.942028 8.962462 3.347692 7.717857 8.249470 37 H 6.879661 9.088957 4.065516 5.634823 8.096047 38 H 8.041493 10.281144 5.828109 3.490216 9.094672 39 H 6.614220 8.660525 4.887824 3.492640 7.475495 40 H 5.154963 7.220348 2.524855 5.646459 6.240582 41 H 4.134213 4.402972 4.941116 10.689983 4.475334 42 H 7.037943 6.035733 8.285586 14.891512 6.976719 43 H 6.662118 5.962755 7.441172 14.661018 6.884688 44 H 3.260862 3.971261 4.038619 10.877807 4.124568 45 H 2.517336 4.194795 2.735366 9.115662 3.752066 46 H 5.641599 6.902117 3.003009 9.652792 6.636855 47 H 6.653960 7.874207 3.486391 10.575004 7.729589 48 H 6.076771 6.861518 4.185447 11.332858 6.940301 11 12 13 14 15 11 C 0.000000 12 C 2.523357 0.000000 13 C 3.343312 1.553585 0.000000 14 C 4.761056 2.549742 1.563953 0.000000 15 C 5.837615 3.921409 2.559948 1.535497 0.000000 16 C 5.441418 2.967569 2.521358 1.506409 2.487574 17 C 7.218495 4.773856 4.810722 3.917154 4.684655 18 C 6.663141 4.354259 4.257301 3.669185 4.360307 19 C 10.320607 8.892762 8.892086 8.910705 9.277881 20 C 7.364733 5.317820 5.262698 4.931843 5.495674 21 C 8.333780 6.337665 6.493248 6.137946 6.787668 22 C 9.203498 7.409645 7.555692 7.334529 7.902965 23 C 9.205804 7.603767 7.590188 7.529067 7.943152 24 C 8.337597 6.779687 6.571996 6.589849 6.879555 25 C 7.374198 5.594051 5.324040 5.230318 5.568501 26 C 3.217947 2.512227 1.526219 2.538042 3.004120 27 C 3.598906 3.566872 2.532849 3.629324 3.682922 28 C 4.232878 4.701728 3.806329 4.779286 4.686409 29 C 4.541070 5.063393 4.350670 5.133832 5.128010 30 C 4.239562 4.382930 3.849005 4.427732 4.661039 31 C 3.582735 3.107827 2.563044 3.125050 3.626664 32 H 3.131145 4.459889 5.201373 6.633841 7.613429 33 H 1.080503 2.856351 3.533859 4.814178 5.835967 34 H 4.357535 2.650544 1.924609 2.493802 3.082589 35 H 4.878130 2.751516 2.166670 1.092228 2.154833 36 H 8.142955 5.731962 5.869754 4.953875 5.684601 37 H 8.572933 6.486260 6.781764 6.303537 7.067628 38 H 10.031730 8.262110 8.512178 8.264155 8.883649 39 H 8.590100 7.243212 6.917026 7.065334 7.216758 40 H 6.840572 5.127954 4.620617 4.608445 4.789525 41 H 3.899664 3.805997 2.724602 3.871225 3.833531 42 H 5.364679 6.107899 5.433510 6.185639 6.096180 43 H 4.897755 5.066023 4.698243 5.102180 5.374263 44 H 2.737968 1.090481 2.190013 2.810286 4.228779 45 H 3.309940 1.090374 2.180575 2.760234 4.196899 46 H 6.016416 4.218719 2.780148 2.168986 1.091970 47 H 6.795655 4.716244 3.511056 2.172040 1.092416 48 H 5.800367 4.242750 2.824393 2.173845 1.092282 16 17 18 19 20 16 C 0.000000 17 C 2.431583 0.000000 18 C 2.226560 1.365971 0.000000 19 C 7.735411 6.614055 5.702773 0.000000 20 C 3.596514 2.537573 1.474737 4.228121 0.000000 21 C 4.717054 3.034998 2.503598 3.719809 1.400103 22 C 5.972996 4.411776 3.775534 2.453633 2.420829 23 C 6.316701 5.203013 4.267151 1.435631 2.792491 24 C 5.538195 4.939118 3.764698 2.454219 2.420797 25 C 4.155491 3.756476 2.486752 3.720700 1.399683 26 C 3.866608 6.243177 5.749880 10.263755 6.751856 27 C 4.882781 7.242285 6.557765 10.505712 7.368169 28 C 6.138532 8.535948 7.911786 11.842182 8.749807 29 C 6.585618 8.990981 8.552684 12.886110 9.541936 30 C 5.873674 8.212558 7.955523 12.698496 9.081173 31 C 4.527066 6.846626 6.598054 11.454800 7.748064 32 H 6.802793 8.005306 7.101885 8.873217 7.178162 33 H 5.698864 7.611639 7.191974 11.227989 8.045579 34 H 2.460200 4.202817 3.182946 7.075812 3.778228 35 H 2.119952 4.266529 4.328858 9.791101 5.699072 36 H 3.490070 1.079747 2.208446 6.611016 2.939619 37 H 4.822927 2.753711 2.729044 4.585015 2.160865 38 H 6.859966 5.077680 4.648958 2.674669 3.403796 39 H 6.179719 5.875576 4.633402 2.675692 3.403840 40 H 3.777655 4.022572 2.686049 4.594347 2.150581 41 H 4.905032 7.145910 6.287214 9.748859 6.910665 42 H 7.650935 10.058858 9.630631 13.905096 10.613975 43 H 6.516819 8.770535 8.654108 13.589189 9.854772 44 H 3.358757 5.097506 4.952794 9.790404 6.060785 45 H 2.576681 3.927762 3.506628 8.031672 4.421965 46 H 2.771944 4.807621 4.203923 8.591827 5.104255 47 H 2.697758 4.501687 4.416743 9.467369 5.611232 48 H 3.440292 5.716864 5.413125 10.251004 6.539251 21 22 23 24 25 21 C 0.000000 22 C 1.385596 0.000000 23 C 2.407704 1.399551 0.000000 24 C 2.788634 2.426040 1.398989 0.000000 25 C 2.413991 2.788850 2.407825 1.386157 0.000000 26 C 8.007743 9.045072 9.002102 7.908990 6.706105 27 C 8.682606 9.585842 9.343965 8.138481 7.062340 28 C 10.065821 10.969313 10.704923 9.479446 8.427533 29 C 10.820297 11.823459 11.686090 10.516209 9.382862 30 C 10.294260 11.397802 11.422911 10.347123 9.124386 31 C 8.937407 10.065239 10.150231 9.124876 7.869891 32 H 7.934041 8.366418 8.091741 7.344580 6.857622 33 H 9.044124 10.000966 10.060961 9.174080 8.127623 34 H 5.096740 5.982613 5.822364 4.712995 3.531802 35 H 6.793287 8.061559 8.386368 7.535079 6.162641 36 H 2.942401 4.261594 5.272022 5.280615 4.280617 37 H 1.084462 2.133571 3.385827 3.872852 3.401541 38 H 2.147152 1.083887 2.157021 3.407671 3.872709 39 H 3.872609 3.407795 2.156478 1.083983 2.147768 40 H 3.395203 3.872404 3.391064 2.142752 1.083570 41 H 8.243855 9.032185 8.658336 7.400122 6.425772 42 H 11.898390 12.890457 12.725192 11.535730 10.424233 43 H 11.020697 12.176401 12.284995 11.255675 10.000241 44 H 6.998123 8.150622 8.471397 7.718947 6.494573 45 H 5.340408 6.428763 6.725388 6.024604 4.850992 46 H 6.463029 7.449954 7.320341 6.160293 4.928924 47 H 6.816729 7.973827 8.116464 7.143522 5.827439 48 H 7.844779 8.946915 8.939137 7.825589 6.543436 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405849 1.385384 0.000000 29 C 2.824872 2.428752 1.385028 0.000000 30 C 2.442887 2.786030 2.381067 1.390395 0.000000 31 C 1.394831 2.379000 2.720768 2.393898 1.384246 32 H 5.569028 5.504516 6.286977 7.056214 7.107693 33 H 3.042102 3.525309 3.900295 3.889629 3.446316 34 H 3.197058 3.608697 4.993189 5.876804 5.635311 35 H 2.757496 4.039225 4.997818 5.054430 4.098316 36 H 7.296715 8.317394 9.605967 10.030507 9.207531 37 H 8.305245 9.120697 10.489346 11.129294 10.478960 38 H 10.016327 10.601849 11.986129 12.810068 12.338692 39 H 8.136867 8.182118 9.470311 10.600012 10.572436 40 H 5.901610 6.143137 7.486745 8.491137 8.323717 41 H 2.145775 1.081632 2.146209 3.402930 3.867557 42 H 3.907844 3.404514 2.147309 1.083163 2.162455 43 H 3.409949 3.868945 3.377692 2.162441 1.083413 44 H 2.749624 3.988854 4.923833 4.982583 4.054660 45 H 3.461235 4.469566 5.690304 6.120798 5.429620 46 H 3.332303 3.678642 4.771948 5.477843 5.250097 47 H 4.010967 4.743612 5.668193 5.992027 5.428085 48 H 2.669212 3.205909 3.957813 4.273095 3.878573 31 32 33 34 35 31 C 0.000000 32 H 6.412129 0.000000 33 H 2.986759 4.162020 0.000000 34 H 4.435327 5.005946 4.923279 0.000000 35 H 2.822690 7.125940 4.725418 3.495771 0.000000 36 H 7.844043 8.817845 8.541718 5.242712 5.211679 37 H 9.100166 8.391432 9.217705 5.627028 6.805713 38 H 10.991605 9.111993 10.833840 7.003252 8.928573 39 H 9.426397 7.393572 9.452173 4.998816 8.072912 40 H 7.127057 6.506769 7.553150 2.756903 5.623722 41 H 3.366899 5.161850 4.103438 3.168189 4.521882 42 H 3.386794 7.816462 4.651740 6.930072 6.061908 43 H 2.135447 7.901036 3.968657 6.556960 4.570897 44 H 2.818288 5.160007 2.703239 3.631398 2.566284 45 H 4.112547 4.600472 3.799747 2.536953 3.068846 46 H 4.259886 7.383634 6.171631 2.653758 3.061274 47 H 4.434636 8.582883 6.759357 3.896678 2.513790 48 H 3.079040 7.835406 5.638525 3.748022 2.474127 36 37 38 39 40 36 H 0.000000 37 H 2.336590 0.000000 38 H 4.727027 2.458055 0.000000 39 H 6.291081 4.956789 4.302380 0.000000 40 H 4.746667 4.297493 4.956271 2.472721 0.000000 41 H 8.221642 8.793512 10.070495 7.341226 5.461851 42 H 11.094476 12.212383 13.881534 11.578876 9.512855 43 H 9.716333 11.121571 13.085446 11.533494 9.241237 44 H 5.987800 7.000945 8.947051 8.243656 6.076240 45 H 4.833490 5.445011 7.240969 6.599634 4.559988 46 H 5.818584 6.900632 8.477171 6.381490 4.041157 47 H 5.393734 7.007611 8.908076 7.554468 5.156280 48 H 6.714701 8.126302 9.937629 8.086905 5.700831 41 42 43 44 45 41 H 0.000000 42 H 4.287693 0.000000 43 H 4.950553 2.519190 0.000000 44 H 4.471390 5.979405 4.534666 0.000000 45 H 4.538843 7.175903 6.085573 1.772361 0.000000 46 H 3.518029 6.438071 6.084754 4.762065 4.408653 47 H 4.912242 6.911893 6.008873 4.910517 4.851399 48 H 3.563476 5.174665 4.577222 4.425565 4.754895 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774316 1.771404 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321119 0.0729813 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5283826665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4859286347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000067 0.000002 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1283 225. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1365 733. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000001218 0.000002234 0.000001510 2 9 0.000000166 0.000001275 0.000001017 3 9 -0.000000472 -0.000000421 -0.000000577 4 8 0.000000627 -0.000000693 0.000000757 5 7 0.000004240 0.000001535 -0.000001980 6 7 0.000002417 -0.000001376 0.000000052 7 7 0.000000917 -0.000002421 0.000001028 8 7 0.000002667 -0.000001103 0.000002177 9 7 0.000000728 -0.000003632 -0.000000513 10 6 0.000002964 -0.000001345 0.000001000 11 6 -0.000000645 0.000000570 -0.000001734 12 6 -0.000001785 0.000000325 0.000001494 13 6 0.000000092 -0.000000714 0.000000650 14 6 -0.000001492 0.000000678 0.000000017 15 6 -0.000000842 0.000000966 0.000001148 16 6 -0.000004336 0.000001453 0.000000139 17 6 0.000000124 0.000000660 -0.000001992 18 6 -0.000000214 0.000000772 0.000000390 19 6 0.000000494 -0.000002444 -0.000002035 20 6 0.000000210 -0.000000652 -0.000000475 21 6 -0.000000718 -0.000000898 -0.000001098 22 6 0.000000571 -0.000001241 0.000000849 23 6 -0.000002224 -0.000001300 -0.000001811 24 6 0.000000247 -0.000001932 -0.000002159 25 6 -0.000000532 0.000000521 -0.000000792 26 6 -0.000000385 0.000001575 0.000000389 27 6 0.000000708 0.000000902 -0.000002197 28 6 -0.000002588 0.000000451 0.000000984 29 6 0.000000175 0.000000771 0.000000917 30 6 0.000000357 0.000001914 -0.000000672 31 6 -0.000001506 0.000001952 0.000001027 32 1 0.000001783 -0.000002351 -0.000000427 33 1 0.000001579 -0.000000409 0.000000980 34 1 -0.000000471 -0.000000069 0.000000313 35 1 0.000000163 0.000001679 0.000000575 36 1 0.000000386 0.000000554 0.000001194 37 1 0.000000790 -0.000000137 -0.000000011 38 1 0.000000878 -0.000001061 -0.000000604 39 1 -0.000001040 -0.000002248 -0.000001630 40 1 -0.000001119 -0.000001330 -0.000000649 41 1 -0.000001113 -0.000000555 -0.000000739 42 1 -0.000000859 0.000000982 0.000000416 43 1 0.000000067 0.000001758 0.000001149 44 1 0.000001594 0.000000642 0.000001396 45 1 0.000001126 0.000000164 0.000000379 46 1 -0.000001853 0.000000627 -0.000000408 47 1 -0.000001476 0.000001621 0.000000270 48 1 -0.000001620 0.000001755 0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004336 RMS 0.000001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002716 RMS 0.000000597 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= 3.46D-10 DEPred=-2.44D-11 R=-1.42D+01 Trust test=-1.42D+01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00071 0.00354 0.00377 0.00529 0.00616 Eigenvalues --- 0.00794 0.00936 0.00997 0.01329 0.01516 Eigenvalues --- 0.01623 0.01796 0.01883 0.01941 0.01999 Eigenvalues --- 0.02106 0.02111 0.02158 0.02171 0.02186 Eigenvalues --- 0.02202 0.02216 0.02253 0.02267 0.02331 Eigenvalues --- 0.02369 0.02468 0.02585 0.02641 0.02752 Eigenvalues --- 0.02899 0.03150 0.03538 0.03971 0.04380 Eigenvalues --- 0.04711 0.04861 0.05138 0.05348 0.05504 Eigenvalues --- 0.05626 0.05761 0.06097 0.06784 0.07239 Eigenvalues --- 0.08205 0.08657 0.08727 0.09004 0.11882 Eigenvalues --- 0.12148 0.13085 0.13306 0.13772 0.14419 Eigenvalues --- 0.14973 0.15455 0.15548 0.15667 0.15860 Eigenvalues --- 0.15913 0.15962 0.16024 0.16177 0.16459 Eigenvalues --- 0.17316 0.18129 0.19432 0.19867 0.20616 Eigenvalues --- 0.21278 0.21609 0.21956 0.22182 0.22588 Eigenvalues --- 0.23185 0.23325 0.23800 0.23845 0.24515 Eigenvalues --- 0.25091 0.25253 0.26441 0.26861 0.27607 Eigenvalues --- 0.28576 0.29185 0.29964 0.30637 0.31507 Eigenvalues --- 0.32168 0.32901 0.33264 0.34092 0.34492 Eigenvalues --- 0.34650 0.34918 0.35013 0.35336 0.35465 Eigenvalues --- 0.35541 0.35590 0.35627 0.35687 0.35776 Eigenvalues --- 0.35881 0.36037 0.36261 0.36693 0.37359 Eigenvalues --- 0.37751 0.38351 0.39919 0.41028 0.41569 Eigenvalues --- 0.43235 0.43681 0.43901 0.44242 0.45984 Eigenvalues --- 0.46373 0.46777 0.46850 0.47605 0.48098 Eigenvalues --- 0.48672 0.49314 0.50029 0.50526 0.50965 Eigenvalues --- 0.51909 0.53481 0.54921 0.55504 0.60256 Eigenvalues --- 0.61123 0.68098 1.27741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 123 122 121 120 119 RFO step: Lambda=-1.70148675D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04021 0.38832 0.00971 0.57718 -0.01541 Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 -0.00001 0.00000 -0.00001 3.27641 R2 3.24710 0.00000 0.00000 0.00000 -0.00001 3.24709 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00001 2.54006 R5 2.65275 0.00000 0.00000 0.00001 0.00001 2.65276 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73449 0.00000 0.00001 0.00000 0.00001 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00001 2.49619 R13 2.46167 0.00000 0.00001 0.00000 0.00001 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00000 0.00000 0.00000 2.95544 R22 2.88414 0.00000 0.00001 -0.00001 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00001 0.00000 0.00001 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 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D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.486067D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992426 7.926247 6.674471 2 9 0 -2.012808 10.810212 2.836209 3 9 0 2.405666 9.478092 -0.005490 4 8 0 1.073158 8.394345 4.464427 5 7 0 1.118393 11.165207 5.087059 6 7 0 2.145399 10.901985 5.926409 7 7 0 2.710405 12.537571 4.470287 8 7 0 -0.510275 7.358268 6.485309 9 7 0 3.788272 4.284559 11.982200 10 6 0 3.071129 11.749459 5.517603 11 6 0 1.475786 12.135526 4.227538 12 6 0 -0.105444 10.395140 5.143031 13 6 0 -0.065143 9.168722 4.190193 14 6 0 -1.364590 8.317180 4.369817 15 6 0 -1.370801 7.101482 3.431845 16 6 0 -1.497895 7.857768 5.798256 17 6 0 -2.208675 7.236041 8.038973 18 6 0 -0.890099 7.008173 7.764554 19 6 0 2.997588 4.747251 11.271082 20 6 0 0.110571 6.431330 8.681485 21 6 0 -0.107814 6.401558 10.064131 22 6 0 0.833091 5.847178 10.916914 23 6 0 2.017929 5.319332 10.391290 24 6 0 2.251968 5.351898 9.012400 25 6 0 1.301730 5.905093 8.168329 26 6 0 0.058991 9.653602 2.748379 27 6 0 1.184423 9.329537 1.992910 28 6 0 1.307912 9.805450 0.697711 29 6 0 0.345552 10.605355 0.104149 30 6 0 -0.782878 10.935016 0.846555 31 6 0 -0.904608 10.458187 2.140371 32 1 0 4.038793 11.805457 5.995630 33 1 0 0.814015 12.512984 3.461331 34 1 0 0.913087 7.954406 5.318298 35 1 0 -2.220334 8.953373 4.133340 36 1 0 -2.757007 7.022336 8.944245 37 1 0 -1.011042 6.829420 10.485049 38 1 0 0.658638 5.829523 11.986524 39 1 0 3.171188 4.943583 8.608255 40 1 0 1.477008 5.926954 7.099254 41 1 0 1.959534 8.711321 2.425274 42 1 0 0.477148 10.960364 -0.910687 43 1 0 -1.567722 11.557583 0.433984 44 1 0 -0.945199 11.045653 4.896472 45 1 0 -0.213801 10.059725 6.174859 46 1 0 -0.489608 6.482518 3.612891 47 1 0 -2.265643 6.497500 3.598692 48 1 0 -1.362923 7.423543 2.388151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899915 0.000000 3 F 8.727514 5.419659 0.000000 4 O 4.651063 4.243901 4.788553 0.000000 5 N 5.468964 3.872566 5.517018 2.840315 0.000000 6 N 5.984301 5.181548 6.105951 3.094406 1.352233 7 N 7.658003 5.287979 5.430089 4.454989 2.190501 8 N 2.553322 5.243039 7.424745 2.768516 4.370405 9 N 9.349425 12.644597 13.137317 8.987719 10.100224 10 C 7.260991 5.823956 6.008870 4.044485 2.083241 11 C 6.608360 3.982780 5.083813 3.770233 1.344628 12 C 4.095779 3.021879 5.801199 2.419253 1.447036 13 C 4.035389 2.884643 4.878971 1.403778 2.488188 14 C 2.848527 2.997891 5.891168 2.440804 3.845894 15 C 3.718135 3.810727 5.632517 2.951383 5.044768 16 C 1.733800 4.213762 7.179604 2.945731 4.276671 17 C 1.718288 6.315206 9.541086 4.988936 5.934772 18 C 2.539866 6.324916 8.794098 4.082487 5.337036 19 C 8.192382 11.533024 12.243051 7.958347 9.108439 20 C 3.986411 7.605958 9.487558 4.750114 6.028697 21 C 4.704834 8.678024 10.824967 6.059917 6.997655 22 C 6.079098 9.900942 11.617033 6.941202 7.896204 23 C 6.761242 10.172308 11.204404 6.743590 7.944701 24 C 6.292603 9.280455 9.918238 5.597333 7.105480 25 C 4.975586 7.967300 8.988677 4.468503 6.098904 26 C 5.263943 2.374408 3.622359 2.357770 2.979380 27 C 6.429020 3.622959 2.346722 2.644874 3.598306 28 C 7.599076 4.075524 1.344143 4.029202 4.599047 29 C 7.841482 3.614966 2.350917 4.942671 5.073471 30 C 6.920939 2.342440 3.607689 4.794671 4.652924 31 C 5.597121 1.355071 4.064876 3.684052 3.643540 32 H 8.058978 6.898864 6.640571 4.772342 3.124764 33 H 6.771367 3.358740 4.874707 4.246945 2.133575 34 H 4.134372 4.783018 5.735166 0.973789 3.225657 35 H 2.847536 2.274526 6.229376 3.356967 4.116903 36 H 2.454456 7.225645 10.619873 6.051558 6.860028 37 H 4.432767 8.680726 11.346399 6.560547 7.243745 38 H 6.778232 10.755099 12.655930 7.958146 8.734043 39 H 7.115191 9.726647 9.764446 5.786260 7.437835 40 H 4.914616 7.361968 7.996897 3.632276 5.622884 41 H 6.572208 4.511508 2.587583 2.245947 3.716743 42 H 8.875721 4.501295 2.595321 5.985944 6.035405 43 H 7.359352 2.554867 4.506132 5.764095 5.387048 44 H 4.133172 2.332360 6.141236 3.360039 2.075821 45 H 3.538657 3.866037 6.737702 2.712072 2.044539 46 H 4.209718 4.653204 5.518039 2.611979 5.165889 47 H 3.468422 4.386889 6.610233 3.936383 5.954362 48 H 4.613083 3.477447 4.914565 3.344828 5.238424 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463508 6.423260 0.000000 9 N 9.119318 11.211727 7.625025 0.000000 10 C 1.319966 1.359453 5.748519 9.901012 0.000000 11 C 2.203671 1.320929 5.644834 11.274753 2.087687 12 C 2.436568 3.601610 3.344875 9.963657 3.473485 13 C 3.302293 4.373930 2.956931 9.970919 4.272988 14 C 4.628630 5.867485 2.474808 10.038048 5.724819 15 C 5.747202 6.876458 3.182780 10.375917 6.759055 16 C 4.749450 6.432251 1.302664 8.885525 6.008328 17 C 6.071247 8.064682 2.305076 7.760390 7.389491 18 C 5.268282 7.374963 1.379602 6.862490 6.574185 19 C 8.195884 10.345162 6.482757 1.159721 9.063049 20 C 5.631849 7.859994 2.463302 5.387841 6.859851 21 C 6.515486 8.768358 3.726290 4.831165 7.705624 22 C 7.223460 9.478643 4.871053 3.508519 8.306521 23 C 7.149645 9.361665 5.079937 2.595355 8.136866 24 C 6.351233 8.513216 4.247552 3.509865 7.335763 25 C 5.541382 7.723318 2.868386 4.832663 6.656857 26 C 4.001428 4.279280 4.422359 11.313602 4.597194 27 C 4.343786 4.330993 5.190333 11.489898 4.673237 28 C 5.407684 4.864546 6.541467 12.805160 5.488121 29 C 6.101323 5.328147 7.210771 13.888588 6.167919 30 C 5.863515 5.282296 6.683037 13.752330 6.110269 31 C 4.881964 4.777098 5.351960 12.529900 5.373971 32 H 2.099046 2.151110 6.380540 9.615907 1.080749 33 H 3.231797 2.148231 6.121216 12.213042 3.147346 34 H 3.252170 4.995486 1.934750 8.132776 4.370274 35 H 5.106056 6.105096 3.316688 10.931870 6.142790 36 H 6.942089 8.962517 3.347689 7.717854 8.249530 37 H 6.879688 9.088978 4.065510 5.634819 8.096075 38 H 8.041475 10.281122 5.828103 3.490206 9.094652 39 H 6.614158 8.660470 4.887819 3.492651 7.475432 40 H 5.154924 7.220318 2.524853 5.646465 6.240545 41 H 4.134187 4.402963 4.941112 10.689965 4.475314 42 H 7.037922 6.035719 8.285581 14.891489 6.976698 43 H 6.662117 5.962759 7.441167 14.660997 6.884688 44 H 3.260860 3.971259 4.038610 10.877761 4.124565 45 H 2.517331 4.194791 2.735351 9.115609 3.752060 46 H 5.641570 6.902092 3.003023 9.652803 6.636825 47 H 6.653949 7.874211 3.486373 10.574980 7.729581 48 H 6.076771 6.861529 4.185448 11.332864 6.940305 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343319 1.553585 0.000000 14 C 4.761065 2.549750 1.563954 0.000000 15 C 5.837618 3.921412 2.559945 1.535498 0.000000 16 C 5.441429 2.967575 2.521358 1.506409 2.487574 17 C 7.218535 4.773885 4.810727 3.917148 4.684631 18 C 6.663156 4.354264 4.257298 3.669180 4.360292 19 C 10.320562 8.892720 8.892059 8.910693 9.277870 20 C 7.364734 5.317811 5.262689 4.931837 5.495661 21 C 8.333787 6.337660 6.493240 6.137941 6.787655 22 C 9.203485 7.409625 7.555677 7.334521 7.902954 23 C 9.205773 7.603733 7.590164 7.529055 7.943137 24 C 8.337564 6.779653 6.571973 6.589838 6.879542 25 C 7.374173 5.594023 5.324020 5.230309 5.568488 26 C 3.217943 2.512225 1.526219 2.538044 3.004122 27 C 3.598892 3.566865 2.532850 3.629328 3.682925 28 C 4.232861 4.701720 3.806328 4.779286 4.686409 29 C 4.541055 5.063390 4.350671 5.133834 5.128017 30 C 4.239556 4.382932 3.849007 4.427734 4.661047 31 C 3.582736 3.107829 2.563044 3.125047 3.626667 32 H 3.131150 4.459889 5.201371 6.633844 7.613414 33 H 1.080504 2.856358 3.533871 4.814191 5.835978 34 H 4.357539 2.650530 1.924608 2.493800 3.082585 35 H 4.878142 2.751533 2.166670 1.092228 2.154833 36 H 8.143008 5.732001 5.869763 4.953871 5.684575 37 H 8.572953 6.486265 6.781761 6.303531 7.067612 38 H 10.031713 8.262087 8.512161 8.264147 8.883639 39 H 8.590059 7.243174 6.917001 7.065324 7.216746 40 H 6.840549 5.127928 4.620597 4.608436 4.789511 41 H 3.899660 3.805993 2.724605 3.871226 3.833523 42 H 5.364665 6.107896 5.433511 6.185640 6.096185 43 H 4.897755 5.066029 4.698245 5.102181 5.374271 44 H 2.737967 1.090481 2.190023 2.810305 4.228801 45 H 3.309942 1.090374 2.180570 2.760246 4.196901 46 H 6.016398 4.218711 2.780133 2.168990 1.091968 47 H 6.795665 4.716253 3.511054 2.172042 1.092416 48 H 5.800379 4.242760 2.824401 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431577 0.000000 18 C 2.226557 1.365969 0.000000 19 C 7.735406 6.614059 5.702773 0.000000 20 C 3.596512 2.537574 1.474737 4.228120 0.000000 21 C 4.717050 3.035003 2.503599 3.719810 1.400103 22 C 5.972992 4.411783 3.775536 2.453634 2.420829 23 C 6.316695 5.203013 4.267148 1.435634 2.792487 24 C 5.538193 4.939118 3.764698 2.454219 2.420797 25 C 4.155489 3.756475 2.486752 3.720699 1.399684 26 C 3.866609 6.243180 5.749876 10.263727 6.751847 27 C 4.882786 7.242287 6.557763 10.505684 7.368161 28 C 6.138532 8.535946 7.911781 11.842152 8.749798 29 C 6.585620 8.990984 8.552681 12.886080 9.541928 30 C 5.873674 8.212563 7.955521 12.698469 9.081166 31 C 4.527062 6.846628 6.598048 11.454772 7.748054 32 H 6.802802 8.005352 7.101901 8.873149 7.178160 33 H 5.698876 7.611675 7.191987 11.227948 8.045580 34 H 2.460190 4.202800 3.182925 7.075777 3.778203 35 H 2.119957 4.266537 4.328862 9.791095 5.699074 36 H 3.490065 1.079748 2.208442 6.611017 2.939615 37 H 4.822920 2.753717 2.729043 4.585018 2.160865 38 H 6.859961 5.077690 4.648960 2.674670 3.403797 39 H 6.179717 5.875574 4.633402 2.675692 3.403840 40 H 3.777656 4.022566 2.686048 4.594346 2.150581 41 H 4.905036 7.145910 6.287212 9.748832 6.910659 42 H 7.650936 10.058859 9.630628 13.905067 10.613967 43 H 6.516818 8.770542 8.654107 13.589164 9.854766 44 H 3.358764 5.097532 4.952795 9.790357 6.060772 45 H 2.576692 3.927803 3.506634 8.031618 4.421950 46 H 2.771963 4.807618 4.203928 8.591832 5.104261 47 H 2.697749 4.501643 4.416709 9.467341 5.611199 48 H 3.440289 5.716839 5.413114 10.251003 6.539245 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407702 1.399551 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413992 2.788852 2.407822 1.386157 0.000000 26 C 8.007736 9.045057 9.002078 7.908967 6.706085 27 C 8.682601 9.585829 9.343943 8.138459 7.062322 28 C 10.065813 10.969297 10.704898 9.479421 8.427512 29 C 10.820291 11.823444 11.686066 10.516186 9.382843 30 C 10.294254 11.397789 11.422889 10.347102 9.124369 31 C 8.937399 10.065223 10.150207 9.124853 7.869871 32 H 7.934051 8.366400 8.091695 7.344526 6.857582 33 H 9.044129 10.000953 10.060933 9.174052 8.127603 34 H 5.096716 5.982584 5.822331 4.712965 3.531771 35 H 6.793290 8.061559 8.386362 7.535074 6.162637 36 H 2.942403 4.261599 5.272018 5.280610 4.280611 37 H 1.084462 2.133573 3.385826 3.872854 3.401542 38 H 2.147153 1.083887 2.157020 3.407673 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147768 40 H 3.395204 3.872406 3.391062 2.142751 1.083570 41 H 8.243851 9.032173 8.658314 7.400099 6.425754 42 H 11.898384 12.890443 12.725169 11.535707 10.424214 43 H 11.020692 12.176389 12.284975 11.255655 10.000225 44 H 6.998109 8.150594 8.471358 7.718911 6.494544 45 H 5.340398 6.428734 6.725342 6.024557 4.850951 46 H 6.463035 7.449963 7.320344 6.160295 4.928928 47 H 6.816696 7.973798 8.116431 7.143490 5.827408 48 H 7.844771 8.946911 8.939133 7.825588 6.543434 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405847 1.385382 0.000000 29 C 2.824872 2.428751 1.385027 0.000000 30 C 2.442888 2.786030 2.381066 1.390394 0.000000 31 C 1.394831 2.379001 2.720768 2.393901 1.384249 32 H 5.569016 5.504487 6.286946 7.056190 7.107683 33 H 3.042108 3.525307 3.900291 3.889624 3.446318 34 H 3.197066 3.608714 4.993203 5.876817 5.635319 35 H 2.757492 4.039222 4.997809 5.054423 4.098310 36 H 7.296723 8.317398 9.605968 10.030513 9.207543 37 H 8.305242 9.120696 10.489342 11.129291 10.478958 38 H 10.016310 10.601834 11.986111 12.810052 12.338677 39 H 8.136842 8.182092 9.470283 10.599986 10.572412 40 H 5.901592 6.143120 7.486726 8.491120 8.323702 41 H 2.145776 1.081632 2.146207 3.402928 3.867557 42 H 3.907845 3.404513 2.147310 1.083163 2.162454 43 H 3.409951 3.868945 3.377690 2.162440 1.083413 44 H 2.749637 3.988861 4.923840 4.982596 4.054679 45 H 3.461230 4.469553 5.690291 6.120793 5.429624 46 H 3.332283 3.678618 4.771920 5.477823 5.250081 47 H 4.010977 4.743619 5.668202 5.992048 5.428111 48 H 2.669226 3.205932 3.957831 4.273111 3.878584 31 32 33 34 35 31 C 0.000000 32 H 6.412126 0.000000 33 H 2.986769 4.162026 0.000000 34 H 4.435330 5.005937 4.923289 0.000000 35 H 2.822680 7.125951 4.725431 3.495768 0.000000 36 H 7.844052 8.817906 8.541766 5.242694 5.211692 37 H 9.100161 8.391463 9.217720 5.627005 6.805717 38 H 10.991588 9.111972 10.833823 7.003222 8.928574 39 H 9.426372 7.393501 9.452138 4.998789 8.072905 40 H 7.127039 6.506729 7.553134 2.756877 5.623717 41 H 3.366901 5.161825 4.103446 3.168211 4.521878 42 H 3.386796 7.816438 4.651735 6.930085 6.061900 43 H 2.135450 7.901035 3.968663 6.556967 4.570891 44 H 2.818307 5.160003 2.703243 3.631387 2.566315 45 H 4.112551 4.600463 3.799753 2.536916 3.068875 46 H 4.259869 7.383599 6.171622 2.653756 3.061275 47 H 4.434654 8.582868 6.759379 3.896658 2.513805 48 H 3.079045 7.835407 5.638544 3.748039 2.474110 36 37 38 39 40 36 H 0.000000 37 H 2.336598 0.000000 38 H 4.727039 2.458058 0.000000 39 H 6.291073 4.956792 4.302383 0.000000 40 H 4.746656 4.297493 4.956272 2.472722 0.000000 41 H 8.221643 8.793512 10.070481 7.341200 5.461833 42 H 11.094481 12.212380 13.881517 11.578850 9.512838 43 H 9.716348 11.121571 13.085432 11.533472 9.241222 44 H 5.987837 7.000940 8.947019 8.243618 6.076217 45 H 4.833542 5.445016 7.240940 6.599581 4.559949 46 H 5.818577 6.900637 8.477181 6.381490 4.041157 47 H 5.393685 7.007576 8.908049 7.554437 5.156248 48 H 6.714671 8.126289 9.937624 8.086907 5.700831 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950553 2.519187 0.000000 44 H 4.471398 5.979418 4.534689 0.000000 45 H 4.538829 7.175899 6.085584 1.772363 0.000000 46 H 3.517995 6.438049 6.084740 4.762073 4.408646 47 H 4.912232 6.911914 6.008902 4.910550 4.851406 48 H 3.563491 5.174679 4.577226 4.425590 4.754903 46 47 48 46 H 0.000000 47 H 1.776155 0.000000 48 H 1.774315 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321112 0.0729817 0.0655297 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5294288806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4869748191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000015 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3672 3671. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3660 3658. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000354 0.000001782 0.000000319 2 9 -0.000000067 0.000001941 0.000000871 3 9 -0.000002140 0.000000210 0.000000226 4 8 -0.000000814 0.000001010 -0.000001075 5 7 -0.000000154 -0.000000754 -0.000000092 6 7 0.000000052 -0.000001859 -0.000000901 7 7 -0.000000240 -0.000001447 -0.000000465 8 7 -0.000000980 0.000000371 0.000000921 9 7 0.000000651 -0.000002771 -0.000001649 10 6 0.000003180 0.000000158 -0.000000618 11 6 0.000004057 -0.000000280 0.000001044 12 6 0.000001286 0.000000758 0.000001565 13 6 0.000001261 -0.000001224 0.000001262 14 6 -0.000000677 0.000001509 0.000000330 15 6 -0.000002125 0.000001585 -0.000000302 16 6 -0.000000944 0.000000419 -0.000000887 17 6 0.000000010 0.000000675 0.000001386 18 6 0.000001262 -0.000000580 0.000001030 19 6 -0.000001514 -0.000003158 -0.000001426 20 6 -0.000000030 -0.000000593 -0.000000467 21 6 0.000000056 -0.000000187 -0.000000960 22 6 -0.000000121 -0.000001272 -0.000000545 23 6 0.000001445 -0.000001718 -0.000001032 24 6 -0.000000639 -0.000001258 -0.000001352 25 6 -0.000001609 -0.000000962 -0.000000830 26 6 -0.000000198 0.000000788 0.000000428 27 6 -0.000000619 -0.000000600 -0.000000420 28 6 0.000000637 0.000000312 -0.000001517 29 6 -0.000000989 0.000001102 0.000000735 30 6 -0.000000574 0.000001068 0.000001718 31 6 0.000000139 0.000002192 -0.000001147 32 1 0.000002216 -0.000002053 -0.000000414 33 1 0.000001865 -0.000000523 0.000001236 34 1 -0.000000125 -0.000000091 -0.000000545 35 1 -0.000000237 0.000001517 0.000001040 36 1 0.000000268 0.000001103 0.000000901 37 1 0.000000845 -0.000000155 0.000000065 38 1 0.000000632 -0.000001439 -0.000000312 39 1 -0.000000882 -0.000002113 -0.000001484 40 1 -0.000000857 -0.000000753 -0.000000869 41 1 -0.000000690 -0.000000212 -0.000000205 42 1 -0.000000592 0.000000965 0.000000506 43 1 0.000000180 0.000001804 0.000001318 44 1 0.000000982 0.000000100 0.000000822 45 1 0.000000719 0.000000795 0.000000556 46 1 -0.000001144 0.000000634 0.000000222 47 1 -0.000001695 0.000001792 0.000000382 48 1 -0.000001441 0.000001410 0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004057 RMS 0.000001166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001748 RMS 0.000000431 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= -2.66D-10 DEPred=-2.49D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00233 0.00352 0.00484 0.00626 0.00838 Eigenvalues --- 0.00885 0.00966 0.01206 0.01517 0.01581 Eigenvalues --- 0.01621 0.01798 0.01910 0.01968 0.02007 Eigenvalues --- 0.02121 0.02153 0.02164 0.02176 0.02199 Eigenvalues --- 0.02211 0.02230 0.02261 0.02288 0.02354 Eigenvalues --- 0.02432 0.02519 0.02630 0.02746 0.02778 Eigenvalues --- 0.03018 0.03440 0.03705 0.04411 0.04501 Eigenvalues --- 0.04751 0.05149 0.05367 0.05519 0.05612 Eigenvalues --- 0.05781 0.05809 0.06045 0.06944 0.07177 Eigenvalues --- 0.08228 0.08786 0.08990 0.09196 0.12155 Eigenvalues --- 0.12538 0.13515 0.13601 0.13834 0.14409 Eigenvalues --- 0.15115 0.15462 0.15597 0.15664 0.15900 Eigenvalues --- 0.15939 0.15980 0.16048 0.16206 0.16546 Eigenvalues --- 0.18146 0.18395 0.19663 0.20170 0.20806 Eigenvalues --- 0.21604 0.21626 0.22069 0.22326 0.22828 Eigenvalues --- 0.23193 0.23353 0.23810 0.23957 0.24831 Eigenvalues --- 0.25089 0.25429 0.26905 0.26994 0.28048 Eigenvalues --- 0.28776 0.29412 0.30373 0.31203 0.32040 Eigenvalues --- 0.32446 0.33210 0.33603 0.34267 0.34527 Eigenvalues --- 0.34701 0.35001 0.35115 0.35367 0.35506 Eigenvalues --- 0.35557 0.35565 0.35648 0.35724 0.35816 Eigenvalues --- 0.36014 0.36153 0.36352 0.36874 0.37227 Eigenvalues --- 0.38042 0.38156 0.40899 0.41822 0.42882 Eigenvalues --- 0.43278 0.44047 0.44067 0.45159 0.45779 Eigenvalues --- 0.46733 0.46925 0.47309 0.47708 0.47935 Eigenvalues --- 0.48813 0.49264 0.50317 0.50771 0.50890 Eigenvalues --- 0.53021 0.53889 0.54795 0.56756 0.60677 Eigenvalues --- 0.62277 0.67908 1.27855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 124 123 122 121 120 RFO step: Lambda=-8.96910901D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.10888 0.04902 0.50908 0.00789 0.32513 Iteration 1 RMS(Cart)= 0.00002689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24709 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65276 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04186 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93585 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95544 0.00000 0.00000 0.00000 0.00000 2.95545 R22 2.88414 0.00000 0.00001 0.00000 0.00001 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86212 0.00000 0.00000 0.00000 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2.04237 D51 -1.06649 0.00000 0.00000 0.00000 0.00000 -1.06648 D52 -2.13189 0.00000 0.00000 0.00000 0.00000 -2.13190 D53 1.04243 0.00000 0.00000 0.00000 0.00000 1.04243 D54 1.00570 0.00000 0.00002 0.00000 0.00003 1.00573 D55 3.10256 0.00000 0.00002 0.00000 0.00002 3.10258 D56 -1.08945 0.00000 0.00002 0.00000 0.00003 -1.08943 D57 -1.13283 0.00000 0.00002 0.00000 0.00002 -1.13280 D58 0.96403 0.00000 0.00002 0.00000 0.00002 0.96405 D59 3.05520 0.00000 0.00002 0.00000 0.00003 3.05523 D60 3.08362 0.00000 0.00002 0.00000 0.00002 3.08364 D61 -1.10271 0.00000 0.00002 0.00000 0.00002 -1.10268 D62 0.98847 0.00000 0.00002 0.00000 0.00003 0.98849 D63 2.36885 0.00000 -0.00002 0.00000 -0.00002 2.36883 D64 -0.78776 0.00000 0.00000 0.00000 0.00000 -0.78776 D65 -1.76580 0.00000 -0.00002 0.00000 -0.00002 -1.76582 D66 1.36077 0.00000 0.00000 0.00000 0.00000 1.36077 D67 0.30884 0.00000 -0.00002 0.00000 -0.00002 0.30883 D68 -2.84777 0.00000 0.00000 0.00000 0.00000 -2.84777 D69 -0.01464 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 0.00000 0.00000 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00319 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10910 0.00000 0.00001 0.00000 0.00001 -3.10909 D102 0.02650 0.00000 0.00000 0.00000 0.00000 0.02650 D103 0.00151 0.00000 0.00001 0.00000 0.00001 0.00152 D104 3.13711 0.00000 0.00000 0.00000 -0.00001 3.13711 D105 -0.02296 0.00000 -0.00001 0.00000 -0.00001 -0.02297 D106 3.10792 0.00000 -0.00001 0.00000 -0.00001 3.10791 D107 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00400 0.00000 0.00001 0.00000 0.00001 0.00401 D112 -3.13568 0.00000 0.00001 0.00000 0.00001 -3.13567 D113 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14020 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D122 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.204475D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992425 7.926251 6.674472 2 9 0 -2.012819 10.810200 2.836195 3 9 0 2.405686 9.478123 -0.005474 4 8 0 1.073157 8.394345 4.464422 5 7 0 1.118379 11.165197 5.087066 6 7 0 2.145379 10.901978 5.926423 7 7 0 2.710395 12.537559 4.470300 8 7 0 -0.510282 7.358253 6.485304 9 7 0 3.788292 4.284573 11.982186 10 6 0 3.071112 11.749454 5.517623 11 6 0 1.475781 12.135510 4.227543 12 6 0 -0.105457 10.395131 5.143032 13 6 0 -0.065147 9.168712 4.190192 14 6 0 -1.364594 8.317167 4.369810 15 6 0 -1.370800 7.101472 3.431834 16 6 0 -1.497901 7.857751 5.798249 17 6 0 -2.208673 7.236054 8.038980 18 6 0 -0.890100 7.008172 7.764555 19 6 0 2.997596 4.747253 11.271074 20 6 0 0.110572 6.431331 8.681484 21 6 0 -0.107790 6.401601 10.064135 22 6 0 0.833118 5.847220 10.916915 23 6 0 2.017936 5.319336 10.391284 24 6 0 2.251951 5.351863 9.012389 25 6 0 1.301709 5.905055 8.168321 26 6 0 0.058988 9.653600 2.748378 27 6 0 1.184426 9.329543 1.992913 28 6 0 1.307925 9.805468 0.697719 29 6 0 0.345567 10.605375 0.104157 30 6 0 -0.782872 10.935023 0.846556 31 6 0 -0.904611 10.458185 2.140366 32 1 0 4.038773 11.805453 5.995657 33 1 0 0.814016 12.512960 3.461328 34 1 0 0.913093 7.954404 5.318293 35 1 0 -2.220338 8.953361 4.133334 36 1 0 -2.757001 7.022366 8.944258 37 1 0 -1.011000 6.829496 10.485057 38 1 0 0.658682 5.829594 11.986529 39 1 0 3.171155 4.943518 8.608239 40 1 0 1.476968 5.926887 7.099242 41 1 0 1.959538 8.711331 2.425281 42 1 0 0.477171 10.960394 -0.910674 43 1 0 -1.567714 11.557591 0.433984 44 1 0 -0.945214 11.045638 4.896462 45 1 0 -0.213825 10.059722 6.174861 46 1 0 -0.489618 6.482498 3.612900 47 1 0 -2.265654 6.497501 3.598659 48 1 0 -1.362894 7.423536 2.388142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899914 0.000000 3 F 8.727519 5.419659 0.000000 4 O 4.651064 4.243905 4.788546 0.000000 5 N 5.468943 3.872576 5.517005 2.840308 0.000000 6 N 5.984276 5.181558 6.105942 3.094403 1.352232 7 N 7.657983 5.287989 5.430060 4.454976 2.190501 8 N 2.553320 5.243048 7.424750 2.768525 4.370403 9 N 9.349427 12.644598 13.137297 8.987712 10.100203 10 C 7.260969 5.823969 6.008855 4.044480 2.083243 11 C 6.608343 3.982791 5.083785 3.770217 1.344628 12 C 4.095761 3.021888 5.801194 2.419254 1.447035 13 C 4.035383 2.884652 4.878972 1.403775 2.488186 14 C 2.848529 2.997897 5.891175 2.440807 3.845892 15 C 3.718149 3.810727 5.632531 2.951387 5.044766 16 C 1.733800 4.213770 7.179610 2.945738 4.276669 17 C 1.718290 6.315208 9.541091 4.988939 5.934747 18 C 2.539867 6.324923 8.794101 4.082491 5.337020 19 C 8.192383 11.533030 12.243040 7.958345 9.108425 20 C 3.986411 7.605964 9.487557 4.750117 6.028681 21 C 4.704837 8.678018 10.824951 6.059905 6.997610 22 C 6.079101 9.900938 11.617014 6.941191 7.896163 23 C 6.761244 10.172313 11.204394 6.743588 7.944685 24 C 6.292600 9.280468 9.918241 5.597344 7.105490 25 C 4.975581 7.967315 8.988687 4.468520 6.098920 26 C 5.263941 2.374410 3.622359 2.357768 2.979379 27 C 6.429021 3.622961 2.346722 2.644869 3.598301 28 C 7.599082 4.075526 1.344141 4.029198 4.599039 29 C 7.841488 3.614965 2.350916 4.942666 5.073462 30 C 6.920943 2.342438 3.607688 4.794669 4.652920 31 C 5.597122 1.355072 4.064876 3.684052 3.643541 32 H 8.058955 6.898877 6.640558 4.772339 3.124767 33 H 6.771351 3.358747 4.874665 4.246921 2.133571 34 H 4.134379 4.783027 5.735159 0.973789 3.225647 35 H 2.847535 2.274530 6.229382 3.356968 4.116899 36 H 2.454458 7.225644 10.619877 6.051560 6.859996 37 H 4.432773 8.680711 11.346374 6.560527 7.243677 38 H 6.778237 10.755090 12.655904 7.958130 8.733989 39 H 7.115186 9.726667 9.764458 5.786279 7.437865 40 H 4.914607 7.361992 7.996923 3.632311 5.622928 41 H 6.572208 4.511510 2.587583 2.245940 3.716733 42 H 8.875729 4.501293 2.595320 5.985939 6.035394 43 H 7.359356 2.554864 4.506132 5.764092 5.387044 44 H 4.133155 2.332362 6.141222 3.360036 2.075823 45 H 3.538634 3.866043 6.737703 2.712086 2.044539 46 H 4.209714 4.653216 5.518078 2.611994 5.165897 47 H 3.468450 4.386872 6.610242 3.936397 5.954361 48 H 4.613104 3.477449 4.914562 3.344810 5.238409 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463504 6.423256 0.000000 9 N 9.119292 11.211694 7.625022 0.000000 10 C 1.319968 1.359453 5.748516 9.900978 0.000000 11 C 2.203669 1.320927 5.644831 11.274725 2.087685 12 C 2.436567 3.601610 3.344877 9.963646 3.473486 13 C 3.302292 4.373926 2.956932 9.970907 4.272988 14 C 4.628628 5.867482 2.474809 10.038044 5.724820 15 C 5.747202 6.876454 3.182783 10.375918 6.759056 16 C 4.749446 6.432248 1.302665 8.885524 6.008326 17 C 6.071216 8.064655 2.305075 7.760394 7.389462 18 C 5.268262 7.374944 1.379602 6.862489 6.574166 19 C 8.195866 10.345138 6.482756 1.159722 9.063025 20 C 5.631828 7.859973 2.463301 5.387842 6.859829 21 C 6.515430 8.768303 3.726286 4.831168 7.705564 22 C 7.223408 9.478590 4.871049 3.508522 8.306464 23 C 7.149624 9.361640 5.079936 2.595355 8.136840 24 C 6.351246 8.513224 4.247551 3.509864 7.335774 25 C 5.541401 7.723333 2.868387 4.832663 6.656875 26 C 4.001430 4.279276 4.422364 11.313593 4.597197 27 C 4.343786 4.330981 5.190337 11.489884 4.673236 28 C 5.407680 4.864526 6.541474 12.805144 5.488113 29 C 6.101317 5.328129 7.210777 13.888573 6.167911 30 C 5.863514 5.282287 6.683044 13.752320 6.110267 31 C 4.881968 4.777097 5.351968 12.529894 5.373976 32 H 2.099048 2.151112 6.380537 9.615868 1.080750 33 H 3.231792 2.148228 6.121209 12.213013 3.147344 34 H 3.252160 4.995468 1.934763 8.132768 4.370262 35 H 5.106052 6.105093 3.316689 10.931866 6.142788 36 H 6.942050 8.962482 3.347689 7.717861 8.249491 37 H 6.879606 9.088898 4.065504 5.634823 8.095988 38 H 8.041407 10.281051 5.828100 3.490211 9.094575 39 H 6.614197 8.660503 4.887819 3.492648 7.475472 40 H 5.154979 7.220364 2.524855 5.646465 6.240601 41 H 4.134182 4.402944 4.941115 10.689947 4.475307 42 H 7.037913 6.035696 8.285588 14.891473 6.976687 43 H 6.662114 5.962751 7.441175 14.660988 6.884687 44 H 3.260862 3.971262 4.038613 10.877756 4.124570 45 H 2.517332 4.194791 2.735361 9.115609 3.752062 46 H 5.641578 6.902100 3.003012 9.652790 6.636837 47 H 6.653954 7.874206 3.486394 10.575010 7.729586 48 H 6.076756 6.861509 4.185445 11.332850 6.940290 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343314 1.553586 0.000000 14 C 4.761062 2.549751 1.563954 0.000000 15 C 5.837612 3.921413 2.559945 1.535497 0.000000 16 C 5.441427 2.967575 2.521358 1.506410 2.487575 17 C 7.218512 4.773866 4.810721 3.917152 4.684649 18 C 6.663140 4.354255 4.257294 3.669183 4.360304 19 C 10.320543 8.892714 8.892052 8.910692 9.277872 20 C 7.364716 5.317802 5.262683 4.931838 5.495669 21 C 8.333739 6.337629 6.493221 6.137938 6.787667 22 C 9.203440 7.409598 7.555660 7.334518 7.902964 23 C 9.205752 7.603726 7.590157 7.529054 7.943141 24 C 8.337569 6.779664 6.571976 6.589838 6.879539 25 C 7.374185 5.594039 5.324027 5.230310 5.568485 26 C 3.217936 2.512225 1.526222 2.538046 3.004124 27 C 3.598876 3.566864 2.532851 3.629332 3.682930 28 C 4.232839 4.701718 3.806331 4.779294 4.686422 29 C 4.541036 5.063386 4.350674 5.133842 5.128029 30 C 4.239547 4.382931 3.849011 4.427741 4.661056 31 C 3.582735 3.107832 2.563050 3.125054 3.626671 32 H 3.131149 4.459891 5.201372 6.633845 7.613417 33 H 1.080503 2.856354 3.533859 4.814183 5.835965 34 H 4.357523 2.650530 1.924607 2.493807 3.082594 35 H 4.878140 2.751529 2.166669 1.092228 2.154833 36 H 8.142978 5.731976 5.869755 4.953876 5.684596 37 H 8.572884 6.486215 6.781732 6.303526 7.067629 38 H 10.031654 8.262051 8.512139 8.264143 8.883652 39 H 8.590084 7.243199 6.917012 7.065324 7.216737 40 H 6.840589 5.127965 4.620619 4.608439 4.789500 41 H 3.899638 3.805989 2.724603 3.871229 3.833530 42 H 5.364643 6.107891 5.433513 6.185650 6.096200 43 H 4.897748 5.066028 4.698249 5.102189 5.374279 44 H 2.737972 1.090480 2.190019 2.810302 4.228795 45 H 3.309941 1.090374 2.180577 2.760249 4.196908 46 H 6.016405 4.218718 2.780142 2.168988 1.091969 47 H 6.795658 4.716254 3.511055 2.172042 1.092416 48 H 5.800360 4.242751 2.824389 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226560 1.365970 0.000000 19 C 7.735406 6.614061 5.702772 0.000000 20 C 3.596513 2.537575 1.474736 4.228121 0.000000 21 C 4.717050 3.035008 2.503598 3.719811 1.400103 22 C 5.972992 4.411787 3.775535 2.453635 2.420829 23 C 6.316695 5.203015 4.267147 1.435633 2.792488 24 C 5.538192 4.939116 3.764696 2.454220 2.420797 25 C 4.155488 3.756470 2.486749 3.720701 1.399683 26 C 3.866612 6.243178 5.749877 10.263723 6.751846 27 C 4.882789 7.242288 6.557764 10.505677 7.368160 28 C 6.138539 8.535951 7.911785 11.842144 8.749798 29 C 6.585627 8.990988 8.552686 12.886073 9.541928 30 C 5.873682 8.212566 7.955525 12.698465 9.081167 31 C 4.527069 6.846630 6.598053 11.454771 7.748056 32 H 6.802800 8.005320 7.101880 8.873120 7.178135 33 H 5.698871 7.611654 7.191972 11.227928 8.045562 34 H 2.460202 4.202807 3.182932 7.075774 3.778207 35 H 2.119957 4.266538 4.328863 9.791094 5.699074 36 H 3.490068 1.079748 2.208443 6.611021 2.939617 37 H 4.822920 2.753725 2.729042 4.585019 2.160864 38 H 6.859962 5.077696 4.648960 2.674669 3.403797 39 H 6.179716 5.875570 4.633400 2.675694 3.403840 40 H 3.777654 4.022559 2.686044 4.594348 2.150580 41 H 4.905038 7.145910 6.287212 9.748822 6.910655 42 H 7.650944 10.058865 9.630633 13.905059 10.613967 43 H 6.516826 8.770545 8.654111 13.589161 9.854767 44 H 3.358766 5.097517 4.952790 9.790357 6.060768 45 H 2.576696 3.927780 3.506627 8.031621 4.421947 46 H 2.771950 4.807617 4.203922 8.591820 5.104252 47 H 2.697762 4.501684 4.416743 9.467371 5.611233 48 H 3.440291 5.716858 5.413121 10.250993 6.539245 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399551 0.000000 24 C 2.788637 2.426043 1.398990 0.000000 25 C 2.413991 2.788852 2.407823 1.386157 0.000000 26 C 8.007721 9.045043 9.002074 7.908974 6.706096 27 C 8.682585 9.585813 9.343936 8.138464 7.062332 28 C 10.065798 10.969282 10.704892 9.479426 8.427524 29 C 10.820277 11.823429 11.686060 10.516191 9.382854 30 C 10.294242 11.397776 11.422886 10.347109 9.124380 31 C 8.937388 10.065213 10.150207 9.124862 7.869884 32 H 7.933985 8.366335 8.091665 7.344537 6.857601 33 H 9.044086 10.000912 10.060912 9.174053 8.127609 34 H 5.096706 5.982574 5.822328 4.712972 3.531786 35 H 6.793286 8.061556 8.386361 7.535074 6.162638 36 H 2.942413 4.261607 5.272022 5.280608 4.280607 37 H 1.084462 2.133574 3.385828 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147768 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243833 9.032154 8.658305 7.400103 6.425763 42 H 11.898370 12.890427 12.725162 11.535712 10.424225 43 H 11.020681 12.176378 12.284972 11.255662 10.000236 44 H 6.998085 8.150575 8.471356 7.718925 6.494561 45 H 5.340369 6.428712 6.725343 6.024579 4.850978 46 H 6.463031 7.449956 7.320333 6.160278 4.928910 47 H 6.816740 7.973840 8.116463 7.143508 5.827425 48 H 7.844775 8.946911 8.939125 7.825573 6.543422 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786030 2.381067 1.390394 0.000000 31 C 1.394832 2.379001 2.720769 2.393900 1.384247 32 H 5.569020 5.504488 6.286940 7.056184 7.107683 33 H 3.042089 3.525278 3.900255 3.889591 3.446298 34 H 3.197065 3.608709 4.993199 5.876814 5.635319 35 H 2.757492 4.039224 4.997817 5.054432 4.098318 36 H 7.296720 8.317398 9.605972 10.030517 9.207544 37 H 8.305217 9.120671 10.489319 11.129268 10.478936 38 H 10.016291 10.601811 11.986088 12.810030 12.338658 39 H 8.136856 8.182105 9.470296 10.599999 10.572426 40 H 5.901616 6.143146 7.486752 8.491143 8.323724 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409950 3.868945 3.377690 2.162440 1.083413 44 H 2.749628 3.988852 4.923830 4.982583 4.054668 45 H 3.461235 4.469559 5.690295 6.120793 5.429623 46 H 3.332304 3.678647 4.771957 5.477857 5.250109 47 H 4.010972 4.743620 5.668207 5.992048 5.428105 48 H 2.669214 3.205917 3.957828 4.273116 3.878589 31 32 33 34 35 31 C 0.000000 32 H 6.412132 0.000000 33 H 2.986757 4.162025 0.000000 34 H 4.435334 5.005925 4.923268 0.000000 35 H 2.822686 7.125950 4.725425 3.495773 0.000000 36 H 7.844052 8.817864 8.541739 5.242701 5.211693 37 H 9.100141 8.391369 9.217658 5.626989 6.805710 38 H 10.991572 9.111885 10.833769 7.003207 8.928569 39 H 9.426388 7.393545 9.452156 4.998802 8.072906 40 H 7.127063 6.506787 7.553163 2.756911 5.623720 41 H 3.366901 5.161821 4.103412 3.168202 4.521879 42 H 3.386795 7.816428 4.651701 6.930082 6.061910 43 H 2.135448 7.901034 3.968649 6.556968 4.570900 44 H 2.818300 5.160007 2.703245 3.631388 2.566307 45 H 4.112555 4.600466 3.799749 2.536931 3.068870 46 H 4.259890 7.383611 6.171621 2.653765 3.061275 47 H 4.434645 8.582875 6.759361 3.896682 2.513797 48 H 3.079044 7.835392 5.638519 3.748029 2.474120 36 37 38 39 40 36 H 0.000000 37 H 2.336617 0.000000 38 H 4.727050 2.458060 0.000000 39 H 6.291069 4.956791 4.302383 0.000000 40 H 4.746647 4.297492 4.956272 2.472722 0.000000 41 H 8.221643 8.793485 10.070456 7.341212 5.461859 42 H 11.094486 12.212357 13.881495 11.578862 9.512861 43 H 9.716349 11.121550 13.085415 11.533485 9.241243 44 H 5.987817 7.000898 8.946991 8.243643 6.076250 45 H 4.833512 5.444964 7.240907 6.599619 4.559999 46 H 5.818580 6.900637 8.477177 6.381468 4.041132 47 H 5.393731 7.007628 8.908097 7.554445 5.156248 48 H 6.714696 8.126300 9.937628 8.086884 5.700810 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471388 5.979404 4.534679 0.000000 45 H 4.538834 7.175897 6.085581 1.772361 0.000000 46 H 3.518025 6.438086 6.084765 4.762074 4.408655 47 H 4.912240 6.911916 6.008893 4.910540 4.851416 48 H 3.563474 5.174687 4.577237 4.425579 4.754901 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321112 0.0729819 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5299409277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4874868337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000034 0.000006 -0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3209 2711. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2706 2641. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 0.000000070 0.000001530 0.000001022 2 9 0.000000271 0.000001783 0.000001122 3 9 -0.000001136 -0.000000107 -0.000000492 4 8 -0.000000282 -0.000000108 -0.000000438 5 7 0.000001013 -0.000000317 0.000000140 6 7 0.000001530 -0.000001085 0.000000034 7 7 0.000001762 -0.000001073 0.000000205 8 7 -0.000000285 0.000000279 -0.000000065 9 7 -0.000000250 -0.000003035 -0.000001849 10 6 0.000001773 -0.000001386 -0.000000516 11 6 0.000001615 -0.000000389 0.000000131 12 6 0.000001002 0.000000241 0.000000470 13 6 -0.000000129 0.000000400 0.000000251 14 6 -0.000000447 0.000001047 0.000000449 15 6 -0.000001529 0.000001231 0.000000329 16 6 -0.000000223 0.000000932 0.000000534 17 6 0.000000130 0.000000874 0.000000529 18 6 -0.000000121 0.000000228 0.000000141 19 6 0.000000041 -0.000002438 -0.000001409 20 6 -0.000000163 -0.000000443 -0.000000373 21 6 0.000000303 -0.000000539 -0.000000245 22 6 0.000000110 -0.000001223 -0.000000539 23 6 -0.000000170 -0.000001809 -0.000001127 24 6 -0.000000547 -0.000001624 -0.000001352 25 6 -0.000000476 -0.000001014 -0.000000830 26 6 -0.000000060 0.000000674 0.000000278 27 6 -0.000000667 0.000000212 -0.000000160 28 6 -0.000000985 0.000000404 -0.000000041 29 6 -0.000000583 0.000000940 0.000000395 30 6 -0.000000118 0.000001413 0.000000645 31 6 0.000000042 0.000001213 0.000000730 32 1 0.000001803 -0.000002045 -0.000000537 33 1 0.000001459 0.000000140 0.000000624 34 1 -0.000000334 -0.000000385 -0.000000167 35 1 -0.000000182 0.000001498 0.000000929 36 1 0.000000283 0.000000941 0.000000751 37 1 0.000000682 -0.000000244 0.000000101 38 1 0.000000626 -0.000001384 -0.000000594 39 1 -0.000000859 -0.000002025 -0.000001521 40 1 -0.000000832 -0.000000849 -0.000000812 41 1 -0.000000837 -0.000000319 -0.000000424 42 1 -0.000000723 0.000001058 0.000000439 43 1 -0.000000014 0.000001908 0.000001161 44 1 0.000001170 0.000000737 0.000000905 45 1 0.000000973 0.000000194 0.000000493 46 1 -0.000001593 0.000000749 -0.000000112 47 1 -0.000001579 0.000001761 0.000000452 48 1 -0.000001534 0.000001452 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003035 RMS 0.000000956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000200 RMS 0.000000062 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= -5.91D-11 DEPred=-1.20D-10 R= 4.91D-01 Trust test= 4.91D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00153 0.00197 0.00294 0.00328 0.00546 Eigenvalues --- 0.00672 0.00937 0.01093 0.01328 0.01516 Eigenvalues --- 0.01697 0.01861 0.01915 0.01925 0.01993 Eigenvalues --- 0.02012 0.02117 0.02159 0.02170 0.02186 Eigenvalues --- 0.02208 0.02216 0.02244 0.02291 0.02299 Eigenvalues --- 0.02394 0.02426 0.02606 0.02717 0.02822 Eigenvalues --- 0.02959 0.03231 0.03498 0.03943 0.04508 Eigenvalues --- 0.04855 0.05075 0.05179 0.05325 0.05503 Eigenvalues --- 0.05576 0.05725 0.06308 0.07004 0.07314 Eigenvalues --- 0.08242 0.08480 0.09177 0.09248 0.11753 Eigenvalues --- 0.11851 0.12849 0.13454 0.14004 0.14347 Eigenvalues --- 0.15173 0.15440 0.15565 0.15654 0.15909 Eigenvalues --- 0.15930 0.16022 0.16084 0.16254 0.16699 Eigenvalues --- 0.17994 0.18268 0.19177 0.19884 0.20686 Eigenvalues --- 0.21279 0.21622 0.21914 0.22256 0.22801 Eigenvalues --- 0.23000 0.23341 0.23643 0.23746 0.24647 Eigenvalues --- 0.24957 0.25739 0.26628 0.26992 0.27735 Eigenvalues --- 0.28474 0.29533 0.30407 0.30977 0.32143 Eigenvalues --- 0.32254 0.33168 0.33719 0.34341 0.34598 Eigenvalues --- 0.34789 0.34950 0.35145 0.35217 0.35503 Eigenvalues --- 0.35542 0.35588 0.35640 0.35682 0.35744 Eigenvalues --- 0.35902 0.36167 0.36339 0.36718 0.37456 Eigenvalues --- 0.37927 0.38860 0.39579 0.41130 0.42294 Eigenvalues --- 0.43131 0.43267 0.44148 0.44890 0.46093 Eigenvalues --- 0.46547 0.47058 0.47382 0.47690 0.47962 Eigenvalues --- 0.48915 0.49331 0.50067 0.50159 0.51994 Eigenvalues --- 0.53358 0.55093 0.55614 0.58983 0.60740 Eigenvalues --- 0.61911 0.66669 1.27711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 125 124 123 122 121 RFO step: Lambda=-3.36354058D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.88964 0.12193 0.06243 -0.07301 -0.00098 Iteration 1 RMS(Cart)= 0.00003428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 0.00000 0.00000 0.00000 2.19156 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00000 0.00000 2.93586 R19 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R20 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R21 2.95545 0.00000 0.00000 0.00000 0.00000 2.95544 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90167 0.00000 0.00000 0.00000 0.00000 2.90167 R24 2.84670 0.00000 0.00000 0.00000 0.00000 2.84670 R25 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R29 2.58131 0.00000 0.00000 0.00000 0.00000 2.58131 R30 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R31 2.78685 0.00000 0.00000 0.00000 0.00000 2.78685 R32 2.71295 0.00000 0.00000 0.00000 0.00000 2.71295 R33 2.64581 0.00000 0.00000 0.00000 0.00000 2.64581 R34 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R35 2.61840 0.00000 0.00000 0.00000 0.00000 2.61840 R36 2.04934 0.00000 0.00000 0.00000 0.00000 2.04934 R37 2.64477 0.00000 0.00000 0.00000 0.00000 2.64477 R38 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R39 2.64371 0.00000 0.00000 0.00000 0.00000 2.64371 R40 2.61946 0.00000 0.00000 0.00000 0.00000 2.61946 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 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 0.00000 0.00000 0.00000 0.00000 1.56308 A2 1.86212 0.00000 0.00000 0.00000 0.00000 1.86212 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25693 0.00000 0.00000 0.00000 0.00000 2.25693 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95803 0.00000 0.00000 0.00000 0.00000 1.95803 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A16 1.90191 0.00000 0.00000 0.00000 0.00000 1.90191 A17 1.85913 0.00000 0.00000 0.00000 0.00000 1.85913 A18 1.93073 0.00000 0.00000 0.00000 0.00000 1.93073 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92939 0.00000 0.00000 0.00000 0.00000 1.92939 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A25 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A26 1.92736 0.00000 0.00000 0.00000 0.00000 1.92737 A27 1.94366 0.00000 0.00000 0.00000 0.00000 1.94366 A28 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A29 1.88490 0.00000 0.00000 0.00000 0.00000 1.88490 A30 1.91498 0.00000 0.00000 0.00000 0.00000 1.91498 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90258 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88978 A33 1.92222 0.00000 0.00000 0.00000 0.00000 1.92222 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92860 0.00000 0.00000 0.00000 0.00000 1.92859 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89624 0.00000 0.00000 0.00000 0.00000 1.89625 A38 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A39 1.98463 0.00000 0.00000 0.00000 0.00000 1.98463 A40 2.14534 0.00000 0.00000 0.00000 0.00000 2.14534 A41 2.15313 0.00000 0.00000 0.00000 0.00000 2.15313 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.11023 0.00000 0.00000 0.00000 0.00000 2.11023 A44 2.24674 0.00000 0.00000 0.00000 0.00000 2.24674 A45 1.99293 0.00000 0.00000 0.00000 0.00000 1.99293 A46 2.08171 0.00000 0.00000 0.00000 0.00000 2.08172 A47 2.20849 0.00000 0.00000 0.00000 0.00000 2.20848 A48 2.11354 0.00000 0.00000 0.00000 0.00000 2.11354 A49 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A50 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A51 2.10642 0.00000 0.00000 0.00000 0.00000 2.10642 A52 2.09997 0.00000 0.00000 0.00000 0.00000 2.09997 A53 2.07665 0.00000 0.00000 0.00000 0.00000 2.07664 A54 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A55 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A56 2.09524 0.00000 0.00000 0.00000 0.00000 2.09524 A57 2.09189 0.00000 0.00000 -0.00001 -0.00001 2.09189 A58 2.09340 0.00000 0.00000 0.00000 0.00000 2.09341 A59 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A60 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A61 2.09505 0.00000 0.00000 0.00000 0.00000 2.09506 A62 2.09974 0.00000 0.00000 0.00000 0.00000 2.09974 A63 2.10620 0.00000 0.00000 0.00000 0.00000 2.10620 A64 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A65 2.09203 0.00000 0.00000 0.00000 0.00000 2.09202 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09889 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A71 2.10155 0.00000 0.00000 0.00000 0.00000 2.10154 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06945 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13781 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14763 0.00000 0.00000 0.00000 0.00000 2.14763 A84 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 A85 3.14240 0.00000 0.00000 -0.00001 -0.00001 3.14239 D1 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00005 D2 3.12797 0.00000 0.00000 -0.00001 -0.00001 3.12796 D3 0.00816 0.00000 0.00000 0.00001 0.00001 0.00817 D4 -3.11254 0.00000 0.00000 0.00001 0.00001 -3.11253 D5 1.25267 0.00000 0.00000 0.00001 0.00001 1.25268 D6 -0.86165 0.00000 0.00000 0.00001 0.00001 -0.86165 D7 -2.96207 0.00000 0.00000 0.00000 0.00001 -2.96207 D8 0.00543 0.00000 0.00000 0.00000 0.00000 0.00543 D9 3.08586 0.00000 0.00000 0.00001 0.00001 3.08587 D10 -0.00664 0.00000 0.00000 0.00000 0.00000 -0.00664 D11 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D12 -3.08045 0.00000 0.00000 0.00000 0.00000 -3.08046 D13 0.06780 0.00000 0.00000 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2.04236 D51 -1.06648 0.00000 0.00000 -0.00001 -0.00001 -1.06649 D52 -2.13190 0.00000 0.00000 -0.00001 -0.00001 -2.13191 D53 1.04243 0.00000 0.00000 -0.00001 -0.00001 1.04243 D54 1.00573 0.00000 0.00000 0.00000 0.00000 1.00573 D55 3.10258 0.00000 0.00000 0.00000 0.00000 3.10259 D56 -1.08943 0.00000 0.00000 0.00000 0.00000 -1.08943 D57 -1.13280 0.00000 0.00000 0.00000 0.00000 -1.13281 D58 0.96405 0.00000 0.00000 0.00000 0.00000 0.96405 D59 3.05523 0.00000 0.00000 0.00000 0.00000 3.05523 D60 3.08364 0.00000 0.00000 0.00000 0.00000 3.08364 D61 -1.10268 0.00000 0.00000 0.00000 0.00000 -1.10268 D62 0.98849 0.00000 0.00000 0.00000 0.00000 0.98849 D63 2.36883 0.00000 0.00000 0.00000 0.00000 2.36883 D64 -0.78776 0.00000 0.00000 0.00000 0.00000 -0.78777 D65 -1.76582 0.00000 0.00000 0.00000 0.00000 -1.76582 D66 1.36077 0.00000 0.00000 0.00000 0.00000 1.36077 D67 0.30883 0.00000 0.00000 0.00000 0.00000 0.30883 D68 -2.84777 0.00000 0.00000 0.00000 0.00000 -2.84777 D69 -0.01464 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01624 D89 3.13853 0.00000 0.00000 0.00000 0.00000 3.13854 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00669 0.00000 0.00000 0.00000 0.00000 0.00669 D92 -3.13103 0.00000 0.00000 -0.00001 -0.00001 -3.13103 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14105 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.14008 0.00000 0.00000 0.00001 0.00001 3.14009 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D99 3.13864 0.00000 0.00000 -0.00001 -0.00001 3.13864 D100 0.00318 0.00000 0.00000 0.00000 0.00000 0.00318 D101 -3.10909 0.00000 0.00000 0.00000 0.00000 -3.10909 D102 0.02650 0.00000 0.00000 0.00000 0.00000 0.02650 D103 0.00152 0.00000 0.00000 0.00000 0.00000 0.00151 D104 3.13711 0.00000 0.00000 0.00000 0.00000 3.13710 D105 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02297 D106 3.10791 0.00000 0.00000 0.00000 0.00000 3.10791 D107 -3.13279 0.00000 0.00000 0.00001 0.00001 -3.13279 D108 -0.00191 0.00000 0.00000 0.00000 0.00001 -0.00191 D109 3.13955 0.00000 0.00000 -0.00001 -0.00001 3.13954 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D113 -3.14063 0.00000 0.00000 0.00001 0.00001 -3.14062 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D115 -0.00096 0.00000 0.00000 0.00000 0.00000 -0.00096 D116 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14020 0.00000 0.00000 0.00000 0.00000 -3.14019 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13193 0.00000 0.00000 -0.00001 -0.00001 3.13192 D122 0.00086 0.00000 0.00000 0.00000 -0.00001 0.00086 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.704764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992412 7.926277 6.674496 2 9 0 -2.012817 10.810199 2.836184 3 9 0 2.405703 9.478116 -0.005459 4 8 0 1.073158 8.394352 4.464427 5 7 0 1.118384 11.165220 5.087042 6 7 0 2.145396 10.902014 5.926388 7 7 0 2.710382 12.537592 4.470250 8 7 0 -0.510274 7.358261 6.485317 9 7 0 3.788265 4.284528 11.982208 10 6 0 3.071116 11.749497 5.517574 11 6 0 1.475769 12.135533 4.227508 12 6 0 -0.105449 10.395147 5.143027 13 6 0 -0.065145 9.168720 4.190197 14 6 0 -1.364594 8.317181 4.369827 15 6 0 -1.370818 7.101488 3.431847 16 6 0 -1.497893 7.857767 5.798266 17 6 0 -2.208664 7.236055 8.038993 18 6 0 -0.890091 7.008174 7.764566 19 6 0 2.997579 4.747211 11.271087 20 6 0 0.110577 6.431322 8.681492 21 6 0 -0.107808 6.401544 10.064139 22 6 0 0.833094 5.847155 10.916919 23 6 0 2.017931 5.319307 10.391292 24 6 0 2.251970 5.351880 9.012402 25 6 0 1.301733 5.905082 8.168334 26 6 0 0.058989 9.653597 2.748379 27 6 0 1.184431 9.329539 1.992921 28 6 0 1.307935 9.805455 0.697724 29 6 0 0.345573 10.605351 0.104152 30 6 0 -0.782869 10.935001 0.846544 31 6 0 -0.904609 10.458175 2.140359 32 1 0 4.038780 11.805508 5.995599 33 1 0 0.813990 12.512970 3.461298 34 1 0 0.913092 7.954412 5.318299 35 1 0 -2.220337 8.953379 4.133358 36 1 0 -2.756994 7.022361 8.944268 37 1 0 -1.011035 6.829405 10.485059 38 1 0 0.658637 5.829488 11.986528 39 1 0 3.171186 4.943558 8.608255 40 1 0 1.477009 5.926945 7.099258 41 1 0 1.959545 8.711334 2.425297 42 1 0 0.477180 10.960362 -0.910682 43 1 0 -1.567712 11.557563 0.433964 44 1 0 -0.945212 11.045649 4.896463 45 1 0 -0.213802 10.059747 6.174861 46 1 0 -0.489639 6.482507 3.612900 47 1 0 -2.265674 6.497524 3.598679 48 1 0 -1.362920 7.423557 2.388155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899923 0.000000 3 F 8.727522 5.419659 0.000000 4 O 4.651060 4.243906 4.788538 0.000000 5 N 5.468949 3.872573 5.516980 2.840318 0.000000 6 N 5.984292 5.181556 6.105903 3.094413 1.352232 7 N 7.657988 5.287974 5.430026 4.454994 2.190501 8 N 2.553320 5.243060 7.424747 2.768526 4.370428 9 N 9.349425 12.644631 13.137313 8.987741 10.100273 10 C 7.260982 5.823960 6.008814 4.044497 2.083243 11 C 6.608345 3.982779 5.083763 3.770233 1.344630 12 C 4.095763 3.021895 5.801184 2.419255 1.447036 13 C 4.035381 2.884654 4.878969 1.403774 2.488189 14 C 2.848526 2.997898 5.891182 2.440807 3.845894 15 C 3.718147 3.810710 5.632542 2.951395 5.044771 16 C 1.733799 4.213779 7.179611 2.945735 4.276680 17 C 1.718290 6.315226 9.541091 4.988940 5.934778 18 C 2.539867 6.324939 8.794097 4.082493 5.337054 19 C 8.192381 11.533060 12.243049 7.958370 9.108492 20 C 3.986411 7.605984 9.487553 4.750125 6.028726 21 C 4.704831 8.678054 10.824963 6.059929 6.997689 22 C 6.079095 9.900974 11.617027 6.941217 7.896245 23 C 6.761243 10.172339 11.204396 6.743606 7.944744 24 C 6.292605 9.280481 9.918229 5.597348 7.105519 25 C 4.975588 7.967324 8.988671 4.468517 6.098937 26 C 5.263941 2.374410 3.622359 2.357765 2.979373 27 C 6.429021 3.622960 2.346722 2.644863 3.598287 28 C 7.599085 4.075527 1.344140 4.029192 4.599022 29 C 7.841492 3.614965 2.350916 4.942661 5.073449 30 C 6.920948 2.342438 3.607688 4.794665 4.652912 31 C 5.597127 1.355072 4.064875 3.684050 3.643535 32 H 8.058970 6.898868 6.640511 4.772357 3.124766 33 H 6.771343 3.358726 4.874659 4.246935 2.133571 34 H 4.134371 4.783028 5.735151 0.973789 3.225665 35 H 2.847528 2.274534 6.229398 3.356967 4.116893 36 H 2.454456 7.225663 10.619877 6.051562 6.860032 37 H 4.432762 8.680759 11.346397 6.560559 7.243777 38 H 6.778228 10.755136 12.655926 7.958163 8.734090 39 H 7.115194 9.726673 9.764437 5.786277 7.437877 40 H 4.914619 7.361988 7.996892 3.632290 5.622913 41 H 6.572205 4.511510 2.587583 2.245932 3.716718 42 H 8.875735 4.501293 2.595320 5.985933 6.035379 43 H 7.359365 2.554865 4.506131 5.764090 5.387038 44 H 4.133148 2.332374 6.141224 3.360037 2.075824 45 H 3.538644 3.866057 6.737689 2.712082 2.044539 46 H 4.209718 4.653201 5.518079 2.612008 5.165911 47 H 3.468449 4.386856 6.610257 3.936404 5.954365 48 H 4.613099 3.477419 4.914583 3.344821 5.238407 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463538 6.423285 0.000000 9 N 9.119381 11.211798 7.625030 0.000000 10 C 1.319968 1.359452 5.748551 9.901089 0.000000 11 C 2.203670 1.320926 5.644855 11.274808 2.087685 12 C 2.436569 3.601611 3.344892 9.963688 3.473487 13 C 3.302296 4.373932 2.956937 9.970935 4.272994 14 C 4.628636 5.867485 2.474811 10.038058 5.724827 15 C 5.747216 6.876459 3.182789 10.375938 6.759070 16 C 4.749464 6.432260 1.302665 8.885530 6.008344 17 C 6.071259 8.064690 2.305075 7.760388 7.389505 18 C 5.268308 7.374984 1.379601 6.862490 6.574213 19 C 8.195951 10.345235 6.482762 1.159721 9.063130 20 C 5.631889 7.860030 2.463303 5.387842 6.859894 21 C 6.515531 8.768402 3.726292 4.831163 7.705674 22 C 7.223513 9.478698 4.871055 3.508516 8.306583 23 C 7.149701 9.361723 5.079940 2.595355 8.136932 24 C 6.351286 8.513269 4.247554 3.509870 7.335825 25 C 5.541428 7.723361 2.868388 4.832667 6.656909 26 C 4.001422 4.279270 4.422367 11.313620 4.597189 27 C 4.343765 4.330968 5.190335 11.489906 4.673217 28 C 5.407653 4.864502 6.541473 12.805165 5.488084 29 C 6.101295 5.328103 7.210779 13.888598 6.167884 30 C 5.863501 5.282267 6.683049 13.752348 6.110248 31 C 4.881960 4.777083 5.351974 12.529924 5.373963 32 H 2.099046 2.151111 6.380574 9.615996 1.080749 33 H 3.231793 2.148229 6.121225 12.213086 3.147344 34 H 3.252185 4.995496 1.934760 8.132795 4.370292 35 H 5.106051 6.105085 3.316689 10.931876 6.142785 36 H 6.942099 8.962523 3.347689 7.717852 8.249541 37 H 6.879730 9.089020 4.065512 5.634815 8.096121 38 H 8.041534 10.281185 5.828107 3.490199 9.094720 39 H 6.614216 8.660530 4.887822 3.492659 7.475502 40 H 5.154966 7.220356 2.524853 5.646471 6.240594 41 H 4.134157 4.402935 4.941110 10.689966 4.475288 42 H 7.037889 6.035666 8.285590 14.891496 6.976655 43 H 6.662105 5.962730 7.441182 14.661019 6.884669 44 H 3.260863 3.971261 4.038621 10.877792 4.124569 45 H 2.517333 4.194790 2.735380 9.115645 3.752062 46 H 5.641603 6.902118 3.003023 9.652818 6.636863 47 H 6.653969 7.874210 3.486399 10.575022 7.729600 48 H 6.076762 6.861506 4.185451 11.332875 6.940296 11 12 13 14 15 11 C 0.000000 12 C 2.523364 0.000000 13 C 3.343320 1.553588 0.000000 14 C 4.761064 2.549751 1.563954 0.000000 15 C 5.837614 3.921414 2.559945 1.535498 0.000000 16 C 5.441437 2.967582 2.521359 1.506410 2.487578 17 C 7.218541 4.773886 4.810727 3.917150 4.684644 18 C 6.663174 4.354276 4.257301 3.669183 4.360305 19 C 10.320620 8.892754 8.892076 8.910703 9.277887 20 C 7.364764 5.317830 5.262695 4.931841 5.495674 21 C 8.333823 6.337682 6.493249 6.137945 6.787666 22 C 9.203529 7.409651 7.555688 7.334527 7.902967 23 C 9.205819 7.603761 7.590176 7.529062 7.943152 24 C 8.337604 6.779678 6.571983 6.589845 6.879558 25 C 7.374206 5.594044 5.324027 5.230314 5.568504 26 C 3.217933 2.512225 1.526222 2.538048 3.004119 27 C 3.598868 3.566858 2.532849 3.629335 3.682935 28 C 4.232824 4.701714 3.806330 4.779300 4.686425 29 C 4.541020 5.063385 4.350673 5.133846 5.128021 30 C 4.239533 4.382934 3.849012 4.427743 4.661040 31 C 3.582724 3.107836 2.563051 3.125055 3.626657 32 H 3.131148 4.459891 5.201378 6.633854 7.613434 33 H 1.080503 2.856353 3.533863 4.814177 5.835957 34 H 4.357546 2.650535 1.924606 2.493803 3.082600 35 H 4.878131 2.751523 2.166669 1.092227 2.154831 36 H 8.143012 5.731999 5.869762 4.953873 5.684588 37 H 8.572989 6.486286 6.781769 6.303535 7.067622 38 H 10.031765 8.262117 8.512175 8.264153 8.883651 39 H 8.590104 7.243201 6.917013 7.065331 7.216762 40 H 6.840578 5.127948 4.620604 4.608442 4.789528 41 H 3.899633 3.805980 2.724599 3.871234 3.833544 42 H 5.364625 6.107890 5.433513 6.185654 6.096192 43 H 4.897734 5.066034 4.698251 5.102191 5.374260 44 H 2.737973 1.090481 2.190021 2.810296 4.228788 45 H 3.309943 1.090374 2.180578 2.760255 4.196916 46 H 6.016417 4.218726 2.780145 2.168989 1.091969 47 H 6.795658 4.716254 3.511055 2.172042 1.092417 48 H 5.800353 4.242747 2.824388 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735412 6.614056 5.702773 0.000000 20 C 3.596514 2.537574 1.474737 4.228121 0.000000 21 C 4.717053 3.034999 2.503598 3.719808 1.400104 22 C 5.972995 4.411779 3.775534 2.453632 2.420829 23 C 6.316699 5.203012 4.267148 1.435633 2.792488 24 C 5.538196 4.939119 3.764698 2.454224 2.420797 25 C 4.155491 3.756475 2.486751 3.720703 1.399683 26 C 3.866613 6.243184 5.749882 10.263746 6.751855 27 C 4.882789 7.242289 6.557763 10.505693 7.368162 28 C 6.138542 8.535954 7.911786 11.842159 8.749800 29 C 6.585630 8.990994 8.552689 12.886092 9.541934 30 C 5.873686 8.212576 7.955533 12.698489 9.081178 31 C 4.527074 6.846641 6.598062 11.454797 7.748069 32 H 6.802820 8.005367 7.101931 8.873242 7.178208 33 H 5.698872 7.611672 7.191995 11.227995 8.045599 34 H 2.460195 4.202805 3.182932 7.075797 3.778214 35 H 2.119955 4.266534 4.328862 9.791101 5.699075 36 H 3.490067 1.079748 2.208445 6.611014 2.939617 37 H 4.822923 2.753710 2.729042 4.585015 2.160865 38 H 6.859966 5.077685 4.648960 2.674664 3.403797 39 H 6.179721 5.875575 4.633402 2.675699 3.403840 40 H 3.777658 4.022568 2.686048 4.594351 2.150581 41 H 4.905036 7.145907 6.287207 9.748835 6.910652 42 H 7.650948 10.058871 9.630636 13.905076 10.613973 43 H 6.516833 8.770559 8.654123 13.589187 9.854782 44 H 3.358765 5.097529 4.952803 9.790391 6.060788 45 H 2.576709 3.927810 3.506655 8.031657 4.421978 46 H 2.771957 4.807617 4.203929 8.591843 5.104264 47 H 2.697765 4.501674 4.416742 9.467379 5.611234 48 H 3.440292 5.716852 5.413123 10.251012 6.539252 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413992 2.788852 2.407823 1.386158 0.000000 26 C 8.007747 9.045069 9.002091 7.908977 6.706093 27 C 8.682603 9.585832 9.343945 8.138460 7.062322 28 C 10.065817 10.969301 10.704900 9.479420 8.427513 29 C 10.820299 11.823453 11.686072 10.516189 9.382846 30 C 10.294270 11.397806 11.422903 10.347112 9.124378 31 C 8.937418 10.065244 10.150227 9.124868 7.869885 32 H 7.934106 8.366468 8.091770 7.344597 6.857640 33 H 9.044155 10.000987 10.060968 9.174080 8.127624 34 H 5.096728 5.982598 5.822345 4.712978 3.531784 35 H 6.793290 8.061561 8.386365 7.535077 6.162639 36 H 2.942399 4.261595 5.272019 5.280613 4.280614 37 H 1.084462 2.133572 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407799 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391063 2.142751 1.083570 41 H 8.243845 9.032168 8.658310 7.400095 6.425749 42 H 11.898392 12.890450 12.725173 11.535708 10.424216 43 H 11.020713 12.176411 12.284993 11.255669 10.000237 44 H 6.998130 8.150620 8.471384 7.718933 6.494562 45 H 5.340427 6.428766 6.725376 6.024590 4.850982 46 H 6.463036 7.449966 7.320351 6.160305 4.928936 47 H 6.816727 7.973831 8.116468 7.143529 5.827447 48 H 7.844778 8.946917 8.939140 7.825594 6.543440 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824872 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381068 1.390395 0.000000 31 C 1.394832 2.379000 2.720770 2.393899 1.384247 32 H 5.569012 5.504467 6.286907 7.056154 7.107662 33 H 3.042088 3.525279 3.900252 3.889584 3.446286 34 H 3.197062 3.608703 4.993193 5.876809 5.635316 35 H 2.757499 4.039234 4.997832 5.054445 4.098328 36 H 7.296726 8.317399 9.605975 10.030523 9.207555 37 H 8.305253 9.120699 10.489348 11.129303 10.478977 38 H 10.016326 10.601840 11.986117 12.810064 12.338698 39 H 8.136853 8.182094 9.470282 10.599988 10.572421 40 H 5.901598 6.143120 7.486726 8.491121 8.323708 41 H 2.145775 1.081632 2.146207 3.402927 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409951 3.868944 3.377691 2.162440 1.083413 44 H 2.749635 3.988855 4.923836 4.982593 4.054682 45 H 3.461235 4.469550 5.690288 6.120792 5.429629 46 H 3.332297 3.678646 4.771950 5.477840 5.250088 47 H 4.010968 4.743626 5.668212 5.992042 5.428090 48 H 2.669207 3.205929 3.957836 4.273106 3.878565 31 32 33 34 35 31 C 0.000000 32 H 6.412119 0.000000 33 H 2.986745 4.162025 0.000000 34 H 4.435332 5.005957 4.923284 0.000000 35 H 2.822694 7.125947 4.725410 3.495768 0.000000 36 H 7.844064 8.817919 8.541761 5.242700 5.211687 37 H 9.100183 8.391513 9.217746 5.627017 6.805716 38 H 10.991612 9.112048 10.833864 7.003237 8.928576 39 H 9.426387 7.393581 9.452171 4.998803 8.072910 40 H 7.127050 6.506784 7.553150 2.756889 5.623720 41 H 3.366900 5.161801 4.103417 3.168194 4.521888 42 H 3.386795 7.816392 4.651693 6.930077 6.061924 43 H 2.135449 7.901014 3.968635 6.556967 4.570910 44 H 2.818312 5.160006 2.703243 3.631389 2.566295 45 H 4.112562 4.600464 3.799748 2.536932 3.068870 46 H 4.259873 7.383642 6.171623 2.653779 3.061275 47 H 4.434632 8.582894 6.759349 3.896687 2.513794 48 H 3.079020 7.835401 5.638502 3.748037 2.474116 36 37 38 39 40 36 H 0.000000 37 H 2.336588 0.000000 38 H 4.727032 2.458058 0.000000 39 H 6.291077 4.956792 4.302383 0.000000 40 H 4.746660 4.297493 4.956273 2.472722 0.000000 41 H 8.221640 8.793507 10.070479 7.341197 5.461829 42 H 11.094493 12.212392 13.881529 11.578850 9.512838 43 H 9.716364 11.121595 13.085459 11.533484 9.241230 44 H 5.987832 7.000961 8.947050 8.243642 6.076232 45 H 4.833545 5.445043 7.240975 6.599616 4.559978 46 H 5.818576 6.900635 8.477182 6.381502 4.041169 47 H 5.393716 7.007603 8.908080 7.554476 5.156287 48 H 6.714686 8.126296 9.937631 8.086912 5.700837 41 42 43 44 45 41 H 0.000000 42 H 4.287690 0.000000 43 H 4.950552 2.519187 0.000000 44 H 4.471386 5.979415 4.534695 0.000000 45 H 4.538819 7.175896 6.085592 1.772362 0.000000 46 H 3.518035 6.438068 6.084741 4.762074 4.408671 47 H 4.912256 6.911911 6.008874 4.910530 4.851425 48 H 3.563499 5.174678 4.577206 4.425567 4.754904 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321116 0.0729814 0.0655295 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5280460793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4855919880 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000034 -0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1332 710. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2780 372. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 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 -0.000000328 0.000000369 0.000000767 2 9 0.000000484 0.000001408 0.000001014 3 9 -0.000000735 -0.000000490 -0.000000942 4 8 -0.000000079 -0.000000950 0.000000732 5 7 0.000000820 -0.000000235 -0.000000729 6 7 0.000000739 -0.000000467 -0.000000156 7 7 0.000002405 -0.000000109 0.000000064 8 7 -0.000000246 0.000000228 -0.000000469 9 7 0.000000034 -0.000003442 -0.000001714 10 6 0.000002309 -0.000002065 -0.000000308 11 6 0.000000016 -0.000002037 0.000001100 12 6 0.000001614 -0.000000015 0.000000332 13 6 -0.000000437 0.000001665 0.000000438 14 6 -0.000000124 0.000001376 0.000000040 15 6 -0.000001971 0.000001370 0.000000577 16 6 0.000000040 0.000001331 0.000000486 17 6 -0.000000039 0.000001930 0.000000685 18 6 -0.000000065 -0.000000665 0.000000643 19 6 0.000000015 -0.000001767 -0.000001937 20 6 -0.000000313 -0.000000531 -0.000000323 21 6 0.000000236 -0.000000261 -0.000000704 22 6 0.000000545 -0.000001734 -0.000000905 23 6 -0.000000554 -0.000002018 -0.000000559 24 6 -0.000000845 -0.000001772 -0.000001031 25 6 -0.000000680 -0.000001127 -0.000000784 26 6 -0.000000123 0.000000732 0.000000422 27 6 0.000000154 0.000000004 -0.000000813 28 6 -0.000002067 0.000000952 0.000000666 29 6 -0.000000252 0.000000967 0.000000208 30 6 0.000000222 0.000001294 0.000000590 31 6 -0.000000744 0.000001701 0.000000756 32 1 0.000002175 -0.000001966 -0.000000574 33 1 0.000001802 0.000000270 0.000000600 34 1 -0.000000035 -0.000000223 -0.000000610 35 1 -0.000000330 0.000001767 0.000000792 36 1 0.000000429 0.000001090 0.000000899 37 1 0.000000758 -0.000000033 0.000000076 38 1 0.000000711 -0.000001182 -0.000000596 39 1 -0.000000775 -0.000001905 -0.000001508 40 1 -0.000000822 -0.000000709 -0.000000851 41 1 -0.000000967 -0.000000250 -0.000000463 42 1 -0.000000794 0.000001033 0.000000572 43 1 -0.000000054 0.000001917 0.000001281 44 1 0.000001296 0.000000681 0.000000799 45 1 0.000000809 0.000000092 0.000000464 46 1 -0.000001212 0.000000643 0.000000018 47 1 -0.000001537 0.000001757 0.000000491 48 1 -0.000001487 0.000001375 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003442 RMS 0.000001050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001190 RMS 0.000000273 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= -5.78D-11 DEPred=-1.70D-11 R= 3.39D+00 Trust test= 3.39D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00222 0.00342 0.00468 0.00596 0.00741 Eigenvalues --- 0.00865 0.00968 0.01271 0.01566 0.01615 Eigenvalues --- 0.01675 0.01821 0.01920 0.01980 0.01988 Eigenvalues --- 0.02103 0.02133 0.02165 0.02175 0.02197 Eigenvalues --- 0.02209 0.02235 0.02257 0.02317 0.02338 Eigenvalues --- 0.02403 0.02494 0.02616 0.02710 0.02779 Eigenvalues --- 0.02968 0.03293 0.03831 0.04385 0.04585 Eigenvalues --- 0.05010 0.05128 0.05371 0.05542 0.05571 Eigenvalues --- 0.05624 0.06022 0.06340 0.06655 0.06912 Eigenvalues --- 0.08064 0.08504 0.08786 0.09146 0.11779 Eigenvalues --- 0.12381 0.13186 0.13595 0.13977 0.14166 Eigenvalues --- 0.15259 0.15505 0.15535 0.15686 0.15868 Eigenvalues --- 0.15947 0.15990 0.16095 0.16312 0.16514 Eigenvalues --- 0.17735 0.18411 0.19578 0.20169 0.20879 Eigenvalues --- 0.21577 0.21691 0.21964 0.22261 0.22945 Eigenvalues --- 0.23036 0.23406 0.23737 0.23867 0.24581 Eigenvalues --- 0.25047 0.25633 0.26303 0.26960 0.28172 Eigenvalues --- 0.28926 0.29484 0.30155 0.30536 0.31924 Eigenvalues --- 0.32752 0.33147 0.33510 0.34361 0.34593 Eigenvalues --- 0.34727 0.35007 0.35107 0.35337 0.35506 Eigenvalues --- 0.35534 0.35570 0.35599 0.35672 0.35723 Eigenvalues --- 0.35944 0.36150 0.36252 0.36884 0.37323 Eigenvalues --- 0.37496 0.38163 0.40268 0.41571 0.42225 Eigenvalues --- 0.42872 0.43585 0.44542 0.45219 0.45386 Eigenvalues --- 0.46673 0.46898 0.47423 0.47693 0.47830 Eigenvalues --- 0.48544 0.49465 0.49733 0.50772 0.50990 Eigenvalues --- 0.52643 0.54507 0.54733 0.55437 0.60296 Eigenvalues --- 0.61177 0.67316 1.27852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 126 125 124 123 122 RFO step: Lambda=-4.44753311D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.15058 0.58373 0.07546 0.04546 0.14476 Iteration 1 RMS(Cart)= 0.00002561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.00000 0.00000 3.27641 R2 3.24710 0.00000 0.00000 0.00000 0.00000 3.24710 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84019 0.00000 0.00000 0.00000 0.00000 1.84019 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46168 0.00000 0.00000 0.00000 0.00000 2.46168 R14 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R15 2.19156 0.00000 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.489997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992424 7.926255 6.674476 2 9 0 -2.012817 10.810202 2.836194 3 9 0 2.405685 9.478115 -0.005476 4 8 0 1.073159 8.394346 4.464422 5 7 0 1.118382 11.165201 5.087062 6 7 0 2.145385 10.901985 5.926415 7 7 0 2.710392 12.537569 4.470293 8 7 0 -0.510280 7.358257 6.485307 9 7 0 3.788285 4.284560 11.982189 10 6 0 3.071115 11.749463 5.517613 11 6 0 1.475778 12.135517 4.227538 12 6 0 -0.105453 10.395133 5.143031 13 6 0 -0.065146 9.168714 4.190193 14 6 0 -1.364593 8.317171 4.369814 15 6 0 -1.370803 7.101475 3.431839 16 6 0 -1.497899 7.857756 5.798253 17 6 0 -2.208671 7.236055 8.038982 18 6 0 -0.890098 7.008174 7.764558 19 6 0 2.997591 4.747243 11.271076 20 6 0 0.110572 6.431331 8.681486 21 6 0 -0.107796 6.401586 10.064135 22 6 0 0.833109 5.847202 10.916916 23 6 0 2.017934 5.319330 10.391286 24 6 0 2.251957 5.351872 9.012392 25 6 0 1.301716 5.905067 8.168324 26 6 0 0.058989 9.653600 2.748378 27 6 0 1.184426 9.329541 1.992913 28 6 0 1.307925 9.805463 0.697718 29 6 0 0.345566 10.605367 0.104154 30 6 0 -0.782871 10.935019 0.846553 31 6 0 -0.904609 10.458184 2.140365 32 1 0 4.038777 11.805464 5.995645 33 1 0 0.814010 12.512967 3.461327 34 1 0 0.913094 7.954404 5.318292 35 1 0 -2.220337 8.953365 4.133338 36 1 0 -2.757000 7.022365 8.944260 37 1 0 -1.011011 6.829471 10.485057 38 1 0 0.658667 5.829563 11.986528 39 1 0 3.171166 4.943537 8.608243 40 1 0 1.476981 5.926910 7.099246 41 1 0 1.959538 8.711329 2.425282 42 1 0 0.477169 10.960384 -0.910678 43 1 0 -1.567714 11.557586 0.433981 44 1 0 -0.945212 11.045640 4.896464 45 1 0 -0.213818 10.059726 6.174861 46 1 0 -0.489621 6.482500 3.612903 47 1 0 -2.265657 6.497506 3.598667 48 1 0 -1.362899 7.423538 2.388146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899918 0.000000 3 F 8.727520 5.419659 0.000000 4 O 4.651066 4.243906 4.788545 0.000000 5 N 5.468947 3.872574 5.517005 2.840311 0.000000 6 N 5.984283 5.181557 6.105938 3.094405 1.352232 7 N 7.657986 5.287985 5.430065 4.454983 2.190501 8 N 2.553320 5.243050 7.424750 2.768526 4.370407 9 N 9.349426 12.644604 13.137302 8.987718 10.100218 10 C 7.260975 5.823966 6.008854 4.044484 2.083244 11 C 6.608345 3.982787 5.083790 3.770223 1.344628 12 C 4.095764 3.021889 5.801195 2.419254 1.447035 13 C 4.035384 2.884652 4.878972 1.403775 2.488186 14 C 2.848529 2.997897 5.891175 2.440807 3.845892 15 C 3.718146 3.810726 5.632532 2.951388 5.044767 16 C 1.733800 4.213771 7.179610 2.945738 4.276671 17 C 1.718290 6.315211 9.541091 4.988941 5.934754 18 C 2.539866 6.324926 8.794101 4.082493 5.337027 19 C 8.192382 11.533035 12.243044 7.958351 9.108439 20 C 3.986411 7.605967 9.487557 4.750119 6.028689 21 C 4.704835 8.678026 10.824956 6.059912 6.997628 22 C 6.079100 9.900946 11.617020 6.941199 7.896183 23 C 6.761243 10.172318 11.204396 6.743593 7.944697 24 C 6.292601 9.280468 9.918238 5.597343 7.105491 25 C 4.975582 7.967314 8.988683 4.468517 6.098919 26 C 5.263942 2.374410 3.622359 2.357767 2.979378 27 C 6.429022 3.622961 2.346722 2.644868 3.598301 28 C 7.599083 4.075526 1.344141 4.029197 4.599039 29 C 7.841489 3.614965 2.350916 4.942665 5.073463 30 C 6.920944 2.342438 3.607688 4.794668 4.652920 31 C 5.597124 1.355072 4.064876 3.684052 3.643540 32 H 8.058961 6.898874 6.640556 4.772343 3.124767 33 H 6.771351 3.358742 4.874677 4.246928 2.133572 34 H 4.134380 4.783027 5.735157 0.973789 3.225652 35 H 2.847535 2.274531 6.229383 3.356968 4.116898 36 H 2.454457 7.225648 10.619877 6.051562 6.860004 37 H 4.432770 8.680722 11.346382 6.560537 7.243702 38 H 6.778235 10.755101 12.655913 7.958140 8.734014 39 H 7.115188 9.726664 9.764451 5.786274 7.437860 40 H 4.914610 7.361987 7.996913 3.632301 5.622915 41 H 6.572208 4.511510 2.587583 2.245938 3.716733 42 H 8.875730 4.501293 2.595320 5.985938 6.035395 43 H 7.359358 2.554863 4.506132 5.764092 5.387044 44 H 4.133155 2.332364 6.141226 3.360036 2.075823 45 H 3.538638 3.866046 6.737702 2.712085 2.044539 46 H 4.209713 4.653215 5.518077 2.611995 5.165899 47 H 3.468446 4.386872 6.610243 3.936397 5.954361 48 H 4.613101 3.477447 4.914563 3.344811 5.238410 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.463510 6.423262 0.000000 9 N 9.119311 11.211717 7.625024 0.000000 10 C 1.319968 1.359453 5.748523 9.901003 0.000000 11 C 2.203669 1.320927 5.644835 11.274743 2.087685 12 C 2.436567 3.601610 3.344878 9.963654 3.473486 13 C 3.302293 4.373929 2.956933 9.970913 4.272990 14 C 4.628630 5.867484 2.474809 10.038046 5.724821 15 C 5.747204 6.876457 3.182782 10.375919 6.759059 16 C 4.749449 6.432250 1.302665 8.885525 6.008330 17 C 6.071226 8.064663 2.305076 7.760392 7.389472 18 C 5.268272 7.374953 1.379602 6.862489 6.574176 19 C 8.195884 10.345159 6.482757 1.159722 9.063048 20 C 5.631840 7.859985 2.463301 5.387842 6.859842 21 C 6.515454 8.768326 3.726288 4.831168 7.705591 22 C 7.223434 9.478616 4.871051 3.508521 8.306493 23 C 7.149640 9.361658 5.079937 2.595355 8.136860 24 C 6.351249 8.513229 4.247551 3.509865 7.335780 25 C 5.541401 7.723334 2.868386 4.832663 6.656877 26 C 4.001428 4.279277 4.422364 11.313598 4.597196 27 C 4.343784 4.330985 5.190337 11.489889 4.673235 28 C 5.407677 4.864529 6.541474 12.805150 5.488112 29 C 6.101315 5.328130 7.210777 13.888579 6.167910 30 C 5.863512 5.282287 6.683044 13.752326 6.110265 31 C 4.881966 4.777095 5.351969 12.529900 5.373973 32 H 2.099048 2.151112 6.380544 9.615897 1.080750 33 H 3.231792 2.148228 6.121212 12.213030 3.147344 34 H 3.252166 4.995477 1.934763 8.132773 4.370270 35 H 5.106052 6.105092 3.316688 10.931868 6.142788 36 H 6.942062 8.962491 3.347690 7.717859 8.249503 37 H 6.879638 9.088928 4.065506 5.634822 8.096022 38 H 8.041440 10.281085 5.828102 3.490209 9.094612 39 H 6.614192 8.660501 4.887819 3.492649 7.475469 40 H 5.154965 7.220354 2.524853 5.646466 6.240589 41 H 4.134180 4.402950 4.941115 10.689952 4.475307 42 H 7.037911 6.035698 8.285588 14.891479 6.976685 43 H 6.662113 5.962749 7.441175 14.660994 6.884684 44 H 3.260862 3.971261 4.038611 10.877762 4.124569 45 H 2.517333 4.194791 2.735361 9.115615 3.752062 46 H 5.641581 6.902106 3.003012 9.652791 6.636841 47 H 6.653956 7.874209 3.486392 10.575008 7.729589 48 H 6.076758 6.861512 4.185445 11.332852 6.940293 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.343316 1.553586 0.000000 14 C 4.761063 2.549750 1.563954 0.000000 15 C 5.837615 3.921412 2.559945 1.535497 0.000000 16 C 5.441428 2.967575 2.521359 1.506410 2.487575 17 C 7.218518 4.773870 4.810723 3.917152 4.684646 18 C 6.663147 4.354258 4.257296 3.669183 4.360302 19 C 10.320559 8.892721 8.892057 8.910694 9.277872 20 C 7.364725 5.317806 5.262686 4.931838 5.495667 21 C 8.333759 6.337641 6.493228 6.137939 6.787664 22 C 9.203461 7.409610 7.555667 7.334520 7.902962 23 C 9.205766 7.603732 7.590161 7.529055 7.943140 24 C 8.337573 6.779662 6.571975 6.589838 6.879540 25 C 7.374185 5.594035 5.324025 5.230309 5.568487 26 C 3.217937 2.512226 1.526222 2.538047 3.004125 27 C 3.598881 3.566865 2.532851 3.629332 3.682932 28 C 4.232844 4.701719 3.806331 4.779294 4.686422 29 C 4.541039 5.063388 4.350674 5.133842 5.128028 30 C 4.239547 4.382933 3.849011 4.427741 4.661054 31 C 3.582734 3.107833 2.563050 3.125054 3.626671 32 H 3.131149 4.459891 5.201373 6.633846 7.613420 33 H 1.080503 2.856354 3.533863 4.814183 5.835968 34 H 4.357530 2.650531 1.924607 2.493806 3.082593 35 H 4.878138 2.751528 2.166669 1.092228 2.154833 36 H 8.142985 5.731981 5.869758 4.953876 5.684592 37 H 8.572910 6.486233 6.781743 6.303528 7.067624 38 H 10.031682 8.262067 8.512149 8.264146 8.883648 39 H 8.590082 7.243192 6.917009 7.065324 7.216740 40 H 6.840578 5.127952 4.620610 4.608437 4.789505 41 H 3.899643 3.805989 2.724602 3.871229 3.833532 42 H 5.364646 6.107893 5.433513 6.185649 6.096198 43 H 4.897748 5.066030 4.698250 5.102188 5.374277 44 H 2.737971 1.090480 2.190019 2.810299 4.228793 45 H 3.309941 1.090374 2.180577 2.760249 4.196907 46 H 6.016409 4.218718 2.780142 2.168988 1.091969 47 H 6.795660 4.716253 3.511055 2.172042 1.092416 48 H 5.800362 4.242751 2.824389 2.173842 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431579 0.000000 18 C 2.226559 1.365970 0.000000 19 C 7.735407 6.614060 5.702772 0.000000 20 C 3.596513 2.537574 1.474736 4.228121 0.000000 21 C 4.717051 3.035005 2.503598 3.719810 1.400103 22 C 5.972992 4.411784 3.775535 2.453634 2.420829 23 C 6.316696 5.203014 4.267147 1.435633 2.792488 24 C 5.538192 4.939117 3.764696 2.454221 2.420797 25 C 4.155488 3.756472 2.486750 3.720701 1.399683 26 C 3.866612 6.243180 5.749878 10.263728 6.751848 27 C 4.882789 7.242289 6.557765 10.505681 7.368161 28 C 6.138540 8.535952 7.911786 11.842148 8.749798 29 C 6.585627 8.990989 8.552686 12.886078 9.541930 30 C 5.873682 8.212568 7.955526 12.698471 9.081168 31 C 4.527070 6.846633 6.598054 11.454777 7.748058 32 H 6.802804 8.005332 7.101891 8.873147 7.178150 33 H 5.698871 7.611657 7.191976 11.227942 8.045569 34 H 2.460201 4.202808 3.182933 7.075779 3.778209 35 H 2.119956 4.266538 4.328863 9.791095 5.699074 36 H 3.490068 1.079748 2.208443 6.611019 2.939616 37 H 4.822920 2.753721 2.729042 4.585018 2.160864 38 H 6.859963 5.077693 4.648960 2.674669 3.403797 39 H 6.179716 5.875572 4.633400 2.675694 3.403840 40 H 3.777654 4.022562 2.686045 4.594348 2.150580 41 H 4.905038 7.145911 6.287212 9.748826 6.910655 42 H 7.650944 10.058866 9.630633 13.905063 10.613968 43 H 6.516826 8.770548 8.654113 13.589166 9.854769 44 H 3.358763 5.097518 4.952790 9.790362 6.060769 45 H 2.576697 3.927786 3.506630 8.031627 4.421950 46 H 2.771951 4.807615 4.203921 8.591821 5.104251 47 H 2.697760 4.501678 4.416740 9.467368 5.611229 48 H 3.440290 5.716855 5.413120 10.250994 6.539244 21 22 23 24 25 21 C 0.000000 22 C 1.385597 0.000000 23 C 2.407703 1.399552 0.000000 24 C 2.788637 2.426044 1.398990 0.000000 25 C 2.413992 2.788852 2.407823 1.386157 0.000000 26 C 8.007728 9.045050 9.002078 7.908972 6.706093 27 C 8.682591 9.585819 9.343939 8.138462 7.062329 28 C 10.065804 10.969288 10.704895 9.479424 8.427520 29 C 10.820283 11.823436 11.686064 10.516190 9.382851 30 C 10.294249 11.397784 11.422889 10.347108 9.124377 31 C 8.937395 10.065220 10.150211 9.124861 7.869882 32 H 7.934014 8.366367 8.091688 7.344545 6.857604 33 H 9.044102 10.000930 10.060923 9.174056 8.127609 34 H 5.096713 5.982581 5.822332 4.712971 3.531783 35 H 6.793287 8.061557 8.386361 7.535073 6.162637 36 H 2.942408 4.261603 5.272021 5.280609 4.280609 37 H 1.084462 2.133573 3.385827 3.872854 3.401541 38 H 2.147154 1.083887 2.157021 3.407674 3.872711 39 H 3.872612 3.407798 2.156480 1.083983 2.147769 40 H 3.395203 3.872406 3.391063 2.142752 1.083570 41 H 8.243838 9.032160 8.658308 7.400100 6.425759 42 H 11.898376 12.890434 12.725166 11.535710 10.424222 43 H 11.020688 12.176385 12.284976 11.255661 10.000234 44 H 6.998094 8.150584 8.471359 7.718921 6.494555 45 H 5.340382 6.428724 6.725348 6.024576 4.850972 46 H 6.463028 7.449954 7.320333 6.160280 4.928913 47 H 6.816732 7.973833 8.116460 7.143510 5.827427 48 H 7.844773 8.946910 8.939125 7.825574 6.543423 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405849 1.385382 0.000000 29 C 2.824873 2.428750 1.385027 0.000000 30 C 2.442888 2.786029 2.381066 1.390394 0.000000 31 C 1.394832 2.379001 2.720769 2.393900 1.384248 32 H 5.569019 5.504487 6.286938 7.056181 7.107680 33 H 3.042093 3.525287 3.900265 3.889599 3.446301 34 H 3.197065 3.608708 4.993198 5.876813 5.635319 35 H 2.757493 4.039225 4.997818 5.054433 4.098319 36 H 7.296722 8.317400 9.605973 10.030518 9.207546 37 H 8.305227 9.120680 10.489328 11.129278 10.478947 38 H 10.016301 10.601821 11.986098 12.810040 12.338669 39 H 8.136852 8.182100 9.470291 10.599994 10.572422 40 H 5.901607 6.143136 7.486743 8.491135 8.323716 41 H 2.145776 1.081632 2.146207 3.402928 3.867556 42 H 3.907845 3.404512 2.147309 1.083163 2.162454 43 H 3.409950 3.868944 3.377690 2.162440 1.083413 44 H 2.749630 3.988855 4.923833 4.982587 4.054673 45 H 3.461235 4.469558 5.690295 6.120794 5.429625 46 H 3.332304 3.678647 4.771956 5.477855 5.250106 47 H 4.010972 4.743621 5.668207 5.992047 5.428103 48 H 2.669215 3.205920 3.957829 4.273115 3.878587 31 32 33 34 35 31 C 0.000000 32 H 6.412129 0.000000 33 H 2.986757 4.162025 0.000000 34 H 4.435333 5.005933 4.923275 0.000000 35 H 2.822687 7.125949 4.725423 3.495773 0.000000 36 H 7.844055 8.817877 8.541744 5.242703 5.211693 37 H 9.100152 8.391406 9.217679 5.626998 6.805712 38 H 10.991582 9.111927 10.833793 7.003216 8.928571 39 H 9.426385 7.393543 9.452154 4.998798 8.072905 40 H 7.127055 6.506775 7.553154 2.756899 5.623718 41 H 3.366901 5.161821 4.103422 3.168200 4.521880 42 H 3.386795 7.816425 4.651710 6.930081 6.061911 43 H 2.135448 7.901031 3.968650 6.556968 4.570900 44 H 2.818303 5.160007 2.703244 3.631388 2.566304 45 H 4.112556 4.600466 3.799749 2.536931 3.068871 46 H 4.259889 7.383617 6.171626 2.653764 3.061275 47 H 4.434644 8.582879 6.759362 3.896681 2.513796 48 H 3.079043 7.835395 5.638522 3.748028 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.336608 0.000000 38 H 4.727045 2.458060 0.000000 39 H 6.291072 4.956791 4.302383 0.000000 40 H 4.746651 4.297492 4.956272 2.472722 0.000000 41 H 8.221643 8.793494 10.070465 7.341207 5.461849 42 H 11.094488 12.212367 13.881505 11.578857 9.512853 43 H 9.716352 11.121561 13.085425 11.533482 9.241236 44 H 5.987819 7.000913 8.947004 8.243636 6.076237 45 H 4.833519 5.444984 7.240923 6.599610 4.559984 46 H 5.818576 6.900633 8.477174 6.381472 4.041138 47 H 5.393724 7.007617 8.908088 7.554450 5.156256 48 H 6.714692 8.126297 9.937626 8.086888 5.700813 41 42 43 44 45 41 H 0.000000 42 H 4.287691 0.000000 43 H 4.950552 2.519188 0.000000 44 H 4.471389 5.979409 4.534683 0.000000 45 H 4.538832 7.175898 6.085584 1.772361 0.000000 46 H 3.518026 6.438083 6.084762 4.762073 4.408656 47 H 4.912242 6.911915 6.008891 4.910537 4.851415 48 H 3.563478 5.174685 4.577233 4.425578 4.754901 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774316 1.771403 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321112 0.0729818 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5294065694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4869524862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000021 0.000002 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3655 3652. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2800 2681. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99458648 A.U. after 3 cycles NFock= 3 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 0.000000075 0.000001627 0.000000919 2 9 0.000000333 0.000001735 0.000001132 3 9 -0.000001183 -0.000000068 -0.000000455 4 8 -0.000000332 -0.000000243 -0.000000178 5 7 0.000001198 -0.000000261 0.000000093 6 7 0.000001534 -0.000001150 0.000000046 7 7 0.000001584 -0.000001169 -0.000000105 8 7 -0.000000408 0.000000246 0.000000004 9 7 -0.000000163 -0.000003068 -0.000001691 10 6 0.000001642 -0.000001354 -0.000000327 11 6 0.000001744 -0.000000234 0.000000292 12 6 0.000000815 0.000000145 0.000000495 13 6 -0.000000062 0.000000455 0.000000282 14 6 -0.000000499 0.000001088 0.000000495 15 6 -0.000001403 0.000001287 0.000000297 16 6 -0.000000156 0.000000897 0.000000445 17 6 0.000000010 0.000000904 0.000000578 18 6 0.000000102 0.000000150 0.000000063 19 6 -0.000000278 -0.000002278 -0.000001840 20 6 -0.000000074 -0.000000495 -0.000000354 21 6 0.000000240 -0.000000661 -0.000000225 22 6 0.000000384 -0.000001415 -0.000000689 23 6 -0.000000074 -0.000001869 -0.000001013 24 6 -0.000000561 -0.000001575 -0.000001033 25 6 -0.000000450 -0.000000893 -0.000000755 26 6 -0.000000337 0.000000704 0.000000316 27 6 -0.000000568 0.000000190 -0.000000169 28 6 -0.000000803 0.000000334 -0.000000082 29 6 -0.000000632 0.000000994 0.000000371 30 6 -0.000000220 0.000001384 0.000000824 31 6 0.000000020 0.000001228 0.000000612 32 1 0.000001896 -0.000002040 -0.000000550 33 1 0.000001501 0.000000067 0.000000626 34 1 -0.000000298 -0.000000257 -0.000000294 35 1 -0.000000206 0.000001569 0.000000885 36 1 0.000000293 0.000000962 0.000000727 37 1 0.000000640 -0.000000249 0.000000111 38 1 0.000000567 -0.000001417 -0.000000595 39 1 -0.000000890 -0.000001980 -0.000001530 40 1 -0.000000829 -0.000000800 -0.000000832 41 1 -0.000000821 -0.000000279 -0.000000454 42 1 -0.000000712 0.000001065 0.000000396 43 1 0.000000015 0.000001870 0.000001147 44 1 0.000001146 0.000000756 0.000000850 45 1 0.000001022 0.000000203 0.000000494 46 1 -0.000001625 0.000000758 -0.000000118 47 1 -0.000001639 0.000001701 0.000000448 48 1 -0.000001540 0.000001438 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003068 RMS 0.000000954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000590 RMS 0.000000127 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 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 DE= 1.00D-10 DEPred=-7.49D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- -1.49044 0.00000 0.00007 0.00150 0.00177 Eigenvalues --- 0.00310 0.00321 0.00781 0.00867 0.00940 Eigenvalues --- 0.01158 0.01321 0.01599 0.01652 0.01759 Eigenvalues --- 0.01795 0.01985 0.02018 0.02040 0.02119 Eigenvalues --- 0.02160 0.02182 0.02194 0.02226 0.02238 Eigenvalues --- 0.02275 0.02308 0.02333 0.02401 0.02519 Eigenvalues --- 0.02765 0.02821 0.03028 0.03386 0.03557 Eigenvalues --- 0.03783 0.04513 0.04975 0.05121 0.05288 Eigenvalues --- 0.05552 0.05647 0.05899 0.06145 0.06579 Eigenvalues --- 0.07429 0.08134 0.08793 0.09209 0.11311 Eigenvalues --- 0.11534 0.12151 0.12339 0.13634 0.13838 Eigenvalues --- 0.14428 0.14966 0.15219 0.15558 0.15609 Eigenvalues --- 0.15863 0.15954 0.16028 0.16148 0.16249 Eigenvalues --- 0.16407 0.17062 0.17889 0.18707 0.19547 Eigenvalues --- 0.20052 0.20986 0.21724 0.21876 0.22415 Eigenvalues --- 0.22685 0.23131 0.23228 0.23608 0.24338 Eigenvalues --- 0.24857 0.24940 0.25452 0.25928 0.27108 Eigenvalues --- 0.27642 0.28663 0.29517 0.30286 0.31162 Eigenvalues --- 0.31697 0.32820 0.33576 0.34295 0.34502 Eigenvalues --- 0.34647 0.34907 0.35100 0.35329 0.35375 Eigenvalues --- 0.35503 0.35539 0.35596 0.35673 0.35718 Eigenvalues --- 0.35870 0.36214 0.36449 0.36575 0.37223 Eigenvalues --- 0.38185 0.39775 0.40019 0.40922 0.42314 Eigenvalues --- 0.42529 0.43974 0.44852 0.45573 0.45766 Eigenvalues --- 0.46650 0.46830 0.47795 0.48138 0.48550 Eigenvalues --- 0.49161 0.50500 0.51586 0.52188 0.52745 Eigenvalues --- 0.54663 0.55992 0.58044 0.59725 0.65504 Eigenvalues --- 0.68825 0.77673 1.31162 Eigenvalue 2 is 7.42D-10 Eigenvector: D65 D63 D66 D64 D67 1 -0.31067 -0.30813 -0.29911 -0.29657 -0.25002 D68 D74 D59 D57 D58 1 -0.23846 0.19663 0.17471 0.16954 0.16059 Eigenvalue 3 is 6.62D-05 Eigenvector: D50 D48 D7 D52 D10 1 -0.24262 -0.23345 -0.22485 -0.20752 0.20483 D6 D12 D8 D5 D9 1 -0.20327 0.18576 -0.17727 -0.15914 -0.15817 Use linear search instead of GDIIS. RFO step: Lambda=-1.49044112D+00 EMin=-1.49044111D+00 I= 1 Eig= -1.49D+00 Dot1= -1.68D-07 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.68D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -2.17D-08. Quartic linear search produced a step of -0.83532. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05046711 RMS(Int)= 0.00046998 Iteration 2 RMS(Cart)= 0.00101355 RMS(Int)= 0.00001824 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00000 0.00000 0.01588 0.01588 3.29229 R2 3.24710 0.00000 0.00000 -0.00664 -0.00665 3.24045 R3 2.56071 0.00000 0.00000 -0.00902 -0.00902 2.55169 R4 2.54006 0.00000 0.00000 0.02063 0.02063 2.56069 R5 2.65275 0.00000 0.00000 0.02104 0.02104 2.67379 R6 1.84019 0.00000 0.00000 0.00287 0.00287 1.84306 R7 2.55535 0.00000 0.00000 0.01592 0.01593 2.57128 R8 2.54098 0.00000 0.00000 -0.00682 -0.00680 2.53418 R9 2.73450 0.00000 0.00000 -0.01501 -0.01501 2.71949 R10 2.49438 0.00000 0.00000 -0.00631 -0.00632 2.48806 R11 2.56899 0.00000 0.00000 -0.00394 -0.00396 2.56503 R12 2.49619 0.00000 0.00000 0.02848 0.02848 2.52467 R13 2.46168 0.00000 0.00000 -0.02133 -0.02132 2.44036 R14 2.60707 0.00000 0.00000 0.02368 0.02368 2.63075 R15 2.19156 0.00000 0.00000 -0.00583 -0.00583 2.18573 R16 2.04232 0.00000 0.00000 0.00418 0.00418 2.04650 R17 2.04185 0.00000 0.00000 0.00437 0.00438 2.04623 R18 2.93585 0.00000 0.00000 -0.02539 -0.02538 2.91047 R19 2.06071 0.00000 0.00000 0.00195 0.00195 2.06266 R20 2.06051 0.00000 0.00000 0.00358 0.00358 2.06409 R21 2.95545 0.00000 0.00000 -0.00999 -0.00999 2.94546 R22 2.88414 0.00000 0.00000 -0.02890 -0.02890 2.85524 R23 2.90167 0.00000 0.00000 -0.00763 -0.00763 2.89404 R24 2.84670 0.00000 0.00000 -0.00018 -0.00018 2.84652 R25 2.06401 0.00000 0.00000 -0.00051 -0.00051 2.06350 R26 2.06352 0.00000 0.00000 -0.00031 -0.00031 2.06321 R27 2.06437 0.00000 0.00000 0.00024 0.00024 2.06461 R28 2.06412 0.00000 0.00000 -0.00235 -0.00235 2.06176 R29 2.58131 0.00000 0.00000 -0.00459 -0.00460 2.57671 R30 2.04043 0.00000 0.00000 -0.00222 -0.00222 2.03821 R31 2.78685 0.00000 0.00000 -0.00104 -0.00103 2.78581 R32 2.71295 0.00000 0.00000 0.00079 0.00079 2.71374 R33 2.64581 0.00000 0.00000 -0.00655 -0.00655 2.63927 R34 2.64502 0.00000 0.00000 -0.00453 -0.00453 2.64049 R35 2.61840 0.00000 0.00000 -0.00074 -0.00075 2.61765 R36 2.04934 0.00000 0.00000 0.00164 0.00164 2.05098 R37 2.64477 0.00000 0.00000 -0.00427 -0.00427 2.64050 R38 2.04825 0.00000 0.00000 -0.00423 -0.00423 2.04402 R39 2.64371 0.00000 0.00000 -0.00706 -0.00706 2.63665 R40 2.61946 0.00000 0.00000 0.00139 0.00139 2.62085 R41 2.04843 0.00000 0.00000 -0.00178 -0.00178 2.04665 R42 2.04765 0.00000 0.00000 0.00329 0.00329 2.05094 R43 2.63368 0.00000 0.00000 -0.01388 -0.01388 2.61980 R44 2.63585 0.00000 0.00000 -0.02481 -0.02481 2.61105 R45 2.61799 0.00000 0.00000 0.00629 0.00629 2.62428 R46 2.04399 0.00000 0.00000 -0.00064 -0.00064 2.04335 R47 2.61732 0.00000 0.00000 -0.00207 -0.00208 2.61524 R48 2.62746 0.00000 0.00000 -0.00213 -0.00213 2.62533 R49 2.04688 0.00000 0.00000 0.00167 0.00167 2.04855 R50 2.61585 0.00000 0.00000 -0.00301 -0.00301 2.61284 R51 2.04735 0.00000 0.00000 0.00149 0.00149 2.04885 A1 1.56308 0.00000 0.00000 0.00502 0.00503 1.56810 A2 1.86212 0.00000 0.00000 0.01225 0.01225 1.87438 A3 1.91280 0.00000 0.00000 -0.01259 -0.01257 1.90023 A4 2.11150 0.00000 0.00000 0.00375 0.00373 2.11524 A5 2.25693 0.00000 0.00000 0.00867 0.00866 2.26559 A6 1.78793 0.00000 0.00000 0.01350 0.01350 1.80143 A7 1.78558 0.00000 0.00000 -0.00254 -0.00257 1.78301 A8 1.95803 0.00000 0.00000 -0.00428 -0.00426 1.95377 A9 2.00944 0.00000 0.00000 -0.00251 -0.00254 2.00690 A10 2.12260 0.00000 0.00000 0.00328 0.00329 2.12589 A11 2.15112 0.00000 0.00000 -0.00073 -0.00073 2.15040 A12 1.92900 0.00000 0.00000 0.00417 0.00418 1.93318 A13 2.14431 0.00000 0.00000 0.00130 0.00129 2.14560 A14 2.20985 0.00000 0.00000 -0.00544 -0.00545 2.20441 A15 1.95458 0.00000 0.00000 0.01744 0.01747 1.97205 A16 1.90191 0.00000 0.00000 -0.01324 -0.01327 1.88864 A17 1.85913 0.00000 0.00000 -0.00068 -0.00063 1.85850 A18 1.93073 0.00000 0.00000 0.00246 0.00250 1.93323 A19 1.91786 0.00000 0.00000 -0.01280 -0.01280 1.90506 A20 1.89751 0.00000 0.00000 0.00651 0.00650 1.90401 A21 1.91420 0.00000 0.00000 -0.00057 -0.00058 1.91362 A22 1.92939 0.00000 0.00000 -0.01061 -0.01060 1.91879 A23 1.86905 0.00000 0.00000 0.00820 0.00812 1.87717 A24 1.91540 0.00000 0.00000 0.00780 0.00783 1.92323 A25 1.90785 0.00000 0.00000 0.00615 0.00616 1.91401 A26 1.92737 0.00000 0.00000 -0.01087 -0.01089 1.91648 A27 1.94366 0.00000 0.00000 -0.00349 -0.00347 1.94019 A28 1.92675 0.00000 0.00000 0.01026 0.01023 1.93698 A29 1.88490 0.00000 0.00000 -0.00054 -0.00057 1.88434 A30 1.91498 0.00000 0.00000 -0.01083 -0.01081 1.90417 A31 1.90259 0.00000 0.00000 0.00293 0.00292 1.90551 A32 1.88979 0.00000 0.00000 0.00197 0.00195 1.89174 A33 1.92222 0.00000 0.00000 0.00100 0.00101 1.92322 A34 1.92597 0.00000 0.00000 -0.00471 -0.00472 1.92125 A35 1.92860 0.00000 0.00000 -0.00205 -0.00205 1.92654 A36 1.89897 0.00000 0.00000 0.00131 0.00131 1.90028 A37 1.89624 0.00000 0.00000 0.00127 0.00127 1.89751 A38 1.89111 0.00000 0.00000 0.00335 0.00334 1.89445 A39 1.98463 0.00000 0.00000 -0.00060 -0.00060 1.98403 A40 2.14534 0.00000 0.00000 -0.00902 -0.00906 2.13628 A41 2.15313 0.00000 0.00000 0.00946 0.00942 2.16255 A42 1.92599 0.00000 0.00000 -0.00611 -0.00613 1.91986 A43 2.11023 0.00000 0.00000 0.00409 0.00410 2.11433 A44 2.24674 0.00000 0.00000 0.00195 0.00197 2.24870 A45 1.99293 0.00000 0.00000 0.00601 0.00600 1.99893 A46 2.08171 0.00000 0.00000 -0.00383 -0.00382 2.07790 A47 2.20849 0.00000 0.00000 -0.00220 -0.00220 2.20629 A48 2.11354 0.00000 0.00000 0.00428 0.00428 2.11782 A49 2.09043 0.00000 0.00000 -0.00358 -0.00358 2.08685 A50 2.07922 0.00000 0.00000 -0.00070 -0.00070 2.07852 A51 2.10642 0.00000 0.00000 -0.00129 -0.00129 2.10513 A52 2.09997 0.00000 0.00000 -0.00354 -0.00355 2.09642 A53 2.07665 0.00000 0.00000 0.00490 0.00490 2.08155 A54 2.08821 0.00000 0.00000 0.00365 0.00364 2.09185 A55 2.09969 0.00000 0.00000 -0.00229 -0.00230 2.09739 A56 2.09524 0.00000 0.00000 -0.00142 -0.00142 2.09382 A57 2.09189 0.00000 0.00000 0.00795 0.00794 2.09984 A58 2.09340 0.00000 0.00000 -0.00462 -0.00462 2.08878 A59 2.09788 0.00000 0.00000 -0.00334 -0.00334 2.09454 A60 2.08839 0.00000 0.00000 0.00110 0.00110 2.08949 A61 2.09505 0.00000 0.00000 -0.00180 -0.00180 2.09325 A62 2.09974 0.00000 0.00000 0.00071 0.00070 2.10044 A63 2.10620 0.00000 0.00000 0.00053 0.00052 2.10672 A64 2.08494 0.00000 0.00000 -0.00326 -0.00327 2.08167 A65 2.09203 0.00000 0.00000 0.00278 0.00276 2.09479 A66 2.09890 0.00000 0.00000 0.01832 0.01832 2.11721 A67 2.13989 0.00000 0.00000 -0.02506 -0.02506 2.11483 A68 2.04396 0.00000 0.00000 0.00682 0.00683 2.05079 A69 2.09311 0.00000 0.00000 -0.00604 -0.00605 2.08706 A70 2.08852 0.00000 0.00000 0.00553 0.00552 2.09404 A71 2.10155 0.00000 0.00000 0.00054 0.00054 2.10208 A72 2.06944 0.00000 0.00000 -0.00047 -0.00046 2.06898 A73 2.07592 0.00000 0.00000 -0.00123 -0.00123 2.07470 A74 2.13782 0.00000 0.00000 0.00170 0.00169 2.13951 A75 2.06238 0.00000 0.00000 -0.00498 -0.00499 2.05739 A76 2.10179 0.00000 0.00000 0.00347 0.00348 2.10527 A77 2.11901 0.00000 0.00000 0.00151 0.00151 2.12052 A78 2.08147 0.00000 0.00000 -0.00191 -0.00191 2.07956 A79 2.11863 0.00000 0.00000 -0.00010 -0.00010 2.11853 A80 2.08308 0.00000 0.00000 0.00201 0.00201 2.08509 A81 2.08402 0.00000 0.00000 -0.00960 -0.00960 2.07442 A82 2.05148 0.00000 0.00000 0.00518 0.00518 2.05666 A83 2.14763 0.00000 0.00000 0.00442 0.00443 2.15206 A84 3.14107 0.00000 0.00000 -0.00931 -0.00932 3.13175 A85 3.14240 0.00000 -0.00001 0.02484 0.02484 3.16723 D1 0.00007 0.00000 -0.00001 0.00408 0.00408 0.00415 D2 3.12797 0.00000 -0.00001 -0.00854 -0.00846 3.11951 D3 0.00816 0.00000 0.00001 -0.00504 -0.00501 0.00315 D4 -3.11254 0.00000 0.00000 -0.00229 -0.00227 -3.11481 D5 1.25267 0.00000 0.00001 -0.00054 -0.00053 1.25214 D6 -0.86165 0.00000 0.00000 -0.00307 -0.00310 -0.86475 D7 -2.96207 0.00000 0.00000 0.01119 0.01122 -2.95085 D8 0.00543 0.00000 0.00000 0.00084 0.00082 0.00625 D9 3.08586 0.00000 0.00000 -0.00162 -0.00161 3.08425 D10 -0.00664 0.00000 0.00000 0.00355 0.00356 -0.00308 D11 -3.14157 0.00000 0.00000 0.00019 0.00017 -3.14139 D12 -3.08045 0.00000 0.00000 0.00660 0.00660 -3.07385 D13 0.06780 0.00000 0.00000 0.00324 0.00322 0.07102 D14 -1.58915 0.00000 0.00000 0.00740 0.00736 -1.58179 D15 2.55223 0.00000 0.00000 0.00190 0.00194 2.55417 D16 0.50800 0.00000 0.00000 0.00137 0.00138 0.50938 D17 1.47796 0.00000 0.00000 0.00354 0.00349 1.48145 D18 -0.66385 0.00000 0.00000 -0.00195 -0.00192 -0.66577 D19 -2.70808 0.00000 0.00000 -0.00248 -0.00248 -2.71056 D20 -0.00267 0.00000 0.00000 -0.00496 -0.00498 -0.00765 D21 3.13202 0.00000 0.00000 0.00070 0.00069 3.13270 D22 -0.00112 0.00000 0.00000 0.00701 0.00698 0.00585 D23 -3.13568 0.00000 0.00000 0.00122 0.00121 -3.13447 D24 0.00460 0.00000 0.00000 -0.00600 -0.00602 -0.00142 D25 3.13922 0.00000 0.00000 -0.00244 -0.00246 3.13675 D26 -0.00829 0.00000 0.00001 -0.00184 -0.00183 -0.01012 D27 -3.13612 0.00000 0.00001 0.01101 0.01109 -3.12503 D28 0.01499 0.00000 0.00000 -0.00213 -0.00212 0.01287 D29 -3.13674 0.00000 0.00000 -0.00383 -0.00383 -3.14057 D30 0.94593 0.00000 0.00001 0.00728 0.00724 0.95317 D31 3.06866 0.00000 0.00001 -0.00125 -0.00129 3.06738 D32 -1.09834 0.00000 0.00001 -0.00587 -0.00588 -1.10422 D33 3.07129 0.00000 0.00001 0.00413 0.00415 3.07544 D34 -1.08916 0.00000 0.00001 -0.00439 -0.00437 -1.09354 D35 1.02702 0.00000 0.00001 -0.00902 -0.00897 1.01805 D36 -1.11661 0.00000 0.00001 0.00554 0.00556 -1.11106 D37 1.00612 0.00000 0.00001 -0.00298 -0.00296 1.00315 D38 3.12231 0.00000 0.00001 -0.00761 -0.00756 3.11475 D39 -1.03930 0.00000 -0.00001 0.00486 0.00481 -1.03448 D40 1.09244 0.00000 -0.00001 -0.00419 -0.00425 1.08819 D41 -3.12774 0.00000 -0.00001 0.00369 0.00365 -3.12409 D42 3.13028 0.00000 -0.00001 0.00731 0.00730 3.13758 D43 -1.02116 0.00000 -0.00001 -0.00175 -0.00176 -1.02293 D44 1.04184 0.00000 -0.00001 0.00614 0.00613 1.04797 D45 1.02587 0.00000 -0.00001 0.00156 0.00160 1.02747 D46 -3.12557 0.00000 -0.00001 -0.00750 -0.00747 -3.13304 D47 -1.06257 0.00000 -0.00001 0.00039 0.00043 -1.06214 D48 -0.03019 0.00000 -0.00001 -0.00244 -0.00249 -0.03268 D49 -3.13904 0.00000 0.00000 -0.00578 -0.00582 3.13832 D50 2.04237 0.00000 -0.00001 0.00488 0.00490 2.04727 D51 -1.06648 0.00000 0.00000 0.00154 0.00157 -1.06491 D52 -2.13190 0.00000 -0.00001 0.01166 0.01165 -2.12025 D53 1.04243 0.00000 0.00000 0.00831 0.00832 1.05075 D54 1.00572 0.00000 0.00000 0.00159 0.00161 1.00733 D55 3.10258 0.00000 0.00000 0.00085 0.00087 3.10345 D56 -1.08943 0.00000 0.00000 0.00067 0.00069 -1.08874 D57 -1.13280 0.00000 0.00000 -0.00156 -0.00158 -1.13438 D58 0.96405 0.00000 0.00000 -0.00230 -0.00231 0.96174 D59 3.05523 0.00000 0.00000 -0.00248 -0.00249 3.05274 D60 3.08364 0.00000 0.00000 0.00065 0.00065 3.08429 D61 -1.10268 0.00000 0.00000 -0.00009 -0.00009 -1.10277 D62 0.98849 0.00000 0.00000 -0.00026 -0.00026 0.98823 D63 2.36884 0.00000 0.00000 0.01961 0.01964 2.38847 D64 -0.78776 0.00000 0.00000 0.00568 0.00570 -0.78206 D65 -1.76582 0.00000 0.00000 0.01475 0.01474 -1.75108 D66 1.36077 0.00000 0.00000 0.00082 0.00080 1.36157 D67 0.30883 0.00000 0.00000 0.01323 0.01322 0.32205 D68 -2.84777 0.00000 0.00000 -0.00070 -0.00072 -2.84849 D69 -0.01464 0.00000 -0.00001 0.00517 0.00515 -0.00949 D70 3.13796 0.00000 -0.00001 0.00702 0.00701 -3.13822 D71 3.10397 0.00000 0.00000 0.00217 0.00216 3.10614 D72 -0.02662 0.00000 0.00000 0.00402 0.00403 -0.02259 D73 2.83222 0.00000 0.00002 0.01991 0.01993 2.85215 D74 -0.30746 0.00000 0.00002 0.02063 0.02065 -0.28681 D75 -0.32088 0.00000 0.00002 0.01803 0.01805 -0.30283 D76 2.82263 0.00000 0.00002 0.01875 0.01877 2.84140 D77 3.13188 0.00000 0.00000 -0.00395 -0.00394 3.12795 D78 -0.02870 0.00000 0.00000 0.00055 0.00055 -0.02815 D79 -0.01162 0.00000 0.00000 -0.00467 -0.00465 -0.01627 D80 3.11099 0.00000 0.00000 -0.00017 -0.00017 3.11082 D81 -3.13551 0.00000 0.00000 -0.00310 -0.00309 -3.13860 D82 -0.00003 0.00000 0.00000 0.00713 0.00711 0.00709 D83 0.00796 0.00000 0.00000 -0.00240 -0.00239 0.00556 D84 -3.13974 0.00000 -0.00001 0.00783 0.00781 -3.13193 D85 0.00727 0.00000 0.00000 0.00861 0.00862 0.01589 D86 3.13909 0.00000 0.00000 0.00155 0.00155 3.14065 D87 -3.11558 0.00000 0.00000 0.00426 0.00426 -3.11133 D88 0.01624 0.00000 0.00000 -0.00280 -0.00281 0.01343 D89 3.13853 0.00000 0.00000 -0.00889 -0.00890 3.12963 D90 0.00081 0.00000 0.00000 -0.00553 -0.00553 -0.00472 D91 0.00669 0.00000 0.00000 -0.00184 -0.00185 0.00484 D92 -3.13103 0.00000 0.00000 0.00152 0.00152 -3.12951 D93 3.14106 0.00000 0.00000 0.00189 0.00187 -3.14026 D94 0.00237 0.00000 0.00000 -0.00284 -0.00284 -0.00048 D95 -0.00441 0.00000 0.00000 -0.00144 -0.00145 -0.00586 D96 3.14008 0.00000 0.00001 -0.00617 -0.00616 3.13392 D97 -0.00004 0.00000 0.00000 0.00543 0.00543 0.00539 D98 -3.13550 0.00000 0.00000 -0.00482 -0.00483 -3.14033 D99 3.13865 0.00000 0.00000 0.01016 0.01016 -3.13438 D100 0.00318 0.00000 0.00000 -0.00009 -0.00010 0.00308 D101 -3.10910 0.00000 0.00000 -0.00465 -0.00469 -3.11379 D102 0.02649 0.00000 0.00000 0.00023 0.00020 0.02669 D103 0.00151 0.00000 0.00000 -0.00209 -0.00208 -0.00056 D104 3.13711 0.00000 0.00000 0.00279 0.00281 3.13991 D105 -0.02297 0.00000 0.00000 0.00413 0.00411 -0.01886 D106 3.10791 0.00000 0.00000 0.00454 0.00450 3.11242 D107 -3.13279 0.00000 0.00001 0.00065 0.00067 -3.13213 D108 -0.00191 0.00000 0.00000 0.00106 0.00107 -0.00085 D109 3.13955 0.00000 -0.00001 0.00564 0.00563 -3.13801 D110 -0.00013 0.00000 0.00000 0.00147 0.00146 0.00133 D111 0.00400 0.00000 0.00000 0.00071 0.00070 0.00471 D112 -3.13567 0.00000 0.00000 -0.00346 -0.00347 -3.13914 D113 -3.14063 0.00000 0.00001 -0.00389 -0.00389 3.13867 D114 0.00017 0.00000 0.00000 -0.00279 -0.00279 -0.00261 D115 -0.00096 0.00000 0.00000 0.00030 0.00030 -0.00066 D116 3.13984 0.00000 0.00000 0.00140 0.00140 3.14124 D117 0.00060 0.00000 0.00000 -0.00133 -0.00133 -0.00073 D118 3.14120 0.00000 0.00000 -0.00051 -0.00051 3.14068 D119 -3.14020 0.00000 0.00000 -0.00244 -0.00244 3.14055 D120 0.00040 0.00000 0.00000 -0.00163 -0.00163 -0.00122 D121 3.13193 0.00000 -0.00001 0.00098 0.00096 3.13289 D122 0.00086 0.00000 0.00000 0.00066 0.00066 0.00152 D123 -0.00869 0.00000 0.00000 0.00018 0.00017 -0.00852 D124 -3.13976 0.00000 0.00000 -0.00014 -0.00014 -3.13990 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.240410 0.000006 NO RMS Displacement 0.050282 0.000004 NO Predicted change in Energy=-1.164468D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978237 7.910174 6.648952 2 9 0 -1.983374 10.778855 2.918136 3 9 0 2.323789 9.463074 -0.088637 4 8 0 1.109851 8.398883 4.460273 5 7 0 1.147396 11.185274 5.065267 6 7 0 2.187804 10.928744 5.903808 7 7 0 2.752063 12.569524 4.463259 8 7 0 -0.488833 7.374603 6.487836 9 7 0 3.736589 4.253104 12.008560 10 6 0 3.110677 11.780111 5.507598 11 6 0 1.504241 12.160665 4.216955 12 6 0 -0.061989 10.407093 5.118263 13 6 0 -0.032718 9.185327 4.180978 14 6 0 -1.323800 8.332423 4.368347 15 6 0 -1.320427 7.113228 3.441564 16 6 0 -1.460587 7.867135 5.794454 17 6 0 -2.218708 7.221020 8.023222 18 6 0 -0.896642 7.007023 7.767139 19 6 0 2.964435 4.733782 11.294042 20 6 0 0.091465 6.426394 8.694364 21 6 0 -0.154135 6.356764 10.067475 22 6 0 0.778169 5.793425 10.923189 23 6 0 1.984760 5.306378 10.413924 24 6 0 2.246158 5.382855 9.045509 25 6 0 1.301273 5.937141 8.194961 26 6 0 0.071804 9.647520 2.746282 27 6 0 1.169188 9.323971 1.963339 28 6 0 1.243873 9.795580 0.659298 29 6 0 0.258913 10.587671 0.095650 30 6 0 -0.840825 10.913118 0.879689 31 6 0 -0.907785 10.437928 2.176395 32 1 0 4.079233 11.836767 5.988737 33 1 0 0.843750 12.544053 3.449323 34 1 0 0.959052 7.959872 5.318034 35 1 0 -2.182046 8.963319 4.128020 36 1 0 -2.779767 6.996013 8.916478 37 1 0 -1.075881 6.757700 10.476840 38 1 0 0.580931 5.744000 11.985553 39 1 0 3.184765 5.011462 8.652998 40 1 0 1.498983 5.998028 7.129549 41 1 0 1.960286 8.708905 2.369608 42 1 0 0.349950 10.938718 -0.925935 43 1 0 -1.645014 11.530691 0.495787 44 1 0 -0.900157 11.062240 4.874005 45 1 0 -0.165198 10.064614 6.150303 46 1 0 -0.436468 6.500252 3.628407 47 1 0 -2.213357 6.507961 3.614719 48 1 0 -1.312811 7.429625 2.397439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810204 0.000000 3 F 8.713099 5.415129 0.000000 4 O 4.662791 4.196486 4.826876 0.000000 5 N 5.500471 3.817993 5.559910 2.851562 0.000000 6 N 6.029510 5.131806 6.170582 3.105798 1.360665 7 N 7.702151 5.293228 5.527495 4.482311 2.203070 8 N 2.551456 5.154158 7.451346 2.777761 4.384308 9 N 9.337476 12.567387 13.246961 9.003548 10.147325 10 C 7.304381 5.801481 6.107839 4.066067 2.098562 11 C 6.638817 3.969860 5.146531 3.790218 1.341030 12 C 4.133052 2.944569 5.804733 2.416417 1.439092 13 C 4.048826 2.817651 4.884658 1.414908 2.484838 14 C 2.848967 2.919448 5.869241 2.436293 3.838133 15 C 3.697404 3.761688 5.591459 2.932052 5.030718 16 C 1.742206 4.126090 7.174906 2.944477 4.282911 17 C 1.714771 6.226996 9.563647 5.016102 5.982931 18 C 2.529637 6.238632 8.838358 4.110797 5.379217 19 C 8.184235 11.453363 12.342691 7.973259 9.149919 20 C 3.975977 7.524207 9.557500 4.780727 6.077193 21 C 4.698398 8.603142 10.905773 6.099888 7.073229 22 C 6.071270 9.826571 11.709636 6.976225 7.970170 23 C 6.751748 10.093608 11.300303 6.765723 7.991916 24 C 6.278944 9.195132 10.004341 5.604642 7.121633 25 C 4.959558 7.878831 9.060670 4.477132 6.112410 26 C 5.248996 2.352277 3.625221 2.361017 2.983166 27 C 6.415211 3.600969 2.358614 2.663454 3.617580 28 C 7.566831 4.060087 1.355059 4.051683 4.620944 29 C 7.784208 3.609824 2.358473 4.956291 5.083663 30 C 6.846210 2.340665 3.613180 4.790312 4.641784 31 C 5.538960 1.350297 4.064946 3.666696 3.623241 32 H 8.103203 6.877716 6.756513 4.792962 3.142119 33 H 6.805736 3.375013 4.919361 4.274958 2.133017 34 H 4.156448 4.729064 5.775310 0.975307 3.240769 35 H 2.845722 2.190767 6.191325 3.356422 4.111046 36 H 2.452908 7.136122 10.640713 6.079057 6.914068 37 H 4.427176 8.609718 11.423927 6.608327 7.336994 38 H 6.770473 10.683795 12.753632 7.997375 8.821491 39 H 7.099389 9.636447 9.847553 5.775710 7.425539 40 H 4.892114 7.260792 8.049165 3.611171 5.593960 41 H 6.583295 4.487542 2.596897 2.278208 3.749636 42 H 8.810665 4.499649 2.602814 6.003287 6.049068 43 H 7.262717 2.558813 4.513091 5.754533 5.366286 44 H 4.171855 2.253684 6.130169 3.362258 2.060143 45 H 3.578192 3.776614 6.743981 2.693811 2.038647 46 H 4.191916 4.604763 5.496704 2.586098 5.150012 47 H 3.428967 4.333435 6.559972 3.915898 5.939361 48 H 4.591288 3.455158 4.851840 3.326264 5.222530 6 7 8 9 10 6 N 0.000000 7 N 2.255156 0.000000 8 N 4.487471 6.448994 0.000000 9 N 9.177740 11.272254 7.620784 0.000000 10 C 1.316625 1.357358 5.772854 9.965446 0.000000 11 C 2.197808 1.335998 5.660003 11.323516 2.095523 12 C 2.439421 3.608882 3.354686 9.988842 3.478875 13 C 3.307320 4.391750 2.967888 9.990272 4.286462 14 C 4.629243 5.880025 2.471199 10.031014 5.731407 15 C 5.738336 6.884780 3.168540 10.351191 6.758919 16 C 4.764050 6.452205 1.291384 8.870568 6.024128 17 C 6.136489 8.123324 2.318074 7.756095 7.450907 18 C 5.325947 7.427656 1.392134 6.858612 6.629215 19 C 8.248354 10.397286 6.480634 1.156637 9.118941 20 C 5.696754 7.919538 2.470751 5.384609 6.923395 21 C 6.612398 8.857291 3.736554 4.830210 7.801549 22 C 7.317975 9.567782 4.876246 3.507544 8.402953 23 C 7.210643 9.420852 5.080392 2.592520 8.200545 24 C 6.374212 8.538217 4.241335 3.503911 7.361324 25 C 5.563400 7.747186 2.860953 4.828072 6.681030 26 C 4.011105 4.320868 4.413581 11.327849 4.626830 27 C 4.374948 4.391891 5.198090 11.541737 4.729035 28 C 5.447932 4.943634 6.544866 12.873944 5.561415 29 C 6.129572 5.405510 7.193259 13.933356 6.232468 30 C 5.866397 5.338024 6.640504 13.753555 6.146836 31 C 4.870029 4.813308 5.305469 12.509745 5.389472 32 H 2.099814 2.150674 6.405250 9.688530 1.082962 33 H 3.231131 2.161105 6.142602 12.262500 3.155799 34 H 3.266063 5.019404 1.951243 8.137443 4.388582 35 H 5.109982 6.120664 3.310547 10.923337 6.152274 36 H 7.015648 9.027531 3.360060 7.716697 8.318977 37 H 6.997276 9.197478 4.078890 5.637290 8.212505 38 H 8.151763 10.386843 5.833365 3.490198 9.208592 39 H 6.600470 8.652482 4.875211 3.484166 7.464157 40 H 5.127268 7.201657 2.501633 5.644147 6.217778 41 H 4.179716 4.462584 4.973767 10.766560 4.539018 42 H 7.072709 6.121527 8.268645 14.948844 7.051235 43 H 6.655790 6.012844 7.383392 14.644756 6.913542 44 H 3.257886 3.972320 4.046270 10.897964 4.123538 45 H 2.518750 4.198940 2.730353 9.127802 3.753312 46 H 5.628126 6.906502 2.990580 9.627618 6.632534 47 H 6.644809 7.881495 3.461193 10.532939 7.728124 48 H 6.065704 6.870907 4.172926 11.311957 6.940249 11 12 13 14 15 11 C 0.000000 12 C 2.518025 0.000000 13 C 3.349055 1.540153 0.000000 14 C 4.761951 2.541416 1.558668 0.000000 15 C 5.835804 3.904425 2.549220 1.531462 0.000000 16 C 5.450973 2.977364 2.525816 1.506314 2.474694 17 C 7.262790 4.820922 4.837344 3.923543 4.670131 18 C 6.702840 4.390178 4.283914 3.673000 4.347582 19 C 10.362236 8.915490 8.910380 8.905304 9.256524 20 C 7.411140 5.353318 5.291294 4.934607 5.482435 21 C 8.406192 6.395964 6.531949 6.144217 6.770168 22 C 9.275909 7.462504 7.590780 7.336943 7.881669 23 C 9.252814 7.632201 7.613545 7.526786 7.924820 24 C 8.354884 6.781871 6.581469 6.581823 6.864322 25 C 7.389044 5.595089 5.333133 5.222199 5.554393 26 C 3.245097 2.494223 1.510927 2.511630 2.973947 27 C 3.638390 3.555629 2.526207 3.603085 3.642900 28 C 4.279994 4.686321 3.795303 4.742450 4.638066 29 C 4.583700 5.036093 4.329148 5.084001 5.075551 30 C 4.265332 4.339142 3.812716 4.366232 4.607861 31 C 3.598552 3.061194 2.520537 3.067715 3.581139 32 H 3.142405 4.466701 5.215962 6.640697 7.612900 33 H 1.082818 2.858728 3.547472 4.825009 5.846160 34 H 4.376787 2.659196 1.943771 2.500423 3.071477 35 H 4.880537 2.749492 2.161413 1.091958 2.153240 36 H 8.192183 5.783443 5.896129 4.958964 5.667283 37 H 8.662287 6.562042 6.827843 6.313074 7.048498 38 H 10.118163 8.325711 8.551649 8.267391 8.859441 39 H 8.579845 7.221399 6.911751 7.050828 7.202307 40 H 6.816254 5.091341 4.604243 4.587127 4.774304 41 H 3.941487 3.811633 2.734978 3.862890 3.802415 42 H 5.410625 6.081501 5.413075 6.133811 6.041488 43 H 4.915462 5.013555 4.656272 5.032775 5.319486 44 H 2.723854 1.091515 2.180720 2.808392 4.221754 45 H 3.304284 1.092269 2.160773 2.741936 4.169233 46 H 6.012738 4.198013 2.770916 2.166038 1.091803 47 H 6.792370 4.700241 3.499161 2.165163 1.092545 48 H 5.799065 4.222884 2.811074 2.167866 1.091037 16 17 18 19 20 16 C 0.000000 17 C 2.441234 0.000000 18 C 2.224705 1.363537 0.000000 19 C 7.722966 6.614348 5.702157 0.000000 20 C 3.590833 2.533528 1.474189 4.228146 0.000000 21 C 4.716647 3.031233 2.503139 3.723442 1.396639 22 C 5.967934 4.407846 3.773389 2.457669 2.416583 23 C 6.306140 5.201004 4.266162 1.436050 2.792111 24 C 5.520957 4.935478 3.761561 2.448085 2.419706 25 C 4.137050 3.750747 2.481635 3.717323 1.397286 26 C 3.848291 6.243433 5.754921 10.275035 6.764298 27 C 4.869859 7.254132 6.581792 10.552477 7.407033 28 C 6.115786 8.534941 7.929645 11.902938 8.788729 29 C 6.544796 8.962107 8.544477 12.922533 9.554170 30 C 5.815240 8.158444 7.918185 12.693422 9.059194 31 C 4.472685 6.800912 6.559546 11.430786 7.718473 32 H 6.818015 8.068972 7.158804 8.935403 7.245333 33 H 5.716919 7.657277 7.234031 11.271081 8.093340 34 H 2.467839 4.238173 3.217085 7.081095 3.808395 35 H 2.121113 4.267265 4.326955 9.784024 5.697047 36 H 3.499446 1.078573 2.206187 6.615615 2.935604 37 H 4.827379 2.746081 2.727045 4.592191 2.156312 38 H 6.856035 5.071453 4.644725 2.679519 3.396640 39 H 6.156740 5.871651 4.628703 2.664727 3.401801 40 H 3.746344 4.014422 2.676492 4.592263 2.147848 41 H 4.913300 7.186178 6.339699 9.821174 6.978889 42 H 7.607647 10.025303 9.621941 13.952227 10.629113 43 H 6.444495 8.692794 8.596289 13.566404 9.812537 44 H 3.371943 5.139175 4.981467 9.808228 6.088475 45 H 2.575573 3.976275 3.535255 8.041793 4.446883 46 H 2.758432 4.796904 4.194958 8.570211 5.093927 47 H 2.676801 4.465802 4.384677 9.430231 5.578679 48 H 3.428259 5.702070 5.402357 10.232886 6.529145 21 22 23 24 25 21 C 0.000000 22 C 1.385203 0.000000 23 C 2.407946 1.397292 0.000000 24 C 2.784657 2.418520 1.395255 0.000000 25 C 2.408444 2.781640 2.405995 1.386893 0.000000 26 C 8.029944 9.067238 9.016521 7.911728 6.705715 27 C 8.731124 9.638286 9.392475 8.176147 7.093742 28 C 10.114035 11.026404 10.763577 9.529179 8.466231 29 C 10.840133 11.852849 11.719103 10.542259 9.397488 30 C 10.278488 11.388779 11.415826 10.334113 9.102864 31 C 8.915887 10.045907 10.127018 9.093176 7.833272 32 H 8.036662 8.471589 8.161806 7.372719 6.884044 33 H 9.114728 10.071443 10.108982 9.196021 8.147496 34 H 5.134816 6.011986 5.836198 4.710810 3.533450 35 H 6.795858 8.061354 8.381412 7.523989 6.150713 36 H 2.937240 4.258170 5.272373 5.280042 4.277462 37 H 1.085332 2.136950 3.387892 3.869735 3.395755 38 H 2.143554 1.081649 2.152270 3.398127 3.863261 39 H 3.867665 3.399550 2.151244 1.083043 2.148074 40 H 3.390118 3.866929 3.391383 2.146535 1.085311 41 H 8.322290 9.113790 8.734346 7.464046 6.484729 42 H 11.920717 12.925137 12.766686 11.571211 10.445647 43 H 10.982234 12.145730 12.259150 11.226525 9.962213 44 H 7.047708 8.195719 8.493726 7.717263 6.491662 45 H 5.393747 6.474059 6.741037 6.009635 4.833962 46 H 6.446852 7.428916 7.302802 6.147361 4.918359 47 H 6.775052 7.929283 8.080667 7.116644 5.801472 48 H 7.830901 8.929600 8.924470 7.813601 6.532396 26 27 28 29 30 26 C 0.000000 27 C 1.386339 0.000000 28 C 2.398160 1.388711 0.000000 29 C 2.818642 2.431831 1.383927 0.000000 30 C 2.432858 2.782057 2.375591 1.389265 0.000000 31 C 1.381706 2.366456 2.709951 2.390211 1.382655 32 H 5.600518 5.566537 6.372490 7.133271 7.152795 33 H 3.078972 3.561318 3.936806 3.926396 3.478615 34 H 3.201448 3.627519 5.015453 5.888023 5.626733 35 H 2.730782 4.005831 4.945869 4.985660 4.018985 36 H 7.296113 8.328251 9.602515 9.997029 9.148398 37 H 8.332453 9.170920 10.535375 11.145379 10.460787 38 H 10.042949 10.658659 12.047359 12.842689 12.332128 39 H 8.128521 8.210470 9.515991 10.624638 10.557426 40 H 5.879512 6.153079 7.506706 8.489896 8.288157 41 H 2.142253 1.081294 2.149249 3.405190 3.863242 42 H 3.902530 3.409761 2.149146 1.084047 2.163072 43 H 3.399783 3.865626 3.373873 2.162021 1.084204 44 H 2.733742 3.971869 4.895411 4.939771 3.997539 45 H 3.437659 4.456434 5.675298 6.091985 5.381060 46 H 3.307837 3.650202 4.743243 5.447103 5.214628 47 H 3.979068 4.700913 5.612076 5.927901 5.363734 48 H 2.637785 3.152350 3.893008 4.212102 3.828976 31 32 33 34 35 31 C 0.000000 32 H 6.431256 0.000000 33 H 3.020593 4.173396 0.000000 34 H 4.415398 5.021522 4.951777 0.000000 35 H 2.758088 7.136007 4.736848 3.505644 0.000000 36 H 7.796141 8.891031 8.590716 5.277935 5.211228 37 H 9.081284 8.515585 9.303379 5.674457 6.811452 38 H 10.975829 9.236976 10.916824 7.036255 8.929663 39 H 9.388391 7.381270 9.449789 4.976837 8.055759 40 H 7.073823 6.484598 7.538159 2.724324 5.599294 41 H 3.354503 5.231782 4.137729 3.202614 4.507289 42 H 3.384840 7.907385 4.686558 6.944903 5.987960 43 H 2.135903 7.939345 3.993022 6.541099 4.480281 44 H 2.768921 5.161089 2.695682 3.643969 2.570059 45 H 4.059895 4.602371 3.802748 2.527163 3.061072 46 H 4.223242 7.378421 6.180499 2.633022 3.059960 47 H 4.383827 8.580724 6.768137 3.882462 2.508633 48 H 3.043484 7.835461 5.649300 3.737966 2.470363 36 37 38 39 40 36 H 0.000000 37 H 2.322660 0.000000 38 H 4.720280 2.459436 0.000000 39 H 6.291542 4.952661 4.292143 0.000000 40 H 4.743077 4.290849 4.948548 2.477110 0.000000 41 H 8.262179 8.874273 10.156756 7.392660 5.497153 42 H 11.055006 12.228540 13.919231 11.615701 9.519533 43 H 9.631148 11.078212 13.055855 11.505095 9.192490 44 H 6.033964 7.067652 9.002856 8.220662 6.040661 45 H 4.889172 5.521227 7.298942 6.558969 4.501726 46 H 5.805215 6.883034 8.452745 6.369955 4.031896 47 H 5.354219 6.960240 8.857909 7.534155 5.137658 48 H 6.696107 8.110755 9.917637 8.075129 5.687575 41 42 43 44 45 41 H 0.000000 42 H 4.292535 0.000000 43 H 4.946905 2.520239 0.000000 44 H 4.471278 5.934419 4.465765 0.000000 45 H 4.544149 7.148608 6.026010 1.778864 0.000000 46 H 3.493874 6.407845 6.048075 4.751658 4.374726 47 H 4.879934 6.842492 5.939576 4.904259 4.824306 48 H 3.514327 5.111098 4.532701 4.415830 4.726962 46 47 48 46 H 0.000000 47 H 1.776959 0.000000 48 H 1.773977 1.772630 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328653 0.0726653 0.0653332 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.7458132484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.7034506292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.65D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.057884 -0.006759 0.006281 Rot= 0.999999 0.000237 -0.000723 0.001268 Ang= 0.17 deg. B after Tr= -0.057897 -0.006757 0.006281 Rot= 0.999999 0.000237 -0.000723 0.001269 Ang= 0.17 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3633. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3644 3584. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3633. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3661 3571. Error on total polarization charges = 0.00928 SCF Done: E(RwB97XD) = -1794.99255872 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001720282 0.002267766 -0.003376260 2 9 -0.004932970 0.003169956 -0.000307141 3 9 -0.006588536 0.002129742 0.004910571 4 8 -0.002120767 0.003017882 -0.001350588 5 7 0.015912972 0.002778044 0.003425832 6 7 -0.006192525 -0.005680434 0.003095941 7 7 -0.013935022 -0.002017833 -0.003821115 8 7 0.004521519 -0.005922134 0.013650329 9 7 0.005691250 -0.002352751 0.004392718 10 6 -0.001492610 0.000544627 -0.002742616 11 6 0.011200305 0.006094163 -0.001782965 12 6 -0.005074240 0.002126319 0.006516457 13 6 0.006825540 -0.010663194 0.005184720 14 6 -0.001763839 -0.000561791 0.002280480 15 6 -0.000822888 -0.001432032 -0.000804106 16 6 -0.010464071 0.004383440 -0.003050884 17 6 0.002055013 0.000096041 -0.002714880 18 6 0.005118723 0.000567407 -0.004016135 19 6 -0.007002640 0.001738096 -0.003568223 20 6 -0.000116537 0.000783506 -0.002952349 21 6 -0.001514351 -0.000297551 0.002031321 22 6 -0.001132477 0.001087512 0.001418921 23 6 0.001496470 0.000022699 0.000665640 24 6 0.000131603 0.000637889 -0.003453125 25 6 0.002608486 -0.000380484 -0.001658996 26 6 0.003873256 -0.001888175 0.002368886 27 6 0.005470345 -0.000660771 -0.006650163 28 6 0.006967618 -0.003652518 -0.001990568 29 6 0.000699375 -0.000026841 -0.000904954 30 6 -0.001775392 0.001550337 -0.001411476 31 6 -0.004627787 0.005506294 -0.006384744 32 1 -0.001540512 -0.000347826 -0.000414727 33 1 0.001194351 -0.000457231 0.001073067 34 1 -0.001276775 0.002072630 -0.002007422 35 1 -0.000079836 -0.000964899 0.000676742 36 1 -0.000358470 -0.000227708 0.000593946 37 1 0.000754114 -0.000435325 0.000457824 38 1 -0.000344667 -0.000098932 0.001643036 39 1 0.000442092 -0.000355903 -0.000584886 40 1 0.000072159 -0.000584772 0.001321678 41 1 0.000207414 -0.000136811 0.000264806 42 1 0.000075220 -0.000281026 0.000692786 43 1 0.000380269 -0.000331052 0.000254403 44 1 -0.000195468 -0.001594551 0.001238530 45 1 -0.000500644 0.001501667 -0.000639514 46 1 -0.000050631 -0.000042450 -0.000060571 47 1 0.000150455 -0.000245829 -0.000572604 48 1 -0.000224611 -0.000435194 -0.000937618 ------------------------------------------------------------------- Cartesian Forces: Max 0.015912972 RMS 0.003778193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015735195 RMS 0.002623166 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 -- RFO/linear search Update second derivatives using D2CorX and points 29 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 30 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.04331128 RMS(Int)= 0.00044711 Iteration 2 RMS(Cart)= 0.00092832 RMS(Int)= 0.00001102 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00001102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29229 -0.00298 0.00000 -0.00946 -0.00945 3.28285 R2 3.24045 0.00335 0.00000 0.01064 0.01064 3.25108 R3 2.55169 0.00456 0.00000 0.01449 0.01449 2.56618 R4 2.56069 -0.00848 0.00000 -0.02696 -0.02696 2.53373 R5 2.67379 -0.00624 0.00000 -0.01981 -0.01981 2.65397 R6 1.84306 -0.00250 0.00000 -0.00795 -0.00795 1.83512 R7 2.57128 -0.00651 0.00000 -0.02068 -0.02065 2.55063 R8 2.53418 0.00236 0.00000 0.00751 0.00755 2.54173 R9 2.71949 0.00486 0.00000 0.01544 0.01544 2.73493 R10 2.48806 0.00151 0.00000 0.00479 0.00477 2.49283 R11 2.56503 0.00204 0.00000 0.00647 0.00643 2.57146 R12 2.52467 -0.01574 0.00000 -0.05000 -0.05001 2.47466 R13 2.44036 0.01120 0.00000 0.03560 0.03560 2.47596 R14 2.63075 -0.00865 0.00000 -0.02747 -0.02748 2.60327 R15 2.18573 0.00749 0.00000 0.02380 0.02380 2.20953 R16 2.04650 -0.00158 0.00000 -0.00502 -0.00502 2.04148 R17 2.04623 -0.00165 0.00000 -0.00524 -0.00524 2.04099 R18 2.91047 0.00597 0.00000 0.01897 0.01897 2.92943 R19 2.06266 -0.00108 0.00000 -0.00344 -0.00344 2.05922 R20 2.06409 -0.00103 0.00000 -0.00327 -0.00327 2.06082 R21 2.94546 0.00378 0.00000 0.01200 0.01200 2.95745 R22 2.85524 0.01032 0.00000 0.03280 0.03280 2.88804 R23 2.89404 0.00315 0.00000 0.01002 0.01002 2.90406 R24 2.84652 0.00045 0.00000 0.00143 0.00143 2.84795 R25 2.06350 -0.00064 0.00000 -0.00205 -0.00205 2.06146 R26 2.06321 -0.00003 0.00000 -0.00009 -0.00009 2.06312 R27 2.06461 -0.00008 0.00000 -0.00025 -0.00025 2.06437 R28 2.06176 0.00077 0.00000 0.00244 0.00244 2.06420 R29 2.57671 0.00177 0.00000 0.00563 0.00562 2.58233 R30 2.03821 0.00073 0.00000 0.00231 0.00231 2.04051 R31 2.78581 0.00064 0.00000 0.00205 0.00205 2.78786 R32 2.71374 -0.00014 0.00000 -0.00044 -0.00044 2.71330 R33 2.63927 0.00360 0.00000 0.01143 0.01143 2.65069 R34 2.64049 0.00258 0.00000 0.00820 0.00820 2.64869 R35 2.61765 0.00013 0.00000 0.00041 0.00041 2.61807 R36 2.05098 -0.00063 0.00000 -0.00200 -0.00200 2.04898 R37 2.64050 0.00189 0.00000 0.00600 0.00600 2.64650 R38 2.04402 0.00168 0.00000 0.00532 0.00532 2.04934 R39 2.63665 0.00371 0.00000 0.01179 0.01179 2.64844 R40 2.62085 -0.00057 0.00000 -0.00181 -0.00181 2.61904 R41 2.04665 0.00072 0.00000 0.00228 0.00228 2.04893 R42 2.05094 -0.00132 0.00000 -0.00419 -0.00419 2.04675 R43 2.61980 0.00665 0.00000 0.02112 0.02113 2.64093 R44 2.61105 0.01544 0.00000 0.04908 0.04909 2.66014 R45 2.62428 -0.00328 0.00000 -0.01041 -0.01043 2.61386 R46 2.04335 0.00033 0.00000 0.00105 0.00105 2.04439 R47 2.61524 0.00059 0.00000 0.00186 0.00184 2.61709 R48 2.62533 0.00145 0.00000 0.00461 0.00460 2.62993 R49 2.04855 -0.00074 0.00000 -0.00234 -0.00234 2.04621 R50 2.61284 0.00160 0.00000 0.00509 0.00510 2.61794 R51 2.04885 -0.00056 0.00000 -0.00178 -0.00178 2.04707 A1 1.56810 -0.00317 0.00000 -0.01008 -0.01006 1.55804 A2 1.87438 -0.00354 0.00000 -0.01124 -0.01124 1.86314 A3 1.90023 0.00545 0.00000 0.01732 0.01738 1.91761 A4 2.11524 -0.00239 0.00000 -0.00760 -0.00763 2.10761 A5 2.26559 -0.00307 0.00000 -0.00974 -0.00977 2.25582 A6 1.80143 -0.00786 0.00000 -0.02498 -0.02495 1.77648 A7 1.78301 -0.00046 0.00000 -0.00145 -0.00152 1.78149 A8 1.95377 0.00094 0.00000 0.00299 0.00298 1.95676 A9 2.00690 0.00317 0.00000 0.01007 0.01002 2.01692 A10 2.12589 -0.00200 0.00000 -0.00636 -0.00634 2.11955 A11 2.15040 -0.00117 0.00000 -0.00371 -0.00369 2.14671 A12 1.93318 -0.00030 0.00000 -0.00096 -0.00093 1.93225 A13 2.14560 0.00040 0.00000 0.00126 0.00125 2.14685 A14 2.20441 -0.00010 0.00000 -0.00031 -0.00032 2.20408 A15 1.97205 -0.00420 0.00000 -0.01335 -0.01334 1.95872 A16 1.88864 0.00222 0.00000 0.00704 0.00704 1.89567 A17 1.85850 0.00079 0.00000 0.00250 0.00252 1.86102 A18 1.93323 0.00055 0.00000 0.00175 0.00176 1.93499 A19 1.90506 0.00199 0.00000 0.00633 0.00633 1.91140 A20 1.90401 -0.00132 0.00000 -0.00418 -0.00420 1.89981 A21 1.91362 -0.00002 0.00000 -0.00005 -0.00006 1.91356 A22 1.91879 0.00049 0.00000 0.00155 0.00156 1.92035 A23 1.87717 -0.00246 0.00000 -0.00781 -0.00782 1.86935 A24 1.92323 -0.00160 0.00000 -0.00508 -0.00509 1.91814 A25 1.91401 0.00079 0.00000 0.00251 0.00251 1.91652 A26 1.91648 0.00279 0.00000 0.00888 0.00888 1.92536 A27 1.94019 0.00104 0.00000 0.00331 0.00331 1.94351 A28 1.93698 -0.00200 0.00000 -0.00635 -0.00635 1.93063 A29 1.88434 0.00067 0.00000 0.00212 0.00212 1.88645 A30 1.90417 0.00112 0.00000 0.00357 0.00358 1.90775 A31 1.90551 -0.00083 0.00000 -0.00263 -0.00263 1.90288 A32 1.89174 -0.00004 0.00000 -0.00012 -0.00012 1.89162 A33 1.92322 -0.00015 0.00000 -0.00047 -0.00047 1.92276 A34 1.92125 0.00069 0.00000 0.00219 0.00219 1.92345 A35 1.92654 0.00084 0.00000 0.00268 0.00268 1.92922 A36 1.90028 -0.00030 0.00000 -0.00094 -0.00094 1.89933 A37 1.89751 -0.00033 0.00000 -0.00105 -0.00105 1.89647 A38 1.89445 -0.00080 0.00000 -0.00253 -0.00253 1.89192 A39 1.98403 0.00044 0.00000 0.00139 0.00140 1.98543 A40 2.13628 0.00020 0.00000 0.00063 0.00062 2.13690 A41 2.16255 -0.00063 0.00000 -0.00200 -0.00200 2.16055 A42 1.91986 0.00410 0.00000 0.01304 0.01304 1.93290 A43 2.11433 -0.00201 0.00000 -0.00638 -0.00638 2.10795 A44 2.24870 -0.00209 0.00000 -0.00664 -0.00664 2.24206 A45 1.99893 -0.00231 0.00000 -0.00734 -0.00736 1.99157 A46 2.07790 0.00085 0.00000 0.00269 0.00269 2.08059 A47 2.20629 0.00147 0.00000 0.00466 0.00467 2.21095 A48 2.11782 -0.00105 0.00000 -0.00334 -0.00334 2.11448 A49 2.08685 0.00107 0.00000 0.00341 0.00341 2.09026 A50 2.07852 -0.00002 0.00000 -0.00007 -0.00007 2.07845 A51 2.10513 0.00043 0.00000 0.00137 0.00137 2.10650 A52 2.09642 0.00056 0.00000 0.00178 0.00178 2.09820 A53 2.08155 -0.00099 0.00000 -0.00315 -0.00315 2.07839 A54 2.09185 -0.00091 0.00000 -0.00289 -0.00289 2.08896 A55 2.09739 0.00043 0.00000 0.00136 0.00136 2.09876 A56 2.09382 0.00048 0.00000 0.00154 0.00154 2.09536 A57 2.09984 -0.00171 0.00000 -0.00542 -0.00542 2.09442 A58 2.08878 0.00085 0.00000 0.00271 0.00271 2.09149 A59 2.09454 0.00086 0.00000 0.00272 0.00272 2.09726 A60 2.08949 -0.00021 0.00000 -0.00065 -0.00065 2.08884 A61 2.09325 0.00043 0.00000 0.00137 0.00137 2.09462 A62 2.10044 -0.00023 0.00000 -0.00072 -0.00072 2.09972 A63 2.10672 -0.00014 0.00000 -0.00046 -0.00046 2.10626 A64 2.08167 0.00059 0.00000 0.00187 0.00187 2.08354 A65 2.09479 -0.00044 0.00000 -0.00141 -0.00141 2.09338 A66 2.11721 -0.00745 0.00000 -0.02369 -0.02370 2.09352 A67 2.11483 0.01076 0.00000 0.03418 0.03417 2.14899 A68 2.05079 -0.00330 0.00000 -0.01050 -0.01048 2.04031 A69 2.08706 0.00162 0.00000 0.00516 0.00515 2.09221 A70 2.09404 -0.00095 0.00000 -0.00302 -0.00302 2.09102 A71 2.10208 -0.00067 0.00000 -0.00214 -0.00213 2.09995 A72 2.06898 -0.00097 0.00000 -0.00308 -0.00307 2.06591 A73 2.07470 -0.00042 0.00000 -0.00133 -0.00132 2.07338 A74 2.13951 0.00139 0.00000 0.00441 0.00439 2.14389 A75 2.05739 0.00184 0.00000 0.00586 0.00583 2.06322 A76 2.10527 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0.01287 0.00006 0.00000 0.00018 0.00018 0.01304 D29 -3.14057 0.00009 0.00000 0.00028 0.00028 -3.14029 D30 0.95317 -0.00078 0.00000 -0.00249 -0.00251 0.95066 D31 3.06738 -0.00121 0.00000 -0.00384 -0.00385 3.06353 D32 -1.10422 0.00175 0.00000 0.00556 0.00555 -1.09867 D33 3.07544 -0.00048 0.00000 -0.00152 -0.00152 3.07392 D34 -1.09354 -0.00090 0.00000 -0.00287 -0.00286 -1.09640 D35 1.01805 0.00206 0.00000 0.00653 0.00653 1.02459 D36 -1.11106 -0.00049 0.00000 -0.00155 -0.00155 -1.11260 D37 1.00315 -0.00091 0.00000 -0.00290 -0.00289 1.00027 D38 3.11475 0.00205 0.00000 0.00650 0.00651 3.12125 D39 -1.03448 -0.00021 0.00000 -0.00067 -0.00067 -1.03515 D40 1.08819 0.00056 0.00000 0.00177 0.00177 1.08996 D41 -3.12409 -0.00024 0.00000 -0.00075 -0.00076 -3.12485 D42 3.13758 0.00052 0.00000 0.00166 0.00167 3.13925 D43 -1.02293 0.00129 0.00000 0.00411 0.00410 -1.01882 D44 1.04797 0.00050 0.00000 0.00158 0.00158 1.04955 D45 1.02747 -0.00124 0.00000 -0.00392 -0.00391 1.02356 D46 -3.13304 -0.00047 0.00000 -0.00148 -0.00147 -3.13451 D47 -1.06214 -0.00126 0.00000 -0.00401 -0.00400 -1.06614 D48 -0.03268 0.00073 0.00000 0.00231 0.00230 -0.03038 D49 3.13832 0.00087 0.00000 0.00275 0.00274 3.14107 D50 2.04727 -0.00029 0.00000 -0.00092 -0.00094 2.04633 D51 -1.06491 -0.00015 0.00000 -0.00048 -0.00049 -1.06540 D52 -2.12025 0.00001 0.00000 0.00003 0.00005 -2.12020 D53 1.05075 0.00015 0.00000 0.00047 0.00050 1.05125 D54 1.00733 -0.00065 0.00000 -0.00207 -0.00207 1.00526 D55 3.10345 -0.00067 0.00000 -0.00214 -0.00214 3.10131 D56 -1.08874 -0.00069 0.00000 -0.00219 -0.00218 -1.09092 D57 -1.13438 0.00041 0.00000 0.00130 0.00130 -1.13308 D58 0.96174 0.00039 0.00000 0.00123 0.00123 0.96296 D59 3.05274 0.00037 0.00000 0.00119 0.00119 3.05392 D60 3.08429 0.00028 0.00000 0.00090 0.00090 3.08519 D61 -1.10277 0.00026 0.00000 0.00083 0.00082 -1.10195 D62 0.98823 0.00025 0.00000 0.00078 0.00078 0.98901 D63 2.38847 -0.00054 0.00000 -0.00172 -0.00171 2.38676 D64 -0.78206 -0.00029 0.00000 -0.00093 -0.00093 -0.78299 D65 -1.75108 0.00021 0.00000 0.00068 0.00068 -1.75040 D66 1.36157 0.00046 0.00000 0.00147 0.00146 1.36304 D67 0.32205 -0.00016 0.00000 -0.00051 -0.00052 0.32153 D68 -2.84849 0.00009 0.00000 0.00027 0.00027 -2.84822 D69 -0.00949 -0.00024 0.00000 -0.00077 -0.00077 -0.01026 D70 -3.13822 -0.00027 0.00000 -0.00085 -0.00085 -3.13907 D71 3.10614 0.00000 0.00000 -0.00002 -0.00002 3.10612 D72 -0.02259 -0.00003 0.00000 -0.00010 -0.00010 -0.02269 D73 2.85215 -0.00009 0.00000 -0.00027 -0.00028 2.85187 D74 -0.28681 -0.00015 0.00000 -0.00046 -0.00046 -0.28727 D75 -0.30283 -0.00008 0.00000 -0.00025 -0.00025 -0.30308 D76 2.84140 -0.00014 0.00000 -0.00044 -0.00044 2.84096 D77 3.12795 0.00006 0.00000 0.00020 0.00020 3.12815 D78 -0.02815 -0.00006 0.00000 -0.00018 -0.00018 -0.02833 D79 -0.01627 0.00012 0.00000 0.00039 0.00039 -0.01588 D80 3.11082 0.00000 0.00000 0.00001 0.00001 3.11083 D81 -3.13860 0.00012 0.00000 0.00038 0.00038 -3.13822 D82 0.00709 -0.00017 0.00000 -0.00054 -0.00054 0.00655 D83 0.00556 0.00006 0.00000 0.00020 0.00021 0.00577 D84 -3.13193 -0.00023 0.00000 -0.00072 -0.00072 -3.13265 D85 0.01589 -0.00027 0.00000 -0.00084 -0.00084 0.01505 D86 3.14065 -0.00001 0.00000 -0.00004 -0.00004 3.14061 D87 -3.11133 -0.00016 0.00000 -0.00050 -0.00050 -3.11183 D88 0.01343 0.00009 0.00000 0.00030 0.00030 0.01373 D89 3.12963 0.00033 0.00000 0.00106 0.00106 3.13069 D90 -0.00472 0.00020 0.00000 0.00062 0.00062 -0.00409 D91 0.00484 0.00008 0.00000 0.00026 0.00026 0.00510 D92 -3.12951 -0.00006 0.00000 -0.00018 -0.00018 -3.12968 D93 -3.14026 -0.00013 0.00000 -0.00040 -0.00041 -3.14066 D94 -0.00048 0.00000 0.00000 0.00001 0.00001 -0.00046 D95 -0.00586 0.00000 0.00000 0.00000 -0.00001 -0.00587 D96 3.13392 0.00013 0.00000 0.00041 0.00041 3.13433 D97 0.00539 -0.00014 0.00000 -0.00044 -0.00044 0.00496 D98 -3.14033 0.00016 0.00000 0.00050 0.00050 -3.13983 D99 -3.13438 -0.00027 0.00000 -0.00086 -0.00086 -3.13524 D100 0.00308 0.00003 0.00000 0.00008 0.00008 0.00316 D101 -3.11379 -0.00012 0.00000 -0.00040 -0.00041 -3.11419 D102 0.02669 -0.00016 0.00000 -0.00049 -0.00050 0.02619 D103 -0.00056 -0.00002 0.00000 -0.00008 -0.00007 -0.00064 D104 3.13991 -0.00006 0.00000 -0.00018 -0.00017 3.13974 D105 -0.01886 -0.00004 0.00000 -0.00014 -0.00014 -0.01900 D106 3.11242 -0.00014 0.00000 -0.00045 -0.00046 3.11196 D107 -3.13213 0.00017 0.00000 0.00054 0.00054 -3.13159 D108 -0.00085 0.00007 0.00000 0.00023 0.00022 -0.00062 D109 -3.13801 -0.00013 0.00000 -0.00042 -0.00042 -3.13842 D110 0.00133 -0.00002 0.00000 -0.00005 -0.00006 0.00128 D111 0.00471 -0.00010 0.00000 -0.00032 -0.00032 0.00439 D112 -3.13914 0.00001 0.00000 0.00005 0.00004 -3.13910 D113 3.13867 0.00013 0.00000 0.00041 0.00041 3.13908 D114 -0.00261 0.00008 0.00000 0.00024 0.00024 -0.00237 D115 -0.00066 0.00002 0.00000 0.00005 0.00005 -0.00061 D116 3.14124 -0.00004 0.00000 -0.00012 -0.00012 3.14112 D117 -0.00073 0.00002 0.00000 0.00008 0.00008 -0.00065 D118 3.14068 -0.00005 0.00000 -0.00014 -0.00014 3.14054 D119 3.14055 0.00008 0.00000 0.00025 0.00025 3.14080 D120 -0.00122 0.00001 0.00000 0.00003 0.00003 -0.00120 D121 3.13289 -0.00012 0.00000 -0.00037 -0.00037 3.13252 D122 0.00152 -0.00007 0.00000 -0.00023 -0.00023 0.00128 D123 -0.00852 -0.00005 0.00000 -0.00016 -0.00016 -0.00868 D124 -3.13990 -0.00001 0.00000 -0.00002 -0.00002 -3.13991 Item Value Threshold Converged? Maximum Force 0.015735 0.000002 NO RMS Force 0.002623 0.000001 NO Maximum Displacement 0.231306 0.000006 NO RMS Displacement 0.043709 0.000004 NO Predicted change in Energy=-1.371172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995481 7.915437 6.671847 2 9 0 -2.023634 10.856777 2.805686 3 9 0 2.381680 9.431325 -0.016013 4 8 0 1.069768 8.406522 4.461666 5 7 0 1.129611 11.180131 5.087303 6 7 0 2.157539 10.905185 5.917701 7 7 0 2.709625 12.550574 4.458679 8 7 0 -0.497221 7.369286 6.501897 9 7 0 3.782567 4.250811 12.002525 10 6 0 3.075208 11.756567 5.501545 11 6 0 1.482097 12.155444 4.230794 12 6 0 -0.094697 10.410514 5.145008 13 6 0 -0.064833 9.188805 4.191266 14 6 0 -1.362348 8.334218 4.379449 15 6 0 -1.368934 7.113778 3.445572 16 6 0 -1.489279 7.869574 5.807476 17 6 0 -2.208520 7.222600 8.035829 18 6 0 -0.885389 7.005036 7.772492 19 6 0 2.996383 4.732353 11.283403 20 6 0 0.111982 6.423840 8.691128 21 6 0 -0.125593 6.356810 10.071923 22 6 0 0.810914 5.794629 10.924156 23 6 0 2.015396 5.304135 10.404595 24 6 0 2.270276 5.377074 9.028407 25 6 0 1.321625 5.930619 8.183145 26 6 0 0.051805 9.664620 2.743628 27 6 0 1.174547 9.322447 1.985057 28 6 0 1.293894 9.780984 0.685548 29 6 0 0.338960 10.581301 0.080938 30 6 0 -0.786715 10.934412 0.819180 31 6 0 -0.913931 10.477717 2.120891 32 1 0 4.047556 11.810230 5.969215 33 1 0 0.816992 12.540913 3.472149 34 1 0 0.910883 7.968067 5.313459 35 1 0 -2.220611 8.965637 4.145562 36 1 0 -2.760021 6.996997 8.936331 37 1 0 -1.042649 6.758723 10.488007 38 1 0 0.620196 5.747358 11.990673 39 1 0 3.206457 5.002715 8.629641 40 1 0 1.513521 5.987613 7.118709 41 1 0 1.946924 8.700796 2.417927 42 1 0 0.472351 10.918758 -0.939258 43 1 0 -1.564366 11.558981 0.396538 44 1 0 -0.930448 11.068130 4.907333 45 1 0 -0.198794 10.066450 6.174601 46 1 0 -0.485589 6.497789 3.625003 47 1 0 -2.261764 6.509256 3.621009 48 1 0 -1.367303 7.431066 2.400340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.954107 0.000000 3 F 8.714313 5.422240 0.000000 4 O 4.653205 4.279621 4.777127 0.000000 5 N 5.494123 3.905546 5.538035 2.843925 0.000000 6 N 6.005077 5.212407 6.118126 3.089757 1.349738 7 N 7.676643 5.291982 5.464443 4.456715 2.183970 8 N 2.562902 5.306082 7.417764 2.773780 4.378378 9 N 9.369501 12.725274 13.162274 9.027390 10.142679 10 C 7.278541 5.837420 6.027535 4.040537 2.071044 11 C 6.632127 4.000952 5.124982 3.778589 1.345024 12 C 4.119612 3.064699 5.807529 2.416385 1.447262 13 C 4.045176 2.922133 4.872929 1.404422 2.488967 14 C 2.845627 3.045871 5.877199 2.434579 3.848394 15 C 3.700968 3.853327 5.605417 2.941241 5.047102 16 C 1.737207 4.268449 7.164943 2.940788 4.282174 17 C 1.720400 6.371485 9.527883 4.992342 5.958101 18 C 2.548084 6.387540 8.787572 4.092477 5.357413 19 C 8.203712 11.600897 12.252959 7.984201 9.135115 20 C 3.994832 7.671390 9.487402 4.768305 6.053547 21 C 4.714456 8.755025 10.839996 6.091403 7.048858 22 C 6.088398 9.978454 11.635298 6.975153 7.948210 23 C 6.772089 10.241534 11.214141 6.770335 7.974054 24 C 6.302765 9.337401 9.912159 5.610160 7.106960 25 C 4.986073 8.023394 8.978021 4.476934 6.097416 26 C 5.270342 2.394272 3.619166 2.360235 2.991864 27 C 6.429216 3.640874 2.339510 2.642629 3.616204 28 C 7.597025 4.081459 1.340793 4.024729 4.621693 29 C 7.852733 3.616903 2.346177 4.945151 5.103667 30 C 6.945975 2.341410 3.604933 4.806709 4.685035 31 C 5.622218 1.357966 4.064769 3.701910 3.670020 32 H 8.078829 6.912043 6.652615 4.767091 3.112747 33 H 6.794708 3.368923 4.927987 4.258665 2.134990 34 H 4.136142 4.821303 5.719059 0.971102 3.227435 35 H 2.843494 2.326043 6.222271 3.352480 4.124906 36 H 2.454966 7.281825 10.606956 6.056127 6.887878 37 H 4.440114 8.762102 11.366762 6.595024 7.309936 38 H 6.787017 10.837896 12.682072 7.997451 8.799491 39 H 7.126075 9.774577 9.748856 5.789937 7.417676 40 H 4.924154 7.404215 7.969762 3.620486 5.588939 41 H 6.568104 4.534748 2.578130 2.243405 3.733720 42 H 8.886772 4.500932 2.590438 5.986502 6.067927 43 H 7.396148 2.551080 4.502043 5.779439 5.422574 44 H 4.161411 2.378370 6.155376 3.359113 2.070937 45 H 3.563084 3.912064 6.736908 2.701621 2.046255 46 H 4.194347 4.694426 5.484876 2.600461 5.164447 47 H 3.438502 4.429717 6.582400 3.924975 5.955545 48 H 4.596886 3.511492 4.888217 3.337648 5.244982 6 7 8 9 10 6 N 0.000000 7 N 2.267344 0.000000 8 N 4.460002 6.426846 0.000000 9 N 9.162232 11.267070 7.635337 0.000000 10 C 1.319149 1.360760 5.745536 9.954871 0.000000 11 C 2.205680 1.309536 5.655344 11.321448 2.076515 12 C 2.431937 3.593761 3.354437 10.000033 3.462264 13 C 3.296282 4.366992 2.972646 10.010097 4.262639 14 C 4.622304 5.862158 2.486830 10.062587 5.715197 15 C 5.737787 6.871665 3.188462 10.390187 6.747808 16 C 4.746194 6.431314 1.310224 8.903170 6.003070 17 C 6.091828 8.085261 2.302826 7.775560 7.409266 18 C 5.283069 7.393137 1.377593 6.875228 6.589429 19 C 8.221816 10.381891 6.482398 1.169233 9.098113 20 C 5.653199 7.886586 2.461246 5.400055 6.884194 21 C 6.569472 8.826646 3.729384 4.841092 7.764718 22 C 7.279819 9.542027 4.873103 3.518093 8.371166 23 C 7.178035 9.399296 5.080271 2.604950 8.172942 24 C 6.344226 8.516721 4.243960 3.521487 7.333798 25 C 5.529674 7.721528 2.864360 4.844136 6.648887 26 C 4.005977 4.281838 4.437857 11.355839 4.596010 27 C 4.351668 4.346961 5.197258 11.527052 4.680079 28 C 5.420806 4.889933 6.546320 12.839404 5.501803 29 C 6.122085 5.353756 7.228067 13.930461 6.184763 30 C 5.887647 5.299275 6.714700 13.806377 6.124943 31 C 4.902287 4.784574 5.387876 12.588810 5.383077 32 H 2.096169 2.149392 6.376577 9.675529 1.080303 33 H 3.233171 2.134337 6.136144 12.259190 3.135792 34 H 3.247448 4.996548 1.937442 8.173626 4.367197 35 H 5.105930 6.103855 3.327270 10.954433 6.137889 36 H 6.969107 8.989361 3.344448 7.729718 8.276543 37 H 6.951407 9.163945 4.069318 5.645007 8.173127 38 H 8.114653 10.362451 5.831461 3.498626 9.178587 39 H 6.579818 8.637936 4.883153 3.503370 7.444241 40 H 5.102910 7.181844 2.516458 5.658331 6.191520 41 H 4.141509 4.423480 4.942223 10.725505 4.485472 42 H 7.061014 6.066790 8.301181 14.930130 6.997195 43 H 6.690535 5.979234 7.481160 14.720665 6.901144 44 H 3.253162 3.955890 4.051144 10.910092 4.107593 45 H 2.514315 4.192154 2.733291 9.145359 3.745476 46 H 5.627408 6.894970 3.006020 9.666899 6.622343 47 H 6.642983 7.868540 3.486083 10.577539 7.717122 48 H 6.071725 6.860573 4.193284 11.350645 6.932773 11 12 13 14 15 11 C 0.000000 12 C 2.523261 0.000000 13 C 3.345968 1.550190 0.000000 14 C 4.765998 2.550300 1.565017 0.000000 15 C 5.844942 3.921764 2.561733 1.536764 0.000000 16 C 5.448273 2.973230 2.526173 1.507072 2.482801 17 C 7.240987 4.794569 4.820998 3.914182 4.667677 18 C 6.683960 4.373345 4.274031 3.675181 4.355212 19 C 10.350586 8.914941 8.917926 8.923931 9.282175 20 C 7.390743 5.339593 5.284417 4.941030 5.494087 21 C 8.386156 6.380279 6.527329 6.151746 6.784352 22 C 9.258053 7.451515 7.590729 7.348862 7.900703 23 C 9.238002 7.628294 7.617315 7.542742 7.947107 24 C 8.341739 6.783023 6.586346 6.599505 6.886801 25 C 7.375315 5.595150 5.336023 5.239189 5.575265 26 C 3.234439 2.518818 1.528286 2.538840 3.003002 27 C 3.628193 3.574935 2.534025 3.625679 3.671597 28 C 4.271095 4.712884 3.806163 4.774270 4.671443 29 C 4.583229 5.085473 4.358542 5.140138 5.124586 30 C 4.275223 4.412045 3.865128 4.446108 4.672704 31 C 3.606578 3.133839 2.582385 3.145910 3.643885 32 H 3.118150 4.449357 5.190830 6.623978 7.600250 33 H 1.080043 2.858012 3.539968 4.823795 5.850878 34 H 4.362634 2.646717 1.923939 2.484758 3.068612 35 H 4.887963 2.757911 2.167780 1.090875 2.155162 36 H 8.169897 5.755883 5.880791 4.950437 5.665439 37 H 8.640119 6.540782 6.819851 6.316556 7.058925 38 H 10.100602 8.313798 8.552402 8.279678 8.879330 39 H 8.572328 7.230808 6.922707 7.073686 7.229479 40 H 6.810520 5.103324 4.616141 4.613104 4.802992 41 H 3.929013 3.811603 2.725811 3.864353 3.817014 42 H 5.410953 6.131733 5.440917 6.191495 6.090561 43 H 4.933378 5.101654 4.718717 5.128692 5.393944 44 H 2.731361 1.089692 2.189498 2.817707 4.238622 45 H 3.311748 1.090540 2.172976 2.752646 4.187493 46 H 6.020617 4.215759 2.781952 2.170337 1.091758 47 H 6.802042 4.715779 3.511650 2.171328 1.092415 48 H 5.812864 4.246156 2.827276 2.175450 1.092330 16 17 18 19 20 16 C 0.000000 17 C 2.429288 0.000000 18 C 2.230111 1.366512 0.000000 19 C 7.742680 6.621109 5.706114 0.000000 20 C 3.601338 2.540111 1.475274 4.230931 0.000000 21 C 4.725845 3.038727 2.506965 3.721998 1.402687 22 C 5.981362 4.415712 3.778295 2.456371 2.422978 23 C 6.324376 5.208938 4.270315 1.435817 2.795120 24 C 5.542671 4.944774 3.766405 2.455179 2.422335 25 C 4.159871 3.762026 2.488759 3.721861 1.401624 26 C 3.870955 6.251393 5.765517 10.292014 6.773406 27 C 4.880337 7.243365 6.565678 10.528403 7.382571 28 C 6.134630 8.534569 7.917066 11.861774 8.761088 29 C 6.594631 9.002822 8.570221 12.913841 9.564067 30 C 5.896603 8.238877 7.987382 12.738811 9.117044 31 C 4.552400 6.874463 6.633319 11.500060 7.788096 32 H 6.797902 8.028432 7.118683 8.913018 7.204912 33 H 5.709119 7.633174 7.213666 11.257843 8.071764 34 H 2.452454 4.206863 3.193879 7.103477 3.798885 35 H 2.120886 4.262921 4.333750 9.802371 5.706478 36 H 3.487967 1.079794 2.206543 6.616157 2.938883 37 H 4.831236 2.754562 2.731194 4.588312 2.161965 38 H 6.869179 5.081217 4.652053 2.678941 3.406304 39 H 6.183319 5.882388 4.635430 2.675757 3.405753 40 H 3.778613 4.027393 2.686513 4.595566 2.151071 41 H 4.897699 7.142380 6.290386 9.769675 6.921314 42 H 7.659238 10.069798 9.646515 13.929672 10.633837 43 H 6.549474 8.807831 8.695063 13.635509 9.898487 44 H 3.369467 5.119478 4.971911 9.808992 6.080559 45 H 2.574179 3.948500 3.520927 8.047460 4.438255 46 H 2.766292 4.790535 4.197476 8.596044 5.101783 47 H 2.688463 4.472396 4.401706 9.461383 5.598935 48 H 3.437404 5.701740 5.410523 10.258344 6.540398 21 22 23 24 25 21 C 0.000000 22 C 1.385421 0.000000 23 C 2.408864 1.400466 0.000000 24 C 2.790877 2.428570 1.401492 0.000000 25 C 2.417346 2.791497 2.410113 1.385935 0.000000 26 C 8.042200 9.081525 9.031054 7.924841 6.718895 27 C 8.711072 9.616923 9.367096 8.147108 7.066995 28 C 10.091777 10.997881 10.724861 9.484252 8.428526 29 C 10.857344 11.862138 11.714812 10.529537 9.393627 30 C 10.344311 11.449031 11.464381 10.374035 9.149373 31 C 8.990121 10.119480 10.196405 9.158030 7.900933 32 H 7.999198 8.438882 8.132131 7.341858 6.848504 33 H 9.093328 10.052104 10.092866 9.181755 8.132904 34 H 5.129660 6.017785 5.851167 4.728851 3.543304 35 H 6.805647 8.074327 8.397967 7.542415 6.169347 36 H 2.939323 4.260130 5.275053 5.285500 4.285357 37 H 1.084275 2.134338 3.387392 3.874901 3.404106 38 H 2.146913 1.084466 2.158395 3.410996 3.875933 39 H 3.875088 3.410360 2.158690 1.084249 2.147780 40 H 3.397716 3.874574 3.393534 2.142984 1.083096 41 H 8.268812 9.060477 8.679220 7.406087 6.426711 42 H 11.933776 12.927177 12.751000 11.545438 10.431732 43 H 11.079067 12.235213 12.332843 11.288472 10.031882 44 H 7.036854 8.188059 8.492440 7.721140 6.495906 45 H 5.381070 6.467321 6.743526 6.019199 4.842626 46 H 6.458502 7.446676 7.324112 6.168271 4.936027 47 H 6.797114 7.955375 8.109467 7.145710 5.829973 48 H 7.845321 8.948631 8.946206 7.834675 6.551527 26 27 28 29 30 26 C 0.000000 27 C 1.397520 0.000000 28 C 2.406662 1.383194 0.000000 29 C 2.830668 2.430759 1.384903 0.000000 30 C 2.453362 2.793608 2.382684 1.391701 0.000000 31 C 1.407684 2.390573 2.723993 2.396220 1.385353 32 H 5.565436 5.506065 6.294254 7.066524 7.117590 33 H 3.064199 3.563399 3.950923 3.945745 3.491556 34 H 3.196926 3.603071 4.985071 5.876679 5.646201 35 H 2.760049 4.040074 4.998824 5.067834 4.122736 36 H 7.305625 8.319180 9.605219 10.043351 9.235005 37 H 8.343708 9.153622 10.520537 11.172646 10.535089 38 H 10.058621 10.639592 12.022058 12.856434 12.397063 39 H 8.144344 8.181641 9.465642 10.602994 10.589323 40 H 5.899011 6.131101 7.471511 8.485976 8.333425 41 H 2.150933 1.081847 2.143454 3.403434 3.875282 42 H 3.913230 3.404836 2.146964 1.082807 2.162775 43 H 3.421906 3.876483 3.378527 2.162894 1.083261 44 H 2.759761 4.002263 4.942460 5.014228 4.092863 45 H 3.463501 4.471228 5.695552 6.138972 5.457063 46 H 3.330831 3.663901 4.752507 5.469492 5.258036 47 H 4.009829 4.732718 5.653658 5.989776 5.441326 48 H 2.668423 3.195432 3.942664 4.267896 3.887234 31 32 33 34 35 31 C 0.000000 32 H 6.418843 0.000000 33 H 3.013100 4.147985 0.000000 34 H 4.452054 5.003094 4.930533 0.000000 35 H 2.844837 7.120909 4.739527 3.487891 0.000000 36 H 7.872337 8.849525 8.566640 5.248211 5.207492 37 H 9.157299 8.476284 9.279777 5.661691 6.817967 38 H 11.051808 9.206692 10.897540 7.042814 8.942778 39 H 9.450772 7.357145 9.441065 5.006001 8.078663 40 H 7.143651 6.453336 7.531819 2.746689 5.626009 41 H 3.380854 5.166515 4.139400 3.161388 4.519205 42 H 3.388334 7.829675 4.712820 6.927868 6.076358 43 H 2.136724 7.912744 4.011787 6.572490 4.605570 44 H 2.848354 5.143815 2.698591 3.628475 2.581722 45 H 4.136801 4.595045 3.802372 2.525106 3.068637 46 H 4.276173 7.366598 6.183804 2.638699 3.061300 47 H 4.451483 8.568659 6.773610 3.880491 2.512102 48 H 3.092850 7.825257 5.659546 3.736946 2.475651 36 37 38 39 40 36 H 0.000000 37 H 2.326765 0.000000 38 H 4.724031 2.458845 0.000000 39 H 6.298419 4.959032 4.305784 0.000000 40 H 4.752449 4.298928 4.959010 2.473656 0.000000 41 H 8.218750 8.822436 10.105467 7.338094 5.444864 42 H 11.106561 12.254938 13.926534 11.577510 9.504265 43 H 9.755478 11.187154 13.151853 11.555491 9.257490 44 H 6.012843 7.051773 8.993821 8.231575 6.055974 45 H 4.858866 5.500784 7.290542 6.577567 4.523304 46 H 5.799350 6.890517 8.471738 6.396316 4.057426 47 H 5.360858 6.978834 8.884675 7.566869 5.172890 48 H 6.696810 8.122057 9.937782 8.100640 5.713643 41 42 43 44 45 41 H 0.000000 42 H 4.285372 0.000000 43 H 4.958265 2.518423 0.000000 44 H 4.481147 6.014381 4.581490 0.000000 45 H 4.536707 7.196100 6.121964 1.773315 0.000000 46 H 3.496768 6.426126 6.099378 4.767628 4.395229 47 H 4.895234 6.907614 6.031857 4.920403 4.840486 48 H 3.549172 5.167324 4.592792 4.438929 4.749285 46 47 48 46 H 0.000000 47 H 1.776217 0.000000 48 H 1.774324 1.771956 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2317117 0.0725072 0.0651849 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.0727790395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3121.0304510458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.82D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.024466 0.002236 -0.000831 Rot= 1.000000 -0.000030 0.000313 -0.000564 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3601 3434. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3516 3438. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99364556 A.U. after 12 cycles NFock= 12 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 0.004332817 -0.000865258 0.000961140 2 9 0.003237891 -0.002285469 0.000601126 3 9 0.002757667 -0.000655225 -0.001787874 4 8 0.001053350 0.001663086 -0.002344030 5 7 -0.005944070 -0.002974263 -0.000721695 6 7 0.001422595 0.003392244 -0.002336124 7 7 0.009641064 0.001688654 0.004571695 8 7 -0.006038279 0.004095960 -0.006932710 9 7 -0.014514933 0.009772946 -0.013801857 10 6 0.006595019 0.000244801 0.002108037 11 6 -0.010426181 -0.002798897 -0.003478192 12 6 -0.000205474 0.001081150 0.000091830 13 6 -0.000930347 -0.001946789 -0.001548533 14 6 0.001730280 -0.000829792 0.000106349 15 6 -0.000271153 0.000621276 -0.000196141 16 6 0.003401508 -0.002349103 0.004308090 17 6 -0.001071648 -0.000487590 0.001036603 18 6 -0.001097741 0.000429023 0.000149769 19 6 0.013422418 -0.010124592 0.013702471 20 6 0.000744876 -0.000498925 0.001635378 21 6 0.000164714 -0.000400088 -0.002646749 22 6 0.000828758 0.000268218 0.000413139 23 6 0.000524929 0.000620885 -0.001757864 24 6 -0.000221608 0.000056385 0.001729260 25 6 -0.001415165 0.001082515 0.000997087 26 6 -0.003508182 0.004771579 -0.004589645 27 6 -0.004276958 0.000841452 0.003446654 28 6 -0.001408851 0.001038132 -0.001336697 29 6 -0.001116569 0.000182352 0.001203151 30 6 0.001469574 -0.001282366 0.001040603 31 6 0.004594743 -0.003882331 0.003802708 32 1 0.000456756 0.000083982 0.000190146 33 1 -0.001017399 -0.000480830 -0.000102292 34 1 -0.000151791 -0.000988691 0.002250671 35 1 -0.000893535 0.000828818 -0.000138280 36 1 -0.000188200 -0.000010722 -0.000026213 37 1 -0.000020643 -0.000041193 0.000211751 38 1 0.000149167 -0.000061949 -0.000374797 39 1 -0.000238638 -0.000130189 0.000091274 40 1 0.000049646 -0.000298451 -0.000293330 41 1 -0.000323713 0.000200387 0.000196882 42 1 0.000135905 0.000038818 -0.000213948 43 1 -0.000158181 0.000025620 0.000128290 44 1 -0.001241700 -0.000206650 -0.000395717 45 1 -0.000069138 0.000610444 0.000084652 46 1 0.000053207 0.000027012 0.000070680 47 1 0.000019631 -0.000071828 -0.000141382 48 1 -0.000036419 0.000005452 0.000034632 ------------------------------------------------------------------- Cartesian Forces: Max 0.014514933 RMS 0.003455360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022273500 RMS 0.002151013 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 -- RFO/linear search 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 30 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01368344 RMS(Int)= 0.00004005 Iteration 2 RMS(Cart)= 0.00006183 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28285 -0.00152 0.00000 -0.00340 -0.00340 3.27944 R2 3.25108 -0.00205 0.00000 -0.00461 -0.00461 3.24647 R3 2.56618 -0.00298 0.00000 -0.00669 -0.00669 2.55949 R4 2.53373 0.00334 0.00000 0.00751 0.00751 2.54124 R5 2.65397 0.00033 0.00000 0.00075 0.00075 2.65473 R6 1.83512 0.00245 0.00000 0.00549 0.00549 1.84061 R7 2.55063 0.00416 0.00000 0.00933 0.00934 2.55998 R8 2.54173 -0.00026 0.00000 -0.00058 -0.00057 2.54116 R9 2.73493 0.00016 0.00000 0.00035 0.00035 2.73528 R10 2.49283 0.00147 0.00000 0.00330 0.00329 2.49612 R11 2.57146 -0.00042 0.00000 -0.00094 -0.00095 2.57051 R12 2.47466 0.01323 0.00000 0.02970 0.02970 2.50436 R13 2.47596 -0.00892 0.00000 -0.02003 -0.02003 2.45594 R14 2.60327 0.00197 0.00000 0.00442 0.00442 2.60770 R15 2.20953 -0.02227 0.00000 -0.05000 -0.05000 2.15953 R16 2.04148 0.00050 0.00000 0.00112 0.00112 2.04259 R17 2.04099 0.00053 0.00000 0.00118 0.00118 2.04217 R18 2.92943 0.00053 0.00000 0.00118 0.00118 2.93062 R19 2.05922 0.00091 0.00000 0.00205 0.00205 2.06127 R20 2.06082 -0.00011 0.00000 -0.00024 -0.00024 2.06058 R21 2.95745 -0.00051 0.00000 -0.00115 -0.00115 2.95630 R22 2.88804 -0.00257 0.00000 -0.00576 -0.00576 2.88228 R23 2.90406 -0.00032 0.00000 -0.00072 -0.00072 2.90335 R24 2.84795 -0.00079 0.00000 -0.00177 -0.00177 2.84618 R25 2.06146 0.00121 0.00000 0.00272 0.00272 2.06418 R26 2.06312 0.00004 0.00000 0.00009 0.00009 2.06321 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06420 -0.00003 0.00000 -0.00007 -0.00007 2.06413 R29 2.58233 -0.00104 0.00000 -0.00233 -0.00233 2.58001 R30 2.04051 0.00008 0.00000 0.00017 0.00017 2.04069 R31 2.78786 -0.00051 0.00000 -0.00115 -0.00115 2.78671 R32 2.71330 -0.00066 0.00000 -0.00149 -0.00149 2.71181 R33 2.65069 -0.00225 0.00000 -0.00505 -0.00505 2.64564 R34 2.64869 -0.00165 0.00000 -0.00369 -0.00369 2.64499 R35 2.61807 -0.00011 0.00000 -0.00025 -0.00025 2.61782 R36 2.04898 0.00008 0.00000 0.00019 0.00019 2.04917 R37 2.64650 -0.00101 0.00000 -0.00227 -0.00227 2.64423 R38 2.04934 -0.00040 0.00000 -0.00089 -0.00089 2.04846 R39 2.64844 -0.00203 0.00000 -0.00456 -0.00456 2.64388 R40 2.61904 -0.00009 0.00000 -0.00020 -0.00020 2.61884 R41 2.04893 -0.00020 0.00000 -0.00044 -0.00044 2.04850 R42 2.04675 0.00028 0.00000 0.00063 0.00063 2.04739 R43 2.64093 -0.00367 0.00000 -0.00824 -0.00824 2.63269 R44 2.66014 -0.01211 0.00000 -0.02718 -0.02718 2.63296 R45 2.61386 0.00223 0.00000 0.00501 0.00501 2.61887 R46 2.04439 -0.00027 0.00000 -0.00060 -0.00060 2.04379 R47 2.61709 -0.00055 0.00000 -0.00124 -0.00124 2.61584 R48 2.62993 -0.00096 0.00000 -0.00215 -0.00215 2.62778 R49 2.04621 0.00023 0.00000 0.00052 0.00052 2.04673 R50 2.61794 -0.00139 0.00000 -0.00313 -0.00313 2.61481 R51 2.04707 0.00008 0.00000 0.00017 0.00017 2.04724 A1 1.55804 0.00158 0.00000 0.00356 0.00356 1.56160 A2 1.86314 0.00030 0.00000 0.00067 0.00067 1.86381 A3 1.91761 -0.00300 0.00000 -0.00673 -0.00672 1.91089 A4 2.10761 0.00239 0.00000 0.00538 0.00537 2.11298 A5 2.25582 0.00060 0.00000 0.00136 0.00135 2.25716 A6 1.77648 0.00642 0.00000 0.01441 0.01442 1.79090 A7 1.78149 0.00189 0.00000 0.00423 0.00422 1.78571 A8 1.95676 0.00070 0.00000 0.00156 0.00156 1.95832 A9 2.01692 -0.00400 0.00000 -0.00898 -0.00899 2.00793 A10 2.11955 0.00206 0.00000 0.00463 0.00463 2.12419 A11 2.14671 0.00194 0.00000 0.00435 0.00435 2.15106 A12 1.93225 -0.00131 0.00000 -0.00293 -0.00293 1.92932 A13 2.14685 -0.00037 0.00000 -0.00082 -0.00082 2.14602 A14 2.20408 0.00167 0.00000 0.00375 0.00375 2.20783 A15 1.95872 -0.00103 0.00000 -0.00231 -0.00231 1.95641 A16 1.89567 0.00106 0.00000 0.00238 0.00238 1.89805 A17 1.86102 -0.00006 0.00000 -0.00014 -0.00014 1.86088 A18 1.93499 -0.00061 0.00000 -0.00137 -0.00137 1.93362 A19 1.91140 0.00094 0.00000 0.00210 0.00210 1.91349 A20 1.89981 -0.00026 0.00000 -0.00058 -0.00058 1.89923 A21 1.91356 0.00008 0.00000 0.00018 0.00018 1.91374 A22 1.92035 0.00111 0.00000 0.00249 0.00249 1.92284 A23 1.86935 0.00010 0.00000 0.00023 0.00023 1.86958 A24 1.91814 -0.00042 0.00000 -0.00095 -0.00095 1.91718 A25 1.91652 -0.00062 0.00000 -0.00139 -0.00139 1.91513 A26 1.92536 -0.00024 0.00000 -0.00053 -0.00053 1.92483 A27 1.94351 0.00001 0.00000 0.00002 0.00002 1.94353 A28 1.93063 -0.00050 0.00000 -0.00112 -0.00112 1.92951 A29 1.88645 0.00004 0.00000 0.00008 0.00008 1.88653 A30 1.90775 0.00074 0.00000 0.00167 0.00167 1.90941 A31 1.90288 -0.00017 0.00000 -0.00038 -0.00038 1.90250 A32 1.89162 -0.00013 0.00000 -0.00029 -0.00030 1.89132 A33 1.92276 -0.00015 0.00000 -0.00034 -0.00034 1.92242 A34 1.92345 0.00025 0.00000 0.00056 0.00056 1.92401 A35 1.92922 -0.00005 0.00000 -0.00010 -0.00010 1.92912 A36 1.89933 -0.00003 0.00000 -0.00006 -0.00006 1.89928 A37 1.89647 0.00007 0.00000 0.00015 0.00015 1.89662 A38 1.89192 -0.00010 0.00000 -0.00022 -0.00022 1.89170 A39 1.98543 0.00004 0.00000 0.00009 0.00009 1.98552 A40 2.13690 0.00181 0.00000 0.00407 0.00407 2.14097 A41 2.16055 -0.00185 0.00000 -0.00415 -0.00415 2.15640 A42 1.93290 -0.00287 0.00000 -0.00644 -0.00643 1.92646 A43 2.10795 0.00127 0.00000 0.00285 0.00284 2.11080 A44 2.24206 0.00160 0.00000 0.00360 0.00360 2.24566 A45 1.99157 0.00055 0.00000 0.00123 0.00123 1.99280 A46 2.08059 0.00027 0.00000 0.00060 0.00060 2.08119 A47 2.21095 -0.00081 0.00000 -0.00182 -0.00182 2.20913 A48 2.11448 -0.00024 0.00000 -0.00053 -0.00053 2.11395 A49 2.09026 0.00007 0.00000 0.00016 0.00016 2.09042 A50 2.07845 0.00017 0.00000 0.00038 0.00038 2.07882 A51 2.10650 0.00003 0.00000 0.00006 0.00006 2.10656 A52 2.09820 0.00019 0.00000 0.00042 0.00042 2.09862 A53 2.07839 -0.00022 0.00000 -0.00049 -0.00049 2.07790 A54 2.08896 -0.00017 0.00000 -0.00038 -0.00038 2.08858 A55 2.09876 0.00019 0.00000 0.00044 0.00044 2.09919 A56 2.09536 -0.00002 0.00000 -0.00005 -0.00005 2.09531 A57 2.09442 -0.00044 0.00000 -0.00098 -0.00098 2.09343 A58 2.09149 0.00040 0.00000 0.00089 0.00089 2.09238 A59 2.09726 0.00004 0.00000 0.00009 0.00009 2.09735 A60 2.08884 -0.00008 0.00000 -0.00018 -0.00018 2.08865 A61 2.09462 -0.00001 0.00000 -0.00002 -0.00002 2.09460 A62 2.09972 0.00009 0.00000 0.00021 0.00021 2.09993 A63 2.10626 0.00002 0.00000 0.00004 0.00004 2.10630 A64 2.08354 0.00013 0.00000 0.00029 0.00029 2.08383 A65 2.09338 -0.00014 0.00000 -0.00032 -0.00032 2.09306 A66 2.09352 0.00305 0.00000 0.00685 0.00685 2.10037 A67 2.14899 -0.00478 0.00000 -0.01072 -0.01072 2.13827 A68 2.04031 0.00172 0.00000 0.00387 0.00387 2.04419 A69 2.09221 0.00008 0.00000 0.00018 0.00018 2.09239 A70 2.09102 -0.00037 0.00000 -0.00084 -0.00084 2.09018 A71 2.09995 0.00029 0.00000 0.00066 0.00066 2.10061 A72 2.06591 0.00133 0.00000 0.00298 0.00299 2.06890 A73 2.07338 0.00101 0.00000 0.00227 0.00227 2.07564 A74 2.14389 -0.00234 0.00000 -0.00525 -0.00525 2.13864 A75 2.06322 -0.00097 0.00000 -0.00217 -0.00217 2.06105 A76 2.10190 0.00037 0.00000 0.00083 0.00083 2.10273 A77 2.11806 0.00060 0.00000 0.00134 0.00134 2.11940 A78 2.08181 0.00003 0.00000 0.00006 0.00006 2.08187 A79 2.11763 0.00018 0.00000 0.00041 0.00041 2.11803 A80 2.08374 -0.00021 0.00000 -0.00046 -0.00046 2.08328 A81 2.09298 -0.00417 0.00000 -0.00937 -0.00937 2.08361 A82 2.04525 0.00270 0.00000 0.00606 0.00606 2.05131 A83 2.14491 0.00148 0.00000 0.00331 0.00331 2.14822 A84 3.13509 0.00057 0.00000 0.00128 0.00128 3.13638 A85 3.16197 -0.00128 0.00000 -0.00288 -0.00288 3.15909 D1 0.00345 -0.00016 0.00000 -0.00036 -0.00036 0.00309 D2 3.11947 0.00001 0.00000 0.00002 0.00002 3.11949 D3 0.00390 0.00020 0.00000 0.00044 0.00044 0.00434 D4 -3.11472 0.00005 0.00000 0.00011 0.00011 -3.11460 D5 1.25064 0.00015 0.00000 0.00033 0.00033 1.25096 D6 -0.86090 -0.00009 0.00000 -0.00019 -0.00019 -0.86109 D7 -2.95392 -0.00049 0.00000 -0.00110 -0.00110 -2.95502 D8 0.00641 -0.00005 0.00000 -0.00010 -0.00010 0.00630 D9 3.08383 -0.00004 0.00000 -0.00009 -0.00009 3.08374 D10 -0.00430 -0.00018 0.00000 -0.00040 -0.00040 -0.00470 D11 -3.14150 0.00004 0.00000 0.00010 0.00010 -3.14140 D12 -3.07467 -0.00025 0.00000 -0.00056 -0.00056 -3.07523 D13 0.07131 -0.00003 0.00000 -0.00006 -0.00006 0.07125 D14 -1.58319 -0.00037 0.00000 -0.00084 -0.00084 -1.58403 D15 2.55441 0.00034 0.00000 0.00076 0.00076 2.55518 D16 0.50965 0.00014 0.00000 0.00031 0.00031 0.50996 D17 1.48044 -0.00049 0.00000 -0.00110 -0.00110 1.47935 D18 -0.66514 0.00022 0.00000 0.00050 0.00050 -0.66463 D19 -2.70990 0.00002 0.00000 0.00005 0.00005 -2.70985 D20 -0.00675 0.00029 0.00000 0.00064 0.00064 -0.00611 D21 3.13228 -0.00008 0.00000 -0.00018 -0.00018 3.13210 D22 0.00436 -0.00041 0.00000 -0.00092 -0.00092 0.00344 D23 -3.13463 -0.00004 0.00000 -0.00009 -0.00008 -3.13471 D24 0.00013 0.00034 0.00000 0.00075 0.00076 0.00088 D25 3.13715 0.00010 0.00000 0.00022 0.00022 3.13737 D26 -0.00981 0.00008 0.00000 0.00019 0.00019 -0.00962 D27 -3.12544 -0.00015 0.00000 -0.00033 -0.00033 -3.12577 D28 0.01304 0.00009 0.00000 0.00020 0.00020 0.01324 D29 -3.14029 0.00009 0.00000 0.00019 0.00019 -3.14010 D30 0.95066 -0.00053 0.00000 -0.00119 -0.00119 0.94947 D31 3.06353 0.00063 0.00000 0.00141 0.00141 3.06494 D32 -1.09867 -0.00034 0.00000 -0.00076 -0.00076 -1.09943 D33 3.07392 -0.00032 0.00000 -0.00072 -0.00072 3.07320 D34 -1.09640 0.00084 0.00000 0.00188 0.00188 -1.09452 D35 1.02459 -0.00013 0.00000 -0.00029 -0.00029 1.02429 D36 -1.11260 -0.00043 0.00000 -0.00095 -0.00095 -1.11356 D37 1.00027 0.00073 0.00000 0.00164 0.00164 1.00191 D38 3.12125 -0.00023 0.00000 -0.00053 -0.00053 3.12073 D39 -1.03515 -0.00033 0.00000 -0.00074 -0.00074 -1.03589 D40 1.08996 0.00028 0.00000 0.00063 0.00062 1.09059 D41 -3.12485 -0.00015 0.00000 -0.00033 -0.00033 -3.12518 D42 3.13925 -0.00087 0.00000 -0.00194 -0.00194 3.13730 D43 -1.01882 -0.00026 0.00000 -0.00058 -0.00058 -1.01941 D44 1.04955 -0.00069 0.00000 -0.00154 -0.00154 1.04801 D45 1.02356 0.00033 0.00000 0.00075 0.00075 1.02431 D46 -3.13451 0.00094 0.00000 0.00211 0.00211 -3.13240 D47 -1.06614 0.00052 0.00000 0.00116 0.00116 -1.06498 D48 -0.03038 0.00044 0.00000 0.00099 0.00099 -0.02939 D49 3.14107 0.00044 0.00000 0.00098 0.00098 -3.14113 D50 2.04633 0.00026 0.00000 0.00058 0.00058 2.04691 D51 -1.06540 0.00025 0.00000 0.00057 0.00057 -1.06483 D52 -2.12020 -0.00083 0.00000 -0.00185 -0.00185 -2.12206 D53 1.05125 -0.00083 0.00000 -0.00187 -0.00186 1.04939 D54 1.00526 -0.00004 0.00000 -0.00009 -0.00009 1.00518 D55 3.10131 -0.00001 0.00000 -0.00001 -0.00001 3.10129 D56 -1.09092 0.00000 0.00000 0.00001 0.00001 -1.09091 D57 -1.13308 0.00008 0.00000 0.00017 0.00017 -1.13291 D58 0.96296 0.00011 0.00000 0.00024 0.00024 0.96321 D59 3.05392 0.00012 0.00000 0.00026 0.00026 3.05419 D60 3.08519 -0.00010 0.00000 -0.00022 -0.00022 3.08497 D61 -1.10195 -0.00006 0.00000 -0.00015 -0.00015 -1.10209 D62 0.98901 -0.00006 0.00000 -0.00013 -0.00013 0.98889 D63 2.38676 -0.00032 0.00000 -0.00071 -0.00071 2.38605 D64 -0.78299 -0.00010 0.00000 -0.00022 -0.00022 -0.78321 D65 -1.75040 -0.00013 0.00000 -0.00030 -0.00030 -1.75070 D66 1.36304 0.00009 0.00000 0.00020 0.00020 1.36323 D67 0.32153 0.00001 0.00000 0.00002 0.00002 0.32155 D68 -2.84822 0.00023 0.00000 0.00052 0.00052 -2.84770 D69 -0.01026 -0.00018 0.00000 -0.00041 -0.00041 -0.01067 D70 -3.13907 -0.00019 0.00000 -0.00043 -0.00043 -3.13950 D71 3.10612 -0.00003 0.00000 -0.00008 -0.00008 3.10604 D72 -0.02269 -0.00004 0.00000 -0.00010 -0.00010 -0.02279 D73 2.85187 -0.00006 0.00000 -0.00013 -0.00013 2.85175 D74 -0.28727 -0.00010 0.00000 -0.00022 -0.00022 -0.28749 D75 -0.30308 -0.00005 0.00000 -0.00010 -0.00010 -0.30319 D76 2.84096 -0.00009 0.00000 -0.00020 -0.00020 2.84076 D77 3.12815 0.00007 0.00000 0.00016 0.00016 3.12831 D78 -0.02833 -0.00003 0.00000 -0.00006 -0.00006 -0.02839 D79 -0.01588 0.00011 0.00000 0.00026 0.00026 -0.01562 D80 3.11083 0.00001 0.00000 0.00003 0.00003 3.11086 D81 -3.13822 0.00011 0.00000 0.00025 0.00025 -3.13797 D82 0.00655 -0.00015 0.00000 -0.00034 -0.00034 0.00620 D83 0.00577 0.00007 0.00000 0.00016 0.00016 0.00593 D84 -3.13265 -0.00019 0.00000 -0.00043 -0.00043 -3.13308 D85 0.01505 -0.00024 0.00000 -0.00053 -0.00053 0.01451 D86 3.14061 -0.00001 0.00000 -0.00002 -0.00002 3.14059 D87 -3.11183 -0.00014 0.00000 -0.00032 -0.00032 -3.11214 D88 0.01373 0.00009 0.00000 0.00020 0.00020 0.01393 D89 3.13069 0.00030 0.00000 0.00067 0.00067 3.13136 D90 -0.00409 0.00018 0.00000 0.00041 0.00041 -0.00368 D91 0.00510 0.00007 0.00000 0.00015 0.00015 0.00525 D92 -3.12968 -0.00005 0.00000 -0.00011 -0.00011 -3.12979 D93 -3.14066 -0.00011 0.00000 -0.00024 -0.00024 -3.14091 D94 -0.00046 0.00001 0.00000 0.00003 0.00003 -0.00044 D95 -0.00587 0.00000 0.00000 0.00001 0.00001 -0.00586 D96 3.13433 0.00012 0.00000 0.00028 0.00028 3.13461 D97 0.00496 -0.00012 0.00000 -0.00028 -0.00028 0.00468 D98 -3.13983 0.00014 0.00000 0.00032 0.00032 -3.13951 D99 -3.13524 -0.00025 0.00000 -0.00055 -0.00055 -3.13579 D100 0.00316 0.00002 0.00000 0.00004 0.00004 0.00321 D101 -3.11419 0.00012 0.00000 0.00028 0.00028 -3.11391 D102 0.02619 0.00002 0.00000 0.00004 0.00004 0.02622 D103 -0.00064 0.00002 0.00000 0.00004 0.00004 -0.00060 D104 3.13974 -0.00009 0.00000 -0.00020 -0.00020 3.13954 D105 -0.01900 -0.00007 0.00000 -0.00015 -0.00015 -0.01916 D106 3.11196 0.00003 0.00000 0.00006 0.00006 3.11202 D107 -3.13159 -0.00010 0.00000 -0.00022 -0.00022 -3.13181 D108 -0.00062 0.00000 0.00000 -0.00001 -0.00001 -0.00063 D109 -3.13842 -0.00015 0.00000 -0.00033 -0.00033 -3.13875 D110 0.00128 -0.00001 0.00000 -0.00002 -0.00002 0.00125 D111 0.00439 -0.00004 0.00000 -0.00009 -0.00009 0.00430 D112 -3.13910 0.00010 0.00000 0.00022 0.00022 -3.13888 D113 3.13908 0.00013 0.00000 0.00028 0.00028 3.13936 D114 -0.00237 0.00010 0.00000 0.00022 0.00022 -0.00215 D115 -0.00061 -0.00001 0.00000 -0.00003 -0.00003 -0.00064 D116 3.14112 -0.00004 0.00000 -0.00009 -0.00009 3.14103 D117 -0.00065 0.00003 0.00000 0.00006 0.00006 -0.00059 D118 3.14054 0.00002 0.00000 0.00004 0.00004 3.14058 D119 3.14080 0.00006 0.00000 0.00013 0.00013 3.14093 D120 -0.00120 0.00004 0.00000 0.00010 0.00010 -0.00110 D121 3.13252 0.00004 0.00000 0.00008 0.00008 3.13260 D122 0.00128 -0.00002 0.00000 -0.00004 -0.00004 0.00124 D123 -0.00868 0.00005 0.00000 0.00010 0.00011 -0.00857 D124 -3.13991 -0.00001 0.00000 -0.00001 -0.00001 -3.13993 Item Value Threshold Converged? Maximum Force 0.022274 0.000002 NO RMS Force 0.002151 0.000001 NO Maximum Displacement 0.068856 0.000006 NO RMS Displacement 0.013684 0.000004 NO Predicted change in Energy=-1.016771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995116 7.914586 6.668970 2 9 0 -2.004730 10.824128 2.842123 3 9 0 2.380475 9.442508 -0.024271 4 8 0 1.073718 8.402110 4.466620 5 7 0 1.128959 11.174804 5.087227 6 7 0 2.161988 10.906185 5.921408 7 7 0 2.728148 12.543448 4.467042 8 7 0 -0.506333 7.373266 6.492544 9 7 0 3.765929 4.278767 11.974241 10 6 0 3.090155 11.752562 5.512867 11 6 0 1.486147 12.146873 4.229450 12 6 0 -0.096211 10.406141 5.144002 13 6 0 -0.061711 9.182424 4.191976 14 6 0 -1.360018 8.329319 4.376323 15 6 0 -1.364683 7.108787 3.443180 16 6 0 -1.491323 7.868047 5.804058 17 6 0 -2.213033 7.224705 8.034179 18 6 0 -0.891674 7.009280 7.766609 19 6 0 2.994792 4.745855 11.272024 20 6 0 0.107569 6.430450 8.683726 21 6 0 -0.127553 6.365419 10.062321 22 6 0 0.810594 5.805600 10.914092 23 6 0 2.013429 5.315524 10.393554 24 6 0 2.265524 5.386492 9.019204 25 6 0 1.315048 5.938250 8.174994 26 6 0 0.058422 9.657100 2.747468 27 6 0 1.176591 9.321694 1.987141 28 6 0 1.291481 9.785474 0.686265 29 6 0 0.329182 10.584295 0.092971 30 6 0 -0.791038 10.926155 0.842576 31 6 0 -0.904469 10.460855 2.140749 32 1 0 4.060335 11.803892 5.986624 33 1 0 0.823554 12.530766 3.466927 34 1 0 0.913277 7.962892 5.321042 35 1 0 -2.218175 8.961996 4.138754 36 1 0 -2.764290 7.000277 8.935233 37 1 0 -1.044301 6.767113 10.479554 38 1 0 0.621867 5.759627 11.980543 39 1 0 3.200959 5.011951 8.619489 40 1 0 1.505197 5.993494 7.109812 41 1 0 1.951381 8.701271 2.416654 42 1 0 0.453283 10.928629 -0.926390 43 1 0 -1.575942 11.549281 0.431123 44 1 0 -0.933225 11.062069 4.901176 45 1 0 -0.203451 10.065849 6.174391 46 1 0 -0.482236 6.492385 3.625871 47 1 0 -2.258384 6.504690 3.615629 48 1 0 -1.359474 7.425722 2.397892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908264 0.000000 3 F 8.719575 5.418036 0.000000 4 O 4.652250 4.240520 4.791466 0.000000 5 N 5.489893 3.870849 5.540267 2.841837 0.000000 6 N 6.008679 5.181724 6.127086 3.093724 1.354681 7 N 7.683137 5.291177 5.468875 4.459576 2.194361 8 N 2.553075 5.242062 7.421879 2.767570 4.370444 9 N 9.331496 12.630829 13.135752 8.978548 10.096529 10 C 7.286779 5.826895 6.041514 4.047984 2.088363 11 C 6.629119 3.982530 5.119332 3.774863 1.344724 12 C 4.115461 3.019239 5.811506 2.417379 1.447449 13 C 4.043238 2.879691 4.879411 1.404820 2.487720 14 C 2.846362 2.998916 5.881812 2.436498 3.846710 15 C 3.703153 3.817682 5.612101 2.943792 5.045160 16 C 1.735405 4.216049 7.172110 2.941666 4.279529 17 C 1.717960 6.321130 9.537168 4.991642 5.954554 18 C 2.539460 6.327916 8.793484 4.085666 5.349171 19 C 8.191945 11.532730 12.249172 7.960668 9.113969 20 C 3.986045 7.608583 9.490405 4.754457 6.040441 21 C 4.705068 8.691095 10.839650 6.074786 7.032820 22 C 6.078842 9.913040 11.633547 6.955645 7.929821 23 C 6.761152 10.174204 11.211503 6.748230 7.954279 24 C 6.291994 9.271423 9.912059 5.589308 7.089201 25 C 4.975091 7.958156 8.980139 4.458798 6.081976 26 C 5.266747 2.372238 3.622225 2.358243 2.987298 27 C 6.426711 3.620650 2.347277 2.646514 3.612038 28 C 7.593937 4.073270 1.344766 4.031402 4.617913 29 C 7.837223 3.614208 2.350581 4.944197 5.092244 30 C 6.919131 2.341292 3.607094 4.793935 4.665328 31 C 5.599917 1.354425 4.063890 3.682572 3.650519 32 H 8.085276 6.901655 6.673000 4.775188 3.130117 33 H 6.792969 3.361872 4.914246 4.255323 2.134779 34 H 4.134583 4.779799 5.737098 0.974007 3.227625 35 H 2.846523 2.279112 6.221676 3.355224 4.123036 36 H 2.454627 7.233586 10.616299 6.055076 6.884128 37 H 4.432034 8.701273 11.367372 6.581382 7.295751 38 H 6.777848 10.773064 12.679585 7.977840 8.780609 39 H 7.114855 9.708685 9.747698 5.767552 7.399379 40 H 4.913018 7.339468 7.972261 3.601953 5.574798 41 H 6.570304 4.509807 2.586826 2.249922 3.731850 42 H 8.869352 4.500494 2.595466 5.987721 6.056462 43 H 7.357703 2.553943 4.505454 5.762866 5.397780 44 H 4.157299 2.333332 6.153341 3.360363 2.073626 45 H 3.558923 3.863109 6.744527 2.704749 2.046222 46 H 4.194958 4.657924 5.497442 2.602864 5.162999 47 H 3.442887 4.395475 6.587766 3.927759 5.953961 48 H 4.599611 3.487529 4.890962 3.339670 5.242179 6 7 8 9 10 6 N 0.000000 7 N 2.261935 0.000000 8 N 4.464040 6.426142 0.000000 9 N 9.117680 11.213384 7.607703 0.000000 10 C 1.320891 1.360257 5.750889 9.902709 0.000000 11 C 2.204266 1.325251 5.646139 11.273255 2.091765 12 C 2.440055 3.606018 3.344413 9.955552 3.478770 13 C 3.302594 4.376695 2.960296 9.962948 4.276052 14 C 4.629476 5.871986 2.474107 10.020512 5.728382 15 C 5.744498 6.880051 3.178889 10.349453 6.759721 16 C 4.752971 6.438239 1.299625 8.865257 6.013667 17 C 6.095728 8.088805 2.304677 7.742779 7.415005 18 C 5.283511 7.390350 1.379933 6.844935 6.590375 19 C 8.201971 10.352842 6.481095 1.142774 9.070333 20 C 5.646524 7.875062 2.463139 5.370366 6.875684 21 C 6.558026 8.810801 3.728611 4.813394 7.750644 22 C 7.264236 9.520508 4.872573 3.491295 8.350808 23 C 7.160842 9.374287 5.079506 2.577730 8.149596 24 C 6.330408 8.494599 4.244346 3.494355 7.314456 25 C 5.520538 7.705479 2.864845 4.816116 6.636577 26 C 4.007380 4.291314 4.422719 11.305106 4.607580 27 C 4.354317 4.351659 5.189148 11.483812 4.690585 28 C 5.424066 4.895376 6.539400 12.800981 5.513687 29 C 6.118290 5.359647 7.208560 13.882921 6.193795 30 C 5.874972 5.304438 6.680285 13.742914 6.128476 31 C 4.888237 4.790067 5.350686 12.519122 5.384859 32 H 2.100917 2.151929 6.382857 9.621109 1.080894 33 H 3.233442 2.151248 6.125583 12.211775 3.151024 34 H 3.253105 5.000457 1.932710 8.122528 4.374608 35 H 5.113077 6.115610 3.315839 10.914989 6.152545 36 H 6.971906 8.992127 3.347271 7.699737 8.280781 37 H 6.941822 9.151378 4.068548 5.618209 8.161887 38 H 8.097664 10.339698 5.830506 3.475358 9.156340 39 H 6.565143 8.613351 4.883003 3.480102 7.422885 40 H 5.096883 7.168106 2.516156 5.631506 6.182976 41 H 4.145998 4.423774 4.941339 10.686374 4.493742 42 H 7.057798 6.072212 8.282636 14.886926 7.006853 43 H 6.672999 5.983494 7.438009 14.650581 6.902021 44 H 3.262746 3.973488 4.040044 10.868462 4.127775 45 H 2.522987 4.200930 2.728179 9.104095 3.759050 46 H 5.634097 6.901413 2.999058 9.625087 6.632661 47 H 6.650523 7.877627 3.478612 10.541037 7.729588 48 H 6.076963 6.868854 4.182915 11.308384 6.944336 11 12 13 14 15 11 C 0.000000 12 C 2.523967 0.000000 13 C 3.344432 1.550815 0.000000 14 C 4.764026 2.549456 1.564408 0.000000 15 C 5.841897 3.921015 2.560938 1.536384 0.000000 16 C 5.445463 2.970510 2.523923 1.506134 2.483196 17 C 7.237929 4.791200 4.819064 3.915063 4.670162 18 C 6.675356 4.364572 4.264903 3.668226 4.350365 19 C 10.327096 8.896392 8.896765 8.908213 9.267106 20 C 7.376891 5.327034 5.270468 4.930844 5.485525 21 C 8.369684 6.365397 6.511589 6.140557 6.774667 22 C 9.238644 7.435134 7.573025 7.336425 7.889528 23 C 9.216373 7.610701 7.597282 7.527959 7.933166 24 C 8.321773 6.766968 6.567134 6.584916 6.872899 25 C 7.358233 5.580378 5.318324 5.225236 5.562479 26 C 3.230114 2.515621 1.525239 2.535379 3.000524 27 C 3.620140 3.572369 2.532605 3.623173 3.670842 28 C 4.262424 4.709812 3.805891 4.771516 4.671235 29 C 4.570632 5.072042 4.349700 5.126931 5.115881 30 C 4.259887 4.388105 3.845906 4.422066 4.654515 31 C 3.594492 3.110595 2.559719 3.122302 3.625533 32 H 3.135561 4.465490 5.204241 6.636713 7.612092 33 H 1.080669 2.858772 3.538472 4.821530 5.846948 34 H 4.361817 2.649505 1.926824 2.488902 3.073266 35 H 4.886068 2.756593 2.168353 1.092315 2.155610 36 H 8.166887 5.752564 5.879132 4.951969 5.668627 37 H 8.626052 6.527596 6.806823 6.307899 7.051946 38 H 10.080840 8.297230 8.534905 8.267729 8.868663 39 H 8.551031 7.214405 6.902227 7.057754 7.213597 40 H 6.794182 5.089241 4.597635 4.597553 4.787931 41 H 3.921077 3.812826 2.726869 3.865749 3.819167 42 H 5.397557 6.117565 5.432506 6.177641 6.081886 43 H 4.915363 5.070266 4.694563 5.096998 5.369833 44 H 2.735210 1.090778 2.189878 2.815234 4.235605 45 H 3.311826 1.090414 2.174971 2.754312 4.189534 46 H 6.017647 4.215593 2.780940 2.169794 1.091806 47 H 6.799449 4.715107 3.511097 2.171402 1.092416 48 H 5.808737 4.244979 2.826469 2.175012 1.092292 16 17 18 19 20 16 C 0.000000 17 C 2.430678 0.000000 18 C 2.224559 1.365280 0.000000 19 C 7.731232 6.614361 5.702249 0.000000 20 C 3.593831 2.537310 1.474664 4.227671 0.000000 21 C 4.717050 3.033308 2.503743 3.719597 1.400013 22 C 5.972014 4.410224 3.775343 2.453955 2.420582 23 C 6.313646 5.203326 4.267233 1.435028 2.792647 24 C 5.532555 4.940321 3.764350 2.453049 2.420571 25 C 4.149840 3.757945 2.486666 3.719535 1.399670 26 C 3.865898 6.247029 5.753730 10.266969 6.756688 27 C 4.878495 7.242485 6.559514 10.509672 7.371997 28 C 6.132889 8.534108 7.912312 11.847249 8.753125 29 C 6.580940 8.989577 8.553125 12.890465 9.544874 30 C 5.870156 8.212305 7.955770 12.700472 9.083088 31 C 4.526245 6.849637 6.600291 11.456250 7.751060 32 H 6.807725 8.032222 7.118922 8.881820 7.195317 33 H 5.706294 7.631182 7.205281 11.235598 8.058627 34 H 2.454466 4.204741 3.185596 7.077868 3.782220 35 H 2.120914 4.265272 4.328283 9.789505 5.698647 36 H 3.489660 1.079885 2.207364 6.611356 2.938628 37 H 4.824121 2.748669 2.728005 4.585604 2.159895 38 H 6.860027 5.075126 4.648622 2.675912 3.403456 39 H 6.172637 5.877940 4.633182 2.673809 3.403723 40 H 3.768033 4.024372 2.684808 4.593419 2.149767 41 H 4.901120 7.146970 6.290295 9.754568 6.916101 42 H 7.645103 10.055849 9.630080 13.909970 10.616377 43 H 6.513607 8.770080 8.653854 13.590561 9.856068 44 H 3.365776 5.116540 4.963620 9.793445 6.069829 45 H 2.574120 3.945799 3.514459 8.032244 4.428274 46 H 2.766804 4.792195 4.192915 8.579263 5.092505 47 H 2.690046 4.477060 4.399220 9.450383 5.593643 48 H 3.437296 5.704096 5.405126 10.241657 6.531040 21 22 23 24 25 21 C 0.000000 22 C 1.385291 0.000000 23 C 2.407447 1.399267 0.000000 24 C 2.788047 2.425505 1.399081 0.000000 25 C 2.413623 2.788320 2.407806 1.385832 0.000000 26 C 8.023517 9.060550 9.007440 7.902155 6.698283 27 C 8.697636 9.601423 9.349731 8.131512 7.053821 28 C 10.080716 10.985404 10.711354 9.472996 8.419189 29 C 10.834919 11.839103 11.691820 10.509244 9.374261 30 C 10.307483 11.411431 11.426522 10.338649 9.114776 31 C 8.951396 10.078909 10.153687 9.116532 7.860810 32 H 7.982900 8.415478 8.106157 7.321264 6.836031 33 H 9.078289 10.034356 10.072422 9.162298 8.115956 34 H 5.110281 5.995554 5.826600 4.705615 3.522164 35 H 6.797172 8.064830 8.386045 7.530376 6.157754 36 H 2.936964 4.257104 5.271783 5.283028 4.283325 37 H 1.084375 2.134002 3.385885 3.872167 3.400668 38 H 2.146670 1.083997 2.156898 3.407399 3.872288 39 H 3.872032 3.407188 2.156314 1.084017 2.147619 40 H 3.394334 3.871734 3.391298 2.142971 1.083430 41 H 8.260411 9.049462 8.665914 7.394599 6.418542 42 H 11.912683 12.906205 12.731148 11.528848 10.415456 43 H 11.033142 12.189260 12.287935 11.246864 9.990447 44 H 7.024602 8.174749 8.477721 7.707289 6.482757 45 H 5.367954 6.453121 6.729151 6.007093 4.831700 46 H 6.447466 7.433792 7.308549 6.153148 4.922583 47 H 6.791146 7.948265 8.099553 7.135455 5.820488 48 H 7.834880 8.936423 8.930847 7.819261 6.537626 26 27 28 29 30 26 C 0.000000 27 C 1.393160 0.000000 28 C 2.405300 1.385846 0.000000 29 C 2.824776 2.429022 1.384245 0.000000 30 C 2.441454 2.784939 2.379594 1.390564 0.000000 31 C 1.393302 2.377414 2.719165 2.393852 1.383699 32 H 5.578186 5.520250 6.311448 7.081248 7.125130 33 H 3.059576 3.551415 3.935437 3.926415 3.474033 34 H 3.197562 3.609788 4.994597 5.877555 5.634028 35 H 2.757126 4.035252 4.991541 5.048688 4.093829 36 H 7.301702 8.318384 9.604794 10.029973 9.208547 37 H 8.327855 9.142173 10.510703 11.150715 10.499196 38 H 10.037801 10.623753 12.009019 12.832672 12.358949 39 H 8.119950 8.164557 9.453500 10.582989 10.554346 40 H 5.877518 6.117733 7.462355 8.467263 8.299523 41 H 2.146239 1.081530 2.145975 3.402472 3.866354 42 H 3.907677 3.405008 2.147100 1.083081 2.162772 43 H 3.408364 3.867787 3.376126 2.162184 1.083353 44 H 2.756040 3.996477 4.934013 4.994074 4.063364 45 H 3.461135 4.471169 5.694994 6.126676 5.432646 46 H 3.328562 3.666351 4.757288 5.466582 5.244083 47 H 4.007366 4.731441 5.652102 5.978946 5.421465 48 H 2.666773 3.192969 3.940261 4.259202 3.872358 31 32 33 34 35 31 C 0.000000 32 H 6.422133 0.000000 33 H 3.004887 4.165810 0.000000 34 H 4.433767 5.010016 4.930646 0.000000 35 H 2.822132 7.135173 4.737044 3.493137 0.000000 36 H 7.848539 8.851244 8.565121 5.245332 5.210834 37 H 9.121346 8.462439 9.267444 5.645551 6.811845 38 H 11.011485 9.180593 10.879829 7.020560 8.933905 39 H 9.408463 7.334914 9.419848 4.982098 8.065163 40 H 7.103197 6.446007 7.514731 2.725545 5.612725 41 H 3.365731 5.178671 4.127966 3.171487 4.518717 42 H 3.386687 7.846444 4.690968 6.930916 6.054752 43 H 2.135033 7.918083 3.992117 6.555128 4.566512 44 H 2.825286 5.163733 2.701927 3.631907 2.577342 45 H 4.113117 4.608245 3.802751 2.529370 3.069434 46 H 4.258242 7.377006 6.180000 2.642623 3.061946 47 H 4.433915 8.580756 6.770085 3.885128 2.512693 48 H 3.079803 7.837200 5.654195 3.741491 2.475501 36 37 38 39 40 36 H 0.000000 37 H 2.323285 0.000000 38 H 4.720083 2.458478 0.000000 39 H 6.295819 4.956074 4.302026 0.000000 40 H 4.751241 4.295763 4.955702 2.473492 0.000000 41 H 8.223309 8.816202 10.094001 7.324458 5.436623 42 H 11.092175 12.233419 13.904530 11.562033 9.489080 43 H 9.717278 11.141038 13.104944 11.515416 9.217650 44 H 6.010372 7.041113 8.980626 8.217132 6.042716 45 H 4.855706 5.488452 7.275720 6.565851 4.514262 46 H 5.801298 6.882178 8.459110 6.379172 4.041860 47 H 5.366539 6.975408 8.878218 7.554556 5.160928 48 H 6.700101 8.114577 9.926167 8.082828 5.697351 41 42 43 44 45 41 H 0.000000 42 H 4.287350 0.000000 43 H 4.949293 2.519089 0.000000 44 H 4.479639 5.991723 4.542228 0.000000 45 H 4.541581 7.183091 6.088467 1.773725 0.000000 46 H 3.501981 6.424838 6.080691 4.765690 4.397991 47 H 4.897410 6.895964 6.004557 4.917151 4.842713 48 H 3.548117 5.158226 4.573705 4.435215 4.750643 46 47 48 46 H 0.000000 47 H 1.776220 0.000000 48 H 1.774429 1.771786 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318086 0.0729258 0.0654812 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.9850763008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.9426702104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.001645 -0.000424 0.000358 Rot= 1.000000 0.000012 0.000044 0.000010 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3237 381. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 3638. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 3116 1503. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99379605 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000330754 0.000416449 -0.000066632 2 9 -0.000503315 0.000112795 0.000311774 3 9 -0.000214700 0.000213619 0.000287227 4 8 0.000484453 0.000478865 -0.000179666 5 7 0.003052671 0.000558151 0.000637447 6 7 -0.000771390 0.000137469 -0.000064012 7 7 -0.003851357 -0.001039514 0.000119466 8 7 0.001907739 -0.000954465 0.001408958 9 7 0.029712703 -0.017184322 0.026586554 10 6 -0.002440079 -0.000538315 -0.001645980 11 6 0.003960384 0.000651852 0.000666635 12 6 -0.000020072 0.001072956 0.000407454 13 6 0.000167279 -0.002673053 0.000069221 14 6 0.000004285 -0.000074881 -0.000377315 15 6 -0.000183884 0.000466794 -0.000089068 16 6 -0.002989438 0.001123884 -0.001504058 17 6 -0.000431854 -0.000338260 0.000311320 18 6 0.000727833 -0.000087816 0.000226829 19 6 -0.029560200 0.016231026 -0.025766508 20 6 0.000146722 0.000069600 0.000053683 21 6 -0.000450285 -0.000343503 -0.000416613 22 6 0.000369164 0.000402734 0.000470046 23 6 -0.000146900 0.000761391 -0.001081649 24 6 0.000167259 0.000039974 0.000385493 25 6 -0.000106103 0.000601853 -0.000108712 26 6 0.000834404 0.000052651 0.000761529 27 6 0.000265091 -0.000095054 -0.000715826 28 6 0.000781269 -0.000802786 0.000106650 29 6 -0.000524464 0.000280769 0.000129903 30 6 0.000054750 0.000234874 -0.000646914 31 6 -0.000548796 0.000692344 -0.000435802 32 1 -0.000179404 -0.000108503 0.000026123 33 1 0.000064199 -0.000129456 0.000112317 34 1 -0.000036959 0.000345371 -0.000220067 35 1 0.000022043 0.000019100 0.000113594 36 1 -0.000035936 0.000012038 -0.000149032 37 1 0.000022812 -0.000050160 0.000205962 38 1 0.000029265 -0.000044127 -0.000047657 39 1 -0.000094176 -0.000164749 -0.000054161 40 1 0.000028559 -0.000323890 -0.000068947 41 1 0.000018658 0.000016679 0.000156119 42 1 0.000027915 0.000024513 -0.000022419 43 1 -0.000064079 0.000016693 0.000017758 44 1 -0.000091655 -0.000423884 0.000079914 45 1 0.000037076 0.000436347 0.000099450 46 1 0.000050317 -0.000001741 0.000023117 47 1 0.000008716 -0.000057306 -0.000118967 48 1 -0.000031277 -0.000035007 0.000005461 ------------------------------------------------------------------- Cartesian Forces: Max 0.029712703 RMS 0.005121931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043410801 RMS 0.002736785 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 -- RFO/linear search 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 30 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00372512 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27944 -0.00037 0.00000 -0.00042 -0.00042 3.27902 R2 3.24647 0.00049 0.00000 0.00056 0.00056 3.24704 R3 2.55949 0.00060 0.00000 0.00069 0.00069 2.56018 R4 2.54124 -0.00038 0.00000 -0.00044 -0.00044 2.54080 R5 2.65473 -0.00017 0.00000 -0.00020 -0.00020 2.65452 R6 1.84061 -0.00034 0.00000 -0.00039 -0.00039 1.84021 R7 2.55998 -0.00242 0.00000 -0.00278 -0.00278 2.55719 R8 2.54116 -0.00060 0.00000 -0.00069 -0.00069 2.54047 R9 2.73528 -0.00039 0.00000 -0.00045 -0.00045 2.73484 R10 2.49612 -0.00144 0.00000 -0.00166 -0.00166 2.49447 R11 2.57051 -0.00083 0.00000 -0.00096 -0.00096 2.56955 R12 2.50436 -0.00480 0.00000 -0.00553 -0.00553 2.49883 R13 2.45594 0.00282 0.00000 0.00325 0.00325 2.45918 R14 2.60770 0.00020 0.00000 0.00023 0.00023 2.60793 R15 2.15953 0.04341 0.00000 0.05000 0.05000 2.20953 R16 2.04259 -0.00016 0.00000 -0.00018 -0.00018 2.04241 R17 2.04217 -0.00016 0.00000 -0.00019 -0.00019 2.04198 R18 2.93062 0.00076 0.00000 0.00088 0.00088 2.93149 R19 2.06127 -0.00020 0.00000 -0.00023 -0.00023 2.06104 R20 2.06058 -0.00005 0.00000 -0.00005 -0.00005 2.06053 R21 2.95630 0.00014 0.00000 0.00016 0.00016 2.95646 R22 2.88228 0.00029 0.00000 0.00034 0.00034 2.88262 R23 2.90335 -0.00018 0.00000 -0.00021 -0.00021 2.90314 R24 2.84618 0.00035 0.00000 0.00040 0.00040 2.84658 R25 2.06418 -0.00003 0.00000 -0.00004 -0.00004 2.06414 R26 2.06321 0.00005 0.00000 0.00005 0.00005 2.06327 R27 2.06437 0.00001 0.00000 0.00001 0.00001 2.06437 R28 2.06413 -0.00002 0.00000 -0.00002 -0.00002 2.06412 R29 2.58001 0.00065 0.00000 0.00075 0.00075 2.58076 R30 2.04069 -0.00011 0.00000 -0.00013 -0.00013 2.04056 R31 2.78671 0.00018 0.00000 0.00021 0.00021 2.78692 R32 2.71181 0.00099 0.00000 0.00114 0.00114 2.71295 R33 2.64564 0.00013 0.00000 0.00015 0.00015 2.64579 R34 2.64499 0.00007 0.00000 0.00008 0.00008 2.64507 R35 2.61782 0.00028 0.00000 0.00032 0.00032 2.61814 R36 2.04917 0.00004 0.00000 0.00005 0.00005 2.04922 R37 2.64423 -0.00002 0.00000 -0.00002 -0.00002 2.64421 R38 2.04846 -0.00005 0.00000 -0.00006 -0.00006 2.04840 R39 2.64388 -0.00016 0.00000 -0.00019 -0.00019 2.64369 R40 2.61884 0.00033 0.00000 0.00038 0.00038 2.61922 R41 2.04850 0.00000 0.00000 -0.00001 -0.00001 2.04849 R42 2.04739 0.00006 0.00000 0.00006 0.00006 2.04745 R43 2.63269 0.00039 0.00000 0.00045 0.00045 2.63314 R44 2.63296 0.00141 0.00000 0.00162 0.00162 2.63458 R45 2.61887 -0.00033 0.00000 -0.00038 -0.00038 2.61849 R46 2.04379 0.00007 0.00000 0.00008 0.00008 2.04387 R47 2.61584 0.00073 0.00000 0.00084 0.00084 2.61669 R48 2.62778 0.00002 0.00000 0.00003 0.00003 2.62781 R49 2.04673 0.00003 0.00000 0.00004 0.00004 2.04676 R50 2.61481 0.00044 0.00000 0.00051 0.00051 2.61532 R51 2.04724 0.00005 0.00000 0.00006 0.00006 2.04730 A1 1.56160 0.00038 0.00000 0.00044 0.00044 1.56204 A2 1.86381 -0.00032 0.00000 -0.00037 -0.00037 1.86344 A3 1.91089 0.00107 0.00000 0.00123 0.00123 1.91212 A4 2.11298 -0.00058 0.00000 -0.00067 -0.00067 2.11231 A5 2.25716 -0.00049 0.00000 -0.00056 -0.00056 2.25660 A6 1.79090 -0.00187 0.00000 -0.00216 -0.00216 1.78874 A7 1.78571 -0.00036 0.00000 -0.00041 -0.00041 1.78530 A8 1.95832 0.00002 0.00000 0.00003 0.00003 1.95834 A9 2.00793 0.00112 0.00000 0.00129 0.00129 2.00922 A10 2.12419 -0.00071 0.00000 -0.00082 -0.00082 2.12337 A11 2.15106 -0.00042 0.00000 -0.00048 -0.00048 2.15058 A12 1.92932 0.00005 0.00000 0.00005 0.00005 1.92937 A13 2.14602 -0.00010 0.00000 -0.00011 -0.00011 2.14591 A14 2.20783 0.00005 0.00000 0.00006 0.00006 2.20789 A15 1.95641 -0.00055 0.00000 -0.00064 -0.00064 1.95577 A16 1.89805 0.00047 0.00000 0.00054 0.00054 1.89859 A17 1.86088 -0.00011 0.00000 -0.00012 -0.00012 1.86076 A18 1.93362 -0.00021 0.00000 -0.00024 -0.00024 1.93338 A19 1.91349 0.00060 0.00000 0.00069 0.00069 1.91418 A20 1.89923 -0.00019 0.00000 -0.00022 -0.00022 1.89901 A21 1.91374 0.00001 0.00000 0.00001 0.00001 1.91375 A22 1.92284 0.00064 0.00000 0.00074 0.00074 1.92358 A23 1.86958 -0.00025 0.00000 -0.00029 -0.00029 1.86929 A24 1.91718 -0.00034 0.00000 -0.00039 -0.00039 1.91679 A25 1.91513 -0.00034 0.00000 -0.00039 -0.00039 1.91475 A26 1.92483 0.00028 0.00000 0.00033 0.00033 1.92515 A27 1.94353 -0.00004 0.00000 -0.00004 -0.00004 1.94349 A28 1.92951 -0.00023 0.00000 -0.00027 -0.00027 1.92924 A29 1.88653 0.00003 0.00000 0.00003 0.00003 1.88656 A30 1.90941 0.00047 0.00000 0.00054 0.00054 1.90995 A31 1.90250 -0.00010 0.00000 -0.00011 -0.00011 1.90238 A32 1.89132 -0.00014 0.00000 -0.00016 -0.00016 1.89117 A33 1.92242 -0.00008 0.00000 -0.00009 -0.00009 1.92233 A34 1.92401 0.00019 0.00000 0.00021 0.00021 1.92422 A35 1.92912 0.00002 0.00000 0.00002 0.00002 1.92914 A36 1.89928 -0.00003 0.00000 -0.00004 -0.00004 1.89924 A37 1.89662 0.00001 0.00000 0.00001 0.00001 1.89663 A38 1.89170 -0.00011 0.00000 -0.00012 -0.00012 1.89158 A39 1.98552 -0.00046 0.00000 -0.00053 -0.00053 1.98499 A40 2.14097 0.00053 0.00000 0.00061 0.00061 2.14159 A41 2.15640 -0.00007 0.00000 -0.00008 -0.00008 2.15633 A42 1.92646 0.00030 0.00000 0.00035 0.00035 1.92681 A43 2.11080 -0.00025 0.00000 -0.00029 -0.00029 2.11051 A44 2.24566 -0.00005 0.00000 -0.00006 -0.00006 2.24560 A45 1.99280 -0.00025 0.00000 -0.00029 -0.00029 1.99251 A46 2.08119 0.00026 0.00000 0.00030 0.00030 2.08148 A47 2.20913 -0.00001 0.00000 -0.00001 -0.00001 2.20912 A48 2.11395 -0.00007 0.00000 -0.00008 -0.00008 2.11387 A49 2.09042 0.00016 0.00000 0.00018 0.00018 2.09059 A50 2.07882 -0.00009 0.00000 -0.00010 -0.00010 2.07872 A51 2.10656 0.00003 0.00000 0.00004 0.00004 2.10660 A52 2.09862 0.00020 0.00000 0.00023 0.00023 2.09885 A53 2.07790 -0.00023 0.00000 -0.00026 -0.00026 2.07764 A54 2.08858 -0.00001 0.00000 -0.00001 -0.00001 2.08857 A55 2.09919 0.00004 0.00000 0.00005 0.00005 2.09924 A56 2.09531 -0.00003 0.00000 -0.00004 -0.00004 2.09527 A57 2.09343 -0.00029 0.00000 -0.00033 -0.00033 2.09310 A58 2.09238 0.00027 0.00000 0.00031 0.00031 2.09270 A59 2.09735 0.00002 0.00000 0.00002 0.00002 2.09737 A60 2.08865 0.00006 0.00000 0.00007 0.00007 2.08873 A61 2.09460 0.00000 0.00000 0.00000 0.00000 2.09461 A62 2.09993 -0.00007 0.00000 -0.00008 -0.00008 2.09985 A63 2.10630 -0.00001 0.00000 -0.00002 -0.00002 2.10628 A64 2.08383 0.00017 0.00000 0.00019 0.00019 2.08402 A65 2.09306 -0.00015 0.00000 -0.00018 -0.00018 2.09288 A66 2.10037 -0.00024 0.00000 -0.00028 -0.00028 2.10009 A67 2.13827 0.00024 0.00000 0.00028 0.00028 2.13855 A68 2.04419 -0.00001 0.00000 -0.00001 -0.00001 2.04418 A69 2.09239 0.00008 0.00000 0.00009 0.00009 2.09248 A70 2.09018 -0.00016 0.00000 -0.00019 -0.00019 2.08999 A71 2.10061 0.00009 0.00000 0.00010 0.00010 2.10071 A72 2.06890 -0.00003 0.00000 -0.00004 -0.00004 2.06886 A73 2.07564 0.00007 0.00000 0.00008 0.00008 2.07572 A74 2.13864 -0.00003 0.00000 -0.00004 -0.00004 2.13860 A75 2.06105 0.00034 0.00000 0.00039 0.00039 2.06144 A76 2.10273 -0.00018 0.00000 -0.00021 -0.00021 2.10252 A77 2.11940 -0.00015 0.00000 -0.00018 -0.00018 2.11923 A78 2.08187 -0.00013 0.00000 -0.00015 -0.00015 2.08172 A79 2.11803 0.00011 0.00000 0.00013 0.00013 2.11816 A80 2.08328 0.00002 0.00000 0.00002 0.00002 2.08330 A81 2.08361 0.00010 0.00000 0.00011 0.00011 2.08372 A82 2.05131 0.00015 0.00000 0.00017 0.00017 2.05148 A83 2.14822 -0.00024 0.00000 -0.00028 -0.00028 2.14795 A84 3.13638 0.00049 0.00000 0.00056 0.00056 3.13694 A85 3.15909 -0.00117 0.00000 -0.00134 -0.00134 3.15775 D1 0.00309 -0.00013 0.00000 -0.00015 -0.00015 0.00294 D2 3.11949 0.00007 0.00000 0.00008 0.00008 3.11957 D3 0.00434 0.00017 0.00000 0.00020 0.00020 0.00454 D4 -3.11460 0.00002 0.00000 0.00002 0.00002 -3.11458 D5 1.25096 0.00009 0.00000 0.00010 0.00010 1.25107 D6 -0.86109 0.00010 0.00000 0.00012 0.00012 -0.86097 D7 -2.95502 -0.00045 0.00000 -0.00052 -0.00052 -2.95554 D8 0.00630 -0.00003 0.00000 -0.00004 -0.00004 0.00627 D9 3.08374 -0.00005 0.00000 -0.00005 -0.00005 3.08368 D10 -0.00470 -0.00018 0.00000 -0.00021 -0.00021 -0.00491 D11 -3.14140 0.00001 0.00000 0.00001 0.00001 -3.14139 D12 -3.07523 -0.00017 0.00000 -0.00019 -0.00019 -3.07543 D13 0.07125 0.00002 0.00000 0.00002 0.00002 0.07127 D14 -1.58403 -0.00027 0.00000 -0.00031 -0.00031 -1.58434 D15 2.55518 0.00003 0.00000 0.00004 0.00004 2.55521 D16 0.50996 0.00007 0.00000 0.00008 0.00008 0.51004 D17 1.47935 -0.00023 0.00000 -0.00026 -0.00026 1.47908 D18 -0.66463 0.00008 0.00000 0.00009 0.00009 -0.66455 D19 -2.70985 0.00012 0.00000 0.00013 0.00013 -2.70972 D20 -0.00611 0.00023 0.00000 0.00026 0.00026 -0.00585 D21 3.13210 -0.00005 0.00000 -0.00006 -0.00006 3.13204 D22 0.00344 -0.00033 0.00000 -0.00037 -0.00038 0.00307 D23 -3.13471 -0.00004 0.00000 -0.00005 -0.00005 -3.13476 D24 0.00088 0.00029 0.00000 0.00033 0.00033 0.00121 D25 3.13737 0.00009 0.00000 0.00011 0.00011 3.13748 D26 -0.00962 0.00005 0.00000 0.00005 0.00005 -0.00957 D27 -3.12577 -0.00016 0.00000 -0.00019 -0.00019 -3.12596 D28 0.01324 0.00009 0.00000 0.00010 0.00010 0.01335 D29 -3.14010 0.00011 0.00000 0.00013 0.00013 -3.13997 D30 0.94947 -0.00038 0.00000 -0.00044 -0.00044 0.94904 D31 3.06494 0.00020 0.00000 0.00023 0.00023 3.06517 D32 -1.09943 0.00012 0.00000 0.00014 0.00014 -1.09929 D33 3.07320 -0.00031 0.00000 -0.00035 -0.00035 3.07284 D34 -1.09452 0.00027 0.00000 0.00031 0.00031 -1.09421 D35 1.02429 0.00019 0.00000 0.00022 0.00022 1.02451 D36 -1.11356 -0.00029 0.00000 -0.00033 -0.00033 -1.11389 D37 1.00191 0.00029 0.00000 0.00034 0.00034 1.00225 D38 3.12073 0.00021 0.00000 0.00024 0.00024 3.12097 D39 -1.03589 -0.00021 0.00000 -0.00024 -0.00024 -1.03613 D40 1.09059 0.00020 0.00000 0.00023 0.00023 1.09082 D41 -3.12518 -0.00008 0.00000 -0.00010 -0.00010 -3.12528 D42 3.13730 -0.00041 0.00000 -0.00047 -0.00047 3.13683 D43 -1.01941 0.00000 0.00000 0.00000 0.00000 -1.01940 D44 1.04801 -0.00028 0.00000 -0.00033 -0.00033 1.04769 D45 1.02431 0.00005 0.00000 0.00006 0.00006 1.02436 D46 -3.13240 0.00046 0.00000 0.00053 0.00053 -3.13187 D47 -1.06498 0.00017 0.00000 0.00020 0.00020 -1.06478 D48 -0.02939 0.00037 0.00000 0.00042 0.00042 -0.02897 D49 -3.14113 0.00039 0.00000 0.00044 0.00044 -3.14069 D50 2.04691 0.00005 0.00000 0.00005 0.00005 2.04697 D51 -1.06483 0.00006 0.00000 0.00007 0.00007 -1.06476 D52 -2.12206 -0.00041 0.00000 -0.00048 -0.00048 -2.12253 D53 1.04939 -0.00040 0.00000 -0.00046 -0.00046 1.04893 D54 1.00518 0.00000 0.00000 0.00000 0.00000 1.00518 D55 3.10129 0.00003 0.00000 0.00003 0.00003 3.10133 D56 -1.09091 0.00003 0.00000 0.00003 0.00003 -1.09088 D57 -1.13291 0.00000 0.00000 0.00000 0.00000 -1.13292 D58 0.96321 0.00003 0.00000 0.00003 0.00003 0.96324 D59 3.05419 0.00003 0.00000 0.00003 0.00003 3.05422 D60 3.08497 -0.00005 0.00000 -0.00006 -0.00006 3.08491 D61 -1.10209 -0.00002 0.00000 -0.00003 -0.00003 -1.10212 D62 0.98889 -0.00002 0.00000 -0.00003 -0.00003 0.98886 D63 2.38605 -0.00025 0.00000 -0.00029 -0.00029 2.38576 D64 -0.78321 -0.00004 0.00000 -0.00004 -0.00004 -0.78325 D65 -1.75070 -0.00013 0.00000 -0.00015 -0.00016 -1.75085 D66 1.36323 0.00008 0.00000 0.00009 0.00009 1.36332 D67 0.32155 -0.00007 0.00000 -0.00008 -0.00008 0.32148 D68 -2.84770 0.00015 0.00000 0.00017 0.00017 -2.84753 D69 -0.01067 -0.00018 0.00000 -0.00021 -0.00021 -0.01088 D70 -3.13950 -0.00021 0.00000 -0.00024 -0.00024 -3.13974 D71 3.10604 -0.00002 0.00000 -0.00002 -0.00002 3.10602 D72 -0.02279 -0.00005 0.00000 -0.00005 -0.00005 -0.02284 D73 2.85175 -0.00009 0.00000 -0.00010 -0.00010 2.85164 D74 -0.28749 -0.00012 0.00000 -0.00014 -0.00014 -0.28763 D75 -0.30319 -0.00006 0.00000 -0.00007 -0.00007 -0.30326 D76 2.84076 -0.00009 0.00000 -0.00011 -0.00011 2.84065 D77 3.12831 0.00008 0.00000 0.00010 0.00010 3.12841 D78 -0.02839 -0.00002 0.00000 -0.00003 -0.00003 -0.02842 D79 -0.01562 0.00011 0.00000 0.00013 0.00013 -0.01549 D80 3.11086 0.00001 0.00000 0.00001 0.00001 3.11087 D81 -3.13797 0.00009 0.00000 0.00010 0.00010 -3.13787 D82 0.00620 -0.00016 0.00000 -0.00019 -0.00019 0.00602 D83 0.00593 0.00006 0.00000 0.00007 0.00007 0.00599 D84 -3.13308 -0.00019 0.00000 -0.00022 -0.00022 -3.13330 D85 0.01451 -0.00022 0.00000 -0.00025 -0.00025 0.01426 D86 3.14059 -0.00002 0.00000 -0.00002 -0.00002 3.14057 D87 -3.11214 -0.00012 0.00000 -0.00014 -0.00014 -3.11228 D88 0.01393 0.00008 0.00000 0.00010 0.00010 0.01402 D89 3.13136 0.00026 0.00000 0.00030 0.00030 3.13165 D90 -0.00368 0.00016 0.00000 0.00018 0.00018 -0.00350 D91 0.00525 0.00005 0.00000 0.00006 0.00006 0.00531 D92 -3.12979 -0.00004 0.00000 -0.00005 -0.00005 -3.12984 D93 -3.14091 -0.00008 0.00000 -0.00010 -0.00010 -3.14100 D94 -0.00044 0.00002 0.00000 0.00003 0.00003 -0.00041 D95 -0.00586 0.00001 0.00000 0.00001 0.00001 -0.00585 D96 3.13461 0.00012 0.00000 0.00014 0.00014 3.13475 D97 0.00468 -0.00012 0.00000 -0.00014 -0.00014 0.00454 D98 -3.13951 0.00013 0.00000 0.00015 0.00015 -3.13936 D99 -3.13579 -0.00023 0.00000 -0.00026 -0.00026 -3.13605 D100 0.00321 0.00003 0.00000 0.00003 0.00003 0.00323 D101 -3.11391 0.00004 0.00000 0.00005 0.00005 -3.11386 D102 0.02622 -0.00005 0.00000 -0.00006 -0.00006 0.02617 D103 -0.00060 0.00003 0.00000 0.00003 0.00003 -0.00057 D104 3.13954 -0.00006 0.00000 -0.00007 -0.00007 3.13947 D105 -0.01916 -0.00005 0.00000 -0.00006 -0.00006 -0.01922 D106 3.11202 -0.00003 0.00000 -0.00003 -0.00003 3.11198 D107 -3.13181 -0.00003 0.00000 -0.00004 -0.00004 -3.13184 D108 -0.00063 -0.00001 0.00000 -0.00001 -0.00001 -0.00064 D109 -3.13875 -0.00014 0.00000 -0.00016 -0.00016 -3.13891 D110 0.00125 -0.00002 0.00000 -0.00002 -0.00002 0.00123 D111 0.00430 -0.00005 0.00000 -0.00005 -0.00005 0.00425 D112 -3.13888 0.00007 0.00000 0.00008 0.00008 -3.13880 D113 3.13936 0.00011 0.00000 0.00012 0.00012 3.13949 D114 -0.00215 0.00008 0.00000 0.00010 0.00010 -0.00206 D115 -0.00064 -0.00001 0.00000 -0.00001 -0.00001 -0.00065 D116 3.14103 -0.00003 0.00000 -0.00004 -0.00004 3.14099 D117 -0.00059 0.00003 0.00000 0.00004 0.00004 -0.00055 D118 3.14058 0.00001 0.00000 0.00001 0.00001 3.14059 D119 3.14093 0.00006 0.00000 0.00007 0.00007 3.14099 D120 -0.00110 0.00003 0.00000 0.00004 0.00004 -0.00106 D121 3.13260 0.00000 0.00000 0.00000 0.00000 3.13260 D122 0.00124 -0.00003 0.00000 -0.00003 -0.00003 0.00121 D123 -0.00857 0.00002 0.00000 0.00003 0.00003 -0.00855 D124 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 Item Value Threshold Converged? Maximum Force 0.043411 0.000002 NO RMS Force 0.002737 0.000001 NO Maximum Displacement 0.035800 0.000006 NO RMS Displacement 0.003725 0.000004 NO Predicted change in Energy=-3.857411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995172 7.915629 6.669140 2 9 0 -2.005522 10.825869 2.840565 3 9 0 2.382099 9.444199 -0.023585 4 8 0 1.073477 8.402315 4.465328 5 7 0 1.128459 11.174180 5.086596 6 7 0 2.159795 10.904998 5.920299 7 7 0 2.724572 12.541452 4.464853 8 7 0 -0.505997 7.372795 6.492495 9 7 0 3.783392 4.267745 11.993185 10 6 0 3.086492 11.750920 5.510314 11 6 0 1.485258 12.145535 4.228423 12 6 0 -0.096841 10.406187 5.143628 13 6 0 -0.062142 9.182299 4.191071 14 6 0 -1.360880 8.329656 4.375225 15 6 0 -1.366147 7.109628 3.441609 16 6 0 -1.492234 7.868517 5.803223 17 6 0 -2.212849 7.225384 8.034404 18 6 0 -0.891195 7.009229 7.766857 19 6 0 2.994093 4.744811 11.274491 20 6 0 0.107842 6.430234 8.684273 21 6 0 -0.127422 6.365905 10.062957 22 6 0 0.810524 5.806031 10.915192 23 6 0 2.013074 5.314960 10.394966 24 6 0 2.265305 5.385105 9.020698 25 6 0 1.315173 5.937130 8.175948 26 6 0 0.058432 9.657885 2.746712 27 6 0 1.177113 9.322594 1.986655 28 6 0 1.292847 9.786890 0.686250 29 6 0 0.330720 10.586437 0.092612 30 6 0 -0.790066 10.928417 0.841340 31 6 0 -0.904603 10.462599 2.139517 32 1 0 4.056821 11.802507 5.983525 33 1 0 0.822333 12.529021 3.466124 34 1 0 0.912994 7.963057 5.319483 35 1 0 -2.218780 8.962738 4.137895 36 1 0 -2.764146 7.001456 8.935479 37 1 0 -1.043939 6.768195 10.480192 38 1 0 0.621724 5.760620 11.981622 39 1 0 3.200480 5.009671 8.621220 40 1 0 1.505627 5.991501 7.110742 41 1 0 1.951534 8.701849 2.416470 42 1 0 0.455677 10.931166 -0.926531 43 1 0 -1.574510 11.551915 0.429495 44 1 0 -0.933856 11.061864 4.900685 45 1 0 -0.204124 10.066396 6.174149 46 1 0 -0.483890 6.492820 3.624014 47 1 0 -2.260034 6.505696 3.613690 48 1 0 -1.360873 7.426999 2.396464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909877 0.000000 3 F 8.720330 5.418819 0.000000 4 O 4.652693 4.241899 4.790445 0.000000 5 N 5.488801 3.871410 5.538809 2.841168 0.000000 6 N 6.005895 5.180819 6.124795 3.091997 1.353208 7 N 7.679361 5.287280 5.464096 4.456295 2.191705 8 N 2.553794 5.244891 7.422339 2.768403 4.370186 9 N 9.359564 12.660607 13.159106 9.005939 10.121684 10 C 7.282786 5.823392 6.036653 4.044426 2.084721 11 C 6.627478 3.981610 5.116749 3.773246 1.344358 12 C 4.114655 3.020479 5.811253 2.417692 1.447213 13 C 4.043260 2.881305 4.879163 1.404714 2.487385 14 C 2.846819 3.000304 5.882315 2.437107 3.846319 15 C 3.704095 3.818442 5.613122 2.944623 5.044762 16 C 1.735182 4.217433 7.172512 2.942410 4.278901 17 C 1.718258 6.323167 9.537709 4.992335 5.953730 18 C 2.540328 6.330626 8.794005 4.086651 5.348796 19 C 8.193573 11.537180 12.251747 7.964346 9.116328 20 C 3.986960 7.611625 9.491208 4.756159 6.040692 21 C 4.705702 8.693761 10.840292 6.076395 7.032846 22 C 6.079694 9.916072 11.634559 6.957771 7.930362 23 C 6.762232 10.177829 11.213073 6.750941 7.955614 24 C 6.293329 9.275555 9.914078 5.592441 7.091048 25 C 4.976344 7.961979 8.981660 4.461419 6.083227 26 C 5.267391 2.373374 3.622104 2.358053 2.986497 27 C 6.427533 3.621901 2.346880 2.646030 3.611146 28 C 7.594979 4.074285 1.344535 4.030707 4.616778 29 C 7.838718 3.614776 2.350822 4.943958 5.091336 30 C 6.921173 2.341954 3.607441 4.794504 4.665119 31 C 5.601341 1.354791 4.064304 3.683337 3.650338 32 H 8.081367 6.898117 6.667210 4.771432 3.126432 33 H 6.790879 3.359883 4.911931 4.253373 2.134300 34 H 4.134923 4.781053 5.735890 0.973798 3.226759 35 H 2.847178 2.280307 6.222364 3.355628 4.122441 36 H 2.454664 7.235304 10.616763 6.055741 6.883161 37 H 4.432610 8.703635 11.367853 6.582734 7.295402 38 H 6.778530 10.775811 12.680405 7.979806 8.780934 39 H 7.116271 9.713217 9.750253 5.771101 7.401892 40 H 4.914721 7.343957 7.974206 3.605135 5.576701 41 H 6.570635 4.511054 2.586570 2.249116 3.730877 42 H 8.871079 4.501067 2.595666 5.987396 6.055526 43 H 7.360301 2.554638 4.505830 5.763659 5.397899 44 H 4.156351 2.334150 6.153116 3.360375 2.073721 45 H 3.558197 3.864533 6.744449 2.705826 2.045906 46 H 4.195679 4.658806 5.498137 2.603723 5.162746 47 H 3.444432 4.396180 6.588928 3.928708 5.953661 48 H 4.600593 3.487853 4.892399 3.340285 5.241656 6 7 8 9 10 6 N 0.000000 7 N 2.261698 0.000000 8 N 4.462098 6.423622 0.000000 9 N 9.141617 11.236152 7.635299 0.000000 10 C 1.320015 1.359749 5.747925 9.925280 0.000000 11 C 2.203718 1.322326 5.645367 11.297457 2.088760 12 C 2.438121 3.602841 3.344894 9.982640 3.475108 13 C 3.300746 4.373172 2.961058 9.990694 4.272249 14 C 4.627612 5.868404 2.475730 10.049675 5.724735 15 C 5.742909 6.876461 3.180726 10.378993 6.756266 16 C 4.750919 6.434983 1.301345 8.894572 6.010289 17 C 6.093359 8.085815 2.304899 7.770102 7.411783 18 C 5.281603 7.387997 1.380057 6.872360 6.587687 19 C 8.204349 10.355261 6.482625 1.169233 9.073028 20 C 5.645669 7.873866 2.463556 5.397678 6.874305 21 C 6.557160 8.809655 3.728988 4.839682 7.749464 22 C 7.264225 9.520312 4.873215 3.516580 8.350715 23 C 7.161892 9.375215 5.080323 2.604801 8.150683 24 C 6.331890 8.495878 4.245331 3.519767 7.315787 25 C 5.520965 7.705563 2.865626 4.842545 6.636515 26 C 4.005330 4.286638 4.423925 11.332529 4.602982 27 C 4.352381 4.347084 5.190103 11.509772 4.686008 28 C 5.421902 4.890326 6.540350 12.826167 5.508736 29 C 6.116284 5.354353 7.210138 13.909365 6.188845 30 C 5.873504 5.299472 6.682716 13.771155 6.124013 31 C 4.886774 4.785366 5.352961 12.547840 5.380603 32 H 2.099578 2.151114 6.379711 9.641754 1.080799 33 H 3.232526 2.148517 6.124545 12.236311 3.148106 34 H 3.251232 4.997390 1.933366 8.150633 4.371317 35 H 5.110896 6.111532 3.317482 10.944159 6.148448 36 H 6.969516 8.989109 3.347432 7.726124 8.277628 37 H 6.940438 9.149671 4.068987 5.643095 8.160128 38 H 8.097526 10.339413 5.831070 3.496420 9.156233 39 H 6.567563 8.615660 4.884035 3.501484 7.425305 40 H 5.097798 7.168572 2.517308 5.656659 6.183155 41 H 4.144159 4.419956 4.941641 10.711230 4.489636 42 H 7.055762 6.066954 8.284248 14.912878 7.001869 43 H 6.671766 5.978745 7.440883 14.679413 6.897773 44 H 3.261118 3.970292 4.040563 10.895689 4.124275 45 H 2.521072 4.198196 2.729095 9.131584 3.755855 46 H 5.632877 6.898347 3.000504 9.654205 6.629734 47 H 6.648999 7.874079 3.480807 10.571062 7.726248 48 H 6.075277 6.864891 4.184641 11.337610 6.940563 11 12 13 14 15 11 C 0.000000 12 C 2.523088 0.000000 13 C 3.343144 1.551280 0.000000 14 C 4.762666 2.549552 1.564492 0.000000 15 C 5.840372 3.921135 2.560876 1.536273 0.000000 16 C 5.444110 2.970177 2.523930 1.506347 2.483753 17 C 7.236669 4.790781 4.819364 3.915975 4.671624 18 C 6.674555 4.364820 4.265655 3.669783 4.352405 19 C 10.329297 8.899019 8.899815 8.911609 9.271359 20 C 7.376757 5.327876 5.271776 4.932833 5.488145 21 C 8.369388 6.365894 6.512710 6.142315 6.777154 22 C 9.238910 7.436108 7.574598 7.338586 7.892509 23 C 9.217462 7.612416 7.599417 7.530554 7.936569 24 C 8.323328 6.769244 6.569702 6.587869 6.876602 25 C 7.359088 5.582223 5.320467 5.227900 5.565806 26 C 3.227956 2.515804 1.525416 2.535881 3.000987 27 C 3.617938 3.572619 2.532762 3.623893 3.671823 28 C 4.259955 4.709881 3.805955 4.772246 4.672257 29 C 4.568225 5.072283 4.350093 5.127898 5.116965 30 C 4.258028 4.388959 3.847011 4.423542 4.655794 31 C 3.592665 3.111325 2.560817 3.123463 3.626414 32 H 3.132249 4.461843 5.200407 6.633159 7.608747 33 H 1.080570 2.857503 3.536720 4.819496 5.844644 34 H 4.360163 2.649448 1.926332 2.489282 3.073961 35 H 4.884495 2.756387 2.168438 1.092296 2.155415 36 H 8.165499 5.751943 5.879312 4.952695 5.669983 37 H 8.625384 6.527702 6.807707 6.309456 7.054222 38 H 10.080919 8.297939 8.536290 8.269700 8.871486 39 H 8.553315 7.217226 6.905197 7.060933 7.217497 40 H 6.795610 5.091846 4.600389 4.600749 4.791642 41 H 3.919127 3.812872 2.726706 3.866178 3.820089 42 H 5.395209 6.117819 5.432911 6.178701 6.083079 43 H 4.913900 5.071415 4.695933 5.098762 5.371235 44 H 2.734665 1.090655 2.190023 2.814857 4.235085 45 H 3.310994 1.090386 2.175864 2.755082 4.190412 46 H 6.016315 4.215859 2.780777 2.169654 1.091834 47 H 6.798007 4.715288 3.511169 2.171461 1.092420 48 H 5.806989 4.245026 2.826375 2.174922 1.092283 16 17 18 19 20 16 C 0.000000 17 C 2.431270 0.000000 18 C 2.226092 1.365678 0.000000 19 C 7.734303 6.615410 5.703204 0.000000 20 C 3.595740 2.537755 1.474774 4.228514 0.000000 21 C 4.718674 3.033602 2.503855 3.720164 1.400093 22 C 5.974008 4.410702 3.775651 2.454233 2.420825 23 C 6.316006 5.203883 4.267584 1.435630 2.792887 24 C 5.535212 4.940978 3.764755 2.453710 2.420769 25 C 4.152302 3.758534 2.486928 3.720398 1.399712 26 C 3.866351 6.247838 5.754914 10.270318 6.758314 27 C 4.879134 7.243301 6.560510 10.512917 7.373410 28 C 6.133534 8.535021 7.913308 11.850217 8.754413 29 C 6.581894 8.991022 8.554737 12.893896 9.546744 30 C 5.871653 8.214434 7.958206 12.704624 9.085784 31 C 4.527396 6.851333 6.602492 11.460396 7.753634 32 H 6.804468 8.029005 7.116084 8.884525 7.193733 33 H 5.704344 7.629553 7.204206 11.237484 8.058211 34 H 2.455212 4.205456 3.186617 7.081681 3.784128 35 H 2.120968 4.266288 4.329902 9.792648 5.700552 36 H 3.490069 1.079819 2.207642 6.612166 2.938999 37 H 4.825528 2.749046 2.728299 4.585923 2.160126 38 H 6.861826 5.075517 4.648891 2.675824 3.403670 39 H 6.175408 5.878594 4.633570 2.674434 3.403878 40 H 3.770937 4.025256 2.685333 4.594189 2.149951 41 H 4.901435 7.147252 6.290684 9.757541 6.916992 42 H 7.646160 10.057446 9.631753 13.913285 10.618236 43 H 6.515454 8.772742 8.656778 13.594953 9.859172 44 H 3.365089 5.116112 4.963932 9.795884 6.070640 45 H 2.574391 3.945489 3.514977 8.035008 4.429415 46 H 2.767355 4.793484 4.194726 8.583804 5.095123 47 H 2.690883 4.479161 4.401825 9.454863 5.596725 48 H 3.437762 5.705513 5.407056 10.245937 6.533545 21 22 23 24 25 21 C 0.000000 22 C 1.385462 0.000000 23 C 2.407580 1.399255 0.000000 24 C 2.788085 2.425423 1.398983 0.000000 25 C 2.413655 2.788425 2.407945 1.386032 0.000000 26 C 8.024907 9.062367 9.009851 7.905051 6.700748 27 C 8.698878 9.603092 9.351987 8.134233 7.056046 28 C 10.081812 10.986862 10.713358 9.475463 8.421207 29 C 10.836538 11.841061 11.694326 10.512240 9.376861 30 C 10.309890 11.414167 11.429797 10.342412 9.118193 31 C 8.953648 10.081555 10.156942 9.120302 7.864209 32 H 7.981622 8.415314 8.107156 7.322363 6.835642 33 H 9.077678 10.034308 10.073201 9.163568 8.116548 34 H 5.112133 5.997935 5.829504 4.708882 3.524985 35 H 6.798800 8.066798 8.388433 7.533143 6.160276 36 H 2.937251 4.257531 5.272211 5.283486 4.283751 37 H 1.084400 2.134014 3.385924 3.872228 3.400826 38 H 2.146827 1.083965 2.156837 3.407263 3.872361 39 H 3.872068 3.407109 2.156225 1.084014 2.147750 40 H 3.394496 3.871874 3.391362 2.143072 1.083464 41 H 8.261202 9.050742 8.667825 7.396963 6.420297 42 H 11.914297 12.908111 12.733560 11.531735 10.417978 43 H 11.035958 12.192351 12.291500 11.250888 9.994179 44 H 7.025057 8.175631 8.479294 7.709392 6.484472 45 H 5.368645 6.454279 6.731078 6.009609 4.833871 46 H 6.450051 7.436966 7.312179 6.157052 4.926005 47 H 6.794161 7.951716 8.103271 7.139338 5.824051 48 H 7.837247 8.939308 8.934219 7.822977 6.540900 26 27 28 29 30 26 C 0.000000 27 C 1.393396 0.000000 28 C 2.405395 1.385647 0.000000 29 C 2.824994 2.429213 1.384691 0.000000 30 C 2.442261 2.785714 2.380266 1.390578 0.000000 31 C 1.394162 2.378344 2.719808 2.393988 1.383968 32 H 5.573461 5.515220 6.305821 7.075698 7.120281 33 H 3.056880 3.549066 3.932984 3.923761 3.471491 34 H 3.197166 3.609134 4.993746 5.877188 5.634495 35 H 2.757593 4.036015 4.992455 5.049818 4.095411 36 H 7.302356 8.319096 9.605603 10.031280 9.210488 37 H 8.329001 9.143205 10.511631 11.152151 10.501398 38 H 10.039400 10.625229 12.010274 12.834397 12.361438 39 H 8.123312 8.167789 9.456459 10.586453 10.558529 40 H 5.880605 6.120488 7.464875 8.470419 8.303538 41 H 2.146368 1.081570 2.145890 3.402796 3.867170 42 H 3.907910 3.405088 2.147390 1.083100 2.162696 43 H 3.409302 3.868597 3.376829 2.162299 1.083383 44 H 2.755974 3.996601 4.934088 4.994271 4.064082 45 H 3.461668 4.471707 5.695268 6.127119 5.433715 46 H 3.328875 3.667083 4.757957 5.467366 5.245144 47 H 4.007897 4.732456 5.653239 5.980171 5.422840 48 H 2.667200 3.194150 3.941592 4.260430 3.873520 31 32 33 34 35 31 C 0.000000 32 H 6.417747 0.000000 33 H 3.002049 4.162576 0.000000 34 H 4.434361 5.006593 4.928609 0.000000 35 H 2.823147 7.131185 4.734767 3.493354 0.000000 36 H 7.850001 8.848148 8.563332 5.246090 5.211609 37 H 9.123316 8.460618 9.266457 5.647141 6.813296 38 H 11.013869 9.180493 10.879577 7.022796 8.935663 39 H 9.412683 7.337123 9.421847 4.985634 8.068167 40 H 7.107251 6.445696 7.515936 2.728893 5.615806 41 H 3.366669 5.173992 4.126028 3.170467 4.519168 42 H 3.386823 7.840685 4.688603 6.930477 6.056058 43 H 2.135313 7.913402 3.990076 6.555880 4.568496 44 H 2.825602 5.160227 2.700873 3.631646 2.576666 45 H 4.114110 4.605004 3.801517 2.530305 3.069728 46 H 4.259093 7.374152 6.177934 2.643387 3.061766 47 H 4.434801 8.577586 6.767807 3.886096 2.512678 48 H 3.080433 7.833485 5.651654 3.741908 2.475294 36 37 38 39 40 36 H 0.000000 37 H 2.323718 0.000000 38 H 4.720464 2.458441 0.000000 39 H 6.296247 4.956135 4.301884 0.000000 40 H 4.751909 4.296130 4.955811 2.473471 0.000000 41 H 8.223530 8.816773 10.095115 7.327411 5.438843 42 H 11.093653 12.234889 13.906205 11.565362 9.492126 43 H 9.719757 11.143698 13.107791 11.519802 9.221959 44 H 6.009696 7.041208 8.981241 8.219741 6.045165 45 H 4.855154 5.488664 7.276571 6.568862 4.517215 46 H 5.802580 6.884523 8.462157 6.383288 4.045586 47 H 5.368551 6.978298 8.881551 7.558482 5.164685 48 H 6.701416 8.116720 9.928886 8.086841 5.701044 41 42 43 44 45 41 H 0.000000 42 H 4.287552 0.000000 43 H 4.950144 2.519086 0.000000 44 H 4.479561 5.992023 4.543361 0.000000 45 H 4.541915 7.183510 6.089809 1.773464 0.000000 46 H 3.502750 6.425665 6.081846 4.765346 4.399080 47 H 4.898339 6.897354 6.006112 4.916683 4.843687 48 H 3.549321 5.159587 4.574882 4.434604 4.751357 46 47 48 46 H 0.000000 47 H 1.776221 0.000000 48 H 1.774450 1.771703 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318110 0.0728453 0.0654104 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.0726884925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.0302871582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.001747 -0.000299 0.000595 Rot= 1.000000 0.000003 -0.000002 -0.000042 Ang= 0.00 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3658 3547. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2202 1152. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99432656 A.U. after 11 cycles NFock= 11 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 0.000529731 0.000285857 0.000085854 2 9 -0.000206507 -0.000003608 0.000155036 3 9 -0.000103608 0.000187250 0.000174258 4 8 0.000400066 0.000473300 -0.000256046 5 7 0.001056964 -0.000119924 0.000396273 6 7 -0.000532020 0.000080765 0.000095424 7 7 -0.001410170 -0.000140560 0.000369355 8 7 0.000689081 -0.000338853 0.000520557 9 7 -0.014728042 0.009584283 -0.013780702 10 6 -0.000393003 -0.000234197 -0.000801310 11 6 0.001462420 0.000319953 -0.000230439 12 6 -0.000064536 0.000861423 0.000215890 13 6 0.000041067 -0.002344642 0.000102189 14 6 0.000122693 -0.000109361 -0.000245770 15 6 -0.000168376 0.000374177 -0.000062204 16 6 -0.001659517 0.000373489 -0.000456838 17 6 -0.000227615 -0.000304294 0.000163932 18 6 0.000362484 0.000111217 -0.000102027 19 6 0.014036096 -0.009948948 0.013724193 20 6 0.000076243 0.000098341 0.000014630 21 6 -0.000286996 -0.000421142 -0.000234611 22 6 -0.000117266 0.000597475 0.000529971 23 6 0.000742870 0.000144671 -0.000097244 24 6 0.000212857 0.000092582 -0.000198364 25 6 0.000070932 0.000491676 0.000027009 26 6 0.000404759 0.000363933 0.000427817 27 6 0.000051268 -0.000075592 -0.000459499 28 6 0.000398640 -0.000493840 -0.000065873 29 6 -0.000294025 0.000107569 0.000227283 30 6 0.000076179 0.000114163 -0.000370802 31 6 -0.000218302 0.000381720 -0.000187908 32 1 -0.000063556 -0.000064974 0.000040054 33 1 -0.000066803 -0.000147017 0.000067054 34 1 -0.000018784 0.000227394 -0.000030455 35 1 0.000023391 0.000058088 0.000115212 36 1 -0.000072439 0.000004603 -0.000102823 37 1 0.000047011 -0.000059315 0.000184032 38 1 0.000023097 -0.000041013 -0.000045288 39 1 -0.000105499 -0.000157393 -0.000046716 40 1 0.000023346 -0.000311889 -0.000036861 41 1 -0.000001316 0.000034627 0.000134754 42 1 0.000032733 0.000017675 -0.000014364 43 1 -0.000043567 0.000003756 0.000020872 44 1 -0.000148377 -0.000357223 0.000038095 45 1 0.000021244 0.000355171 0.000085254 46 1 0.000037294 -0.000000892 0.000011567 47 1 0.000010339 -0.000054028 -0.000106239 48 1 -0.000022481 -0.000016452 0.000005818 ------------------------------------------------------------------- Cartesian Forces: Max 0.014728042 RMS 0.002642989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022323317 RMS 0.001401928 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00352799 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27902 -0.00038 0.00000 -0.00084 -0.00084 3.27818 R2 3.24704 0.00007 0.00000 0.00015 0.00015 3.24719 R3 2.56018 0.00025 0.00000 0.00055 0.00055 2.56074 R4 2.54080 -0.00022 0.00000 -0.00050 -0.00050 2.54030 R5 2.65452 -0.00014 0.00000 -0.00031 -0.00031 2.65422 R6 1.84021 -0.00013 0.00000 -0.00028 -0.00028 1.83993 R7 2.55719 -0.00084 0.00000 -0.00189 -0.00189 2.55531 R8 2.54047 0.00001 0.00000 0.00002 0.00002 2.54049 R9 2.73484 -0.00012 0.00000 -0.00027 -0.00027 2.73457 R10 2.49447 -0.00024 0.00000 -0.00054 -0.00054 2.49393 R11 2.56955 -0.00024 0.00000 -0.00054 -0.00054 2.56902 R12 2.49883 -0.00150 0.00000 -0.00335 -0.00335 2.49548 R13 2.45918 0.00097 0.00000 0.00217 0.00217 2.46135 R14 2.60793 -0.00005 0.00000 -0.00012 -0.00012 2.60781 R15 2.20953 -0.02232 0.00000 -0.05000 -0.05000 2.15953 R16 2.04241 -0.00004 0.00000 -0.00010 -0.00010 2.04232 R17 2.04198 -0.00006 0.00000 -0.00013 -0.00013 2.04185 R18 2.93149 0.00061 0.00000 0.00137 0.00137 2.93286 R19 2.06104 -0.00011 0.00000 -0.00024 -0.00024 2.06080 R20 2.06053 -0.00003 0.00000 -0.00007 -0.00007 2.06046 R21 2.95646 0.00004 0.00000 0.00010 0.00010 2.95656 R22 2.88262 0.00017 0.00000 0.00038 0.00038 2.88299 R23 2.90314 -0.00014 0.00000 -0.00032 -0.00032 2.90281 R24 2.84658 0.00012 0.00000 0.00026 0.00026 2.84684 R25 2.06414 -0.00001 0.00000 -0.00002 -0.00002 2.06412 R26 2.06327 0.00003 0.00000 0.00008 0.00008 2.06334 R27 2.06437 0.00000 0.00000 0.00001 0.00001 2.06438 R28 2.06412 -0.00001 0.00000 -0.00002 -0.00002 2.06409 R29 2.58076 0.00025 0.00000 0.00055 0.00055 2.58131 R30 2.04056 -0.00005 0.00000 -0.00011 -0.00011 2.04045 R31 2.78692 0.00000 0.00000 -0.00001 -0.00001 2.78691 R32 2.71295 -0.00036 0.00000 -0.00081 -0.00081 2.71214 R33 2.64579 0.00015 0.00000 0.00034 0.00034 2.64614 R34 2.64507 0.00011 0.00000 0.00024 0.00024 2.64532 R35 2.61814 -0.00003 0.00000 -0.00006 -0.00006 2.61808 R36 2.04922 0.00001 0.00000 0.00002 0.00002 2.04924 R37 2.64421 0.00029 0.00000 0.00065 0.00065 2.64486 R38 2.04840 -0.00005 0.00000 -0.00011 -0.00011 2.04829 R39 2.64369 0.00018 0.00000 0.00041 0.00041 2.64410 R40 2.61922 0.00001 0.00000 0.00003 0.00003 2.61925 R41 2.04849 -0.00002 0.00000 -0.00004 -0.00004 2.04845 R42 2.04745 0.00002 0.00000 0.00005 0.00005 2.04750 R43 2.63314 0.00017 0.00000 0.00039 0.00039 2.63352 R44 2.63458 0.00058 0.00000 0.00130 0.00130 2.63588 R45 2.61849 -0.00018 0.00000 -0.00039 -0.00039 2.61810 R46 2.04387 0.00003 0.00000 0.00007 0.00007 2.04395 R47 2.61669 0.00030 0.00000 0.00068 0.00068 2.61737 R48 2.62781 -0.00004 0.00000 -0.00010 -0.00010 2.62771 R49 2.04676 0.00002 0.00000 0.00005 0.00005 2.04681 R50 2.61532 0.00019 0.00000 0.00042 0.00042 2.61574 R51 2.04730 0.00003 0.00000 0.00006 0.00006 2.04735 A1 1.56204 0.00022 0.00000 0.00049 0.00049 1.56254 A2 1.86344 -0.00021 0.00000 -0.00048 -0.00048 1.86297 A3 1.91212 0.00036 0.00000 0.00080 0.00080 1.91292 A4 2.11231 -0.00014 0.00000 -0.00031 -0.00031 2.11200 A5 2.25660 -0.00022 0.00000 -0.00049 -0.00049 2.25612 A6 1.78874 -0.00057 0.00000 -0.00127 -0.00127 1.78747 A7 1.78530 -0.00004 0.00000 -0.00010 -0.00010 1.78520 A8 1.95834 0.00000 0.00000 0.00000 0.00000 1.95834 A9 2.00922 0.00029 0.00000 0.00065 0.00065 2.00987 A10 2.12337 -0.00024 0.00000 -0.00053 -0.00053 2.12284 A11 2.15058 -0.00005 0.00000 -0.00012 -0.00012 2.15046 A12 1.92937 -0.00004 0.00000 -0.00008 -0.00008 1.92930 A13 2.14591 -0.00015 0.00000 -0.00033 -0.00033 2.14558 A14 2.20789 0.00018 0.00000 0.00041 0.00041 2.20830 A15 1.95577 -0.00036 0.00000 -0.00081 -0.00081 1.95496 A16 1.89859 0.00040 0.00000 0.00089 0.00089 1.89948 A17 1.86076 -0.00012 0.00000 -0.00026 -0.00026 1.86050 A18 1.93338 -0.00024 0.00000 -0.00054 -0.00054 1.93284 A19 1.91418 0.00047 0.00000 0.00106 0.00106 1.91524 A20 1.89901 -0.00014 0.00000 -0.00032 -0.00032 1.89869 A21 1.91375 -0.00001 0.00000 -0.00001 -0.00001 1.91374 A22 1.92358 0.00055 0.00000 0.00124 0.00124 1.92482 A23 1.86929 -0.00016 0.00000 -0.00036 -0.00036 1.86893 A24 1.91679 -0.00024 0.00000 -0.00055 -0.00055 1.91624 A25 1.91475 -0.00035 0.00000 -0.00078 -0.00078 1.91397 A26 1.92515 0.00020 0.00000 0.00046 0.00046 1.92561 A27 1.94349 0.00000 0.00000 -0.00001 -0.00001 1.94348 A28 1.92924 -0.00022 0.00000 -0.00049 -0.00049 1.92875 A29 1.88656 0.00000 0.00000 0.00000 0.00000 1.88657 A30 1.90995 0.00040 0.00000 0.00090 0.00090 1.91086 A31 1.90238 -0.00008 0.00000 -0.00017 -0.00017 1.90221 A32 1.89117 -0.00011 0.00000 -0.00026 -0.00026 1.89091 A33 1.92233 -0.00005 0.00000 -0.00012 -0.00012 1.92221 A34 1.92422 0.00017 0.00000 0.00039 0.00039 1.92461 A35 1.92914 -0.00001 0.00000 -0.00002 -0.00002 1.92913 A36 1.89924 -0.00004 0.00000 -0.00008 -0.00008 1.89916 A37 1.89663 0.00001 0.00000 0.00002 0.00002 1.89664 A38 1.89158 -0.00009 0.00000 -0.00019 -0.00019 1.89139 A39 1.98499 -0.00018 0.00000 -0.00040 -0.00040 1.98459 A40 2.14159 0.00046 0.00000 0.00104 0.00104 2.14262 A41 2.15633 -0.00028 0.00000 -0.00063 -0.00063 2.15570 A42 1.92681 0.00000 0.00000 0.00001 0.00001 1.92682 A43 2.11051 -0.00011 0.00000 -0.00024 -0.00024 2.11027 A44 2.24560 0.00011 0.00000 0.00024 0.00024 2.24584 A45 1.99251 -0.00005 0.00000 -0.00011 -0.00011 1.99241 A46 2.08148 0.00012 0.00000 0.00028 0.00028 2.08176 A47 2.20912 -0.00008 0.00000 -0.00017 -0.00017 2.20895 A48 2.11387 -0.00011 0.00000 -0.00024 -0.00024 2.11362 A49 2.09059 0.00005 0.00000 0.00011 0.00011 2.09070 A50 2.07872 0.00006 0.00000 0.00014 0.00014 2.07886 A51 2.10660 0.00003 0.00000 0.00007 0.00007 2.10667 A52 2.09885 0.00019 0.00000 0.00042 0.00042 2.09927 A53 2.07764 -0.00022 0.00000 -0.00049 -0.00049 2.07715 A54 2.08857 -0.00012 0.00000 -0.00027 -0.00027 2.08830 A55 2.09924 0.00009 0.00000 0.00021 0.00021 2.09945 A56 2.09527 0.00003 0.00000 0.00007 0.00007 2.09534 A57 2.09310 -0.00029 0.00000 -0.00064 -0.00064 2.09246 A58 2.09270 0.00018 0.00000 0.00040 0.00040 2.09310 A59 2.09737 0.00011 0.00000 0.00024 0.00024 2.09761 A60 2.08873 -0.00008 0.00000 -0.00018 -0.00018 2.08855 A61 2.09461 0.00007 0.00000 0.00016 0.00016 2.09477 A62 2.09985 0.00001 0.00000 0.00002 0.00002 2.09987 A63 2.10628 0.00000 0.00000 0.00001 0.00001 2.10629 A64 2.08402 0.00015 0.00000 0.00034 0.00034 2.08436 A65 2.09288 -0.00016 0.00000 -0.00035 -0.00035 2.09253 A66 2.10009 -0.00010 0.00000 -0.00022 -0.00022 2.09987 A67 2.13855 0.00009 0.00000 0.00021 0.00021 2.13876 A68 2.04418 0.00001 0.00000 0.00001 0.00001 2.04419 A69 2.09248 0.00006 0.00000 0.00013 0.00013 2.09262 A70 2.08999 -0.00015 0.00000 -0.00033 -0.00033 2.08967 A71 2.10071 0.00009 0.00000 0.00019 0.00019 2.10090 A72 2.06886 0.00004 0.00000 0.00009 0.00009 2.06895 A73 2.07572 0.00005 0.00000 0.00011 0.00011 2.07583 A74 2.13860 -0.00009 0.00000 -0.00019 -0.00019 2.13841 A75 2.06144 0.00023 0.00000 0.00051 0.00051 2.06195 A76 2.10252 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0.00009 0.00000 0.00019 0.00019 0.01354 D29 -3.13997 0.00010 0.00000 0.00023 0.00023 -3.13974 D30 0.94904 -0.00033 0.00000 -0.00074 -0.00074 0.94830 D31 3.06517 0.00020 0.00000 0.00044 0.00044 3.06561 D32 -1.09929 0.00007 0.00000 0.00016 0.00016 -1.09914 D33 3.07284 -0.00024 0.00000 -0.00054 -0.00054 3.07230 D34 -1.09421 0.00028 0.00000 0.00063 0.00063 -1.09357 D35 1.02451 0.00016 0.00000 0.00035 0.00035 1.02487 D36 -1.11389 -0.00027 0.00000 -0.00060 -0.00060 -1.11448 D37 1.00225 0.00026 0.00000 0.00058 0.00058 1.00283 D38 3.12097 0.00014 0.00000 0.00030 0.00030 3.12127 D39 -1.03613 -0.00020 0.00000 -0.00044 -0.00044 -1.03657 D40 1.09082 0.00016 0.00000 0.00037 0.00037 1.09119 D41 -3.12528 -0.00010 0.00000 -0.00022 -0.00022 -3.12550 D42 3.13683 -0.00038 0.00000 -0.00086 -0.00086 3.13597 D43 -1.01940 -0.00002 0.00000 -0.00005 -0.00005 -1.01946 D44 1.04769 -0.00029 0.00000 -0.00065 -0.00065 1.04704 D45 1.02436 0.00007 0.00000 0.00016 0.00017 1.02453 D46 -3.13187 0.00043 0.00000 0.00097 0.00097 -3.13090 D47 -1.06478 0.00017 0.00000 0.00038 0.00038 -1.06440 D48 -0.02897 0.00032 0.00000 0.00071 0.00071 -0.02826 D49 -3.14069 0.00033 0.00000 0.00075 0.00075 -3.13994 D50 2.04697 0.00003 0.00000 0.00006 0.00006 2.04703 D51 -1.06476 0.00004 0.00000 0.00010 0.00010 -1.06466 D52 -2.12253 -0.00037 0.00000 -0.00083 -0.00083 -2.12336 D53 1.04893 -0.00035 0.00000 -0.00079 -0.00079 1.04814 D54 1.00518 0.00000 0.00000 0.00000 0.00000 1.00517 D55 3.10133 0.00003 0.00000 0.00006 0.00006 3.10139 D56 -1.09088 0.00003 0.00000 0.00006 0.00006 -1.09081 D57 -1.13292 0.00000 0.00000 0.00000 0.00000 -1.13292 D58 0.96324 0.00003 0.00000 0.00006 0.00006 0.96330 D59 3.05422 0.00003 0.00000 0.00006 0.00006 3.05428 D60 3.08491 -0.00005 0.00000 -0.00012 -0.00012 3.08480 D61 -1.10212 -0.00002 0.00000 -0.00005 -0.00005 -1.10217 D62 0.98886 -0.00002 0.00000 -0.00005 -0.00005 0.98881 D63 2.38576 -0.00025 0.00000 -0.00057 -0.00057 2.38520 D64 -0.78325 -0.00004 0.00000 -0.00010 -0.00010 -0.78335 D65 -1.75085 -0.00013 0.00000 -0.00029 -0.00029 -1.75114 D66 1.36332 0.00008 0.00000 0.00018 0.00018 1.36350 D67 0.32148 -0.00006 0.00000 -0.00013 -0.00013 0.32135 D68 -2.84753 0.00015 0.00000 0.00034 0.00034 -2.84719 D69 -0.01088 -0.00017 0.00000 -0.00038 -0.00038 -0.01126 D70 -3.13974 -0.00019 0.00000 -0.00043 -0.00043 -3.14017 D71 3.10602 -0.00002 0.00000 -0.00005 -0.00005 3.10598 D72 -0.02284 -0.00004 0.00000 -0.00009 -0.00009 -0.02293 D73 2.85164 -0.00008 0.00000 -0.00018 -0.00018 2.85147 D74 -0.28763 -0.00011 0.00000 -0.00025 -0.00025 -0.28788 D75 -0.30326 -0.00006 0.00000 -0.00013 -0.00013 -0.30339 D76 2.84065 -0.00009 0.00000 -0.00020 -0.00020 2.84045 D77 3.12841 0.00008 0.00000 0.00017 0.00017 3.12858 D78 -0.02842 -0.00002 0.00000 -0.00005 -0.00005 -0.02847 D79 -0.01549 0.00011 0.00000 0.00024 0.00024 -0.01525 D80 3.11087 0.00001 0.00000 0.00001 0.00001 3.11088 D81 -3.13787 0.00009 0.00000 0.00020 0.00020 -3.13767 D82 0.00602 -0.00015 0.00000 -0.00035 -0.00035 0.00567 D83 0.00599 0.00006 0.00000 0.00013 0.00013 0.00613 D84 -3.13330 -0.00018 0.00000 -0.00041 -0.00041 -3.13371 D85 0.01426 -0.00021 0.00000 -0.00048 -0.00048 0.01378 D86 3.14057 -0.00002 0.00000 -0.00004 -0.00004 3.14053 D87 -3.11228 -0.00012 0.00000 -0.00026 -0.00026 -3.11254 D88 0.01402 0.00008 0.00000 0.00018 0.00018 0.01420 D89 3.13165 0.00025 0.00000 0.00056 0.00056 3.13221 D90 -0.00350 0.00015 0.00000 0.00034 0.00034 -0.00316 D91 0.00531 0.00005 0.00000 0.00012 0.00012 0.00543 D92 -3.12984 -0.00004 0.00000 -0.00010 -0.00010 -3.12994 D93 -3.14100 -0.00008 0.00000 -0.00019 -0.00019 -3.14119 D94 -0.00041 0.00002 0.00000 0.00004 0.00004 -0.00037 D95 -0.00585 0.00001 0.00000 0.00002 0.00002 -0.00582 D96 3.13475 0.00012 0.00000 0.00026 0.00026 3.13500 D97 0.00454 -0.00012 0.00000 -0.00026 -0.00026 0.00428 D98 -3.13936 0.00013 0.00000 0.00029 0.00029 -3.13907 D99 -3.13605 -0.00022 0.00000 -0.00050 -0.00050 -3.13655 D100 0.00323 0.00002 0.00000 0.00005 0.00005 0.00329 D101 -3.11386 0.00005 0.00000 0.00010 0.00010 -3.11376 D102 0.02617 -0.00004 0.00000 -0.00010 -0.00010 0.02607 D103 -0.00057 0.00003 0.00000 0.00007 0.00007 -0.00049 D104 3.13947 -0.00006 0.00000 -0.00013 -0.00013 3.13933 D105 -0.01922 -0.00005 0.00000 -0.00012 -0.00012 -0.01934 D106 3.11198 -0.00003 0.00000 -0.00006 -0.00006 3.11192 D107 -3.13184 -0.00004 0.00000 -0.00008 -0.00008 -3.13193 D108 -0.00064 -0.00001 0.00000 -0.00002 -0.00002 -0.00066 D109 -3.13891 -0.00014 0.00000 -0.00030 -0.00030 -3.13922 D110 0.00123 -0.00002 0.00000 -0.00005 -0.00005 0.00118 D111 0.00425 -0.00004 0.00000 -0.00010 -0.00010 0.00415 D112 -3.13880 0.00007 0.00000 0.00016 0.00016 -3.13864 D113 3.13949 0.00010 0.00000 0.00023 0.00023 3.13971 D114 -0.00206 0.00008 0.00000 0.00018 0.00018 -0.00188 D115 -0.00065 -0.00001 0.00000 -0.00002 -0.00002 -0.00067 D116 3.14099 -0.00003 0.00000 -0.00007 -0.00007 3.14092 D117 -0.00055 0.00003 0.00000 0.00007 0.00007 -0.00047 D118 3.14059 0.00001 0.00000 0.00002 0.00002 3.14061 D119 3.14099 0.00006 0.00000 0.00012 0.00012 3.14112 D120 -0.00106 0.00003 0.00000 0.00007 0.00007 -0.00098 D121 3.13260 0.00000 0.00000 0.00000 0.00000 3.13260 D122 0.00121 -0.00002 0.00000 -0.00005 -0.00005 0.00116 D123 -0.00855 0.00002 0.00000 0.00005 0.00005 -0.00849 D124 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 Item Value Threshold Converged? Maximum Force 0.022323 0.000002 NO RMS Force 0.001402 0.000001 NO Maximum Displacement 0.030039 0.000006 NO RMS Displacement 0.003528 0.000004 NO Predicted change in Energy=-8.219318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994496 7.915973 6.670868 2 9 0 -2.005973 10.825866 2.840570 3 9 0 2.384545 9.446410 -0.021417 4 8 0 1.073715 8.401514 4.465110 5 7 0 1.127860 11.172446 5.087010 6 7 0 2.158007 10.903292 5.920572 7 7 0 2.722129 12.538815 4.463850 8 7 0 -0.505563 7.371689 6.492650 9 7 0 3.767495 4.280489 11.977602 10 6 0 3.084118 11.748784 5.509296 11 6 0 1.484535 12.143106 4.227982 12 6 0 -0.097616 10.405026 5.144378 13 6 0 -0.062364 9.180678 4.191256 14 6 0 -1.361600 8.328623 4.375064 15 6 0 -1.367641 7.109283 3.440837 16 6 0 -1.493018 7.867969 5.803359 17 6 0 -2.211546 7.225616 8.035816 18 6 0 -0.889854 7.008882 7.767435 19 6 0 2.995028 4.745108 11.275209 20 6 0 0.109459 6.430105 8.684678 21 6 0 -0.125377 6.366981 10.063677 22 6 0 0.812625 5.807575 10.916105 23 6 0 2.014824 5.315158 10.395408 24 6 0 2.266615 5.383933 9.020771 25 6 0 1.316406 5.935970 8.176088 26 6 0 0.058807 9.657623 2.747185 27 6 0 1.178134 9.322917 1.987449 28 6 0 1.294866 9.788184 0.687704 29 6 0 0.332818 10.588429 0.094036 30 6 0 -0.788664 10.930022 0.841800 31 6 0 -0.904343 10.463211 2.139755 32 1 0 4.054469 11.800677 5.982307 33 1 0 0.821237 12.525810 3.465711 34 1 0 0.913280 7.962198 5.319074 35 1 0 -2.219154 8.962248 4.137990 36 1 0 -2.762495 7.002400 8.937210 37 1 0 -1.041413 6.769949 10.481339 38 1 0 0.624341 5.763069 11.982606 39 1 0 3.201198 5.007318 8.621080 40 1 0 1.506548 5.988952 7.110727 41 1 0 1.952197 8.701894 2.417608 42 1 0 0.458709 10.933983 -0.924742 43 1 0 -1.572742 11.553875 0.429715 44 1 0 -0.934861 11.060023 4.900970 45 1 0 -0.204984 10.066208 6.175169 46 1 0 -0.485630 6.491944 3.622881 47 1 0 -2.261753 6.505503 3.612317 48 1 0 -1.362241 7.427279 2.395895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910788 0.000000 3 F 8.721410 5.419458 0.000000 4 O 4.653112 4.242770 4.789469 0.000000 5 N 5.486989 3.871372 5.536649 2.840380 0.000000 6 N 6.002941 5.179878 6.122177 3.090785 1.352209 7 N 7.676027 5.284333 5.458439 4.453598 2.190202 8 N 2.553976 5.245976 7.422281 2.768677 4.369171 9 N 9.332882 12.635674 13.136809 8.982028 10.096881 10 C 7.279370 5.820902 6.031511 4.041814 2.082651 11 C 6.625561 3.980412 5.112688 3.771540 1.344368 12 C 4.113085 3.021004 5.810810 2.418157 1.447072 13 C 4.042938 2.882467 4.878995 1.404552 2.487197 14 C 2.847339 3.001019 5.883205 2.438069 3.845986 15 C 3.705470 3.818479 5.615003 2.946051 5.044473 16 C 1.734737 4.217867 7.173213 2.943415 4.278052 17 C 1.718339 6.324132 9.538081 4.992556 5.951854 18 C 2.540628 6.331594 8.793716 4.086609 5.347066 19 C 8.193213 11.538144 12.251069 7.964810 9.115415 20 C 3.987201 7.612580 9.490533 4.756153 6.039053 21 C 4.705568 8.694341 10.839359 6.076273 7.030669 22 C 6.079601 9.916754 11.633634 6.957874 7.928402 23 C 6.762376 10.178914 11.212234 6.751275 7.954472 24 C 6.293851 9.277097 9.913566 5.593107 7.090707 25 C 4.976944 7.963482 8.981269 4.461968 6.082650 26 C 5.267949 2.374201 3.621992 2.357778 2.985355 27 C 6.428432 3.622874 2.346534 2.645504 3.609788 28 C 7.596187 4.075188 1.344270 4.029958 4.614972 29 C 7.840137 3.615214 2.350982 4.943462 5.089495 30 C 6.923021 2.342599 3.607701 4.794808 4.664080 31 C 5.602512 1.355083 4.064645 3.683827 3.649545 32 H 8.077930 6.895631 6.661526 4.768763 3.124303 33 H 6.788479 3.357637 4.907820 4.251160 2.134062 34 H 4.135238 4.781801 5.734837 0.973649 3.225770 35 H 2.848038 2.280749 6.223272 3.356250 4.121664 36 H 2.454536 7.236038 10.617071 6.055881 6.881002 37 H 4.432561 8.704148 11.366993 6.582612 7.292908 38 H 6.778314 10.776237 12.679191 7.979728 8.778618 39 H 7.116897 9.715165 9.750139 5.772247 7.402512 40 H 4.915921 7.346277 7.974482 3.606534 5.577405 41 H 6.570971 4.511903 2.586518 2.248160 3.729460 42 H 8.872784 4.501547 2.595710 5.986831 6.053577 43 H 7.362588 2.555368 4.506112 5.764158 5.397141 44 H 4.154478 2.333958 6.152406 3.360360 2.074143 45 H 3.556769 3.865255 6.744442 2.707504 2.045563 46 H 4.196724 4.659006 5.499789 2.605257 5.162763 47 H 3.446893 4.396198 6.590982 3.930325 5.953533 48 H 4.602007 3.487481 4.894761 3.341356 5.241085 6 7 8 9 10 6 N 0.000000 7 N 2.261682 0.000000 8 N 4.460280 6.421309 0.000000 9 N 9.118092 11.213796 7.609155 0.000000 10 C 1.319729 1.359464 5.745586 9.903606 0.000000 11 C 2.203534 1.320552 5.644079 11.273387 2.087084 12 C 2.436920 3.600991 3.344457 9.957007 3.473080 13 C 3.299694 4.370903 2.960622 9.965283 4.269982 14 C 4.626570 5.866041 2.476427 10.024649 5.722621 15 C 5.742280 6.874052 3.182074 10.356064 6.754380 16 C 4.749411 6.432616 1.302491 8.869289 6.008108 17 C 6.090366 8.082708 2.305012 7.743409 7.408536 18 C 5.278900 7.385137 1.379995 6.845476 6.584703 19 C 8.203413 10.354272 6.482741 1.142774 9.072220 20 C 5.643248 7.871326 2.463700 5.370794 6.871681 21 C 6.554180 8.806695 3.729104 4.813628 7.746421 22 C 7.261662 9.517741 4.873502 3.491422 8.348127 23 C 7.160440 9.373627 5.080668 2.577932 8.149173 24 C 6.331379 8.495020 4.245885 3.494722 7.315059 25 C 5.519958 7.704176 2.866151 4.816634 6.635163 26 C 4.003588 4.282696 4.424084 11.307898 4.599426 27 C 4.350539 4.342635 5.190275 11.486254 4.681988 28 C 5.419537 4.884908 6.540519 12.802750 5.503919 29 C 6.113834 5.348652 7.210586 13.885469 6.183940 30 C 5.871755 5.294632 6.683860 13.747035 6.119995 31 C 4.885307 4.781301 5.353898 12.523392 5.377204 32 H 2.098971 2.150742 6.377325 9.621806 1.080747 33 H 3.232005 2.147053 6.122722 12.211390 3.146528 34 H 3.249797 4.994873 1.933674 8.126347 4.368862 35 H 5.109284 6.108542 3.318237 10.918716 6.145726 36 H 6.966233 8.985763 3.347535 7.700231 8.274155 37 H 6.936960 9.146269 4.069259 5.617991 8.156593 38 H 8.094584 10.336495 5.831291 3.475268 9.153307 39 H 6.568372 8.616004 4.884725 3.480692 7.425919 40 H 5.098196 7.168284 2.518446 5.631803 6.182958 41 H 4.142375 4.416092 4.941254 10.688200 4.485903 42 H 7.053146 6.060980 8.284773 14.889175 6.996679 43 H 6.670176 5.974133 7.442360 14.655168 6.893945 44 H 3.260365 3.968812 4.039994 10.869818 4.122698 45 H 2.519773 4.196474 2.729757 9.106226 3.754017 46 H 5.632778 6.896491 3.001653 9.632288 6.628426 47 H 6.648524 7.871787 3.482929 10.548958 7.724562 48 H 6.074385 6.861946 4.185736 11.314839 6.938211 11 12 13 14 15 11 C 0.000000 12 C 2.522678 0.000000 13 C 3.342189 1.552003 0.000000 14 C 4.761554 2.549696 1.564544 0.000000 15 C 5.838997 3.921344 2.560772 1.536102 0.000000 16 C 5.442833 2.969522 2.523658 1.506485 2.484519 17 C 7.234800 4.789339 4.818910 3.916649 4.673280 18 C 6.672758 4.363698 4.265031 3.670482 4.354057 19 C 10.328377 8.898664 8.899681 8.912564 9.273597 20 C 7.375050 5.326970 5.271244 4.933676 5.490080 21 C 8.367244 6.364439 6.512003 6.143012 6.779103 22 C 9.236958 7.434913 7.574102 7.339492 7.894785 23 C 9.216248 7.611996 7.599241 7.531650 7.938893 24 C 8.322794 6.769593 6.569903 6.589214 6.878976 25 C 7.358284 5.582400 5.320528 5.229177 5.568067 26 C 3.225382 2.515873 1.525615 2.536492 3.001657 27 C 3.614877 3.572772 2.532949 3.624856 3.673347 28 C 4.256195 4.709718 3.806050 4.773234 4.673885 29 C 4.564316 5.071968 4.350304 5.128838 5.118310 30 C 4.255025 4.389231 3.847931 4.424872 4.657065 31 C 3.590192 3.111583 2.561733 3.124445 3.627160 32 H 3.130411 4.459796 5.198132 6.631154 7.607071 33 H 1.080502 2.856561 3.535120 4.817476 5.842138 34 H 4.358532 2.649498 1.925759 2.490081 3.075360 35 H 4.882957 2.755966 2.168477 1.092284 2.155128 36 H 8.163391 5.750219 5.878748 4.953236 5.671610 37 H 8.622975 6.525925 6.807004 6.310196 7.056220 38 H 10.078640 8.296406 8.535616 8.270472 8.873674 39 H 8.553696 7.218371 6.905875 7.062496 7.219935 40 H 6.795904 5.093288 4.601294 4.602628 4.794184 41 H 3.916389 3.812830 2.726448 3.866810 3.821613 42 H 5.391184 6.117476 5.433142 6.179755 6.084584 43 H 4.911310 5.071873 4.697073 5.100256 5.372459 44 H 2.734860 1.090526 2.190179 2.814112 4.234104 45 H 3.310517 1.090347 2.177250 2.756327 4.191867 46 H 6.015258 4.216363 2.780556 2.169446 1.091875 47 H 6.796785 4.715610 3.511274 2.171595 1.092425 48 H 5.805144 4.245045 2.826200 2.174749 1.092270 16 17 18 19 20 16 C 0.000000 17 C 2.431618 0.000000 18 C 2.226978 1.365969 0.000000 19 C 7.735371 6.614756 5.702759 0.000000 20 C 3.596858 2.537897 1.474769 4.228070 0.000000 21 C 4.719504 3.033410 2.503835 3.719571 1.400275 22 C 5.975063 4.410500 3.775671 2.453706 2.421002 23 C 6.317334 5.203819 4.267564 1.435202 2.792870 24 C 5.536878 4.941241 3.764918 2.453808 2.420900 25 C 4.153953 3.758897 2.487111 3.720279 1.399841 26 C 3.866681 6.248103 5.754885 10.270414 6.758200 27 C 4.879866 7.243711 6.560455 10.512846 7.373147 28 C 6.134285 8.535598 7.913287 11.849829 8.754055 29 C 6.582625 8.991895 8.555065 12.893812 9.546763 30 C 5.872763 8.215905 7.959271 12.705334 9.086617 31 C 4.528113 6.852323 6.603285 11.461165 7.754338 32 H 6.802413 8.025648 7.112968 8.883596 7.190895 33 H 5.702268 7.627299 7.202024 11.236234 8.056170 34 H 2.456355 4.205684 3.186624 7.082294 3.784274 35 H 2.120890 4.267201 4.330768 9.793460 5.701453 36 H 3.490244 1.079759 2.207986 6.611405 2.939288 37 H 4.826292 2.749077 2.728615 4.585092 2.160554 38 H 6.862718 5.075278 4.648925 2.675221 3.403875 39 H 6.177260 5.878875 4.633754 2.675007 3.404000 40 H 3.773236 4.026084 2.685938 4.594087 2.150301 41 H 4.901861 7.147057 6.290007 9.757087 6.916132 42 H 7.647027 10.058522 9.632184 13.913084 10.618279 43 H 6.516771 8.774661 8.658257 13.595902 9.860387 44 H 3.363786 5.114672 4.962901 9.795565 6.069859 45 H 2.574787 3.944269 3.514484 8.035209 4.429193 46 H 2.768169 4.794900 4.196183 8.586300 5.097033 47 H 2.692198 4.482012 4.404600 9.457941 5.599748 48 H 3.438331 5.707074 5.408479 10.248027 6.535216 21 22 23 24 25 21 C 0.000000 22 C 1.385430 0.000000 23 C 2.407662 1.399601 0.000000 24 C 2.788488 2.426078 1.399198 0.000000 25 C 2.414021 2.788902 2.408023 1.386049 0.000000 26 C 8.024544 9.062139 9.009902 7.905487 6.701138 27 C 8.698399 9.602714 9.351789 8.134371 7.056187 28 C 10.081200 10.986264 10.712881 9.475322 8.421159 29 C 10.836249 11.840775 11.694220 10.512514 9.377227 30 C 10.310398 11.414692 11.430559 10.343568 9.119411 31 C 8.954017 10.082025 10.157745 9.121536 7.865427 32 H 7.978330 8.412442 8.105403 7.321427 6.834066 33 H 9.075263 10.032104 10.071685 9.162653 8.115345 34 H 5.112219 5.998273 5.830042 4.709727 3.525711 35 H 6.799491 8.067620 8.389465 7.534455 6.161557 36 H 2.937189 4.257360 5.272183 5.283784 4.284158 37 H 1.084412 2.133692 3.385911 3.872642 3.401326 38 H 2.146876 1.083908 2.157143 3.407826 3.872780 39 H 3.872450 3.407761 2.156499 1.083991 2.147755 40 H 3.394996 3.872380 3.391382 2.142899 1.083492 41 H 8.260175 9.049870 8.667133 7.396586 6.419864 42 H 11.914026 12.907787 12.733361 11.531904 10.418296 43 H 11.036845 12.193207 12.292569 11.252337 9.995715 44 H 7.023777 8.174580 8.478972 7.709747 6.484637 45 H 5.367598 6.453522 6.731302 6.010819 4.834994 46 H 6.452074 7.439418 7.314658 6.159526 4.928300 47 H 6.797303 7.955138 8.106563 7.142507 5.827143 48 H 7.838937 8.941334 8.936321 7.825141 6.542918 26 27 28 29 30 26 C 0.000000 27 C 1.393600 0.000000 28 C 2.405483 1.385438 0.000000 29 C 2.825010 2.429216 1.385052 0.000000 30 C 2.442887 2.786323 2.380890 1.390525 0.000000 31 C 1.394848 2.379113 2.720411 2.393996 1.384190 32 H 5.569921 5.511034 6.300664 7.070500 7.116095 33 H 3.053535 3.545583 3.928898 3.919207 3.467453 34 H 3.196749 3.608522 4.992937 5.876653 5.634765 35 H 2.758077 4.036889 4.993494 5.050801 4.096743 36 H 7.302490 8.319407 9.606098 10.032063 9.211834 37 H 8.328643 9.142768 10.511101 11.151922 10.501943 38 H 10.038943 10.624611 12.009412 12.833829 12.361696 39 H 8.124199 8.168368 9.456704 10.587109 10.560048 40 H 5.881803 6.121368 7.465534 8.471527 8.305517 41 H 2.146384 1.081609 2.145852 3.402997 3.867822 42 H 3.907949 3.404991 2.147555 1.083127 2.162551 43 H 3.410042 3.869241 3.377483 2.162389 1.083413 44 H 2.755520 3.996360 4.933646 4.993598 4.063882 45 H 3.462312 4.472415 5.695536 6.127163 5.434307 46 H 3.329381 3.668399 4.759268 5.468436 5.246215 47 H 4.008655 4.734009 5.654989 5.981671 5.424216 48 H 2.667811 3.195899 3.943603 4.262001 3.874714 31 32 33 34 35 31 C 0.000000 32 H 6.414346 0.000000 33 H 2.998349 4.160873 0.000000 34 H 4.434736 5.004085 4.926457 0.000000 35 H 2.823926 7.128572 4.732326 3.493881 0.000000 36 H 7.850817 8.844542 8.560870 5.246279 5.212364 37 H 9.123650 8.456804 9.263824 5.647235 6.814054 38 H 11.014078 9.177258 10.877083 7.022984 8.936342 39 H 9.414340 7.337637 9.421771 4.986895 8.069683 40 H 7.109286 6.445260 7.515737 2.730510 5.617696 41 H 3.367382 5.170018 4.123096 3.169385 4.519697 42 H 3.386840 7.835048 4.684167 6.929890 6.057222 43 H 2.135542 7.909342 3.986610 6.556392 4.570085 44 H 2.825141 5.158611 2.700441 3.631385 2.575307 45 H 4.114764 4.603099 3.800518 2.531851 3.070132 46 H 4.259805 7.373062 6.175770 2.644933 3.061510 47 H 4.435589 8.576152 6.765384 3.887907 2.512716 48 H 3.080935 7.831328 5.648637 3.742874 2.474939 36 37 38 39 40 36 H 0.000000 37 H 2.323896 0.000000 38 H 4.720279 2.458119 0.000000 39 H 6.296501 4.956530 4.302465 0.000000 40 H 4.752667 4.296870 4.956260 2.473178 0.000000 41 H 8.223248 8.815774 10.094012 7.327548 5.439119 42 H 11.094665 12.234714 13.905589 11.565869 9.493158 43 H 9.721569 11.144658 13.108390 11.521561 9.224224 44 H 6.007977 7.039645 8.979888 8.220793 6.046425 45 H 4.853519 5.487079 7.275376 6.570914 4.519803 46 H 5.804031 6.886555 8.464532 6.385829 4.048067 47 H 5.371418 6.981592 8.884958 7.561488 5.167764 48 H 6.702987 8.118462 9.930817 8.089135 5.703365 41 42 43 44 45 41 H 0.000000 42 H 4.287660 0.000000 43 H 4.950829 2.519050 0.000000 44 H 4.479170 5.991398 4.543446 0.000000 45 H 4.542472 7.183472 6.090497 1.773125 0.000000 46 H 3.504220 6.426847 6.082866 4.764731 4.400943 47 H 4.899881 6.899076 6.007474 4.915783 4.845320 48 H 3.551142 5.161343 4.575911 4.433383 4.752483 46 47 48 46 H 0.000000 47 H 1.776206 0.000000 48 H 1.774483 1.771575 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320523 0.0729017 0.0654625 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.0759151942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.0334936251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.001558 0.000254 -0.000118 Rot= 1.000000 0.000000 0.000037 -0.000031 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3039 2939. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2256 853. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99386443 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000486186 0.000257489 0.000099389 2 9 0.000018750 -0.000072338 -0.000001843 3 9 0.000027017 0.000146072 0.000053212 4 8 0.000281860 0.000416860 -0.000290506 5 7 -0.000166304 -0.000325563 0.000085528 6 7 -0.000186716 0.000162816 0.000133193 7 7 0.000127645 0.000361222 0.000494703 8 7 -0.000082095 0.000072077 -0.000058308 9 7 0.029655055 -0.017201622 0.026624120 10 6 0.000618009 -0.000140509 -0.000221829 11 6 -0.000123169 -0.000026827 -0.000572908 12 6 -0.000019242 0.000579176 0.000003108 13 6 -0.000056815 -0.001856794 0.000169071 14 6 0.000181294 -0.000094827 -0.000135601 15 6 -0.000131483 0.000261303 -0.000035324 16 6 -0.000695807 -0.000153178 0.000131532 17 6 -0.000017751 -0.000275608 0.000041175 18 6 0.000030983 0.000205299 -0.000226020 19 6 -0.029427495 0.016395817 -0.025997481 20 6 0.000176864 0.000038476 0.000136320 21 6 -0.000301021 -0.000342043 -0.000404099 22 6 0.000508422 0.000317573 0.000049460 23 6 -0.000376919 0.000715120 -0.000875910 24 6 -0.000007108 0.000088019 0.000481677 25 6 -0.000113571 0.000542370 0.000024761 26 6 0.000034520 0.000580095 0.000154744 27 6 -0.000113440 -0.000085276 -0.000192375 28 6 0.000028328 -0.000205783 -0.000175592 29 6 -0.000067615 -0.000021681 0.000221128 30 6 0.000047843 0.000027272 -0.000101829 31 6 0.000056650 0.000101975 0.000026617 32 1 0.000000973 -0.000035384 0.000037479 33 1 -0.000124511 -0.000135156 0.000029742 34 1 -0.000017489 0.000115265 0.000125912 35 1 0.000039313 0.000097178 0.000101047 36 1 -0.000081282 -0.000006921 -0.000063775 37 1 0.000015476 -0.000033114 0.000106767 38 1 0.000012476 -0.000039441 0.000002062 39 1 -0.000074361 -0.000161597 -0.000044961 40 1 -0.000031737 -0.000267639 -0.000036323 41 1 -0.000014418 0.000050425 0.000104928 42 1 0.000032908 0.000012305 -0.000004923 43 1 -0.000020306 -0.000008680 0.000018898 44 1 -0.000162852 -0.000246006 0.000003578 45 1 0.000008438 0.000235319 0.000063992 46 1 0.000022621 -0.000000970 -0.000004286 47 1 0.000009639 -0.000041976 -0.000079105 48 1 -0.000007764 -0.000000592 -0.000001147 ------------------------------------------------------------------- Cartesian Forces: Max 0.029655055 RMS 0.005072606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043403489 RMS 0.002696133 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00317266 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000253 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 3.27818 -0.00032 0.00000 -0.00037 -0.00037 3.27781 R2 3.24719 -0.00007 0.00000 -0.00008 -0.00008 3.24711 R3 2.56074 -0.00004 0.00000 -0.00004 -0.00004 2.56069 R4 2.54030 -0.00004 0.00000 -0.00005 -0.00005 2.54025 R5 2.65422 -0.00011 0.00000 -0.00013 -0.00013 2.65409 R6 1.83993 0.00006 0.00000 0.00007 0.00007 1.84000 R7 2.55531 0.00014 0.00000 0.00016 0.00016 2.55547 R8 2.54049 0.00018 0.00000 0.00021 0.00021 2.54070 R9 2.73457 0.00005 0.00000 0.00005 0.00005 2.73462 R10 2.49393 0.00025 0.00000 0.00029 0.00029 2.49422 R11 2.56902 0.00007 0.00000 0.00007 0.00007 2.56909 R12 2.49548 0.00050 0.00000 0.00057 0.00057 2.49605 R13 2.46135 -0.00015 0.00000 -0.00017 -0.00017 2.46118 R14 2.60781 -0.00013 0.00000 -0.00015 -0.00015 2.60767 R15 2.15953 0.04340 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00001 0.00000 0.00002 0.00002 2.04233 R17 2.04185 0.00001 0.00000 0.00001 0.00001 2.04186 R18 2.93286 0.00038 0.00000 0.00043 0.00043 2.93329 R19 2.06080 -0.00002 0.00000 -0.00003 -0.00003 2.06077 R20 2.06046 -0.00001 0.00000 -0.00002 -0.00002 2.06044 R21 2.95656 -0.00005 0.00000 -0.00006 -0.00006 2.95650 R22 2.88299 0.00007 0.00000 0.00008 0.00008 2.88307 R23 2.90281 -0.00010 0.00000 -0.00011 -0.00011 2.90270 R24 2.84684 -0.00002 0.00000 -0.00003 -0.00003 2.84682 R25 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R26 2.06334 0.00002 0.00000 0.00002 0.00002 2.06337 R27 2.06438 0.00000 0.00000 0.00000 0.00000 2.06439 R28 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R29 2.58131 -0.00002 0.00000 -0.00002 -0.00002 2.58128 R30 2.04045 -0.00001 0.00000 -0.00001 -0.00001 2.04044 R31 2.78691 0.00005 0.00000 0.00005 0.00005 2.78696 R32 2.71214 0.00086 0.00000 0.00099 0.00099 2.71313 R33 2.64614 -0.00013 0.00000 -0.00015 -0.00015 2.64598 R34 2.64532 -0.00016 0.00000 -0.00018 -0.00018 2.64513 R35 2.61808 0.00015 0.00000 0.00017 0.00017 2.61825 R36 2.04924 0.00002 0.00000 0.00002 0.00002 2.04926 R37 2.64486 -0.00027 0.00000 -0.00031 -0.00031 2.64455 R38 2.04829 0.00000 0.00000 0.00000 0.00000 2.04829 R39 2.64410 -0.00036 0.00000 -0.00041 -0.00041 2.64369 R40 2.61925 0.00015 0.00000 0.00017 0.00017 2.61943 R41 2.04845 0.00001 0.00000 0.00001 0.00001 2.04845 R42 2.04750 0.00002 0.00000 0.00002 0.00002 2.04752 R43 2.63352 0.00000 0.00000 0.00000 0.00000 2.63352 R44 2.63588 -0.00006 0.00000 -0.00007 -0.00007 2.63581 R45 2.61810 -0.00001 0.00000 -0.00002 -0.00002 2.61808 R46 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R47 2.61737 -0.00003 0.00000 -0.00004 -0.00004 2.61733 R48 2.62771 -0.00006 0.00000 -0.00007 -0.00007 2.62765 R49 2.04681 0.00001 0.00000 0.00001 0.00001 2.04683 R50 2.61574 -0.00001 0.00000 -0.00001 -0.00001 2.61573 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56254 0.00007 0.00000 0.00008 0.00008 1.56262 A2 1.86297 -0.00014 0.00000 -0.00016 -0.00016 1.86281 A3 1.91292 -0.00008 0.00000 -0.00010 -0.00010 1.91283 A4 2.11200 0.00009 0.00000 0.00011 0.00011 2.11211 A5 2.25612 -0.00001 0.00000 -0.00001 -0.00001 2.25610 A6 1.78747 0.00023 0.00000 0.00027 0.00027 1.78773 A7 1.78520 0.00011 0.00000 0.00013 0.00013 1.78533 A8 1.95834 0.00003 0.00000 0.00003 0.00003 1.95837 A9 2.00987 -0.00018 0.00000 -0.00021 -0.00021 2.00966 A10 2.12284 0.00004 0.00000 0.00005 0.00005 2.12289 A11 2.15046 0.00014 0.00000 0.00016 0.00016 2.15063 A12 1.92930 -0.00008 0.00000 -0.00009 -0.00009 1.92921 A13 2.14558 -0.00015 0.00000 -0.00017 -0.00017 2.14541 A14 2.20830 0.00023 0.00000 0.00026 0.00026 2.20856 A15 1.95496 -0.00014 0.00000 -0.00016 -0.00016 1.95480 A16 1.89948 0.00026 0.00000 0.00030 0.00030 1.89979 A17 1.86050 -0.00011 0.00000 -0.00013 -0.00013 1.86037 A18 1.93284 -0.00023 0.00000 -0.00027 -0.00027 1.93258 A19 1.91524 0.00030 0.00000 0.00035 0.00035 1.91559 A20 1.89869 -0.00008 0.00000 -0.00009 -0.00009 1.89860 A21 1.91374 -0.00001 0.00000 -0.00001 -0.00001 1.91373 A22 1.92482 0.00040 0.00000 0.00047 0.00047 1.92528 A23 1.86893 -0.00005 0.00000 -0.00006 -0.00006 1.86887 A24 1.91624 -0.00013 0.00000 -0.00015 -0.00015 1.91610 A25 1.91397 -0.00035 0.00000 -0.00040 -0.00040 1.91357 A26 1.92561 0.00013 0.00000 0.00016 0.00016 1.92577 A27 1.94348 0.00002 0.00000 0.00002 0.00002 1.94350 A28 1.92875 -0.00018 0.00000 -0.00020 -0.00020 1.92854 A29 1.88657 -0.00003 0.00000 -0.00004 -0.00004 1.88653 A30 1.91086 0.00031 0.00000 0.00035 0.00035 1.91121 A31 1.90221 -0.00005 0.00000 -0.00005 -0.00005 1.90216 A32 1.89091 -0.00008 0.00000 -0.00009 -0.00009 1.89082 A33 1.92221 -0.00002 0.00000 -0.00003 -0.00003 1.92218 A34 1.92461 0.00013 0.00000 0.00015 0.00015 1.92476 A35 1.92913 -0.00002 0.00000 -0.00003 -0.00003 1.92910 A36 1.89916 -0.00003 0.00000 -0.00004 -0.00004 1.89912 A37 1.89664 0.00000 0.00000 0.00000 0.00000 1.89665 A38 1.89139 -0.00006 0.00000 -0.00007 -0.00007 1.89132 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14262 0.00034 0.00000 0.00040 0.00040 2.14302 A41 2.15570 -0.00034 0.00000 -0.00040 -0.00040 2.15530 A42 1.92682 -0.00011 0.00000 -0.00013 -0.00013 1.92669 A43 2.11027 -0.00004 0.00000 -0.00004 -0.00004 2.11023 A44 2.24584 0.00015 0.00000 0.00017 0.00017 2.24601 A45 1.99241 0.00001 0.00000 0.00001 0.00001 1.99241 A46 2.08176 0.00004 0.00000 0.00004 0.00004 2.08181 A47 2.20895 -0.00004 0.00000 -0.00005 -0.00005 2.20889 A48 2.11362 0.00001 0.00000 0.00001 0.00001 2.11363 A49 2.09070 0.00007 0.00000 0.00008 0.00008 2.09078 A50 2.07886 -0.00008 0.00000 -0.00009 -0.00009 2.07877 A51 2.10667 -0.00001 0.00000 -0.00001 -0.00001 2.10666 A52 2.09927 0.00012 0.00000 0.00013 0.00013 2.09940 A53 2.07715 -0.00011 0.00000 -0.00013 -0.00013 2.07702 A54 2.08830 0.00005 0.00000 0.00006 0.00006 2.08836 A55 2.09945 0.00000 0.00000 0.00000 0.00000 2.09945 A56 2.09534 -0.00005 0.00000 -0.00006 -0.00006 2.09528 A57 2.09246 -0.00011 0.00000 -0.00012 -0.00012 2.09234 A58 2.09310 0.00014 0.00000 0.00016 0.00016 2.09326 A59 2.09761 -0.00003 0.00000 -0.00004 -0.00004 2.09757 A60 2.08855 0.00007 0.00000 0.00008 0.00008 2.08863 A61 2.09477 -0.00002 0.00000 -0.00002 -0.00002 2.09475 A62 2.09987 -0.00006 0.00000 -0.00007 -0.00007 2.09980 A63 2.10629 -0.00001 0.00000 -0.00001 -0.00001 2.10628 A64 2.08436 0.00009 0.00000 0.00010 0.00010 2.08446 A65 2.09253 -0.00008 0.00000 -0.00009 -0.00009 2.09244 A66 2.09987 -0.00002 0.00000 -0.00002 -0.00002 2.09985 A67 2.13876 0.00001 0.00000 0.00002 0.00002 2.13878 A68 2.04419 0.00000 0.00000 0.00000 0.00000 2.04420 A69 2.09262 0.00004 0.00000 0.00005 0.00005 2.09266 A70 2.08967 -0.00012 0.00000 -0.00014 -0.00014 2.08953 A71 2.10090 0.00008 0.00000 0.00009 0.00009 2.10099 A72 2.06895 0.00008 0.00000 0.00009 0.00009 2.06904 A73 2.07583 0.00002 0.00000 0.00002 0.00002 2.07585 A74 2.13841 -0.00010 0.00000 -0.00012 -0.00012 2.13829 A75 2.06195 0.00010 0.00000 0.00011 0.00011 2.06206 A76 2.10221 -0.00007 0.00000 -0.00009 -0.00009 2.10213 A77 2.11902 -0.00002 0.00000 -0.00003 -0.00003 2.11900 A78 2.08152 -0.00004 0.00000 -0.00004 -0.00004 2.08148 A79 2.11835 0.00005 0.00000 0.00005 0.00005 2.11840 A80 2.08331 -0.00001 0.00000 -0.00001 -0.00001 2.08330 A81 2.08369 -0.00005 0.00000 -0.00006 -0.00006 2.08363 A82 2.05177 0.00006 0.00000 0.00006 0.00006 2.05183 A83 2.14768 -0.00001 0.00000 -0.00001 -0.00001 2.14768 A84 3.13777 0.00033 0.00000 0.00038 0.00038 3.13816 A85 3.15549 -0.00092 0.00000 -0.00106 -0.00106 3.15443 D1 0.00268 -0.00010 0.00000 -0.00012 -0.00012 0.00256 D2 3.11973 0.00008 0.00000 0.00009 0.00009 3.11982 D3 0.00489 0.00014 0.00000 0.00016 0.00016 0.00505 D4 -3.11455 0.00001 0.00000 0.00002 0.00002 -3.11453 D5 1.25128 0.00010 0.00000 0.00011 0.00011 1.25139 D6 -0.86086 0.00000 0.00000 0.00001 0.00001 -0.86085 D7 -2.95647 -0.00035 0.00000 -0.00041 -0.00041 -2.95688 D8 0.00618 -0.00004 0.00000 -0.00004 -0.00004 0.00614 D9 3.08361 -0.00002 0.00000 -0.00002 -0.00002 3.08358 D10 -0.00525 -0.00012 0.00000 -0.00014 -0.00014 -0.00539 D11 -3.14135 0.00002 0.00000 0.00002 0.00002 -3.14133 D12 -3.07579 -0.00014 0.00000 -0.00016 -0.00016 -3.07596 D13 0.07129 0.00000 0.00000 0.00000 0.00000 0.07129 D14 -1.58485 -0.00017 0.00000 -0.00020 -0.00020 -1.58505 D15 2.55530 0.00003 0.00000 0.00003 0.00003 2.55533 D16 0.51019 0.00005 0.00000 0.00005 0.00005 0.51025 D17 1.47863 -0.00015 0.00000 -0.00017 -0.00017 1.47846 D18 -0.66440 0.00005 0.00000 0.00005 0.00005 -0.66435 D19 -2.70951 0.00007 0.00000 0.00008 0.00008 -2.70943 D20 -0.00537 0.00019 0.00000 0.00021 0.00021 -0.00516 D21 3.13194 -0.00003 0.00000 -0.00004 -0.00004 3.13190 D22 0.00239 -0.00026 0.00000 -0.00029 -0.00029 0.00210 D23 -3.13485 -0.00003 0.00000 -0.00004 -0.00004 -3.13488 D24 0.00180 0.00022 0.00000 0.00025 0.00025 0.00205 D25 3.13766 0.00007 0.00000 0.00008 0.00008 3.13774 D26 -0.00947 0.00003 0.00000 0.00004 0.00004 -0.00944 D27 -3.12632 -0.00016 0.00000 -0.00018 -0.00018 -3.12650 D28 0.01354 0.00008 0.00000 0.00009 0.00009 0.01363 D29 -3.13974 0.00010 0.00000 0.00012 0.00012 -3.13962 D30 0.94830 -0.00024 0.00000 -0.00028 -0.00028 0.94802 D31 3.06561 0.00017 0.00000 0.00020 0.00020 3.06580 D32 -1.09914 0.00003 0.00000 0.00004 0.00004 -1.09910 D33 3.07230 -0.00016 0.00000 -0.00019 -0.00019 3.07211 D34 -1.09357 0.00025 0.00000 0.00029 0.00029 -1.09329 D35 1.02487 0.00011 0.00000 0.00013 0.00013 1.02500 D36 -1.11448 -0.00022 0.00000 -0.00025 -0.00025 -1.11473 D37 1.00283 0.00020 0.00000 0.00023 0.00023 1.00305 D38 3.12127 0.00006 0.00000 0.00007 0.00007 3.12134 D39 -1.03657 -0.00017 0.00000 -0.00020 -0.00020 -1.03677 D40 1.09119 0.00011 0.00000 0.00013 0.00013 1.09132 D41 -3.12550 -0.00011 0.00000 -0.00012 -0.00012 -3.12562 D42 3.13597 -0.00034 0.00000 -0.00039 -0.00039 3.13559 D43 -1.01946 -0.00005 0.00000 -0.00006 -0.00006 -1.01952 D44 1.04704 -0.00027 0.00000 -0.00031 -0.00031 1.04673 D45 1.02453 0.00009 0.00000 0.00011 0.00011 1.02464 D46 -3.13090 0.00038 0.00000 0.00043 0.00043 -3.13047 D47 -1.06440 0.00016 0.00000 0.00018 0.00018 -1.06422 D48 -0.02826 0.00024 0.00000 0.00028 0.00028 -0.02798 D49 -3.13994 0.00025 0.00000 0.00029 0.00029 -3.13965 D50 2.04703 0.00001 0.00000 0.00001 0.00001 2.04703 D51 -1.06466 0.00002 0.00000 0.00002 0.00002 -1.06463 D52 -2.12336 -0.00029 0.00000 -0.00034 -0.00034 -2.12370 D53 1.04814 -0.00028 0.00000 -0.00032 -0.00032 1.04782 D54 1.00517 0.00000 0.00000 0.00000 0.00000 1.00517 D55 3.10139 0.00003 0.00000 0.00004 0.00004 3.10143 D56 -1.09081 0.00003 0.00000 0.00004 0.00004 -1.09078 D57 -1.13292 0.00000 0.00000 0.00000 0.00000 -1.13292 D58 0.96330 0.00003 0.00000 0.00003 0.00003 0.96333 D59 3.05428 0.00003 0.00000 0.00003 0.00003 3.05431 D60 3.08480 -0.00006 0.00000 -0.00006 -0.00006 3.08473 D61 -1.10217 -0.00003 0.00000 -0.00003 -0.00003 -1.10220 D62 0.98881 -0.00003 0.00000 -0.00003 -0.00003 0.98878 D63 2.38520 -0.00025 0.00000 -0.00028 -0.00028 2.38491 D64 -0.78335 -0.00004 0.00000 -0.00005 -0.00005 -0.78339 D65 -1.75114 -0.00013 0.00000 -0.00015 -0.00015 -1.75129 D66 1.36350 0.00008 0.00000 0.00009 0.00009 1.36359 D67 0.32135 -0.00005 0.00000 -0.00006 -0.00006 0.32128 D68 -2.84719 0.00015 0.00000 0.00018 0.00018 -2.84702 D69 -0.01126 -0.00015 0.00000 -0.00018 -0.00018 -0.01144 D70 -3.14017 -0.00018 0.00000 -0.00021 -0.00021 -3.14038 D71 3.10598 -0.00002 0.00000 -0.00002 -0.00002 3.10596 D72 -0.02293 -0.00004 0.00000 -0.00005 -0.00005 -0.02298 D73 2.85147 -0.00009 0.00000 -0.00010 -0.00010 2.85136 D74 -0.28788 -0.00011 0.00000 -0.00013 -0.00013 -0.28801 D75 -0.30339 -0.00006 0.00000 -0.00007 -0.00007 -0.30346 D76 2.84045 -0.00009 0.00000 -0.00010 -0.00010 2.84035 D77 3.12858 0.00008 0.00000 0.00009 0.00009 3.12867 D78 -0.02847 -0.00002 0.00000 -0.00002 -0.00002 -0.02849 D79 -0.01525 0.00010 0.00000 0.00012 0.00012 -0.01513 D80 3.11088 0.00001 0.00000 0.00001 0.00001 3.11089 D81 -3.13767 0.00008 0.00000 0.00009 0.00009 -3.13758 D82 0.00567 -0.00015 0.00000 -0.00017 -0.00017 0.00550 D83 0.00613 0.00005 0.00000 0.00006 0.00006 0.00619 D84 -3.13371 -0.00017 0.00000 -0.00020 -0.00020 -3.13391 D85 0.01378 -0.00020 0.00000 -0.00023 -0.00023 0.01356 D86 3.14053 -0.00002 0.00000 -0.00002 -0.00002 3.14051 D87 -3.11254 -0.00010 0.00000 -0.00012 -0.00012 -3.11266 D88 0.01420 0.00007 0.00000 0.00009 0.00009 0.01429 D89 3.13221 0.00022 0.00000 0.00026 0.00026 3.13247 D90 -0.00316 0.00014 0.00000 0.00016 0.00016 -0.00300 D91 0.00543 0.00004 0.00000 0.00005 0.00005 0.00548 D92 -3.12994 -0.00004 0.00000 -0.00005 -0.00005 -3.12999 D93 -3.14119 -0.00007 0.00000 -0.00008 -0.00008 -3.14127 D94 -0.00037 0.00003 0.00000 0.00003 0.00003 -0.00033 D95 -0.00582 0.00001 0.00000 0.00002 0.00002 -0.00581 D96 3.13500 0.00011 0.00000 0.00013 0.00013 3.13513 D97 0.00428 -0.00011 0.00000 -0.00013 -0.00013 0.00415 D98 -3.13907 0.00012 0.00000 0.00013 0.00013 -3.13894 D99 -3.13655 -0.00021 0.00000 -0.00024 -0.00024 -3.13678 D100 0.00329 0.00002 0.00000 0.00003 0.00003 0.00331 D101 -3.11376 0.00005 0.00000 0.00006 0.00006 -3.11370 D102 0.02607 -0.00004 0.00000 -0.00005 -0.00005 0.02602 D103 -0.00049 0.00004 0.00000 0.00004 0.00004 -0.00045 D104 3.13933 -0.00005 0.00000 -0.00006 -0.00006 3.13927 D105 -0.01934 -0.00005 0.00000 -0.00006 -0.00006 -0.01940 D106 3.11192 -0.00003 0.00000 -0.00004 -0.00004 3.11189 D107 -3.13193 -0.00004 0.00000 -0.00004 -0.00004 -3.13197 D108 -0.00066 -0.00002 0.00000 -0.00002 -0.00002 -0.00068 D109 -3.13922 -0.00013 0.00000 -0.00015 -0.00015 -3.13936 D110 0.00118 -0.00002 0.00000 -0.00003 -0.00003 0.00115 D111 0.00415 -0.00004 0.00000 -0.00004 -0.00004 0.00411 D112 -3.13864 0.00007 0.00000 0.00008 0.00008 -3.13856 D113 3.13971 0.00009 0.00000 0.00011 0.00011 3.13982 D114 -0.00188 0.00007 0.00000 0.00009 0.00009 -0.00179 D115 -0.00067 -0.00001 0.00000 -0.00001 -0.00001 -0.00069 D116 3.14092 -0.00003 0.00000 -0.00004 -0.00004 3.14088 D117 -0.00047 0.00003 0.00000 0.00004 0.00004 -0.00044 D118 3.14061 0.00001 0.00000 0.00001 0.00001 3.14062 D119 3.14112 0.00005 0.00000 0.00006 0.00006 3.14118 D120 -0.00098 0.00003 0.00000 0.00004 0.00004 -0.00095 D121 3.13260 0.00000 0.00000 0.00000 0.00000 3.13260 D122 0.00116 -0.00002 0.00000 -0.00002 -0.00002 0.00114 D123 -0.00849 0.00002 0.00000 0.00003 0.00003 -0.00847 D124 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 Item Value Threshold Converged? Maximum Force 0.043403 0.000002 NO RMS Force 0.002696 0.000001 NO Maximum Displacement 0.034480 0.000006 NO RMS Displacement 0.003173 0.000004 NO Predicted change in Energy=-2.707200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995249 7.916729 6.670560 2 9 0 -2.005964 10.825746 2.840111 3 9 0 2.385597 9.447307 -0.020753 4 8 0 1.073179 8.401192 4.464960 5 7 0 1.127191 11.171978 5.086889 6 7 0 2.157178 10.903025 5.920851 7 7 0 2.722082 12.538182 4.464006 8 7 0 -0.506739 7.371796 6.491827 9 7 0 3.785742 4.271067 11.993324 10 6 0 3.083786 11.748267 5.509690 11 6 0 1.484284 12.142417 4.227612 12 6 0 -0.098435 10.404734 5.144104 13 6 0 -0.062933 9.180127 4.190950 14 6 0 -1.362431 8.328452 4.374387 15 6 0 -1.368720 7.109316 3.439990 16 6 0 -1.494197 7.868111 5.802735 17 6 0 -2.212279 7.226371 8.035440 18 6 0 -0.890705 7.009390 7.766740 19 6 0 2.994783 4.745648 11.274809 20 6 0 0.108762 6.430722 8.683929 21 6 0 -0.125688 6.368114 10.062934 22 6 0 0.812555 5.808874 10.915349 23 6 0 2.014324 5.315940 10.394594 24 6 0 2.265689 5.384112 9.020069 25 6 0 1.315411 5.936157 8.175317 26 6 0 0.058748 9.657546 2.747034 27 6 0 1.178332 9.323032 1.987595 28 6 0 1.295639 9.788724 0.688062 29 6 0 0.333817 10.589209 0.094402 30 6 0 -0.787937 10.930597 0.841789 31 6 0 -0.904120 10.463356 2.139539 32 1 0 4.053959 11.800107 5.983094 33 1 0 0.821130 12.524870 3.465082 34 1 0 0.912549 7.961901 5.318942 35 1 0 -2.219724 8.962391 4.137201 36 1 0 -2.763158 7.003513 8.936957 37 1 0 -1.041488 6.771381 10.480854 38 1 0 0.624578 5.764777 11.981921 39 1 0 3.199999 5.006950 8.620244 40 1 0 1.505374 5.988485 7.109881 41 1 0 1.952162 8.701871 2.417977 42 1 0 0.460143 10.935142 -0.924202 43 1 0 -1.571840 11.554622 0.429630 44 1 0 -0.935705 11.059505 4.900240 45 1 0 -0.206087 10.066361 6.175003 46 1 0 -0.486917 6.491675 3.622089 47 1 0 -2.263021 6.505705 3.611089 48 1 0 -1.363021 7.427514 2.395111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910540 0.000000 3 F 8.721802 5.419451 0.000000 4 O 4.653115 4.242608 4.789406 0.000000 5 N 5.486271 3.870988 5.535890 2.840241 0.000000 6 N 6.002294 5.179641 6.121597 3.090929 1.352295 7 N 7.675584 5.284306 5.457086 4.453490 2.190474 8 N 2.553737 5.245233 7.422065 2.768391 4.368634 9 N 9.359727 12.660528 13.156440 9.005120 10.118760 10 C 7.278940 5.820933 6.030563 4.041895 2.083059 11 C 6.625002 3.980027 5.111222 3.771221 1.344479 12 C 4.112391 3.020646 5.810579 2.418284 1.447100 13 C 4.042661 2.882394 4.879050 1.404483 2.487282 14 C 2.847458 3.000769 5.883605 2.438379 3.845974 15 C 3.705954 3.818087 5.615856 2.946588 5.044509 16 C 1.734542 4.217422 7.173540 2.943678 4.277809 17 C 1.718294 6.323726 9.538095 4.992271 5.950952 18 C 2.540468 6.330881 8.793329 4.086038 5.346087 19 C 8.193616 11.537729 12.250160 7.964271 9.114602 20 C 3.987074 7.611735 9.489744 4.755265 6.037830 21 C 4.705400 8.693394 10.838299 6.075196 7.029071 22 C 6.079528 9.915771 11.632325 6.956692 7.926716 23 C 6.762274 10.177961 11.210953 6.750192 7.953107 24 C 6.293791 9.276329 9.912638 5.592304 7.089815 25 C 4.976821 7.962665 8.980480 4.461146 6.081746 26 C 5.267959 2.374109 3.622025 2.357704 2.984962 27 C 6.428579 3.622800 2.346570 2.645409 3.609271 28 C 7.596470 4.075207 1.344244 4.029850 4.614265 29 C 7.840323 3.615168 2.350958 4.943263 5.088613 30 C 6.923164 2.342622 3.607692 4.794686 4.663352 31 C 5.602524 1.355061 4.064659 3.683723 3.649006 32 H 8.077411 6.895679 6.660726 4.768900 3.124692 33 H 6.787842 3.357093 4.906118 4.250647 2.134068 34 H 4.135190 4.781624 5.734862 0.973686 3.225603 35 H 2.848290 2.280400 6.223560 3.356424 4.121410 36 H 2.454462 7.235629 10.617079 6.055555 6.879967 37 H 4.432533 8.703393 11.366144 6.581724 7.291316 38 H 6.778245 10.775242 12.677792 7.978511 8.776783 39 H 7.116823 9.714441 9.749197 5.771536 7.401939 40 H 4.915967 7.345714 7.973969 3.606044 5.577106 41 H 6.570980 4.511741 2.586686 2.247923 3.728954 42 H 8.873046 4.501523 2.595620 5.986633 6.052624 43 H 7.362714 2.555415 4.506099 5.764038 5.396410 44 H 4.153648 2.333287 6.151943 3.360315 2.074374 45 H 3.556110 3.864936 6.744438 2.708054 2.045486 46 H 4.197103 4.658666 5.500672 2.605876 5.162966 47 H 3.447826 4.395821 6.591885 3.930928 5.953623 48 H 4.602495 3.487030 4.895722 3.341765 5.240976 6 7 8 9 10 6 N 0.000000 7 N 2.261693 0.000000 8 N 4.460050 6.420973 0.000000 9 N 9.138381 11.232417 7.635862 0.000000 10 C 1.319883 1.359504 5.745430 9.921632 0.000000 11 C 2.203619 1.320854 5.643551 11.294297 2.087459 12 C 2.437093 3.601313 3.343917 9.981008 3.473510 13 C 3.299974 4.371202 2.959908 9.989405 4.270394 14 C 4.626838 5.866269 2.476075 10.050585 5.723015 15 C 5.742722 6.874290 3.182077 10.381891 6.754875 16 C 4.749442 6.432634 1.302401 8.896059 6.008280 17 C 6.089452 8.081980 2.304941 7.770129 7.407784 18 C 5.278001 7.384296 1.379917 6.872523 6.583906 19 C 8.202423 10.353019 6.483381 1.169233 9.070898 20 C 5.641994 7.870086 2.463691 5.397813 6.870433 21 C 6.552385 8.804973 3.728993 4.839761 7.744599 22 C 7.259710 9.515761 4.873481 3.516634 8.346019 23 C 7.158931 9.371957 5.080737 2.604922 8.147445 24 C 6.330508 8.493923 4.246087 3.519897 7.313995 25 C 5.519146 7.703200 2.866257 4.842751 6.634256 26 C 4.003467 4.282453 4.423563 11.331307 4.599374 27 C 4.350290 4.342000 5.189884 11.508065 4.681632 28 C 5.419041 4.883852 6.540168 12.823966 5.503216 29 C 6.113152 5.347498 7.210085 13.907518 6.183129 30 C 5.871229 5.293866 6.683342 13.770425 6.119487 31 C 4.884995 4.780940 5.353323 12.547363 5.377017 32 H 2.099145 2.150879 6.377203 9.637492 1.080756 33 H 3.232059 2.147474 6.121976 12.232951 3.146926 34 H 3.249863 4.994765 1.933458 8.150145 4.368893 35 H 5.109280 6.108562 3.317917 10.944990 6.145898 36 H 6.965113 8.984860 3.347495 7.726301 8.273186 37 H 6.935098 9.144557 4.069250 5.642807 8.154739 38 H 8.092406 10.334292 5.831254 3.496320 9.150937 39 H 6.567945 8.615229 4.884932 3.501755 7.425255 40 H 5.098170 7.167954 2.518757 5.656644 6.182806 41 H 4.142130 4.415461 4.940805 10.708936 4.485510 42 H 7.052355 6.059611 8.284309 14.910800 6.995687 43 H 6.669607 5.973386 7.441821 14.678994 6.893429 44 H 3.260684 3.969407 4.039351 10.894347 4.123364 45 H 2.519846 4.196616 2.729734 9.130881 3.754293 46 H 5.633432 6.896865 3.001733 9.657344 6.629082 47 H 6.649029 7.872071 3.483287 10.575585 7.725121 48 H 6.074687 6.862020 4.185619 11.340133 6.938560 11 12 13 14 15 11 C 0.000000 12 C 2.522796 0.000000 13 C 3.342213 1.552232 0.000000 14 C 4.761477 2.549725 1.564511 0.000000 15 C 5.838843 3.921404 2.560718 1.536043 0.000000 16 C 5.442615 2.969243 2.523441 1.506471 2.484770 17 C 7.234061 4.788544 4.818397 3.916648 4.673698 18 C 6.671879 4.362829 4.264221 3.670219 4.354222 19 C 10.327477 8.898247 8.899174 8.912779 9.274237 20 C 7.373892 5.325979 5.270253 4.933350 5.490204 21 C 8.365738 6.363170 6.510880 6.142640 6.779226 22 C 9.235303 7.433646 7.572936 7.339143 7.894942 23 C 9.214846 7.610993 7.598166 7.531307 7.938998 24 C 8.321834 6.768961 6.569064 6.588987 6.879138 25 C 7.357347 5.581701 5.319619 5.228860 5.568140 26 C 3.224725 2.515739 1.525658 2.536636 3.001888 27 C 3.613892 3.572641 2.532970 3.625113 3.673890 28 C 4.254865 4.709482 3.806092 4.773544 4.674520 29 C 4.562834 5.071524 4.350245 5.128991 5.118715 30 C 4.253856 4.388834 3.847942 4.424981 4.657268 31 C 3.589397 3.111266 2.561750 3.124486 3.627205 32 H 3.130834 4.460196 5.198546 6.631562 7.607651 33 H 1.080507 2.856518 3.534934 4.817126 5.841600 34 H 4.358280 2.649545 1.925619 2.490397 3.075963 35 H 4.882665 2.755734 2.168420 1.092285 2.155040 36 H 8.162538 5.749329 5.878217 4.953236 5.672063 37 H 8.621519 6.524684 6.806065 6.310025 7.056561 38 H 10.076840 8.295040 8.534431 8.270140 8.873872 39 H 8.552999 7.217983 6.905127 7.062255 7.219984 40 H 6.795498 5.093106 4.600687 4.602464 4.794244 41 H 3.915488 3.812671 2.726312 3.866977 3.822172 42 H 5.389579 6.116999 5.433090 6.179939 6.085052 43 H 4.910200 5.071432 4.697079 5.100307 5.372548 44 H 2.735228 1.090512 2.190179 2.813764 4.233654 45 H 3.310543 1.090339 2.177698 2.756751 4.192389 46 H 6.015246 4.216572 2.780493 2.169384 1.091886 47 H 6.796685 4.715717 3.511290 2.171656 1.092426 48 H 5.804784 4.244994 2.826114 2.174677 1.092270 16 17 18 19 20 16 C 0.000000 17 C 2.431551 0.000000 18 C 2.226863 1.365956 0.000000 19 C 7.735911 6.615209 5.703341 0.000000 20 C 3.596782 2.537878 1.474797 4.228623 0.000000 21 C 4.719333 3.033348 2.503796 3.719997 1.400194 22 C 5.974980 4.410532 3.775722 2.453932 2.421003 23 C 6.317314 5.203798 4.267620 1.435727 2.792898 24 C 5.536987 4.941215 3.764994 2.454194 2.420891 25 C 4.153973 3.758831 2.487109 3.720814 1.399744 26 C 3.866656 6.247833 5.754272 10.269859 6.757338 27 C 4.880011 7.243526 6.559907 10.512102 7.372268 28 C 6.134478 8.535520 7.912805 11.849005 8.753213 29 C 6.582635 8.991739 8.554492 12.893000 9.545870 30 C 5.872701 8.215757 7.958730 12.704742 9.085819 31 C 4.527968 6.852081 6.602686 11.460663 7.753522 32 H 6.802585 8.024770 7.112108 8.881976 7.189533 33 H 5.701822 7.626522 7.201053 11.235341 8.054965 34 H 2.456681 4.205344 3.186019 7.081831 3.783347 35 H 2.120812 4.267328 4.330596 9.793746 5.701222 36 H 3.490148 1.079753 2.208059 6.611914 2.939395 37 H 4.826237 2.749148 2.728699 4.585351 2.160570 38 H 6.862621 5.075305 4.648967 2.675165 3.403866 39 H 6.177384 5.878824 4.633799 2.675277 3.403957 40 H 3.773466 4.026159 2.686057 4.594520 2.150285 41 H 4.901953 7.146717 6.289329 9.756138 6.915085 42 H 7.647078 10.058429 9.631655 13.912228 10.617412 43 H 6.516644 8.774524 8.657728 13.595370 9.859626 44 H 3.363244 5.113906 4.962084 9.795339 6.069007 45 H 2.574901 3.943548 3.513887 8.035146 4.428510 46 H 2.768467 4.795239 4.196332 8.586907 5.097134 47 H 2.692685 4.482947 4.405267 9.459118 5.600418 48 H 3.438493 5.707452 5.408540 10.248507 6.535210 21 22 23 24 25 21 C 0.000000 22 C 1.385518 0.000000 23 C 2.407638 1.399435 0.000000 24 C 2.788281 2.425718 1.398982 0.000000 25 C 2.413805 2.788699 2.407974 1.386141 0.000000 26 C 8.023515 9.061009 9.008829 7.904669 6.700313 27 C 8.697306 9.601453 9.350578 8.133458 7.055326 28 C 10.080128 10.984989 10.711632 9.474384 8.420312 29 C 10.835148 11.839497 11.692964 10.511550 9.376332 30 C 10.309430 11.413599 11.429485 10.342746 9.118615 31 C 8.953053 10.080973 10.156729 9.120751 7.864634 32 H 7.976284 8.410037 8.103448 7.320255 6.833111 33 H 9.073796 10.030511 10.070278 9.161607 8.114294 34 H 5.111121 5.997107 5.829001 4.708962 3.524885 35 H 6.799234 8.067384 8.389203 7.534282 6.161303 36 H 2.937313 4.257573 5.272281 5.283812 4.284165 37 H 1.084422 2.133701 3.385814 3.872444 3.401187 38 H 2.146957 1.083908 2.156956 3.407450 3.872578 39 H 3.872249 3.407415 2.156297 1.083996 2.147803 40 H 3.394850 3.872189 3.391266 2.142934 1.083502 41 H 8.258890 9.048396 8.665726 7.395502 6.418846 42 H 11.912938 12.906501 12.732087 11.530934 10.417416 43 H 11.035931 12.192180 12.291551 11.251554 9.994950 44 H 7.022727 8.173560 8.478156 7.709215 6.484007 45 H 5.366517 6.452496 6.730651 6.010618 4.834749 46 H 6.452150 7.439522 7.314737 6.159685 4.928374 47 H 6.798046 7.955938 8.107228 7.143126 5.827669 48 H 7.838931 8.941342 8.936270 7.825158 6.542853 26 27 28 29 30 26 C 0.000000 27 C 1.393598 0.000000 28 C 2.405508 1.385429 0.000000 29 C 2.824909 2.429112 1.385031 0.000000 30 C 2.442845 2.786279 2.380923 1.390490 0.000000 31 C 1.394810 2.379082 2.720451 2.393932 1.384185 32 H 5.569952 5.510821 6.300108 7.069824 7.115688 33 H 3.052600 3.544337 3.927275 3.917363 3.465901 34 H 3.196702 3.608490 4.992904 5.876521 5.634688 35 H 2.758123 4.037035 4.993712 5.050874 4.096778 36 H 7.302205 8.319204 9.606014 10.031911 9.211690 37 H 8.327812 9.141881 10.510247 11.151039 10.501188 38 H 10.037777 10.623295 12.008069 12.832490 12.360560 39 H 8.123429 8.167481 9.455763 10.586151 10.559242 40 H 5.881256 6.120782 7.464955 8.470900 8.304982 41 H 2.146301 1.081611 2.145898 3.402953 3.867781 42 H 3.907856 3.404886 2.147492 1.083135 2.162509 43 H 3.409996 3.869198 3.377516 2.162389 1.083414 44 H 2.755127 3.995997 4.933176 4.992889 4.063186 45 H 3.462404 4.472532 5.695506 6.126873 5.434025 46 H 3.329597 3.668953 4.759890 5.468818 5.246400 47 H 4.008903 4.734552 5.655648 5.982112 5.424442 48 H 2.668018 3.196488 3.944338 4.262492 3.874935 31 32 33 34 35 31 C 0.000000 32 H 6.414231 0.000000 33 H 2.997230 4.161351 0.000000 34 H 4.434656 5.004137 4.926037 0.000000 35 H 2.823892 7.128748 4.731785 3.494085 0.000000 36 H 7.850569 8.843399 8.560019 5.245890 5.212503 37 H 9.122889 8.454675 9.262454 5.646320 6.814008 38 H 11.012995 9.174519 10.875387 7.021793 8.936130 39 H 9.413591 7.336947 9.420925 4.986256 8.069485 40 H 7.108757 6.445145 7.515123 2.730068 5.617588 41 H 3.367299 5.169785 4.122012 3.169219 4.519760 42 H 3.386783 7.834182 4.682238 6.929767 6.057328 43 H 2.135532 7.908908 3.985179 6.556310 4.570065 44 H 2.824511 5.159245 2.700638 3.631323 2.574650 45 H 4.114587 4.603336 3.800410 2.532378 3.070199 46 H 4.259843 7.373829 6.175361 2.645634 3.061437 47 H 4.435660 8.576791 6.764884 3.888639 2.512762 48 H 3.080949 7.831786 5.647866 3.743338 2.474806 36 37 38 39 40 36 H 0.000000 37 H 2.324146 0.000000 38 H 4.720491 2.458094 0.000000 39 H 6.296492 4.956339 4.302089 0.000000 40 H 4.752773 4.296846 4.956069 2.473128 0.000000 41 H 8.222881 8.814688 10.092474 7.326504 5.438386 42 H 11.094585 12.233851 13.904234 11.564891 9.492544 43 H 9.721442 11.143957 13.107326 11.520790 9.223712 44 H 6.007141 7.038640 8.978799 8.220456 6.046207 45 H 4.852632 5.485904 7.274196 6.571017 4.520195 46 H 5.804401 6.886831 8.464667 6.385868 4.048100 47 H 5.372413 6.982578 8.885833 7.561910 5.168158 48 H 6.703425 8.118691 9.930870 8.089040 5.703293 41 42 43 44 45 41 H 0.000000 42 H 4.287630 0.000000 43 H 4.950788 2.519042 0.000000 44 H 4.478822 5.990658 4.542704 0.000000 45 H 4.542590 7.183130 6.090116 1.773048 0.000000 46 H 3.504848 6.427292 6.082950 4.764468 4.401660 47 H 4.900452 6.899594 6.007577 4.915361 4.845916 48 H 3.551753 5.161900 4.575996 4.432790 4.752851 46 47 48 46 H 0.000000 47 H 1.776193 0.000000 48 H 1.774494 1.771535 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318993 0.0728667 0.0654216 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.3060869908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.2636713663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.001370 -0.000186 0.000374 Rot= 1.000000 -0.000001 -0.000007 -0.000034 Ang= 0.00 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1735 1631. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3508 3430. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99435012 A.U. after 11 cycles NFock= 11 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 0.000382624 0.000247480 0.000129014 2 9 -0.000006307 -0.000055202 -0.000006574 3 9 0.000033113 0.000136414 0.000050549 4 8 0.000238199 0.000352922 -0.000237521 5 7 0.000006731 -0.000184406 0.000044483 6 7 -0.000146891 0.000171137 0.000115381 7 7 -0.000109367 0.000255099 0.000415879 8 7 0.000040852 0.000003407 0.000009371 9 7 -0.014848697 0.009439041 -0.013753443 10 6 0.000320168 -0.000185257 -0.000270514 11 6 0.000124787 -0.000028425 -0.000387308 12 6 0.000024080 0.000512158 -0.000028662 13 6 -0.000041472 -0.001671182 0.000188161 14 6 0.000153994 -0.000059661 -0.000132538 15 6 -0.000117718 0.000222232 -0.000026693 16 6 -0.000646028 -0.000151658 0.000023465 17 6 -0.000046399 -0.000247733 0.000044927 18 6 0.000082247 0.000167905 -0.000170041 19 6 0.014248202 -0.009688703 0.013566171 20 6 0.000061874 0.000089812 0.000051592 21 6 -0.000203077 -0.000400971 -0.000160074 22 6 -0.000043746 0.000525149 0.000273582 23 6 0.000588094 0.000079097 0.000103189 24 6 0.000133978 0.000105923 -0.000172223 25 6 0.000105697 0.000425973 0.000074010 26 6 0.000028578 0.000531468 0.000156170 27 6 -0.000094511 -0.000101193 -0.000171730 28 6 0.000015490 -0.000197561 -0.000144792 29 6 -0.000055710 -0.000005951 0.000163973 30 6 0.000027380 0.000034575 -0.000083832 31 6 0.000048866 0.000095404 0.000020353 32 1 -0.000010029 -0.000035601 0.000029200 33 1 -0.000093306 -0.000115202 0.000026744 34 1 -0.000001945 0.000124098 0.000089597 35 1 0.000046627 0.000100526 0.000093350 36 1 -0.000078427 -0.000007552 -0.000054774 37 1 0.000035374 -0.000042831 0.000106097 38 1 0.000009922 -0.000035340 -0.000014224 39 1 -0.000089290 -0.000152658 -0.000038413 40 1 -0.000020696 -0.000266702 -0.000016682 41 1 -0.000008775 0.000049916 0.000093412 42 1 0.000029379 0.000012740 -0.000002523 43 1 -0.000017124 -0.000009008 0.000015512 44 1 -0.000139605 -0.000209690 0.000006712 45 1 0.000008190 0.000203527 0.000058481 46 1 0.000019884 -0.000000464 -0.000009014 47 1 0.000008414 -0.000036414 -0.000070004 48 1 -0.000003625 0.000003360 0.000002202 ------------------------------------------------------------------- Cartesian Forces: Max 0.014848697 RMS 0.002617592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022327666 RMS 0.001390022 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00336978 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27781 -0.00022 0.00000 -0.00050 -0.00050 3.27731 R2 3.24711 -0.00008 0.00000 -0.00017 -0.00017 3.24693 R3 2.56069 -0.00001 0.00000 -0.00003 -0.00003 2.56066 R4 2.54025 -0.00003 0.00000 -0.00008 -0.00008 2.54018 R5 2.65409 -0.00010 0.00000 -0.00023 -0.00023 2.65386 R6 1.84000 0.00002 0.00000 0.00005 0.00005 1.84005 R7 2.55547 0.00000 0.00000 0.00000 0.00000 2.55546 R8 2.54070 0.00007 0.00000 0.00016 0.00016 2.54086 R9 2.73462 0.00001 0.00000 0.00002 0.00002 2.73464 R10 2.49422 0.00007 0.00000 0.00016 0.00016 2.49438 R11 2.56909 0.00000 0.00000 0.00000 0.00000 2.56909 R12 2.49605 0.00013 0.00000 0.00030 0.00030 2.49635 R13 2.46118 -0.00001 0.00000 -0.00002 -0.00002 2.46116 R14 2.60767 -0.00009 0.00000 -0.00021 -0.00021 2.60745 R15 2.20953 -0.02233 0.00000 -0.05000 -0.05000 2.15953 R16 2.04233 0.00000 0.00000 0.00000 0.00000 2.04233 R17 2.04186 0.00000 0.00000 0.00000 0.00000 2.04186 R18 2.93329 0.00031 0.00000 0.00070 0.00070 2.93399 R19 2.06077 -0.00002 0.00000 -0.00004 -0.00004 2.06072 R20 2.06044 -0.00001 0.00000 -0.00002 -0.00002 2.06042 R21 2.95650 -0.00005 0.00000 -0.00011 -0.00011 2.95639 R22 2.88307 0.00007 0.00000 0.00015 0.00015 2.88323 R23 2.90270 -0.00008 0.00000 -0.00019 -0.00019 2.90252 R24 2.84682 0.00000 0.00000 0.00001 0.00001 2.84682 R25 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R26 2.06337 0.00002 0.00000 0.00004 0.00004 2.06340 R27 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R28 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R29 2.58128 0.00002 0.00000 0.00003 0.00003 2.58132 R30 2.04044 0.00000 0.00000 -0.00001 -0.00001 2.04043 R31 2.78696 -0.00003 0.00000 -0.00007 -0.00007 2.78689 R32 2.71313 -0.00042 0.00000 -0.00095 -0.00095 2.71218 R33 2.64598 0.00005 0.00000 0.00011 0.00011 2.64609 R34 2.64513 0.00003 0.00000 0.00007 0.00007 2.64520 R35 2.61825 -0.00008 0.00000 -0.00017 -0.00017 2.61808 R36 2.04926 0.00000 0.00000 -0.00001 -0.00001 2.04925 R37 2.64455 0.00017 0.00000 0.00039 0.00039 2.64494 R38 2.04829 -0.00002 0.00000 -0.00003 -0.00003 2.04826 R39 2.64369 0.00012 0.00000 0.00026 0.00026 2.64396 R40 2.61943 -0.00006 0.00000 -0.00013 -0.00013 2.61930 R41 2.04845 -0.00001 0.00000 -0.00002 -0.00002 2.04843 R42 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 R43 2.63352 0.00001 0.00000 0.00001 0.00001 2.63353 R44 2.63581 -0.00002 0.00000 -0.00003 -0.00003 2.63577 R45 2.61808 -0.00001 0.00000 -0.00002 -0.00002 2.61806 R46 2.04395 0.00000 0.00000 0.00001 0.00001 2.04396 R47 2.61733 -0.00001 0.00000 -0.00002 -0.00002 2.61731 R48 2.62765 -0.00003 0.00000 -0.00008 -0.00008 2.62757 R49 2.04683 0.00001 0.00000 0.00002 0.00002 2.04685 R50 2.61573 0.00000 0.00000 0.00001 0.00001 2.61574 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56262 0.00007 0.00000 0.00017 0.00017 1.56279 A2 1.86281 -0.00011 0.00000 -0.00026 -0.00026 1.86255 A3 1.91283 -0.00001 0.00000 -0.00003 -0.00003 1.91280 A4 2.11211 0.00003 0.00000 0.00006 0.00006 2.11216 A5 2.25610 -0.00001 0.00000 -0.00002 -0.00002 2.25608 A6 1.78773 0.00008 0.00000 0.00018 0.00018 1.78791 A7 1.78533 0.00006 0.00000 0.00014 0.00014 1.78547 A8 1.95837 -0.00001 0.00000 -0.00003 -0.00003 1.95834 A9 2.00966 -0.00008 0.00000 -0.00017 -0.00017 2.00949 A10 2.12289 -0.00001 0.00000 -0.00002 -0.00002 2.12287 A11 2.15063 0.00009 0.00000 0.00019 0.00019 2.15082 A12 1.92921 -0.00005 0.00000 -0.00012 -0.00012 1.92909 A13 2.14541 -0.00013 0.00000 -0.00028 -0.00028 2.14513 A14 2.20856 0.00018 0.00000 0.00040 0.00040 2.20895 A15 1.95480 -0.00010 0.00000 -0.00021 -0.00021 1.95459 A16 1.89979 0.00022 0.00000 0.00049 0.00049 1.90027 A17 1.86037 -0.00010 0.00000 -0.00023 -0.00023 1.86014 A18 1.93258 -0.00020 0.00000 -0.00045 -0.00045 1.93212 A19 1.91559 0.00026 0.00000 0.00057 0.00057 1.91616 A20 1.89860 -0.00007 0.00000 -0.00015 -0.00015 1.89845 A21 1.91373 -0.00001 0.00000 -0.00002 -0.00002 1.91371 A22 1.92528 0.00037 0.00000 0.00082 0.00082 1.92610 A23 1.86887 -0.00004 0.00000 -0.00009 -0.00009 1.86878 A24 1.91610 -0.00010 0.00000 -0.00023 -0.00023 1.91587 A25 1.91357 -0.00033 0.00000 -0.00074 -0.00074 1.91283 A26 1.92577 0.00011 0.00000 0.00025 0.00025 1.92601 A27 1.94350 0.00002 0.00000 0.00004 0.00004 1.94354 A28 1.92854 -0.00012 0.00000 -0.00027 -0.00027 1.92828 A29 1.88653 -0.00005 0.00000 -0.00012 -0.00012 1.88641 A30 1.91121 0.00025 0.00000 0.00057 0.00057 1.91178 A31 1.90216 -0.00002 0.00000 -0.00006 -0.00006 1.90210 A32 1.89082 -0.00008 0.00000 -0.00017 -0.00017 1.89064 A33 1.92218 -0.00001 0.00000 -0.00003 -0.00003 1.92215 A34 1.92476 0.00012 0.00000 0.00027 0.00027 1.92503 A35 1.92910 -0.00003 0.00000 -0.00007 -0.00007 1.92903 A36 1.89912 -0.00003 0.00000 -0.00007 -0.00007 1.89905 A37 1.89665 0.00000 0.00000 0.00000 0.00000 1.89664 A38 1.89132 -0.00005 0.00000 -0.00010 -0.00010 1.89122 A39 1.98459 -0.00001 0.00000 -0.00002 -0.00002 1.98458 A40 2.14302 0.00025 0.00000 0.00057 0.00057 2.14358 A41 2.15530 -0.00024 0.00000 -0.00054 -0.00054 2.15476 A42 1.92669 -0.00009 0.00000 -0.00020 -0.00020 1.92649 A43 2.11023 -0.00004 0.00000 -0.00009 -0.00009 2.11014 A44 2.24601 0.00013 0.00000 0.00030 0.00030 2.24632 A45 1.99241 0.00004 0.00000 0.00008 0.00008 1.99250 A46 2.08181 0.00003 0.00000 0.00007 0.00007 2.08188 A47 2.20889 -0.00007 0.00000 -0.00015 -0.00015 2.20875 A48 2.11363 -0.00005 0.00000 -0.00012 -0.00012 2.11351 A49 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.07877 0.00005 0.00000 0.00012 0.00012 2.07889 A51 2.10666 0.00001 0.00000 0.00003 0.00003 2.10668 A52 2.09940 0.00012 0.00000 0.00026 0.00026 2.09966 A53 2.07702 -0.00013 0.00000 -0.00029 -0.00029 2.07674 A54 2.08836 -0.00007 0.00000 -0.00016 -0.00016 2.08820 A55 2.09945 0.00006 0.00000 0.00013 0.00013 2.09959 A56 2.09528 0.00002 0.00000 0.00004 0.00004 2.09532 A57 2.09234 -0.00014 0.00000 -0.00032 -0.00032 2.09202 A58 2.09326 0.00008 0.00000 0.00017 0.00017 2.09343 A59 2.09757 0.00007 0.00000 0.00015 0.00015 2.09772 A60 2.08863 -0.00007 0.00000 -0.00015 -0.00015 2.08848 A61 2.09475 0.00006 0.00000 0.00012 0.00012 2.09487 A62 2.09980 0.00001 0.00000 0.00003 0.00003 2.09983 A63 2.10628 0.00001 0.00000 0.00003 0.00003 2.10631 A64 2.08446 0.00009 0.00000 0.00020 0.00020 2.08467 A65 2.09244 -0.00010 0.00000 -0.00023 -0.00023 2.09221 A66 2.09985 -0.00003 0.00000 -0.00006 -0.00006 2.09978 A67 2.13878 0.00003 0.00000 0.00007 0.00007 2.13884 A68 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 A69 2.09266 0.00004 0.00000 0.00008 0.00008 2.09274 A70 2.08953 -0.00010 0.00000 -0.00023 -0.00023 2.08930 A71 2.10099 0.00007 0.00000 0.00015 0.00015 2.10114 A72 2.06904 0.00006 0.00000 0.00014 0.00014 2.06918 A73 2.07585 0.00001 0.00000 0.00003 0.00003 2.07588 A74 2.13829 -0.00008 0.00000 -0.00017 -0.00017 2.13812 A75 2.06206 0.00008 0.00000 0.00018 0.00018 2.06224 A76 2.10213 -0.00006 0.00000 -0.00014 -0.00014 2.10199 A77 2.11900 -0.00002 0.00000 -0.00004 -0.00004 2.11896 A78 2.08148 -0.00003 0.00000 -0.00007 -0.00007 2.08141 A79 2.11840 0.00004 0.00000 0.00008 0.00008 2.11849 A80 2.08330 -0.00001 0.00000 -0.00002 -0.00002 2.08329 A81 2.08363 -0.00002 0.00000 -0.00005 -0.00005 2.08358 A82 2.05183 0.00003 0.00000 0.00007 0.00007 2.05190 A83 2.14768 -0.00001 0.00000 -0.00001 -0.00001 2.14767 A84 3.13816 0.00025 0.00000 0.00055 0.00055 3.13871 A85 3.15443 -0.00079 0.00000 -0.00177 -0.00177 3.15265 D1 0.00256 -0.00009 0.00000 -0.00021 -0.00021 0.00235 D2 3.11982 0.00008 0.00000 0.00019 0.00019 3.12001 D3 0.00505 0.00013 0.00000 0.00029 0.00029 0.00534 D4 -3.11453 0.00001 0.00000 0.00003 0.00003 -3.11450 D5 1.25139 0.00009 0.00000 0.00021 0.00021 1.25160 D6 -0.86085 -0.00001 0.00000 -0.00002 -0.00002 -0.86088 D7 -2.95688 -0.00033 0.00000 -0.00073 -0.00073 -2.95761 D8 0.00614 -0.00003 0.00000 -0.00008 -0.00008 0.00607 D9 3.08358 -0.00002 0.00000 -0.00004 -0.00004 3.08355 D10 -0.00539 -0.00011 0.00000 -0.00025 -0.00025 -0.00564 D11 -3.14133 0.00002 0.00000 0.00004 0.00004 -3.14129 D12 -3.07596 -0.00013 0.00000 -0.00030 -0.00030 -3.07625 D13 0.07129 0.00000 0.00000 -0.00001 -0.00001 0.07128 D14 -1.58505 -0.00015 0.00000 -0.00034 -0.00034 -1.58539 D15 2.55533 0.00002 0.00000 0.00004 0.00004 2.55537 D16 0.51025 0.00004 0.00000 0.00009 0.00009 0.51034 D17 1.47846 -0.00013 0.00000 -0.00029 -0.00029 1.47817 D18 -0.66435 0.00004 0.00000 0.00008 0.00008 -0.66426 D19 -2.70943 0.00006 0.00000 0.00014 0.00014 -2.70929 D20 -0.00516 0.00017 0.00000 0.00038 0.00038 -0.00478 D21 3.13190 -0.00003 0.00000 -0.00007 -0.00007 3.13184 D22 0.00210 -0.00023 0.00000 -0.00052 -0.00052 0.00157 D23 -3.13488 -0.00003 0.00000 -0.00007 -0.00007 -3.13495 D24 0.00205 0.00020 0.00000 0.00044 0.00044 0.00249 D25 3.13774 0.00006 0.00000 0.00014 0.00014 3.13788 D26 -0.00944 0.00003 0.00000 0.00007 0.00007 -0.00937 D27 -3.12650 -0.00016 0.00000 -0.00035 -0.00035 -3.12685 D28 0.01363 0.00008 0.00000 0.00017 0.00017 0.01380 D29 -3.13962 0.00010 0.00000 0.00021 0.00021 -3.13940 D30 0.94802 -0.00022 0.00000 -0.00049 -0.00049 0.94752 D31 3.06580 0.00016 0.00000 0.00037 0.00037 3.06617 D32 -1.09910 0.00003 0.00000 0.00006 0.00006 -1.09904 D33 3.07211 -0.00015 0.00000 -0.00034 -0.00034 3.07177 D34 -1.09329 0.00023 0.00000 0.00052 0.00052 -1.09277 D35 1.02500 0.00009 0.00000 0.00021 0.00021 1.02521 D36 -1.11473 -0.00020 0.00000 -0.00044 -0.00044 -1.11518 D37 1.00305 0.00019 0.00000 0.00041 0.00041 1.00347 D38 3.12134 0.00005 0.00000 0.00010 0.00010 3.12144 D39 -1.03677 -0.00015 0.00000 -0.00034 -0.00034 -1.03710 D40 1.09132 0.00010 0.00000 0.00023 0.00023 1.09154 D41 -3.12562 -0.00009 0.00000 -0.00021 -0.00021 -3.12583 D42 3.13559 -0.00031 0.00000 -0.00069 -0.00069 3.13489 D43 -1.01952 -0.00006 0.00000 -0.00013 -0.00013 -1.01965 D44 1.04673 -0.00025 0.00000 -0.00057 -0.00057 1.04616 D45 1.02464 0.00010 0.00000 0.00021 0.00021 1.02485 D46 -3.13047 0.00035 0.00000 0.00078 0.00078 -3.12969 D47 -1.06422 0.00015 0.00000 0.00034 0.00034 -1.06388 D48 -0.02798 0.00021 0.00000 0.00048 0.00048 -0.02750 D49 -3.13965 0.00023 0.00000 0.00051 0.00051 -3.13914 D50 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 D51 -1.06463 0.00001 0.00000 0.00003 0.00003 -1.06460 D52 -2.12370 -0.00027 0.00000 -0.00060 -0.00060 -2.12430 D53 1.04782 -0.00025 0.00000 -0.00057 -0.00057 1.04725 D54 1.00517 0.00002 0.00000 0.00004 0.00004 1.00521 D55 3.10143 0.00005 0.00000 0.00011 0.00011 3.10153 D56 -1.09078 0.00005 0.00000 0.00010 0.00010 -1.09067 D57 -1.13292 -0.00002 0.00000 -0.00004 -0.00004 -1.13296 D58 0.96333 0.00001 0.00000 0.00003 0.00003 0.96336 D59 3.05431 0.00001 0.00000 0.00003 0.00003 3.05434 D60 3.08473 -0.00006 0.00000 -0.00013 -0.00013 3.08461 D61 -1.10220 -0.00003 0.00000 -0.00006 -0.00006 -1.10226 D62 0.98878 -0.00003 0.00000 -0.00006 -0.00006 0.98872 D63 2.38491 -0.00024 0.00000 -0.00054 -0.00054 2.38438 D64 -0.78339 -0.00004 0.00000 -0.00009 -0.00009 -0.78348 D65 -1.75129 -0.00013 0.00000 -0.00029 -0.00029 -1.75158 D66 1.36359 0.00007 0.00000 0.00016 0.00016 1.36375 D67 0.32128 -0.00006 0.00000 -0.00013 -0.00013 0.32116 D68 -2.84702 0.00014 0.00000 0.00031 0.00031 -2.84671 D69 -0.01144 -0.00014 0.00000 -0.00032 -0.00032 -0.01176 D70 -3.14038 -0.00017 0.00000 -0.00037 -0.00037 -3.14075 D71 3.10596 -0.00002 0.00000 -0.00004 -0.00004 3.10592 D72 -0.02298 -0.00004 0.00000 -0.00009 -0.00009 -0.02307 D73 2.85136 -0.00008 0.00000 -0.00018 -0.00018 2.85118 D74 -0.28801 -0.00011 0.00000 -0.00024 -0.00024 -0.28825 D75 -0.30346 -0.00006 0.00000 -0.00013 -0.00013 -0.30359 D76 2.84035 -0.00008 0.00000 -0.00019 -0.00019 2.84016 D77 3.12867 0.00007 0.00000 0.00016 0.00016 3.12882 D78 -0.02849 -0.00002 0.00000 -0.00005 -0.00005 -0.02854 D79 -0.01513 0.00010 0.00000 0.00022 0.00022 -0.01492 D80 3.11089 0.00001 0.00000 0.00001 0.00001 3.11091 D81 -3.13758 0.00008 0.00000 0.00018 0.00018 -3.13740 D82 0.00550 -0.00014 0.00000 -0.00032 -0.00032 0.00518 D83 0.00619 0.00005 0.00000 0.00012 0.00012 0.00631 D84 -3.13391 -0.00017 0.00000 -0.00038 -0.00038 -3.13429 D85 0.01356 -0.00019 0.00000 -0.00043 -0.00043 0.01313 D86 3.14051 -0.00002 0.00000 -0.00004 -0.00004 3.14047 D87 -3.11266 -0.00010 0.00000 -0.00023 -0.00023 -3.11290 D88 0.01429 0.00007 0.00000 0.00016 0.00016 0.01444 D89 3.13247 0.00022 0.00000 0.00049 0.00049 3.13296 D90 -0.00300 0.00013 0.00000 0.00030 0.00030 -0.00270 D91 0.00548 0.00004 0.00000 0.00010 0.00010 0.00558 D92 -3.12999 -0.00004 0.00000 -0.00009 -0.00009 -3.13007 D93 -3.14127 -0.00007 0.00000 -0.00015 -0.00015 -3.14143 D94 -0.00033 0.00002 0.00000 0.00005 0.00005 -0.00028 D95 -0.00581 0.00001 0.00000 0.00003 0.00003 -0.00578 D96 3.13513 0.00011 0.00000 0.00024 0.00024 3.13537 D97 0.00415 -0.00011 0.00000 -0.00024 -0.00024 0.00391 D98 -3.13894 0.00011 0.00000 0.00026 0.00026 -3.13868 D99 -3.13678 -0.00020 0.00000 -0.00045 -0.00045 -3.13724 D100 0.00331 0.00002 0.00000 0.00005 0.00005 0.00336 D101 -3.11370 0.00005 0.00000 0.00011 0.00011 -3.11359 D102 0.02602 -0.00004 0.00000 -0.00009 -0.00009 0.02594 D103 -0.00045 0.00004 0.00000 0.00009 0.00009 -0.00037 D104 3.13927 -0.00005 0.00000 -0.00012 -0.00012 3.13916 D105 -0.01940 -0.00005 0.00000 -0.00012 -0.00012 -0.01952 D106 3.11189 -0.00003 0.00000 -0.00007 -0.00007 3.11181 D107 -3.13197 -0.00004 0.00000 -0.00009 -0.00009 -3.13206 D108 -0.00068 -0.00002 0.00000 -0.00004 -0.00004 -0.00072 D109 -3.13936 -0.00013 0.00000 -0.00028 -0.00028 -3.13964 D110 0.00115 -0.00002 0.00000 -0.00005 -0.00005 0.00109 D111 0.00411 -0.00003 0.00000 -0.00008 -0.00008 0.00403 D112 -3.13856 0.00007 0.00000 0.00015 0.00015 -3.13841 D113 3.13982 0.00009 0.00000 0.00020 0.00020 3.14002 D114 -0.00179 0.00007 0.00000 0.00016 0.00016 -0.00163 D115 -0.00069 -0.00001 0.00000 -0.00003 -0.00003 -0.00071 D116 3.14088 -0.00003 0.00000 -0.00007 -0.00007 3.14082 D117 -0.00044 0.00003 0.00000 0.00007 0.00007 -0.00037 D118 3.14062 0.00001 0.00000 0.00003 0.00003 3.14065 D119 3.14118 0.00005 0.00000 0.00011 0.00011 3.14129 D120 -0.00095 0.00003 0.00000 0.00007 0.00007 -0.00088 D121 3.13260 0.00000 0.00000 0.00001 0.00001 3.13261 D122 0.00114 -0.00002 0.00000 -0.00004 -0.00004 0.00110 D123 -0.00847 0.00002 0.00000 0.00005 0.00005 -0.00842 D124 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 Item Value Threshold Converged? Maximum Force 0.022328 0.000002 NO RMS Force 0.001390 0.000001 NO Maximum Displacement 0.032357 0.000006 NO RMS Displacement 0.003370 0.000004 NO Predicted change in Energy=-7.330505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994810 7.916794 6.671698 2 9 0 -2.005880 10.824630 2.840894 3 9 0 2.386951 9.448950 -0.019411 4 8 0 1.073496 8.400261 4.465265 5 7 0 1.126853 11.170809 5.087278 6 7 0 2.156688 10.902344 5.921581 7 7 0 2.721891 12.537005 4.464371 8 7 0 -0.506844 7.370985 6.491716 9 7 0 3.769724 4.283983 11.976202 10 6 0 3.083565 11.747352 5.510265 11 6 0 1.484113 12.140908 4.227554 12 6 0 -0.098792 10.403581 5.144600 13 6 0 -0.062937 9.178560 4.191393 14 6 0 -1.362650 8.327267 4.374580 15 6 0 -1.369411 7.108519 3.439841 16 6 0 -1.494570 7.867321 5.803045 17 6 0 -2.211541 7.226487 8.036318 18 6 0 -0.890143 7.009227 7.766892 19 6 0 2.995668 4.746481 11.274158 20 6 0 0.109654 6.430875 8.683859 21 6 0 -0.124226 6.369205 10.063063 22 6 0 0.814242 5.810481 10.915423 23 6 0 2.015640 5.316592 10.394164 24 6 0 2.266397 5.383689 9.019334 25 6 0 1.315910 5.935639 8.174866 26 6 0 0.059012 9.656891 2.747715 27 6 0 1.178870 9.322974 1.988406 28 6 0 1.296645 9.789481 0.689218 29 6 0 0.334849 10.590215 0.095878 30 6 0 -0.787223 10.930982 0.842992 31 6 0 -0.903769 10.462925 2.140419 32 1 0 4.053568 11.799361 5.984000 33 1 0 0.820883 12.522788 3.464804 34 1 0 0.912939 7.960977 5.319296 35 1 0 -2.219661 8.961626 4.137496 36 1 0 -2.762167 7.004169 8.938117 37 1 0 -1.039635 6.772933 10.481380 38 1 0 0.626836 5.767092 11.982106 39 1 0 3.200190 5.005638 8.619174 40 1 0 1.505358 5.986877 7.109286 41 1 0 1.952580 8.701733 2.418896 42 1 0 0.461539 10.936867 -0.922449 43 1 0 -1.571088 11.555148 0.430974 44 1 0 -0.936323 11.057795 4.900243 45 1 0 -0.206513 10.065927 6.175717 46 1 0 -0.487805 6.490506 3.621741 47 1 0 -2.263878 6.505028 3.610513 48 1 0 -1.363557 7.427128 2.395089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.910046 0.000000 3 F 8.722488 5.419484 0.000000 4 O 4.653300 4.242488 4.789283 0.000000 5 N 5.485171 3.870413 5.534521 2.840014 0.000000 6 N 6.001177 5.179155 6.120520 3.091049 1.352293 7 N 7.674589 5.283912 5.454592 4.453073 2.190583 8 N 2.553484 5.244356 7.422045 2.768281 4.368074 9 N 9.332417 12.632954 13.133304 8.979285 10.093087 10 C 7.277963 5.820602 6.028701 4.041710 2.083277 11 C 6.624027 3.979380 5.108665 3.770617 1.344565 12 C 4.111333 3.020154 5.810099 2.418479 1.447110 13 C 4.042257 2.882434 4.879133 1.404363 2.487422 14 C 2.847663 3.000460 5.884287 2.438926 3.845945 15 C 3.706768 3.817500 5.617321 2.947523 5.044560 16 C 1.734280 4.216805 7.174172 2.944255 4.277523 17 C 1.718203 6.323081 9.538356 4.992157 5.949738 18 C 2.540227 6.329899 8.793071 4.085534 5.344844 19 C 8.192640 11.536001 12.248610 7.962781 9.112735 20 C 3.986784 7.610573 9.489034 4.754367 6.036312 21 C 4.704959 8.692017 10.837302 6.074131 7.027021 22 C 6.079033 9.914273 11.631099 6.955480 7.924526 23 C 6.761836 10.176591 11.209675 6.748963 7.951405 24 C 6.293514 9.275198 9.911598 5.591266 7.088750 25 C 4.976625 7.961644 8.979792 4.460299 6.080785 26 C 5.267961 2.374042 3.622088 2.357600 2.984257 27 C 6.428855 3.622753 2.346627 2.645248 3.608353 28 C 7.596947 4.075281 1.344204 4.029672 4.613006 29 C 7.840613 3.615118 2.350936 4.942979 5.087085 30 C 6.923336 2.342658 3.607705 4.794547 4.662099 31 C 5.602475 1.355044 4.064708 3.683621 3.648082 32 H 8.076316 6.895370 6.659053 4.768780 3.124876 33 H 6.786668 3.356128 4.903142 4.249701 2.133984 34 H 4.135389 4.781473 5.734855 0.973713 3.225308 35 H 2.848633 2.279838 6.224005 3.356702 4.120890 36 H 2.454315 7.234917 10.617329 6.055393 6.878541 37 H 4.432246 8.702120 11.365261 6.580817 7.289123 38 H 6.777756 10.773655 12.676376 7.977217 8.774328 39 H 7.116567 9.713514 9.748309 5.770724 7.401510 40 H 4.916053 7.345190 7.973799 3.605797 5.577179 41 H 6.571083 4.511561 2.586958 2.247510 3.728059 42 H 8.873458 4.501500 2.595494 5.986345 6.050966 43 H 7.362828 2.555468 4.506106 5.763909 5.395162 44 H 4.152265 2.332218 6.151059 3.360218 2.074716 45 H 3.555190 3.864505 6.744355 2.708968 2.045318 46 H 4.197810 4.658208 5.502236 2.606983 5.163347 47 H 3.449376 4.395206 6.593424 3.931993 5.953772 48 H 4.603275 3.486308 4.897335 3.342431 5.240722 6 7 8 9 10 6 N 0.000000 7 N 2.261644 0.000000 8 N 4.459815 6.420484 0.000000 9 N 9.113892 11.208833 7.609087 0.000000 10 C 1.319970 1.359505 5.745160 9.898537 0.000000 11 C 2.203662 1.321011 5.642916 11.269288 2.087698 12 C 2.437140 3.601453 3.343331 9.954179 3.473733 13 C 3.300261 4.371378 2.959030 9.962400 4.270666 14 C 4.627092 5.866297 2.475711 10.023675 5.723250 15 C 5.743303 6.874364 3.182272 10.356552 6.755326 16 C 4.749431 6.432459 1.302390 8.869102 6.008300 17 C 6.088141 8.080789 2.304923 7.743161 7.406572 18 C 5.276809 7.383073 1.379805 6.845408 6.582746 19 C 8.200526 10.350866 6.482852 1.142774 9.068759 20 C 5.640441 7.868462 2.463609 5.370733 6.868827 21 C 6.550098 8.802698 3.728871 4.813637 7.742245 22 C 7.257251 9.513219 4.873359 3.491464 8.343381 23 C 7.157131 9.369931 5.080607 2.577971 8.145405 24 C 6.329586 8.492649 4.246064 3.494627 7.312833 25 C 5.518366 7.702116 2.866294 4.816568 6.633304 26 C 4.003102 4.281693 4.423020 11.304977 4.598873 27 C 4.349760 4.340658 5.189575 11.483032 4.680701 28 C 5.418096 4.881803 6.539929 12.799321 5.501712 29 C 6.111902 5.345250 7.209620 13.881967 6.181423 30 C 5.870221 5.292219 6.682833 13.743970 6.118242 31 C 4.884329 4.779955 5.352702 12.520522 5.376285 32 H 2.099211 2.150989 6.376961 9.616026 1.080757 33 H 3.232022 2.147828 6.120958 12.207271 3.147211 34 H 3.249816 4.994321 1.933504 8.123786 4.368606 35 H 5.108991 6.108119 3.317565 10.917802 6.145647 36 H 6.963504 8.983405 3.347524 7.700323 8.271671 37 H 6.932552 9.142100 4.069269 5.617766 8.152153 38 H 8.089575 10.331376 5.831132 3.475254 9.147883 39 H 6.567880 8.614677 4.884982 3.480631 7.424933 40 H 5.098695 7.167964 2.519147 5.631525 6.183096 41 H 4.141637 4.414196 4.940396 10.684597 4.484583 42 H 7.050920 6.057018 8.283907 14.885568 6.993690 43 H 6.668526 5.971767 7.441265 14.652181 6.892164 44 H 3.260983 3.969959 4.038540 10.867410 4.123968 45 H 2.519702 4.196484 2.729975 9.104228 3.754281 46 H 5.634441 6.897270 3.002059 9.632877 6.629904 47 H 6.649724 7.872212 3.484017 10.550930 7.725682 48 H 6.074982 6.861754 4.185625 11.314930 6.938699 11 12 13 14 15 11 C 0.000000 12 C 2.522869 0.000000 13 C 3.342182 1.552600 0.000000 14 C 4.761254 2.549774 1.564452 0.000000 15 C 5.838496 3.921493 2.560620 1.535945 0.000000 16 C 5.442267 2.968898 2.523160 1.506474 2.485192 17 C 7.232985 4.787449 4.817731 3.916715 4.674473 18 C 6.670694 4.361684 4.263152 3.669915 4.354645 19 C 10.325550 8.896625 8.897412 8.911854 9.274140 20 C 7.372400 5.324678 5.268948 4.932938 5.490589 21 C 8.363760 6.361455 6.509434 6.142194 6.779686 22 C 9.233127 7.431864 7.571392 7.338645 7.895415 23 C 9.213083 7.609613 7.596687 7.530764 7.939282 24 C 8.320645 6.768086 6.567789 6.588503 6.879308 25 C 7.356285 5.580896 5.318440 5.228455 5.568398 26 C 3.223535 2.515454 1.525739 2.536871 3.002271 27 C 3.612161 3.572351 2.533001 3.625546 3.674808 28 C 4.252549 4.709011 3.806168 4.774076 4.675611 29 C 4.560285 5.070747 4.350201 5.129301 5.119453 30 C 4.251840 4.388157 3.848033 4.425218 4.657659 31 C 3.587998 3.110725 2.561852 3.124593 3.627308 32 H 3.131111 4.460368 5.198812 6.631824 7.608248 33 H 1.080505 2.856319 3.534534 4.816421 5.840575 34 H 4.357748 2.649609 1.925359 2.490976 3.077037 35 H 4.881996 2.755282 2.168277 1.092286 2.154914 36 H 8.161274 5.748073 5.877517 4.953293 5.672891 37 H 8.619443 6.522883 6.804771 6.309778 7.057240 38 H 10.074401 8.293073 8.532825 8.269644 8.874386 39 H 8.552388 7.217599 6.904094 7.061821 7.220032 40 H 6.795361 5.093187 4.600053 4.602338 4.794498 41 H 3.913902 3.812332 2.726063 3.867257 3.823126 42 H 5.386826 6.116163 5.433056 6.180306 6.085901 43 H 4.908297 5.070704 4.697174 5.100460 5.372752 44 H 2.735718 1.090488 2.190159 2.813159 4.232862 45 H 3.310453 1.090328 2.178434 2.757479 4.193282 46 H 6.015190 4.216940 2.780404 2.169288 1.091906 47 H 6.796419 4.715902 3.511315 2.171765 1.092429 48 H 5.804040 4.244846 2.825922 2.174542 1.092269 16 17 18 19 20 16 C 0.000000 17 C 2.431507 0.000000 18 C 2.226736 1.365974 0.000000 19 C 7.735306 6.614308 5.702671 0.000000 20 C 3.596666 2.537766 1.474759 4.227991 0.000000 21 C 4.719105 3.033070 2.503729 3.719371 1.400252 22 C 5.974749 4.410180 3.775602 2.453447 2.420994 23 C 6.317134 5.203480 4.267452 1.435225 2.792768 24 C 5.536950 4.941068 3.764934 2.453998 2.420884 25 C 4.154001 3.758776 2.487107 3.720389 1.399781 26 C 3.866680 6.247527 5.753535 10.268219 6.756298 27 C 4.880335 7.243437 6.559355 10.510482 7.371334 28 C 6.134883 8.535583 7.912352 11.847341 8.752341 29 C 6.582756 8.991627 8.553861 12.891204 9.544855 30 C 5.872689 8.215588 7.958086 12.703052 9.084853 31 C 4.527806 6.851746 6.601925 11.458993 7.752488 32 H 6.802610 8.023389 7.110862 8.879642 7.187791 33 H 5.701058 7.625296 7.199647 11.233283 8.053309 34 H 2.457413 4.205242 3.185538 7.080334 3.782429 35 H 2.120687 4.267504 4.330358 9.792807 5.700863 36 H 3.490059 1.079748 2.208227 6.611120 2.939501 37 H 4.826124 2.749073 2.728851 4.584613 2.160775 38 H 6.862371 5.074984 4.648888 2.674734 3.403898 39 H 6.177426 5.878667 4.633743 2.675432 3.403953 40 H 3.773844 4.026333 2.686274 4.594101 2.150442 41 H 4.902198 7.146446 6.288618 9.754369 6.913967 42 H 7.647269 10.058418 9.631097 13.910424 10.616447 43 H 6.516522 8.774323 8.657065 13.593670 9.858661 44 H 3.362411 5.112735 4.960918 9.793877 6.067801 45 H 2.575236 3.942638 3.513204 8.033964 4.427680 46 H 2.768986 4.795980 4.196811 8.586949 5.097603 47 H 2.693487 4.484528 4.406455 9.459744 5.601606 48 H 3.438764 5.708134 5.408791 10.248247 6.535404 21 22 23 24 25 21 C 0.000000 22 C 1.385429 0.000000 23 C 2.407624 1.399641 0.000000 24 C 2.788492 2.426120 1.399121 0.000000 25 C 2.413971 2.788904 2.407930 1.386074 0.000000 26 C 8.022267 9.059620 9.007485 7.903544 6.699364 27 C 8.696143 9.600115 9.349228 8.132320 7.054439 28 C 10.078994 10.983643 10.710260 9.473238 8.419465 29 C 10.833856 11.837999 11.691487 10.510321 9.375372 30 C 10.308204 11.412190 11.428136 10.341644 9.117729 31 C 8.951788 10.079558 10.155393 9.119652 7.863704 32 H 7.973663 8.407071 8.101172 7.319021 6.832123 33 H 9.071760 10.028302 10.068403 9.160188 8.112969 34 H 5.110066 5.995916 5.827779 4.707923 3.524012 35 H 6.798812 8.066882 8.388681 7.533837 6.160943 36 H 2.937246 4.257386 5.272137 5.283844 4.284275 37 H 1.084416 2.133441 3.385741 3.872651 3.401420 38 H 2.146943 1.083890 2.157148 3.407812 3.872765 39 H 3.872451 3.407826 2.156488 1.083984 2.147749 40 H 3.395072 3.872394 3.391179 2.142731 1.083501 41 H 8.257548 9.046885 8.664183 7.394165 6.417773 42 H 11.911680 12.905016 12.730611 11.529715 10.416495 43 H 11.034698 12.190762 12.290215 11.250472 9.994074 44 H 7.021188 8.171975 8.476949 7.708424 6.483224 45 H 5.365071 6.451014 6.729744 6.010390 4.834630 46 H 6.452715 7.440132 7.315123 6.159925 4.928713 47 H 6.799408 7.957319 8.108303 7.143957 5.828584 48 H 7.839194 8.941613 8.936360 7.825140 6.542927 26 27 28 29 30 26 C 0.000000 27 C 1.393604 0.000000 28 C 2.405561 1.385420 0.000000 29 C 2.824786 2.428978 1.385019 0.000000 30 C 2.442823 2.786249 2.381003 1.390449 0.000000 31 C 1.394792 2.379071 2.720538 2.393852 1.384188 32 H 5.569578 5.510095 6.298806 7.068301 7.114583 33 H 3.050906 3.542134 3.924435 3.914171 3.463200 34 H 3.196615 3.608405 4.992822 5.876323 5.634605 35 H 2.758122 4.037224 4.994033 5.050990 4.096827 36 H 7.301854 8.319081 9.606052 10.031771 9.211477 37 H 8.326693 9.140847 10.509243 11.149865 10.500076 38 H 10.036282 10.621822 12.006564 12.830830 12.359012 39 H 8.122512 8.166530 9.454779 10.585096 10.558322 40 H 5.880835 6.120421 7.464625 8.470461 8.304609 41 H 2.146171 1.081615 2.145981 3.402915 3.867757 42 H 3.907744 3.404745 2.147409 1.083147 2.162458 43 H 3.409970 3.869169 3.377597 2.162402 1.083415 44 H 2.754379 3.995302 4.932291 4.991637 4.061970 45 H 3.462515 4.472677 5.695399 6.126369 5.433553 46 H 3.330004 3.669941 4.761007 5.469560 5.246801 47 H 4.009299 4.735458 5.656758 5.982875 5.424827 48 H 2.668313 3.197430 3.945552 4.263341 3.875327 31 32 33 34 35 31 C 0.000000 32 H 6.413607 0.000000 33 H 2.995239 4.161723 0.000000 34 H 4.434572 5.003856 4.925214 0.000000 35 H 2.823789 7.128514 4.730676 3.494443 0.000000 36 H 7.850180 8.841658 8.558654 5.245736 5.212669 37 H 9.121739 8.451752 9.260383 5.645449 6.813788 38 H 11.011467 9.171043 10.872972 7.020543 8.935632 39 H 9.412690 7.336693 9.419988 4.985453 8.069081 40 H 7.108342 6.445511 7.514578 2.729852 5.617512 41 H 3.367206 5.169082 4.120088 3.168895 4.519816 42 H 3.386716 7.832343 4.678917 6.929579 6.057512 43 H 2.135526 7.907749 3.982710 6.556230 4.570045 44 H 2.823395 5.159792 2.700826 3.631206 2.573454 45 H 4.114292 4.603241 3.800099 2.533267 3.070276 46 H 4.259983 7.374840 6.174603 2.646896 3.061334 47 H 4.435767 8.577500 6.763906 3.889973 2.512875 48 H 3.080962 7.832110 5.646399 3.744117 2.474587 36 37 38 39 40 36 H 0.000000 37 H 2.324273 0.000000 38 H 4.720336 2.457849 0.000000 39 H 6.296471 4.956537 4.302474 0.000000 40 H 4.753027 4.297195 4.956257 2.472863 0.000000 41 H 8.222579 8.813471 10.090823 7.325373 5.437850 42 H 11.094555 12.232709 13.902570 11.563834 9.492140 43 H 9.721192 11.142831 13.105767 11.519887 9.223341 44 H 6.005832 7.037030 8.977070 8.220084 6.046146 45 H 4.851452 5.484217 7.272456 6.571349 4.521139 46 H 5.805206 6.887592 8.465309 6.385959 4.048371 47 H 5.374085 6.984221 8.887314 7.562466 5.168851 48 H 6.704194 8.119174 9.931177 8.088920 5.703389 41 42 43 44 45 41 H 0.000000 42 H 4.287612 0.000000 43 H 4.950763 2.519047 0.000000 44 H 4.478155 5.989356 4.541438 0.000000 45 H 4.542732 7.182533 6.089492 1.772923 0.000000 46 H 3.505972 6.428145 6.083182 4.764018 4.402903 47 H 4.901427 6.900496 6.007757 4.914620 4.846960 48 H 3.552739 5.162878 4.576175 4.431712 4.753437 46 47 48 46 H 0.000000 47 H 1.776168 0.000000 48 H 1.774507 1.771469 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320535 0.0729396 0.0654850 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.3429912480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.3005590632 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000908 0.000335 -0.000330 Rot= 1.000000 -0.000003 0.000030 -0.000017 Ang= 0.00 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 1277 221. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3644 3574. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99387712 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000231139 0.000280019 0.000067198 2 9 -0.000028840 -0.000033628 -0.000020042 3 9 0.000045695 0.000119295 0.000041860 4 8 0.000177799 0.000263511 -0.000183571 5 7 0.000068499 -0.000075628 -0.000015720 6 7 -0.000104347 0.000143631 0.000114097 7 7 -0.000202940 0.000197625 0.000309462 8 7 0.000082145 -0.000003800 0.000034857 9 7 0.029637648 -0.017210941 0.026627759 10 6 0.000120006 -0.000188736 -0.000263052 11 6 0.000237131 -0.000043513 -0.000220327 12 6 0.000058263 0.000394457 -0.000075910 13 6 -0.000033241 -0.001359042 0.000213992 14 6 0.000121493 -0.000024620 -0.000102881 15 6 -0.000092604 0.000172005 -0.000021968 16 6 -0.000555952 -0.000173091 -0.000078771 17 6 -0.000001130 -0.000227265 0.000026746 18 6 0.000033586 0.000124267 -0.000085326 19 6 -0.029313815 0.016493014 -0.026063319 20 6 0.000132802 0.000047182 0.000124041 21 6 -0.000269225 -0.000306858 -0.000301433 22 6 0.000513423 0.000261052 -0.000044109 23 6 -0.000463326 0.000636445 -0.000724498 24 6 -0.000012229 0.000077951 0.000453334 25 6 -0.000058772 0.000477487 0.000009279 26 6 0.000008005 0.000460277 0.000144925 27 6 -0.000076172 -0.000115816 -0.000142033 28 6 -0.000020429 -0.000171443 -0.000098837 29 6 -0.000030838 0.000009342 0.000087907 30 6 0.000006863 0.000036857 -0.000048664 31 6 0.000047120 0.000072741 0.000018240 32 1 -0.000011344 -0.000030048 0.000018390 33 1 -0.000059021 -0.000086345 0.000016758 34 1 -0.000000657 0.000108176 0.000079579 35 1 0.000055464 0.000103166 0.000077976 36 1 -0.000059018 -0.000012824 -0.000048514 37 1 0.000001399 -0.000019461 0.000057809 38 1 0.000004024 -0.000033049 0.000009821 39 1 -0.000064568 -0.000154255 -0.000038140 40 1 -0.000055959 -0.000232883 -0.000033188 41 1 -0.000001195 0.000048519 0.000075619 42 1 0.000023806 0.000013276 0.000000968 43 1 -0.000012522 -0.000009187 0.000009963 44 1 -0.000106580 -0.000152145 0.000012598 45 1 0.000002508 0.000144612 0.000044890 46 1 0.000016003 0.000000267 -0.000014699 47 1 0.000005928 -0.000025138 -0.000051483 48 1 0.000003973 0.000004547 -0.000001581 ------------------------------------------------------------------- Cartesian Forces: Max 0.029637648 RMS 0.005069193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043398864 RMS 0.002693996 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315449 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000180 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 3.27731 -0.00016 0.00000 -0.00018 -0.00018 3.27713 R2 3.24693 0.00002 0.00000 0.00003 0.00003 3.24696 R3 2.56066 0.00000 0.00000 0.00000 0.00000 2.56067 R4 2.54018 -0.00001 0.00000 -0.00002 -0.00002 2.54016 R5 2.65386 -0.00008 0.00000 -0.00010 -0.00010 2.65377 R6 1.84005 0.00002 0.00000 0.00002 0.00002 1.84008 R7 2.55546 -0.00006 0.00000 -0.00007 -0.00007 2.55540 R8 2.54086 0.00001 0.00000 0.00001 0.00001 2.54087 R9 2.73464 -0.00001 0.00000 -0.00001 -0.00001 2.73463 R10 2.49438 -0.00002 0.00000 -0.00002 -0.00002 2.49436 R11 2.56909 -0.00003 0.00000 -0.00003 -0.00003 2.56906 R12 2.49635 -0.00006 0.00000 -0.00007 -0.00007 2.49628 R13 2.46116 0.00009 0.00000 0.00011 0.00011 2.46127 R14 2.60745 -0.00003 0.00000 -0.00003 -0.00003 2.60742 R15 2.15953 0.04340 0.00000 0.05000 0.05000 2.20953 R16 2.04233 0.00000 0.00000 -0.00001 -0.00001 2.04233 R17 2.04186 -0.00001 0.00000 -0.00001 -0.00001 2.04185 R18 2.93399 0.00021 0.00000 0.00024 0.00024 2.93422 R19 2.06072 -0.00001 0.00000 -0.00001 -0.00001 2.06071 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95639 -0.00007 0.00000 -0.00008 -0.00008 2.95631 R22 2.88323 0.00007 0.00000 0.00008 0.00008 2.88331 R23 2.90252 -0.00006 0.00000 -0.00007 -0.00007 2.90245 R24 2.84682 0.00001 0.00000 0.00001 0.00001 2.84683 R25 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R26 2.06340 0.00001 0.00000 0.00001 0.00001 2.06342 R27 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R28 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R29 2.58132 0.00002 0.00000 0.00002 0.00002 2.58134 R30 2.04043 -0.00001 0.00000 -0.00001 -0.00001 2.04042 R31 2.78689 0.00007 0.00000 0.00008 0.00008 2.78697 R32 2.71218 0.00085 0.00000 0.00098 0.00098 2.71316 R33 2.64609 -0.00012 0.00000 -0.00013 -0.00013 2.64596 R34 2.64520 -0.00013 0.00000 -0.00015 -0.00015 2.64505 R35 2.61808 0.00016 0.00000 0.00018 0.00018 2.61826 R36 2.04925 0.00001 0.00000 0.00002 0.00002 2.04927 R37 2.64494 -0.00028 0.00000 -0.00032 -0.00032 2.64462 R38 2.04826 0.00001 0.00000 0.00001 0.00001 2.04827 R39 2.64396 -0.00032 0.00000 -0.00037 -0.00037 2.64359 R40 2.61930 0.00015 0.00000 0.00018 0.00018 2.61948 R41 2.04843 0.00001 0.00000 0.00001 0.00001 2.04845 R42 2.04752 0.00001 0.00000 0.00001 0.00001 2.04753 R43 2.63353 0.00001 0.00000 0.00001 0.00001 2.63354 R44 2.63577 0.00002 0.00000 0.00002 0.00002 2.63580 R45 2.61806 0.00000 0.00000 0.00000 0.00000 2.61806 R46 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R47 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R48 2.62757 -0.00001 0.00000 -0.00001 -0.00001 2.62755 R49 2.04685 0.00001 0.00000 0.00001 0.00001 2.04686 R50 2.61574 0.00001 0.00000 0.00001 0.00001 2.61575 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56279 0.00004 0.00000 0.00005 0.00005 1.56284 A2 1.86255 -0.00010 0.00000 -0.00011 -0.00011 1.86244 A3 1.91280 0.00002 0.00000 0.00002 0.00002 1.91281 A4 2.11216 -0.00002 0.00000 -0.00003 -0.00003 2.11214 A5 2.25608 0.00001 0.00000 0.00001 0.00001 2.25609 A6 1.78791 -0.00001 0.00000 -0.00001 -0.00001 1.78790 A7 1.78547 0.00001 0.00000 0.00002 0.00002 1.78548 A8 1.95834 0.00001 0.00000 0.00002 0.00002 1.95836 A9 2.00949 0.00000 0.00000 0.00000 0.00000 2.00949 A10 2.12287 -0.00004 0.00000 -0.00004 -0.00004 2.12283 A11 2.15082 0.00004 0.00000 0.00004 0.00004 2.15086 A12 1.92909 -0.00002 0.00000 -0.00002 -0.00002 1.92907 A13 2.14513 -0.00010 0.00000 -0.00011 -0.00011 2.14501 A14 2.20895 0.00011 0.00000 0.00013 0.00013 2.20908 A15 1.95459 -0.00004 0.00000 -0.00004 -0.00004 1.95455 A16 1.90027 0.00015 0.00000 0.00017 0.00017 1.90044 A17 1.86014 -0.00008 0.00000 -0.00009 -0.00009 1.86005 A18 1.93212 -0.00016 0.00000 -0.00018 -0.00018 1.93194 A19 1.91616 0.00018 0.00000 0.00021 0.00021 1.91637 A20 1.89845 -0.00005 0.00000 -0.00006 -0.00006 1.89839 A21 1.91371 0.00000 0.00000 0.00000 0.00000 1.91371 A22 1.92610 0.00028 0.00000 0.00032 0.00032 1.92642 A23 1.86878 -0.00001 0.00000 -0.00001 -0.00001 1.86877 A24 1.91587 -0.00006 0.00000 -0.00007 -0.00007 1.91580 A25 1.91283 -0.00030 0.00000 -0.00034 -0.00034 1.91249 A26 1.92601 0.00009 0.00000 0.00010 0.00010 1.92612 A27 1.94354 0.00002 0.00000 0.00002 0.00002 1.94356 A28 1.92828 -0.00009 0.00000 -0.00011 -0.00011 1.92817 A29 1.88641 -0.00006 0.00000 -0.00007 -0.00007 1.88633 A30 1.91178 0.00020 0.00000 0.00023 0.00023 1.91202 A31 1.90210 -0.00001 0.00000 -0.00001 -0.00001 1.90209 A32 1.89064 -0.00006 0.00000 -0.00007 -0.00007 1.89058 A33 1.92215 0.00000 0.00000 0.00000 0.00000 1.92215 A34 1.92503 0.00009 0.00000 0.00010 0.00010 1.92513 A35 1.92903 -0.00002 0.00000 -0.00003 -0.00003 1.92900 A36 1.89905 -0.00002 0.00000 -0.00003 -0.00003 1.89902 A37 1.89664 -0.00001 0.00000 -0.00001 -0.00001 1.89664 A38 1.89122 -0.00003 0.00000 -0.00004 -0.00004 1.89118 A39 1.98458 -0.00001 0.00000 -0.00002 -0.00002 1.98456 A40 2.14358 0.00018 0.00000 0.00021 0.00021 2.14379 A41 2.15476 -0.00016 0.00000 -0.00019 -0.00019 2.15457 A42 1.92649 -0.00002 0.00000 -0.00003 -0.00003 1.92646 A43 2.11014 -0.00005 0.00000 -0.00006 -0.00006 2.11008 A44 2.24632 0.00008 0.00000 0.00009 0.00009 2.24641 A45 1.99250 -0.00002 0.00000 -0.00002 -0.00002 1.99247 A46 2.08188 0.00003 0.00000 0.00004 0.00004 2.08191 A47 2.20875 -0.00001 0.00000 -0.00001 -0.00001 2.20873 A48 2.11351 0.00003 0.00000 0.00004 0.00004 2.11355 A49 2.09078 0.00005 0.00000 0.00006 0.00006 2.09084 A50 2.07889 -0.00009 0.00000 -0.00010 -0.00010 2.07879 A51 2.10668 -0.00001 0.00000 -0.00001 -0.00001 2.10667 A52 2.09966 0.00006 0.00000 0.00007 0.00007 2.09974 A53 2.07674 -0.00005 0.00000 -0.00006 -0.00006 2.07667 A54 2.08820 0.00008 0.00000 0.00009 0.00009 2.08829 A55 2.09959 -0.00002 0.00000 -0.00002 -0.00002 2.09956 A56 2.09532 -0.00006 0.00000 -0.00007 -0.00007 2.09525 A57 2.09202 -0.00002 0.00000 -0.00002 -0.00002 2.09200 A58 2.09343 0.00008 0.00000 0.00009 0.00009 2.09352 A59 2.09772 -0.00006 0.00000 -0.00007 -0.00007 2.09765 A60 2.08848 0.00008 0.00000 0.00009 0.00009 2.08858 A61 2.09487 -0.00003 0.00000 -0.00003 -0.00003 2.09484 A62 2.09983 -0.00005 0.00000 -0.00006 -0.00006 2.09977 A63 2.10631 0.00000 0.00000 0.00000 0.00000 2.10631 A64 2.08467 0.00005 0.00000 0.00006 0.00006 2.08472 A65 2.09221 -0.00005 0.00000 -0.00005 -0.00005 2.09215 A66 2.09978 -0.00005 0.00000 -0.00005 -0.00005 2.09973 A67 2.13884 0.00006 0.00000 0.00006 0.00006 2.13891 A68 2.04420 -0.00001 0.00000 -0.00001 -0.00001 2.04418 A69 2.09274 0.00003 0.00000 0.00003 0.00003 2.09278 A70 2.08930 -0.00008 0.00000 -0.00009 -0.00009 2.08921 A71 2.10114 0.00005 0.00000 0.00006 0.00006 2.10119 A72 2.06918 0.00004 0.00000 0.00004 0.00004 2.06923 A73 2.07588 0.00001 0.00000 0.00001 0.00001 2.07589 A74 2.13812 -0.00004 0.00000 -0.00005 -0.00005 2.13807 A75 2.06224 0.00004 0.00000 0.00005 0.00005 2.06229 A76 2.10199 -0.00004 0.00000 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0.00000 0.00008 0.00008 0.01388 D29 -3.13940 0.00010 0.00000 0.00011 0.00011 -3.13929 D30 0.94752 -0.00017 0.00000 -0.00019 -0.00019 0.94733 D31 3.06617 0.00014 0.00000 0.00016 0.00016 3.06633 D32 -1.09904 0.00002 0.00000 0.00002 0.00002 -1.09902 D33 3.07177 -0.00011 0.00000 -0.00013 -0.00013 3.07164 D34 -1.09277 0.00019 0.00000 0.00022 0.00022 -1.09255 D35 1.02521 0.00007 0.00000 0.00008 0.00008 1.02529 D36 -1.11518 -0.00016 0.00000 -0.00018 -0.00018 -1.11536 D37 1.00347 0.00015 0.00000 0.00017 0.00017 1.00364 D38 3.12144 0.00003 0.00000 0.00003 0.00003 3.12147 D39 -1.03710 -0.00013 0.00000 -0.00015 -0.00015 -1.03725 D40 1.09154 0.00008 0.00000 0.00009 0.00009 1.09163 D41 -3.12583 -0.00009 0.00000 -0.00010 -0.00010 -3.12593 D42 3.13489 -0.00027 0.00000 -0.00031 -0.00031 3.13459 D43 -1.01965 -0.00006 0.00000 -0.00007 -0.00007 -1.01972 D44 1.04616 -0.00022 0.00000 -0.00026 -0.00026 1.04591 D45 1.02485 0.00009 0.00000 0.00010 0.00010 1.02495 D46 -3.12969 0.00029 0.00000 0.00034 0.00034 -3.12935 D47 -1.06388 0.00013 0.00000 0.00015 0.00015 -1.06373 D48 -0.02750 0.00016 0.00000 0.00019 0.00019 -0.02732 D49 -3.13914 0.00018 0.00000 0.00020 0.00020 -3.13894 D50 2.04703 -0.00001 0.00000 -0.00001 -0.00001 2.04703 D51 -1.06460 0.00001 0.00000 0.00001 0.00001 -1.06459 D52 -2.12430 -0.00022 0.00000 -0.00025 -0.00025 -2.12455 D53 1.04725 -0.00021 0.00000 -0.00024 -0.00024 1.04701 D54 1.00521 0.00002 0.00000 0.00002 0.00002 1.00523 D55 3.10153 0.00004 0.00000 0.00005 0.00005 3.10158 D56 -1.09067 0.00005 0.00000 0.00005 0.00005 -1.09062 D57 -1.13296 -0.00001 0.00000 -0.00002 -0.00002 -1.13297 D58 0.96336 0.00001 0.00000 0.00001 0.00001 0.96338 D59 3.05434 0.00001 0.00000 0.00002 0.00002 3.05436 D60 3.08461 -0.00005 0.00000 -0.00006 -0.00006 3.08454 D61 -1.10226 -0.00003 0.00000 -0.00003 -0.00003 -1.10229 D62 0.98872 -0.00003 0.00000 -0.00003 -0.00003 0.98869 D63 2.38438 -0.00022 0.00000 -0.00026 -0.00026 2.38412 D64 -0.78348 -0.00003 0.00000 -0.00004 -0.00004 -0.78352 D65 -1.75158 -0.00013 0.00000 -0.00015 -0.00015 -1.75172 D66 1.36375 0.00006 0.00000 0.00007 0.00007 1.36382 D67 0.32116 -0.00006 0.00000 -0.00007 -0.00007 0.32109 D68 -2.84671 0.00013 0.00000 0.00015 0.00015 -2.84655 D69 -0.01176 -0.00013 0.00000 -0.00015 -0.00015 -0.01191 D70 -3.14075 -0.00016 0.00000 -0.00018 -0.00018 -3.14094 D71 3.10592 -0.00001 0.00000 -0.00002 -0.00002 3.10590 D72 -0.02307 -0.00004 0.00000 -0.00005 -0.00005 -0.02312 D73 2.85118 -0.00009 0.00000 -0.00010 -0.00010 2.85108 D74 -0.28825 -0.00011 0.00000 -0.00013 -0.00013 -0.28837 D75 -0.30359 -0.00006 0.00000 -0.00007 -0.00007 -0.30366 D76 2.84016 -0.00008 0.00000 -0.00009 -0.00009 2.84007 D77 3.12882 0.00007 0.00000 0.00008 0.00008 3.12891 D78 -0.02854 -0.00001 0.00000 -0.00002 -0.00002 -0.02856 D79 -0.01492 0.00009 0.00000 0.00011 0.00011 -0.01481 D80 3.11091 0.00001 0.00000 0.00001 0.00001 3.11091 D81 -3.13740 0.00007 0.00000 0.00008 0.00008 -3.13732 D82 0.00518 -0.00014 0.00000 -0.00016 -0.00016 0.00503 D83 0.00631 0.00005 0.00000 0.00006 0.00006 0.00636 D84 -3.13429 -0.00016 0.00000 -0.00018 -0.00018 -3.13447 D85 0.01313 -0.00018 0.00000 -0.00020 -0.00020 0.01293 D86 3.14047 -0.00002 0.00000 -0.00002 -0.00002 3.14045 D87 -3.11290 -0.00009 0.00000 -0.00011 -0.00011 -3.11300 D88 0.01444 0.00007 0.00000 0.00008 0.00008 0.01452 D89 3.13296 0.00019 0.00000 0.00022 0.00022 3.13318 D90 -0.00270 0.00012 0.00000 0.00014 0.00014 -0.00256 D91 0.00558 0.00004 0.00000 0.00004 0.00004 0.00562 D92 -3.13007 -0.00004 0.00000 -0.00004 -0.00004 -3.13012 D93 -3.14143 -0.00005 0.00000 -0.00006 -0.00006 -3.14149 D94 -0.00028 0.00003 0.00000 0.00004 0.00004 -0.00024 D95 -0.00578 0.00002 0.00000 0.00002 0.00002 -0.00576 D96 3.13537 0.00010 0.00000 0.00012 0.00012 3.13549 D97 0.00391 -0.00010 0.00000 -0.00012 -0.00012 0.00379 D98 -3.13868 0.00010 0.00000 0.00012 0.00012 -3.13856 D99 -3.13724 -0.00019 0.00000 -0.00021 -0.00021 -3.13745 D100 0.00336 0.00002 0.00000 0.00002 0.00002 0.00338 D101 -3.11359 0.00005 0.00000 0.00006 0.00006 -3.11353 D102 0.02594 -0.00004 0.00000 -0.00004 -0.00004 0.02590 D103 -0.00037 0.00004 0.00000 0.00005 0.00005 -0.00032 D104 3.13916 -0.00005 0.00000 -0.00005 -0.00005 3.13910 D105 -0.01952 -0.00005 0.00000 -0.00006 -0.00006 -0.01958 D106 3.11181 -0.00003 0.00000 -0.00004 -0.00004 3.11177 D107 -3.13206 -0.00004 0.00000 -0.00004 -0.00004 -3.13210 D108 -0.00072 -0.00002 0.00000 -0.00002 -0.00002 -0.00074 D109 -3.13964 -0.00012 0.00000 -0.00014 -0.00014 -3.13978 D110 0.00109 -0.00002 0.00000 -0.00003 -0.00003 0.00107 D111 0.00403 -0.00003 0.00000 -0.00003 -0.00003 0.00400 D112 -3.13841 0.00006 0.00000 0.00007 0.00007 -3.13834 D113 3.14002 0.00008 0.00000 0.00009 0.00009 3.14012 D114 -0.00163 0.00007 0.00000 0.00008 0.00008 -0.00156 D115 -0.00071 -0.00001 0.00000 -0.00001 -0.00001 -0.00073 D116 3.14082 -0.00003 0.00000 -0.00003 -0.00003 3.14079 D117 -0.00037 0.00003 0.00000 0.00004 0.00004 -0.00033 D118 3.14065 0.00001 0.00000 0.00001 0.00001 3.14067 D119 3.14129 0.00005 0.00000 0.00005 0.00005 3.14134 D120 -0.00088 0.00003 0.00000 0.00003 0.00003 -0.00084 D121 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D122 0.00110 -0.00001 0.00000 -0.00002 -0.00002 0.00108 D123 -0.00842 0.00002 0.00000 0.00002 0.00002 -0.00840 D124 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 Item Value Threshold Converged? Maximum Force 0.043399 0.000002 NO RMS Force 0.002694 0.000001 NO Maximum Displacement 0.033767 0.000006 NO RMS Displacement 0.003154 0.000004 NO Predicted change in Energy=-2.476320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995399 7.917495 6.671260 2 9 0 -2.005998 10.824776 2.840333 3 9 0 2.387634 9.449808 -0.019142 4 8 0 1.073115 8.400102 4.464920 5 7 0 1.126400 11.170588 5.086945 6 7 0 2.155995 10.902213 5.921515 7 7 0 2.721574 12.536646 4.464230 8 7 0 -0.507649 7.371006 6.491094 9 7 0 3.787593 4.273983 11.992494 10 6 0 3.083022 11.747054 5.510228 11 6 0 1.483905 12.140510 4.227115 12 6 0 -0.099302 10.403452 5.144168 13 6 0 -0.063336 9.178259 4.190982 14 6 0 -1.363219 8.327252 4.373928 15 6 0 -1.370202 7.108667 3.439039 16 6 0 -1.495390 7.867472 5.802429 17 6 0 -2.212190 7.227117 8.035897 18 6 0 -0.890843 7.009576 7.766377 19 6 0 2.995206 4.746606 11.274262 20 6 0 0.108975 6.431265 8.683416 21 6 0 -0.124686 6.370027 10.062603 22 6 0 0.813922 5.811393 10.915024 23 6 0 2.014960 5.317014 10.393856 24 6 0 2.265457 5.383597 9.019151 25 6 0 1.315009 5.935607 8.174523 26 6 0 0.058903 9.656987 2.747416 27 6 0 1.178935 9.323213 1.988288 28 6 0 1.297108 9.790066 0.689264 29 6 0 0.335487 10.591011 0.095922 30 6 0 -0.786785 10.931620 0.842796 31 6 0 -0.903696 10.463225 2.140075 32 1 0 4.052902 11.799069 5.984209 33 1 0 0.820777 12.522217 3.464195 34 1 0 0.912446 7.960848 5.318960 35 1 0 -2.220017 8.961883 4.136805 36 1 0 -2.762841 7.005105 8.937750 37 1 0 -1.039921 6.774054 10.481033 38 1 0 0.626674 5.768360 11.981756 39 1 0 3.199034 5.005028 8.618959 40 1 0 1.504379 5.986284 7.108896 41 1 0 1.952489 8.701865 2.418908 42 1 0 0.462497 10.937963 -0.922266 43 1 0 -1.570519 11.555926 0.430741 44 1 0 -0.936851 11.057523 4.899519 45 1 0 -0.207192 10.066093 6.175361 46 1 0 -0.488760 6.490406 3.620935 47 1 0 -2.264817 6.505322 3.609449 48 1 0 -1.364144 7.427452 2.394341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909909 0.000000 3 F 8.722758 5.419514 0.000000 4 O 4.653349 4.242554 4.789223 0.000000 5 N 5.484697 3.870241 5.533889 2.839956 0.000000 6 N 6.000627 5.178983 6.120012 3.091093 1.352257 7 N 7.674068 5.283699 5.453505 4.452910 2.190540 8 N 2.553431 5.244201 7.422079 2.768255 4.367903 9 N 9.359471 12.658619 13.154028 9.003200 10.115914 10 C 7.277412 5.820401 6.027839 4.041594 2.083231 11 C 6.623585 3.979164 5.107573 3.770405 1.344569 12 C 4.110885 3.020043 5.809824 2.418543 1.447106 13 C 4.042066 2.882569 4.879153 1.404312 2.487488 14 C 2.847745 3.000452 5.884564 2.439121 3.845927 15 C 3.707117 3.817349 5.617944 2.947887 5.044583 16 C 1.734185 4.216680 7.174424 2.944460 4.277415 17 C 1.718218 6.322939 9.538469 4.992094 5.949240 18 C 2.540227 6.329711 8.793035 4.085378 5.344404 19 C 8.193261 11.536350 12.248683 7.963015 9.112787 20 C 3.986827 7.610366 9.488857 4.754113 6.035805 21 C 4.704982 8.691681 10.836899 6.073713 7.026221 22 C 6.079155 9.913960 11.630590 6.955029 7.923706 23 C 6.761947 10.176407 11.209345 6.748688 7.950923 24 C 6.293635 9.275212 9.911597 5.591243 7.088651 25 C 4.976675 7.961574 8.979771 4.460202 6.080604 26 C 5.267936 2.374064 3.622120 2.357585 2.983946 27 C 6.428945 3.622771 2.346648 2.645191 3.607940 28 C 7.597133 4.075320 1.344195 4.029609 4.612437 29 C 7.840763 3.615105 2.350934 4.942906 5.086429 30 C 6.923432 2.342658 3.607720 4.794538 4.661564 31 C 5.602464 1.355046 4.064736 3.683634 3.647697 32 H 8.075717 6.895177 6.658256 4.768683 3.124817 33 H 6.786158 3.355766 4.901875 4.249348 2.133922 34 H 4.135439 4.781527 5.734851 0.973726 3.225220 35 H 2.848759 2.279696 6.224179 3.356781 4.120637 36 H 2.454285 7.234721 10.617433 6.055310 6.877946 37 H 4.432350 8.701837 11.364923 6.580469 7.288254 38 H 6.777873 10.773297 12.675788 7.976728 8.773381 39 H 7.116671 9.713617 9.748396 5.770797 7.401694 40 H 4.916208 7.345365 7.974025 3.605983 5.577469 41 H 6.571098 4.511537 2.587057 2.247337 3.727659 42 H 8.873664 4.501492 2.595456 5.986265 6.050248 43 H 7.362917 2.555456 4.506119 5.763907 5.394635 44 H 4.151682 2.331844 6.150624 3.360167 2.074829 45 H 3.554784 3.864417 6.744242 2.709303 2.045245 46 H 4.198131 4.658124 5.502896 2.607432 5.163529 47 H 3.450024 4.395022 6.594087 3.932406 5.953827 48 H 4.603604 3.486072 4.898026 3.342690 5.240610 6 7 8 9 10 6 N 0.000000 7 N 2.261621 0.000000 8 N 4.459691 6.420272 0.000000 9 N 9.135225 11.228657 7.635840 0.000000 10 C 1.319959 1.359489 5.744982 9.917811 0.000000 11 C 2.203651 1.320973 5.642700 11.291162 2.087669 12 C 2.437087 3.601412 3.343156 9.978873 3.473680 13 C 3.300332 4.371401 2.958732 9.987250 4.270678 14 C 4.627128 5.866232 2.475641 10.049995 5.723223 15 C 5.743496 6.874343 3.182430 10.382672 6.755417 16 C 4.749363 6.432320 1.302448 8.896065 6.008194 17 C 6.087526 8.080217 2.304903 7.770010 7.405950 18 C 5.276302 7.382563 1.379788 6.872503 6.582212 19 C 8.200468 10.350658 6.483530 1.169233 9.068521 20 C 5.639837 7.867838 2.463658 5.397786 6.868165 21 C 6.549108 8.801713 3.728846 4.839815 7.741184 22 C 7.256221 9.512145 4.873407 3.516716 8.342224 23 C 7.156548 9.369250 5.080747 2.604954 8.144691 24 C 6.329491 8.492435 4.246290 3.519788 7.312629 25 C 5.518196 7.701845 2.866424 4.842682 6.633043 26 C 4.002910 4.281320 4.422874 11.329224 4.598565 27 C 4.349501 4.340066 5.189502 11.505822 4.680237 28 C 5.417657 4.880898 6.539896 12.821571 5.500998 29 C 6.111352 5.344251 7.209545 13.905046 6.180622 30 C 5.869771 5.291453 6.682751 13.768254 6.117619 31 C 4.884026 4.779472 5.352573 12.545320 5.375878 32 H 2.099175 2.150997 6.376778 9.633109 1.080754 33 H 3.231972 2.147861 6.120606 12.229769 3.147202 34 H 3.249787 4.994139 1.933516 8.148343 4.368448 35 H 5.108772 6.107819 3.317495 10.944388 6.145380 36 H 6.962763 8.982712 3.347521 7.726492 8.270919 37 H 6.931434 9.141019 4.069310 5.642674 8.150969 38 H 8.088373 10.330125 5.831168 3.496382 9.146535 39 H 6.568175 8.614813 4.885198 3.501652 7.425131 40 H 5.099101 7.168197 2.519403 5.656374 6.183391 41 H 4.141401 4.413658 4.940259 10.706413 4.484143 42 H 7.050288 6.055870 8.283857 14.908250 6.992765 43 H 6.668047 5.971005 7.441178 14.676859 6.891528 44 H 3.261026 3.970056 4.038284 10.892523 4.124051 45 H 2.519561 4.196340 2.730102 9.129396 3.754137 46 H 5.634841 6.897420 3.002270 9.658298 6.630188 47 H 6.649954 7.872205 3.484383 10.577617 7.725808 48 H 6.075056 6.861588 4.185708 11.340604 6.938660 11 12 13 14 15 11 C 0.000000 12 C 2.522876 0.000000 13 C 3.342184 1.552725 0.000000 14 C 4.761156 2.549777 1.564409 0.000000 15 C 5.838359 3.921512 2.560571 1.535908 0.000000 16 C 5.442120 2.968765 2.523035 1.506480 2.485371 17 C 7.232521 4.787013 4.817458 3.916767 4.674834 18 C 6.670255 4.361298 4.262793 3.669894 4.354935 19 C 10.325509 8.896851 8.897589 8.912435 9.275066 20 C 7.371874 5.324277 5.268551 4.932930 5.490931 21 C 8.362952 6.360831 6.508907 6.142126 6.780007 22 C 9.232266 7.431269 7.570873 7.338625 7.895800 23 C 9.212536 7.609283 7.596327 7.530814 7.939699 24 C 8.320476 6.768052 6.567645 6.588663 6.879791 25 C 7.356044 5.580768 5.318198 5.228517 5.568773 26 C 3.223046 2.515285 1.525780 2.536960 3.002436 27 C 3.611442 3.572167 2.533003 3.625708 3.675186 28 C 4.251572 4.708755 3.806198 4.774297 4.676079 29 C 4.559228 5.070404 4.350223 5.129478 5.119817 30 C 4.251007 4.387869 3.848116 4.425370 4.657877 31 C 3.587431 3.110498 2.561944 3.124683 3.627395 32 H 3.131087 4.460292 5.198819 6.631808 7.608404 33 H 1.080502 2.856225 3.534393 4.816138 5.840167 34 H 4.357553 2.649623 1.925247 2.491182 3.077466 35 H 4.881687 2.755056 2.168184 1.092285 2.154871 36 H 8.160718 5.747562 5.877221 4.953331 5.673269 37 H 8.618587 6.522226 6.804313 6.309808 7.057672 38 H 10.073411 8.292390 8.532273 8.269621 8.874792 39 H 8.552489 7.217768 6.904049 7.061983 7.220442 40 H 6.795556 5.093459 4.600072 4.602531 4.794873 41 H 3.913242 3.812123 2.725940 3.867344 3.823509 42 H 5.385677 6.115794 5.433081 6.180512 6.086319 43 H 4.907514 5.070411 4.697266 5.100592 5.372904 44 H 2.735881 1.090481 2.190134 2.812902 4.232524 45 H 3.310390 1.090326 2.178693 2.757739 4.193616 46 H 6.015192 4.217089 2.780376 2.169257 1.091913 47 H 6.796307 4.715956 3.511309 2.171805 1.092429 48 H 5.803737 4.244755 2.825835 2.174489 1.092271 16 17 18 19 20 16 C 0.000000 17 C 2.431509 0.000000 18 C 2.226781 1.365987 0.000000 19 C 7.736033 6.614901 5.703304 0.000000 20 C 3.596771 2.537807 1.474801 4.228581 0.000000 21 C 4.719137 3.033119 2.503732 3.719858 1.400180 22 C 5.974864 4.410328 3.775691 2.453737 2.421005 23 C 6.317325 5.203581 4.267564 1.435745 2.792837 24 C 5.537229 4.941120 3.765034 2.454347 2.420897 25 C 4.154187 3.758769 2.487122 3.720910 1.399702 26 C 3.866691 6.247412 5.753327 10.268438 6.756025 27 C 4.880457 7.243404 6.559208 10.510636 7.371086 28 C 6.135053 8.535625 7.912256 11.847456 8.752124 29 C 6.582856 8.991642 8.553739 12.891333 9.544623 30 C 5.872741 8.215584 7.957966 12.703281 9.084651 31 C 4.527789 6.851662 6.601752 11.459256 7.752258 32 H 6.802502 8.022688 7.110273 8.879224 7.187043 33 H 5.700757 7.624790 7.199141 11.233229 8.052740 34 H 2.457669 4.205170 3.185377 7.080598 3.782163 35 H 2.120643 4.267598 4.330358 9.793386 5.700868 36 H 3.490035 1.079743 2.208282 6.611749 2.939610 37 H 4.826215 2.749213 2.728929 4.584977 2.160763 38 H 6.862470 5.075127 4.648966 2.674785 3.403895 39 H 6.177705 5.878689 4.633811 2.675624 3.403935 40 H 3.774167 4.026398 2.686354 4.594523 2.150412 41 H 4.902274 7.146327 6.288386 9.754416 6.913625 42 H 7.647403 10.058480 9.631006 13.910530 10.616234 43 H 6.516546 8.774322 8.656952 13.593919 9.858473 44 H 3.362089 5.112276 4.960531 9.794187 6.067444 45 H 2.575357 3.942257 3.512977 8.034369 4.427445 46 H 2.769211 4.796336 4.197129 8.587914 5.097989 47 H 2.693814 4.485220 4.407054 9.460988 5.602277 48 H 3.438882 5.708456 5.409011 10.249091 6.535666 21 22 23 24 25 21 C 0.000000 22 C 1.385524 0.000000 23 C 2.407623 1.399471 0.000000 24 C 2.788300 2.425757 1.398926 0.000000 25 C 2.413770 2.788702 2.407909 1.386168 0.000000 26 C 8.021831 9.059165 9.007195 7.903506 6.699251 27 C 8.695705 9.599621 9.348911 8.132289 7.054353 28 C 10.078574 10.983145 10.709931 9.473209 8.419399 29 C 10.833429 11.837508 11.691155 10.510279 9.375289 30 C 10.307829 11.411781 11.427875 10.341640 9.117670 31 C 8.951401 10.079161 10.155143 9.119640 7.863621 32 H 7.972454 8.405724 8.100323 7.318751 6.831817 33 H 9.070961 10.027465 10.067832 9.159942 8.112638 34 H 5.109648 5.995481 5.827518 4.707895 3.523904 35 H 6.798766 8.066884 8.388730 7.533984 6.161000 36 H 2.937428 4.257675 5.272313 5.283909 4.284297 37 H 1.084425 2.133494 3.385686 3.872466 3.401276 38 H 2.147019 1.083896 2.156961 3.407444 3.872570 39 H 3.872266 3.407477 2.156299 1.083991 2.147801 40 H 3.394922 3.872199 3.391102 2.142789 1.083508 41 H 8.257008 9.046278 8.663770 7.394055 6.417606 42 H 11.911263 12.904521 12.730272 11.529676 10.416426 43 H 11.034344 12.190382 12.289969 11.250473 9.994019 44 H 7.020659 8.171498 8.476695 7.708409 6.483097 45 H 5.364546 6.450546 6.729592 6.010566 4.834735 46 H 6.453071 7.440549 7.315594 6.160476 4.929153 47 H 6.800122 7.958115 8.109053 7.144685 5.829205 48 H 7.839429 8.941904 8.936696 7.825564 6.543238 26 27 28 29 30 26 C 0.000000 27 C 1.393611 0.000000 28 C 2.405588 1.385418 0.000000 29 C 2.824769 2.428944 1.385021 0.000000 30 C 2.442837 2.786248 2.381035 1.390442 0.000000 31 C 1.394804 2.379079 2.720576 2.393838 1.384194 32 H 5.569323 5.509712 6.298168 7.067566 7.114012 33 H 3.050208 3.541216 3.923236 3.912841 3.462079 34 H 3.196601 3.608383 4.992804 5.876288 5.634617 35 H 2.758087 4.037270 4.994156 5.051078 4.096890 36 H 7.301709 8.319028 9.606077 10.031763 9.211438 37 H 8.326317 9.140473 10.508891 11.149504 10.499764 38 H 10.035777 10.621269 12.005997 12.830268 12.358541 39 H 8.122571 8.166597 9.454838 10.585143 10.558406 40 H 5.880984 6.120590 7.464810 8.470633 8.304805 41 H 2.146123 1.081616 2.146014 3.402916 3.867759 42 H 3.907730 3.404707 2.147388 1.083151 2.162450 43 H 3.409981 3.869168 3.377630 2.162412 1.083415 44 H 2.754011 3.994953 4.931863 4.991094 4.061450 45 H 3.462511 4.472672 5.695294 6.126142 5.433352 46 H 3.330196 3.670359 4.761489 5.469923 5.247023 47 H 4.009461 4.735832 5.657238 5.983253 5.425040 48 H 2.668436 3.197817 3.946074 4.263752 3.875542 31 32 33 34 35 31 C 0.000000 32 H 6.413244 0.000000 33 H 2.994420 4.161735 0.000000 34 H 4.434588 5.003694 4.924901 0.000000 35 H 2.823767 7.128256 4.730202 3.494551 0.000000 36 H 7.850057 8.840805 8.558075 5.245648 5.212745 37 H 9.121410 8.450387 9.259568 5.645106 6.813843 38 H 11.011016 9.169463 10.872033 7.020080 8.935630 39 H 9.412770 7.336892 9.419970 4.985514 8.069233 40 H 7.108516 6.445801 7.514624 2.730047 5.617708 41 H 3.367184 5.168730 4.119283 3.168768 4.519798 42 H 3.386708 7.831469 4.677528 6.929544 6.057637 43 H 2.135526 7.907148 3.981690 6.556248 4.570100 44 H 2.822911 5.159851 2.700878 3.631147 2.572928 45 H 4.114166 4.603058 3.799959 2.533588 3.070253 46 H 4.260095 7.375205 6.174318 2.647426 3.061302 47 H 4.435844 8.577693 6.763507 3.890500 2.512927 48 H 3.081003 7.832149 5.645804 3.744432 2.474505 36 37 38 39 40 36 H 0.000000 37 H 2.324556 0.000000 38 H 4.720627 2.457870 0.000000 39 H 6.296499 4.956362 4.302106 0.000000 40 H 4.753091 4.297133 4.956069 2.472854 0.000000 41 H 8.222446 8.812992 10.090158 7.325374 5.437937 42 H 11.094598 12.232361 13.901998 11.563880 9.492324 43 H 9.721152 11.142541 13.105324 11.519974 9.223539 44 H 6.005301 7.036478 8.976521 8.220247 6.046355 45 H 4.850956 5.483591 7.271868 6.571752 4.521703 46 H 5.805590 6.888046 8.465746 6.386424 4.048779 47 H 5.374811 6.985074 8.888158 7.563051 5.169368 48 H 6.704545 8.119522 9.931488 8.089289 5.703720 41 42 43 44 45 41 H 0.000000 42 H 4.287617 0.000000 43 H 4.950764 2.519060 0.000000 44 H 4.477816 5.988794 4.540916 0.000000 45 H 4.542717 7.182267 6.089246 1.772881 0.000000 46 H 3.506439 6.428556 6.083341 4.763834 4.403397 47 H 4.901822 6.900942 6.007898 4.914297 4.847351 48 H 3.553137 5.163351 4.576310 4.431243 4.753638 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774510 1.771447 0.000000 Symmetry turned off 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 0.0728934 0.0654368 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.5136038161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.4711793886 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.001165 -0.000195 0.000358 Rot= 1.000000 0.000000 -0.000009 -0.000030 Ang= 0.00 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3636 3564. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3658 3547. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99436001 A.U. after 11 cycles NFock= 11 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 0.000205970 0.000249840 0.000110169 2 9 -0.000030036 -0.000033114 -0.000020431 3 9 0.000043556 0.000113841 0.000042492 4 8 0.000148830 0.000220353 -0.000153734 5 7 0.000029402 -0.000076916 -0.000033008 6 7 -0.000090610 0.000124363 0.000117525 7 7 -0.000160958 0.000198670 0.000279840 8 7 0.000074743 -0.000007595 0.000022504 9 7 -0.014940116 0.009322953 -0.013734875 10 6 0.000128131 -0.000171681 -0.000229355 11 6 0.000191555 -0.000045486 -0.000203874 12 6 0.000060900 0.000357298 -0.000087583 13 6 -0.000021536 -0.001220356 0.000212706 14 6 0.000109888 -0.000009325 -0.000091656 15 6 -0.000085198 0.000146091 -0.000017421 16 6 -0.000442959 -0.000216179 -0.000065362 17 6 -0.000021145 -0.000201727 0.000022829 18 6 0.000058941 0.000115447 -0.000084752 19 6 0.014420963 -0.009493030 0.013498573 20 6 0.000026583 0.000094931 0.000037927 21 6 -0.000169375 -0.000366665 -0.000077328 22 6 -0.000040873 0.000471331 0.000195604 23 6 0.000511604 0.000013129 0.000218766 24 6 0.000121948 0.000098020 -0.000193219 25 6 0.000147859 0.000365972 0.000065461 26 6 -0.000007561 0.000430573 0.000129265 27 6 -0.000073090 -0.000118305 -0.000129854 28 6 -0.000028161 -0.000159322 -0.000088391 29 6 -0.000024533 0.000011715 0.000070824 30 6 0.000008561 0.000032909 -0.000036223 31 6 0.000049339 0.000061164 0.000018951 32 1 -0.000007594 -0.000026484 0.000015259 33 1 -0.000051024 -0.000076375 0.000011732 34 1 0.000013046 0.000109837 0.000061690 35 1 0.000055464 0.000102824 0.000073632 36 1 -0.000059410 -0.000013083 -0.000040369 37 1 0.000023195 -0.000031179 0.000064772 38 1 0.000002847 -0.000029178 -0.000009555 39 1 -0.000081041 -0.000144656 -0.000031964 40 1 -0.000040733 -0.000233500 -0.000015513 41 1 0.000002304 0.000047710 0.000067338 42 1 0.000021651 0.000013350 0.000002391 43 1 -0.000011315 -0.000009089 0.000008374 44 1 -0.000096081 -0.000132798 0.000015758 45 1 0.000000591 0.000127183 0.000040848 46 1 0.000014589 0.000001308 -0.000016480 47 1 0.000005025 -0.000021761 -0.000046301 48 1 0.000005866 0.000006993 0.000002021 ------------------------------------------------------------------- Cartesian Forces: Max 0.014940116 RMS 0.002612954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022330302 RMS 0.001388041 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00323650 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27713 -0.00010 0.00000 -0.00023 -0.00023 3.27690 R2 3.24696 -0.00003 0.00000 -0.00007 -0.00007 3.24689 R3 2.56067 0.00000 0.00000 0.00001 0.00001 2.56068 R4 2.54016 -0.00002 0.00000 -0.00003 -0.00003 2.54013 R5 2.65377 -0.00007 0.00000 -0.00016 -0.00016 2.65361 R6 1.84008 0.00000 0.00000 0.00001 0.00001 1.84008 R7 2.55540 -0.00003 0.00000 -0.00007 -0.00007 2.55533 R8 2.54087 0.00002 0.00000 0.00004 0.00004 2.54090 R9 2.73463 -0.00001 0.00000 -0.00002 -0.00002 2.73461 R10 2.49436 0.00000 0.00000 0.00000 0.00000 2.49436 R11 2.56906 -0.00001 0.00000 -0.00003 -0.00003 2.56904 R12 2.49628 -0.00002 0.00000 -0.00005 -0.00005 2.49622 R13 2.46127 0.00004 0.00000 0.00010 0.00010 2.46137 R14 2.60742 -0.00004 0.00000 -0.00009 -0.00009 2.60733 R15 2.20953 -0.02233 0.00000 -0.05000 -0.05000 2.15953 R16 2.04233 0.00000 0.00000 -0.00001 -0.00001 2.04232 R17 2.04185 0.00000 0.00000 -0.00001 -0.00001 2.04185 R18 2.93422 0.00018 0.00000 0.00039 0.00039 2.93462 R19 2.06071 -0.00001 0.00000 -0.00002 -0.00002 2.06069 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95631 -0.00006 0.00000 -0.00014 -0.00014 2.95616 R22 2.88331 0.00006 0.00000 0.00013 0.00013 2.88344 R23 2.90245 -0.00005 0.00000 -0.00012 -0.00012 2.90233 R24 2.84683 0.00001 0.00000 0.00002 0.00002 2.84685 R25 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R26 2.06342 0.00001 0.00000 0.00002 0.00002 2.06344 R27 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R28 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R29 2.58134 0.00002 0.00000 0.00004 0.00004 2.58138 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78697 -0.00003 0.00000 -0.00006 -0.00006 2.78691 R32 2.71316 -0.00043 0.00000 -0.00096 -0.00096 2.71220 R33 2.64596 0.00006 0.00000 0.00012 0.00012 2.64608 R34 2.64505 0.00005 0.00000 0.00011 0.00011 2.64516 R35 2.61826 -0.00007 0.00000 -0.00016 -0.00016 2.61810 R36 2.04927 -0.00001 0.00000 -0.00001 -0.00001 2.04925 R37 2.64462 0.00016 0.00000 0.00037 0.00037 2.64499 R38 2.04827 -0.00001 0.00000 -0.00002 -0.00002 2.04825 R39 2.64359 0.00014 0.00000 0.00032 0.00032 2.64390 R40 2.61948 -0.00006 0.00000 -0.00014 -0.00014 2.61934 R41 2.04845 -0.00001 0.00000 -0.00002 -0.00002 2.04843 R42 2.04753 0.00000 0.00000 -0.00001 -0.00001 2.04753 R43 2.63354 0.00001 0.00000 0.00002 0.00002 2.63356 R44 2.63580 0.00001 0.00000 0.00003 0.00003 2.63582 R45 2.61806 0.00000 0.00000 -0.00001 -0.00001 2.61805 R46 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R47 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R48 2.62755 -0.00001 0.00000 -0.00002 -0.00002 2.62753 R49 2.04686 0.00000 0.00000 0.00001 0.00001 2.04687 R50 2.61575 0.00001 0.00000 0.00002 0.00002 2.61576 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56284 0.00004 0.00000 0.00009 0.00009 1.56292 A2 1.86244 -0.00007 0.00000 -0.00017 -0.00017 1.86227 A3 1.91281 0.00001 0.00000 0.00002 0.00002 1.91283 A4 2.11214 -0.00002 0.00000 -0.00006 -0.00006 2.11208 A5 2.25609 0.00002 0.00000 0.00004 0.00004 2.25613 A6 1.78790 0.00000 0.00000 0.00000 0.00000 1.78790 A7 1.78548 0.00001 0.00000 0.00003 0.00003 1.78551 A8 1.95836 -0.00002 0.00000 -0.00005 -0.00005 1.95831 A9 2.00949 -0.00001 0.00000 -0.00001 -0.00001 2.00947 A10 2.12283 -0.00003 0.00000 -0.00006 -0.00006 2.12276 A11 2.15086 0.00003 0.00000 0.00008 0.00008 2.15093 A12 1.92907 -0.00001 0.00000 -0.00003 -0.00003 1.92904 A13 2.14501 -0.00008 0.00000 -0.00019 -0.00019 2.14483 A14 2.20908 0.00010 0.00000 0.00022 0.00022 2.20930 A15 1.95455 -0.00002 0.00000 -0.00005 -0.00005 1.95450 A16 1.90044 0.00012 0.00000 0.00028 0.00028 1.90072 A17 1.86005 -0.00007 0.00000 -0.00016 -0.00016 1.85989 A18 1.93194 -0.00014 0.00000 -0.00031 -0.00031 1.93163 A19 1.91637 0.00015 0.00000 0.00035 0.00035 1.91671 A20 1.89839 -0.00004 0.00000 -0.00010 -0.00010 1.89829 A21 1.91371 0.00000 0.00000 0.00000 0.00000 1.91370 A22 1.92642 0.00026 0.00000 0.00058 0.00058 1.92700 A23 1.86877 0.00000 0.00000 0.00000 0.00000 1.86877 A24 1.91580 -0.00005 0.00000 -0.00011 -0.00011 1.91568 A25 1.91249 -0.00028 0.00000 -0.00062 -0.00062 1.91187 A26 1.92612 0.00007 0.00000 0.00016 0.00016 1.92627 A27 1.94356 0.00002 0.00000 0.00004 0.00004 1.94359 A28 1.92817 -0.00006 0.00000 -0.00014 -0.00014 1.92803 A29 1.88633 -0.00007 0.00000 -0.00016 -0.00016 1.88617 A30 1.91202 0.00017 0.00000 0.00038 0.00038 1.91240 A31 1.90209 0.00000 0.00000 0.00000 0.00000 1.90209 A32 1.89058 -0.00006 0.00000 -0.00013 -0.00013 1.89045 A33 1.92215 0.00000 0.00000 0.00000 0.00000 1.92215 A34 1.92513 0.00008 0.00000 0.00018 0.00018 1.92531 A35 1.92900 -0.00003 0.00000 -0.00006 -0.00006 1.92894 A36 1.89902 -0.00002 0.00000 -0.00004 -0.00004 1.89898 A37 1.89664 -0.00001 0.00000 -0.00001 -0.00001 1.89662 A38 1.89118 -0.00003 0.00000 -0.00006 -0.00006 1.89112 A39 1.98456 0.00000 0.00000 -0.00001 -0.00001 1.98455 A40 2.14379 0.00013 0.00000 0.00029 0.00029 2.14409 A41 2.15457 -0.00012 0.00000 -0.00028 -0.00028 2.15429 A42 1.92646 -0.00004 0.00000 -0.00010 -0.00010 1.92637 A43 2.11008 -0.00004 0.00000 -0.00009 -0.00009 2.10999 A44 2.24641 0.00009 0.00000 0.00019 0.00019 2.24660 A45 1.99247 0.00003 0.00000 0.00006 0.00006 1.99253 A46 2.08191 0.00001 0.00000 0.00003 0.00003 2.08194 A47 2.20873 -0.00004 0.00000 -0.00009 -0.00009 2.20864 A48 2.11355 -0.00003 0.00000 -0.00007 -0.00007 2.11348 A49 2.09084 -0.00001 0.00000 -0.00003 -0.00003 2.09081 A50 2.07879 0.00005 0.00000 0.00011 0.00011 2.07889 A51 2.10667 0.00001 0.00000 0.00002 0.00002 2.10669 A52 2.09974 0.00007 0.00000 0.00016 0.00016 2.09990 A53 2.07667 -0.00008 0.00000 -0.00018 -0.00018 2.07649 A54 2.08829 -0.00005 0.00000 -0.00012 -0.00012 2.08817 A55 2.09956 0.00004 0.00000 0.00009 0.00009 2.09965 A56 2.09525 0.00001 0.00000 0.00003 0.00003 2.09528 A57 2.09200 -0.00007 0.00000 -0.00016 -0.00016 2.09184 A58 2.09352 0.00003 0.00000 0.00006 0.00006 2.09358 A59 2.09765 0.00005 0.00000 0.00011 0.00011 2.09776 A60 2.08858 -0.00006 0.00000 -0.00013 -0.00013 2.08844 A61 2.09484 0.00005 0.00000 0.00010 0.00010 2.09494 A62 2.09977 0.00001 0.00000 0.00003 0.00003 2.09980 A63 2.10631 0.00001 0.00000 0.00003 0.00003 2.10634 A64 2.08472 0.00006 0.00000 0.00013 0.00013 2.08485 A65 2.09215 -0.00007 0.00000 -0.00016 -0.00016 2.09200 A66 2.09973 -0.00004 0.00000 -0.00009 -0.00009 2.09964 A67 2.13891 0.00005 0.00000 0.00011 0.00011 2.13901 A68 2.04418 -0.00001 0.00000 -0.00002 -0.00002 2.04416 A69 2.09278 0.00002 0.00000 0.00005 0.00005 2.09283 A70 2.08921 -0.00007 0.00000 -0.00015 -0.00015 2.08906 A71 2.10119 0.00004 0.00000 0.00010 0.00010 2.10129 A72 2.06923 0.00003 0.00000 0.00007 0.00007 2.06930 A73 2.07589 0.00000 0.00000 0.00001 0.00001 2.07590 A74 2.13807 -0.00004 0.00000 -0.00008 -0.00008 2.13799 A75 2.06229 0.00003 0.00000 0.00008 0.00008 2.06236 A76 2.10195 -0.00003 0.00000 -0.00007 -0.00007 2.10188 A77 2.11895 0.00000 0.00000 -0.00001 -0.00001 2.11894 A78 2.08139 -0.00001 0.00000 -0.00003 -0.00003 2.08137 A79 2.11851 0.00002 0.00000 0.00004 0.00004 2.11856 A80 2.08328 -0.00001 0.00000 -0.00002 -0.00002 2.08326 A81 2.08359 0.00001 0.00000 0.00003 0.00003 2.08362 A82 2.05189 -0.00001 0.00000 -0.00002 -0.00002 2.05186 A83 2.14766 0.00000 0.00000 0.00000 0.00000 2.14766 A84 3.13898 0.00017 0.00000 0.00038 0.00038 3.13935 A85 3.15182 -0.00062 0.00000 -0.00139 -0.00139 3.15043 D1 0.00225 -0.00008 0.00000 -0.00017 -0.00017 0.00208 D2 3.12011 0.00009 0.00000 0.00020 0.00020 3.12031 D3 0.00548 0.00011 0.00000 0.00024 0.00024 0.00572 D4 -3.11449 0.00001 0.00000 0.00002 0.00002 -3.11447 D5 1.25170 0.00007 0.00000 0.00016 0.00016 1.25186 D6 -0.86090 -0.00003 0.00000 -0.00006 -0.00006 -0.86096 D7 -2.95793 -0.00026 0.00000 -0.00058 -0.00058 -2.95851 D8 0.00603 -0.00003 0.00000 -0.00006 -0.00006 0.00598 D9 3.08354 0.00000 0.00000 -0.00001 -0.00001 3.08353 D10 -0.00574 -0.00008 0.00000 -0.00019 -0.00019 -0.00593 D11 -3.14128 0.00001 0.00000 0.00003 0.00003 -3.14125 D12 -3.07638 -0.00011 0.00000 -0.00024 -0.00024 -3.07662 D13 0.07127 -0.00001 0.00000 -0.00002 -0.00002 0.07125 D14 -1.58553 -0.00011 0.00000 -0.00024 -0.00024 -1.58577 D15 2.55537 0.00000 0.00000 -0.00001 -0.00001 2.55536 D16 0.51037 0.00002 0.00000 0.00005 0.00005 0.51041 D17 1.47806 -0.00008 0.00000 -0.00019 -0.00019 1.47787 D18 -0.66423 0.00002 0.00000 0.00005 0.00005 -0.66419 D19 -2.70924 0.00005 0.00000 0.00010 0.00010 -2.70913 D20 -0.00461 0.00013 0.00000 0.00029 0.00029 -0.00432 D21 3.13181 -0.00002 0.00000 -0.00004 -0.00004 3.13176 D22 0.00134 -0.00018 0.00000 -0.00040 -0.00040 0.00094 D23 -3.13498 -0.00003 0.00000 -0.00006 -0.00006 -3.13504 D24 0.00268 0.00015 0.00000 0.00034 0.00034 0.00302 D25 3.13794 0.00005 0.00000 0.00011 0.00011 3.13805 D26 -0.00934 0.00002 0.00000 0.00005 0.00005 -0.00929 D27 -3.12703 -0.00015 0.00000 -0.00033 -0.00033 -3.12736 D28 0.01388 0.00007 0.00000 0.00015 0.00015 0.01402 D29 -3.13929 0.00009 0.00000 0.00020 0.00020 -3.13910 D30 0.94733 -0.00015 0.00000 -0.00034 -0.00034 0.94699 D31 3.06633 0.00013 0.00000 0.00030 0.00030 3.06663 D32 -1.09902 0.00001 0.00000 0.00003 0.00003 -1.09899 D33 3.07164 -0.00011 0.00000 -0.00024 -0.00024 3.07141 D34 -1.09255 0.00018 0.00000 0.00040 0.00040 -1.09214 D35 1.02529 0.00006 0.00000 0.00013 0.00013 1.02543 D36 -1.11536 -0.00015 0.00000 -0.00033 -0.00033 -1.11569 D37 1.00364 0.00014 0.00000 0.00031 0.00031 1.00395 D38 3.12147 0.00002 0.00000 0.00004 0.00004 3.12151 D39 -1.03725 -0.00012 0.00000 -0.00026 -0.00026 -1.03751 D40 1.09163 0.00007 0.00000 0.00015 0.00015 1.09178 D41 -3.12593 -0.00008 0.00000 -0.00018 -0.00018 -3.12611 D42 3.13459 -0.00025 0.00000 -0.00055 -0.00055 3.13403 D43 -1.01972 -0.00006 0.00000 -0.00014 -0.00014 -1.01986 D44 1.04591 -0.00021 0.00000 -0.00047 -0.00047 1.04544 D45 1.02495 0.00008 0.00000 0.00019 0.00019 1.02514 D46 -3.12935 0.00027 0.00000 0.00060 0.00060 -3.12875 D47 -1.06373 0.00012 0.00000 0.00027 0.00027 -1.06346 D48 -0.02732 0.00014 0.00000 0.00032 0.00032 -0.02699 D49 -3.13894 0.00016 0.00000 0.00035 0.00035 -3.13858 D50 2.04703 -0.00001 0.00000 -0.00002 -0.00002 2.04701 D51 -1.06459 0.00000 0.00000 0.00001 0.00001 -1.06458 D52 -2.12455 -0.00021 0.00000 -0.00046 -0.00046 -2.12501 D53 1.04701 -0.00019 0.00000 -0.00043 -0.00043 1.04658 D54 1.00523 0.00003 0.00000 0.00006 0.00006 1.00529 D55 3.10158 0.00005 0.00000 0.00012 0.00012 3.10170 D56 -1.09062 0.00005 0.00000 0.00012 0.00012 -1.09050 D57 -1.13297 -0.00002 0.00000 -0.00005 -0.00005 -1.13302 D58 0.96338 0.00000 0.00000 0.00001 0.00001 0.96338 D59 3.05436 0.00000 0.00000 0.00001 0.00001 3.05437 D60 3.08454 -0.00005 0.00000 -0.00012 -0.00012 3.08442 D61 -1.10229 -0.00003 0.00000 -0.00006 -0.00006 -1.10236 D62 0.98869 -0.00003 0.00000 -0.00006 -0.00006 0.98863 D63 2.38412 -0.00022 0.00000 -0.00049 -0.00049 2.38363 D64 -0.78352 -0.00003 0.00000 -0.00008 -0.00008 -0.78360 D65 -1.75172 -0.00012 0.00000 -0.00028 -0.00028 -1.75200 D66 1.36382 0.00006 0.00000 0.00013 0.00013 1.36396 D67 0.32109 -0.00006 0.00000 -0.00013 -0.00013 0.32095 D68 -2.84655 0.00012 0.00000 0.00028 0.00028 -2.84627 D69 -0.01191 -0.00012 0.00000 -0.00027 -0.00027 -0.01218 D70 -3.14094 -0.00014 0.00000 -0.00032 -0.00032 -3.14126 D71 3.10590 -0.00002 0.00000 -0.00003 -0.00003 3.10586 D72 -0.02312 -0.00004 0.00000 -0.00009 -0.00009 -0.02321 D73 2.85108 -0.00008 0.00000 -0.00018 -0.00018 2.85090 D74 -0.28837 -0.00010 0.00000 -0.00023 -0.00023 -0.28861 D75 -0.30366 -0.00006 0.00000 -0.00012 -0.00012 -0.30379 D76 2.84007 -0.00008 0.00000 -0.00018 -0.00018 2.83989 D77 3.12891 0.00006 0.00000 0.00014 0.00014 3.12905 D78 -0.02856 -0.00002 0.00000 -0.00004 -0.00004 -0.02859 D79 -0.01481 0.00009 0.00000 0.00020 0.00020 -0.01461 D80 3.11091 0.00001 0.00000 0.00001 0.00001 3.11093 D81 -3.13732 0.00007 0.00000 0.00016 0.00016 -3.13716 D82 0.00503 -0.00013 0.00000 -0.00029 -0.00029 0.00473 D83 0.00636 0.00005 0.00000 0.00011 0.00011 0.00647 D84 -3.13447 -0.00015 0.00000 -0.00034 -0.00034 -3.13481 D85 0.01293 -0.00017 0.00000 -0.00038 -0.00038 0.01254 D86 3.14045 -0.00002 0.00000 -0.00004 -0.00004 3.14041 D87 -3.11300 -0.00009 0.00000 -0.00021 -0.00021 -3.11321 D88 0.01452 0.00006 0.00000 0.00014 0.00014 0.01466 D89 3.13318 0.00019 0.00000 0.00043 0.00043 3.13361 D90 -0.00256 0.00012 0.00000 0.00026 0.00026 -0.00229 D91 0.00562 0.00004 0.00000 0.00008 0.00008 0.00571 D92 -3.13012 -0.00004 0.00000 -0.00008 -0.00008 -3.13020 D93 -3.14149 -0.00006 0.00000 -0.00013 -0.00013 3.14157 D94 -0.00024 0.00003 0.00000 0.00006 0.00006 -0.00018 D95 -0.00576 0.00002 0.00000 0.00004 0.00004 -0.00572 D96 3.13549 0.00010 0.00000 0.00022 0.00022 3.13571 D97 0.00379 -0.00010 0.00000 -0.00022 -0.00022 0.00357 D98 -3.13856 0.00010 0.00000 0.00023 0.00023 -3.13833 D99 -3.13745 -0.00018 0.00000 -0.00041 -0.00041 -3.13786 D100 0.00338 0.00002 0.00000 0.00004 0.00004 0.00342 D101 -3.11353 0.00005 0.00000 0.00012 0.00012 -3.11341 D102 0.02590 -0.00003 0.00000 -0.00008 -0.00008 0.02582 D103 -0.00032 0.00004 0.00000 0.00009 0.00009 -0.00023 D104 3.13910 -0.00005 0.00000 -0.00010 -0.00010 3.13900 D105 -0.01958 -0.00005 0.00000 -0.00012 -0.00012 -0.01970 D106 3.11177 -0.00004 0.00000 -0.00008 -0.00008 3.11169 D107 -3.13210 -0.00004 0.00000 -0.00009 -0.00009 -3.13219 D108 -0.00074 -0.00002 0.00000 -0.00005 -0.00005 -0.00079 D109 -3.13978 -0.00011 0.00000 -0.00026 -0.00026 -3.14004 D110 0.00107 -0.00003 0.00000 -0.00006 -0.00006 0.00101 D111 0.00400 -0.00003 0.00000 -0.00006 -0.00006 0.00393 D112 -3.13834 0.00006 0.00000 0.00014 0.00014 -3.13821 D113 3.14012 0.00008 0.00000 0.00018 0.00018 3.14029 D114 -0.00156 0.00006 0.00000 0.00014 0.00014 -0.00141 D115 -0.00073 -0.00001 0.00000 -0.00002 -0.00002 -0.00075 D116 3.14079 -0.00003 0.00000 -0.00006 -0.00006 3.14073 D117 -0.00033 0.00003 0.00000 0.00007 0.00007 -0.00026 D118 3.14067 0.00001 0.00000 0.00003 0.00003 3.14070 D119 3.14134 0.00005 0.00000 0.00010 0.00010 3.14144 D120 -0.00084 0.00003 0.00000 0.00006 0.00006 -0.00078 D121 3.13261 0.00000 0.00000 0.00001 0.00001 3.13262 D122 0.00108 -0.00001 0.00000 -0.00003 -0.00003 0.00105 D123 -0.00840 0.00002 0.00000 0.00004 0.00004 -0.00835 D124 -3.13993 0.00000 0.00000 0.00001 0.00001 -3.13992 Item Value Threshold Converged? Maximum Force 0.022330 0.000002 NO RMS Force 0.001388 0.000001 NO Maximum Displacement 0.031398 0.000006 NO RMS Displacement 0.003236 0.000004 NO Predicted change in Energy=-7.049631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994812 7.917438 6.672180 2 9 0 -2.006067 10.823910 2.841026 3 9 0 2.388452 9.451262 -0.018278 4 8 0 1.073587 8.399360 4.465075 5 7 0 1.126321 11.169760 5.087128 6 7 0 2.155793 10.901751 5.921910 7 7 0 2.721322 12.535954 4.464385 8 7 0 -0.507374 7.370141 6.491198 9 7 0 3.771072 4.286132 11.975879 10 6 0 3.082819 11.746515 5.510462 11 6 0 1.483837 12.139477 4.227041 12 6 0 -0.099290 10.402511 5.144496 13 6 0 -0.063143 9.177034 4.191342 14 6 0 -1.363101 8.326259 4.374193 15 6 0 -1.370476 7.107977 3.439018 16 6 0 -1.495307 7.866679 5.802764 17 6 0 -2.211413 7.227057 8.036661 18 6 0 -0.890181 7.009245 7.766696 19 6 0 2.995874 4.747036 11.274046 20 6 0 0.109820 6.431183 8.683644 21 6 0 -0.123455 6.370741 10.062998 22 6 0 0.815277 5.812537 10.915424 23 6 0 2.016045 5.317303 10.393918 24 6 0 2.266116 5.382969 9.018921 25 6 0 1.315564 5.934925 8.174494 26 6 0 0.059086 9.656505 2.747949 27 6 0 1.179274 9.323245 1.988808 28 6 0 1.297664 9.790771 0.690050 29 6 0 0.336004 10.591888 0.096999 30 6 0 -0.786478 10.931940 0.843790 31 6 0 -0.903546 10.462892 2.140827 32 1 0 4.052593 11.798739 5.984628 33 1 0 0.820619 12.520764 3.463994 34 1 0 0.913086 7.960120 5.319157 35 1 0 -2.219693 8.961230 4.137236 36 1 0 -2.761918 7.005483 8.938709 37 1 0 -1.038397 6.775192 10.481645 38 1 0 0.628428 5.770118 11.982239 39 1 0 3.199262 5.003603 8.618503 40 1 0 1.504514 5.984680 7.108753 41 1 0 1.952825 8.701878 2.419412 42 1 0 0.463204 10.939425 -0.920973 43 1 0 -1.570243 11.556325 0.431916 44 1 0 -0.937073 11.056162 4.899577 45 1 0 -0.207123 10.065629 6.175850 46 1 0 -0.489162 6.489441 3.620670 47 1 0 -2.265198 6.504717 3.609172 48 1 0 -1.364373 7.427106 2.394425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909474 0.000000 3 F 8.723208 5.419555 0.000000 4 O 4.653539 4.242670 4.789135 0.000000 5 N 5.483951 3.869941 5.532755 2.839868 0.000000 6 N 5.999813 5.178705 6.119140 3.091197 1.352222 7 N 7.673281 5.283427 5.451641 4.452690 2.190508 8 N 2.553358 5.243888 7.422274 2.768376 4.367777 9 N 9.332352 12.631841 13.132022 8.978153 10.091280 10 C 7.276607 5.820124 6.026383 4.041447 2.083205 11 C 6.622885 3.978842 5.105639 3.770072 1.344589 12 C 4.110164 3.019826 5.809299 2.418650 1.447095 13 C 4.041759 2.882795 4.879182 1.404230 2.487612 14 C 2.847869 3.000377 5.885030 2.439478 3.845906 15 C 3.707698 3.817031 5.619023 2.948543 5.044635 16 C 1.734062 4.216395 7.174888 2.944891 4.277314 17 C 1.718182 6.322511 9.538757 4.992168 5.948539 18 C 2.540129 6.329226 8.793105 4.085279 5.343805 19 C 8.192493 11.535322 12.248073 7.962207 9.111782 20 C 3.986688 7.609811 9.488756 4.753829 6.035090 21 C 4.704743 8.690905 10.836577 6.073298 7.025084 22 C 6.078857 9.913110 11.630177 6.954522 7.922476 23 C 6.761709 10.175769 11.209019 6.748220 7.950149 24 C 6.293496 9.274792 9.911455 5.590908 7.088377 25 C 4.976610 7.961237 8.979823 4.460020 6.080390 26 C 5.267849 2.374100 3.622165 2.357573 2.983402 27 C 6.429094 3.622798 2.346677 2.645115 3.607216 28 C 7.597407 4.075378 1.344177 4.029522 4.611427 29 C 7.840919 3.615081 2.350927 4.942803 5.085266 30 C 6.923445 2.342652 3.607734 4.794529 4.660609 31 C 5.602311 1.355052 4.064772 3.683660 3.647014 32 H 8.074846 6.894918 6.656942 4.768574 3.124770 33 H 6.785320 3.355228 4.899608 4.248779 2.133829 34 H 4.135717 4.781619 5.734843 0.973729 3.225073 35 H 2.848903 2.279336 6.224422 3.356914 4.120159 36 H 2.454192 7.234185 10.617710 6.055361 6.877084 37 H 4.432190 8.701009 11.364551 6.580084 7.286909 38 H 6.777579 10.772333 12.675209 7.976142 8.771921 39 H 7.116541 9.713427 9.748490 5.770669 7.401972 40 H 4.916308 7.345463 7.974529 3.606301 5.578087 41 H 6.571186 4.511496 2.587214 2.247068 3.726964 42 H 8.873907 4.501474 2.595393 5.986151 6.048971 43 H 7.362865 2.555423 4.506132 5.763908 5.393690 44 H 4.150662 2.331163 6.149806 3.360081 2.075012 45 H 3.554191 3.864226 6.744010 2.709875 2.045115 46 H 4.198710 4.657947 5.504089 2.608255 5.163882 47 H 3.451106 4.394613 6.595224 3.933157 5.953939 48 H 4.604122 3.485613 4.899188 3.343130 5.240388 6 7 8 9 10 6 N 0.000000 7 N 2.261598 0.000000 8 N 4.459687 6.420130 0.000000 9 N 9.111864 11.206431 7.609069 0.000000 10 C 1.319960 1.359475 5.744908 9.896091 0.000000 11 C 2.203650 1.320945 5.642508 11.267252 2.087662 12 C 2.437009 3.601386 3.342964 9.952768 3.473628 13 C 3.300483 4.371515 2.958300 9.960981 4.270759 14 C 4.627224 5.866190 2.475509 10.023372 5.723239 15 C 5.743870 6.874382 3.182684 10.357428 6.755646 16 C 4.749357 6.432213 1.302499 8.869183 6.008145 17 C 6.086709 8.079444 2.304924 7.743165 7.405138 18 C 5.275679 7.381919 1.379740 6.845424 6.581569 19 C 8.199488 10.349595 6.482982 1.142774 9.067478 20 C 5.639074 7.867040 2.463613 5.370737 6.867354 21 C 6.547796 8.800403 3.728800 4.813735 7.739814 22 C 7.254809 9.510691 4.873326 3.491590 8.340710 23 C 7.155727 9.368335 5.080650 2.577991 8.143765 24 C 6.329344 8.492127 4.246231 3.494502 7.312387 25 C 5.518104 7.701601 2.866432 4.816488 6.632860 26 C 4.002605 4.280757 4.422698 11.303736 4.598106 27 C 4.349088 4.339112 5.189500 11.481790 4.679505 28 C 5.416920 4.879388 6.539949 12.797997 5.499825 29 C 6.110421 5.342583 7.209488 13.880563 6.179300 30 C 5.869001 5.290201 6.682629 13.742686 6.116602 31 C 4.883517 4.778721 5.352363 12.519291 5.375242 32 H 2.099136 2.151025 6.376707 9.613200 1.080751 33 H 3.231910 2.147949 6.120167 12.205184 3.147227 34 H 3.249741 4.993857 1.933769 8.122697 4.368194 35 H 5.108382 6.107317 3.317339 10.917423 6.144933 36 H 6.961743 8.981738 3.347575 7.700599 8.269898 37 H 6.929828 9.139436 4.069350 5.617753 8.149302 38 H 8.086661 10.328354 5.831093 3.475409 9.144685 39 H 6.568758 8.615186 4.885189 3.480474 7.425654 40 H 5.100034 7.168856 2.519637 5.631275 6.184199 41 H 4.141030 4.412781 4.940197 10.683206 4.483446 42 H 7.049207 6.053931 8.283845 14.884121 6.991218 43 H 6.667222 5.969758 7.441017 14.650885 6.890486 44 H 3.261108 3.970269 4.037902 10.866185 4.124233 45 H 2.519317 4.196119 2.730430 9.103239 3.753909 46 H 5.635599 6.897781 3.002648 9.633985 6.630776 47 H 6.650400 7.872268 3.484965 10.552746 7.726101 48 H 6.075185 6.861339 4.185838 11.315598 6.938624 11 12 13 14 15 11 C 0.000000 12 C 2.522908 0.000000 13 C 3.342228 1.552933 0.000000 14 C 4.761023 2.549785 1.564335 0.000000 15 C 5.838157 3.921546 2.560490 1.535845 0.000000 16 C 5.441968 2.968607 2.522857 1.506489 2.485660 17 C 7.231870 4.786355 4.817048 3.916829 4.675433 18 C 6.669663 4.360699 4.262213 3.669777 4.355368 19 C 10.324472 8.895832 8.896469 8.911761 9.275059 20 C 7.371150 5.323602 5.267864 4.932766 5.491396 21 C 8.361824 6.359828 6.508092 6.141928 6.780538 22 C 9.231013 7.430202 7.569989 7.338381 7.896349 23 C 9.211714 7.608574 7.595557 7.530573 7.940130 24 C 8.320125 6.767726 6.567031 6.588450 6.880099 25 C 7.355758 5.580504 5.317669 5.228386 5.569165 26 C 3.222232 2.514964 1.525849 2.537093 3.002702 27 C 3.610209 3.571821 2.533008 3.625977 3.675832 28 C 4.249868 4.708268 3.806246 4.774660 4.676877 29 C 4.557390 5.069770 4.350262 5.129758 5.120430 30 C 4.249572 4.387322 3.848248 4.425586 4.658214 31 C 3.586478 3.110064 2.562093 3.124791 3.627503 32 H 3.131090 4.460203 5.198893 6.631844 7.608748 33 H 1.080499 2.856101 3.534204 4.815699 5.839502 34 H 4.357235 2.649657 1.925063 2.491595 3.078267 35 H 4.881133 2.754628 2.167997 1.092285 2.154814 36 H 8.159911 5.746777 5.876778 4.953377 5.673907 37 H 8.617267 6.521083 6.803519 6.309692 7.058301 38 H 10.071920 8.291162 8.531320 8.269366 8.875365 39 H 8.552679 7.217851 6.903663 7.061825 7.220662 40 H 6.796044 5.093891 4.599995 4.602611 4.795239 41 H 3.912104 3.811746 2.725735 3.867509 3.824192 42 H 5.383666 6.115111 5.433123 6.180842 6.087026 43 H 4.906164 5.069852 4.697410 5.100763 5.373115 44 H 2.736180 1.090471 2.190086 2.812454 4.231931 45 H 3.310294 1.090325 2.179129 2.758198 4.194203 46 H 6.015258 4.217364 2.780345 2.169210 1.091925 47 H 6.796142 4.716055 3.511303 2.171878 1.092430 48 H 5.803208 4.244568 2.825661 2.174387 1.092270 16 17 18 19 20 16 C 0.000000 17 C 2.431505 0.000000 18 C 2.226747 1.366008 0.000000 19 C 7.735490 6.614152 5.702676 0.000000 20 C 3.596742 2.537740 1.474771 4.227983 0.000000 21 C 4.719047 3.032967 2.503709 3.719311 1.400246 22 C 5.974746 4.410102 3.775603 2.453346 2.420998 23 C 6.317246 5.203385 4.267447 1.435234 2.792751 24 C 5.537218 4.941028 3.764976 2.454088 2.420904 25 C 4.154248 3.758746 2.487121 3.720449 1.399759 26 C 3.866719 6.247228 5.752993 10.267519 6.755572 27 C 4.880700 7.243430 6.559057 10.509870 7.370793 28 C 6.135362 8.535745 7.912173 11.846694 8.751877 29 C 6.583026 8.991643 8.553544 12.890446 9.544271 30 C 5.872793 8.215473 7.957696 12.702341 9.084244 31 C 4.527725 6.851423 6.601384 11.458280 7.751777 32 H 6.802453 8.021776 7.109574 8.878126 7.186154 33 H 5.700339 7.624030 7.198397 11.232074 8.051892 34 H 2.458245 4.205318 3.185339 7.079733 3.781886 35 H 2.120557 4.267662 4.330223 9.792632 5.700666 36 H 3.490002 1.079742 2.208400 6.611094 2.939687 37 H 4.826182 2.749199 2.729046 4.584393 2.160914 38 H 6.862341 5.074934 4.648915 2.674517 3.403923 39 H 6.177748 5.878579 4.633758 2.675650 3.403951 40 H 3.774447 4.026490 2.686482 4.594081 2.150539 41 H 4.902474 7.146290 6.288175 9.753629 6.913272 42 H 7.647625 10.058551 9.630865 13.909658 10.615921 43 H 6.516527 8.774156 8.656641 13.592926 9.858028 44 H 3.361574 5.111485 4.959850 9.793212 6.066760 45 H 2.575654 3.941736 3.512669 8.033569 4.427040 46 H 2.769593 4.796999 4.197683 8.588109 5.098616 47 H 2.694350 4.486349 4.407974 9.461428 5.603248 48 H 3.439061 5.708968 5.409322 10.249010 6.536007 21 22 23 24 25 21 C 0.000000 22 C 1.385439 0.000000 23 C 2.407633 1.399667 0.000000 24 C 2.788519 2.426146 1.399094 0.000000 25 C 2.413951 2.788900 2.407897 1.386095 0.000000 26 C 8.021192 9.058453 9.006620 7.903113 6.698977 27 C 8.695224 9.599064 9.348456 8.132004 7.054219 28 C 10.078112 10.982591 10.709483 9.472946 8.419309 29 C 10.832836 11.836816 11.690608 10.509941 9.375115 30 C 10.307179 11.411035 11.427301 10.341285 9.117454 31 C 8.950701 10.078378 10.154536 9.119241 7.863337 32 H 7.970925 8.404021 8.099282 7.318507 6.831629 33 H 9.069780 10.026172 10.066912 9.159410 8.112154 34 H 5.109263 5.994988 5.827022 4.707510 3.523685 35 H 6.798493 8.066545 8.388429 7.533743 6.160846 36 H 2.937416 4.257564 5.272240 5.283949 4.284388 37 H 1.084418 2.133302 3.385668 3.872680 3.401489 38 H 2.146989 1.083885 2.157148 3.407809 3.872756 39 H 3.872478 3.407874 2.156504 1.083981 2.147748 40 H 3.395128 3.872392 3.391071 2.142623 1.083504 41 H 8.256485 9.045691 8.663261 7.393702 6.417406 42 H 11.910695 12.903845 12.729741 11.529362 10.416288 43 H 11.033641 12.189575 12.289359 11.250095 9.993775 44 H 7.019691 8.170480 8.476036 7.708083 6.482787 45 H 5.363685 6.449624 6.729128 6.010597 4.834860 46 H 6.453791 7.441316 7.316204 6.160921 4.929689 47 H 6.801242 7.959256 8.109979 7.145384 5.829982 48 H 7.839821 8.942322 8.937022 7.825784 6.543536 26 27 28 29 30 26 C 0.000000 27 C 1.393620 0.000000 28 C 2.405629 1.385413 0.000000 29 C 2.824741 2.428889 1.385023 0.000000 30 C 2.442853 2.786242 2.381081 1.390430 0.000000 31 C 1.394818 2.379084 2.720629 2.393816 1.384202 32 H 5.568964 5.509139 6.297151 7.066378 7.113098 33 H 3.049037 3.539623 3.921121 3.910508 3.460143 34 H 3.196584 3.608350 4.992776 5.876237 5.634638 35 H 2.757963 4.037298 4.994300 5.051153 4.096901 36 H 7.301472 8.319023 9.606165 10.031713 9.211251 37 H 8.325652 9.139962 10.508388 11.148857 10.499060 38 H 10.034953 10.620584 12.005293 12.829416 12.357646 39 H 8.122414 8.166548 9.454809 10.585046 10.558289 40 H 5.881171 6.120918 7.465177 8.470920 8.305046 41 H 2.146042 1.081618 2.146069 3.402918 3.867756 42 H 3.907707 3.404646 2.147353 1.083156 2.162440 43 H 3.409991 3.869160 3.377677 2.162425 1.083414 44 H 2.753339 3.994309 4.931063 4.990093 4.060483 45 H 3.462478 4.472644 5.695079 6.125713 5.432956 46 H 3.330543 3.671117 4.762359 5.470579 5.247405 47 H 4.009710 4.736461 5.658040 5.983860 5.425335 48 H 2.668602 3.198438 3.946930 4.264422 3.875861 31 32 33 34 35 31 C 0.000000 32 H 6.412691 0.000000 33 H 2.993050 4.161799 0.000000 34 H 4.434614 5.003433 4.924393 0.000000 35 H 2.823630 7.127825 4.729380 3.494777 0.000000 36 H 7.849741 8.839653 8.557184 5.245774 5.212782 37 H 9.120667 8.448512 9.258237 5.644787 6.813644 38 H 11.010108 9.167362 10.870541 7.019530 8.935271 39 H 9.412606 7.337529 9.419904 4.985306 8.069055 40 H 7.108687 6.446677 7.514810 2.730349 5.617783 41 H 3.367140 5.168204 4.117879 3.168562 4.519744 42 H 3.386695 7.830035 4.675073 6.929493 6.057777 43 H 2.135523 7.906179 3.979933 6.556275 4.570088 44 H 2.822020 5.159993 2.701007 3.631062 2.571968 45 H 4.113907 4.602762 3.799750 2.534158 3.070193 46 H 4.260278 7.375939 6.173891 2.648407 3.061261 47 H 4.435909 8.578108 6.762852 3.891496 2.513042 48 H 3.081018 7.832257 5.644778 3.744995 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.324696 0.000000 38 H 4.720556 2.457694 0.000000 39 H 6.296485 4.956569 4.302494 0.000000 40 H 4.753233 4.297406 4.956252 2.472656 0.000000 41 H 8.222396 8.812441 10.089446 7.325270 5.438205 42 H 11.094622 12.231734 13.901148 11.563805 9.492645 43 H 9.720894 11.141775 13.104363 11.519833 9.223747 44 H 6.004386 7.035371 8.975364 8.220289 6.046630 45 H 4.850244 5.482505 7.270744 6.572223 4.522627 46 H 5.806312 6.888852 8.466538 6.386746 4.049228 47 H 5.376008 6.986350 8.889374 7.563535 5.169936 48 H 6.705114 8.119998 9.931920 8.089455 5.704033 41 42 43 44 45 41 H 0.000000 42 H 4.287628 0.000000 43 H 4.950759 2.519083 0.000000 44 H 4.477207 5.987754 4.539941 0.000000 45 H 4.542688 7.181765 6.088764 1.772810 0.000000 46 H 3.507307 6.429298 6.083601 4.763525 4.404272 47 H 4.902526 6.901668 6.008050 4.913727 4.848051 48 H 3.553797 5.164134 4.576491 4.430397 4.753967 46 47 48 46 H 0.000000 47 H 1.776139 0.000000 48 H 1.774511 1.771411 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320796 0.0729548 0.0654928 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.4733076809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.4308693703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000585 0.000328 -0.000372 Rot= 1.000000 -0.000003 0.000026 -0.000010 Ang= 0.00 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 5.66D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3642 3639. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99388414 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000140048 0.000264096 0.000058156 2 9 -0.000030570 -0.000028298 -0.000025429 3 9 0.000047425 0.000101940 0.000036934 4 8 0.000111133 0.000165719 -0.000132030 5 7 0.000003031 -0.000063159 -0.000060357 6 7 -0.000068794 0.000102874 0.000109328 7 7 -0.000113663 0.000185667 0.000228469 8 7 0.000040354 0.000022216 0.000007638 9 7 0.029623996 -0.017222510 0.026629249 10 6 0.000110458 -0.000145369 -0.000182355 11 6 0.000140304 -0.000053206 -0.000155273 12 6 0.000055043 0.000289093 -0.000099671 13 6 -0.000009869 -0.000995381 0.000210121 14 6 0.000089795 0.000004504 -0.000063681 15 6 -0.000068911 0.000118718 -0.000018525 16 6 -0.000366368 -0.000242021 -0.000086245 17 6 0.000017372 -0.000185799 0.000005789 18 6 0.000005216 0.000094184 -0.000047321 19 6 -0.029236001 0.016577264 -0.026095750 20 6 0.000109739 0.000046813 0.000110507 21 6 -0.000237016 -0.000273026 -0.000246219 22 6 0.000510220 0.000211252 -0.000094421 23 6 -0.000525563 0.000580067 -0.000657934 24 6 -0.000026288 0.000072382 0.000443231 25 6 -0.000034221 0.000426164 0.000005536 26 6 -0.000022750 0.000374975 0.000109619 27 6 -0.000069399 -0.000118296 -0.000111777 28 6 -0.000045486 -0.000136884 -0.000067340 29 6 -0.000012934 0.000014926 0.000042187 30 6 0.000009487 0.000028334 -0.000017702 31 6 0.000048170 0.000043172 0.000020008 32 1 -0.000002731 -0.000020954 0.000009566 33 1 -0.000036101 -0.000060022 0.000003965 34 1 0.000009294 0.000090770 0.000067727 35 1 0.000055182 0.000098630 0.000062520 36 1 -0.000043397 -0.000017391 -0.000037012 37 1 -0.000007524 -0.000011192 0.000028966 38 1 -0.000000784 -0.000027671 0.000010937 39 1 -0.000058120 -0.000145770 -0.000032516 40 1 -0.000068731 -0.000203621 -0.000033320 41 1 0.000006705 0.000045643 0.000055441 42 1 0.000018084 0.000013578 0.000004001 43 1 -0.000009644 -0.000008648 0.000005474 44 1 -0.000077346 -0.000100137 0.000021947 45 1 -0.000004531 0.000092415 0.000030820 46 1 0.000012888 0.000002477 -0.000017683 47 1 0.000002972 -0.000014106 -0.000034068 48 1 0.000009827 0.000005583 -0.000001507 ------------------------------------------------------------------- Cartesian Forces: Max 0.029623996 RMS 0.005067601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043395852 RMS 0.002693124 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314115 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27690 -0.00009 0.00000 -0.00011 -0.00011 3.27680 R2 3.24689 0.00003 0.00000 0.00004 0.00004 3.24693 R3 2.56068 0.00000 0.00000 0.00000 0.00000 2.56068 R4 2.54013 -0.00001 0.00000 -0.00001 -0.00001 2.54012 R5 2.65361 -0.00006 0.00000 -0.00007 -0.00007 2.65354 R6 1.84008 0.00002 0.00000 0.00002 0.00002 1.84010 R7 2.55533 -0.00001 0.00000 -0.00001 -0.00001 2.55532 R8 2.54090 0.00001 0.00000 0.00002 0.00002 2.54092 R9 2.73461 0.00000 0.00000 0.00000 0.00000 2.73461 R10 2.49436 0.00001 0.00000 0.00001 0.00001 2.49437 R11 2.56904 0.00000 0.00000 -0.00001 -0.00001 2.56903 R12 2.49622 0.00000 0.00000 0.00000 0.00000 2.49623 R13 2.46137 0.00004 0.00000 0.00005 0.00005 2.46141 R14 2.60733 -0.00001 0.00000 -0.00001 -0.00001 2.60732 R15 2.15953 0.04340 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93462 0.00012 0.00000 0.00014 0.00014 2.93476 R19 2.06069 -0.00001 0.00000 -0.00001 -0.00001 2.06069 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95616 -0.00007 0.00000 -0.00008 -0.00008 2.95608 R22 2.88344 0.00005 0.00000 0.00006 0.00006 2.88350 R23 2.90233 -0.00004 0.00000 -0.00005 -0.00005 2.90228 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R26 2.06344 0.00001 0.00000 0.00001 0.00001 2.06345 R27 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R28 2.06409 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58138 0.00000 0.00000 0.00000 0.00000 2.58138 R30 2.04042 -0.00001 0.00000 -0.00001 -0.00001 2.04041 R31 2.78691 0.00006 0.00000 0.00007 0.00007 2.78699 R32 2.71220 0.00085 0.00000 0.00098 0.00098 2.71318 R33 2.64608 -0.00012 0.00000 -0.00014 -0.00014 2.64594 R34 2.64516 -0.00012 0.00000 -0.00014 -0.00014 2.64502 R35 2.61810 0.00015 0.00000 0.00018 0.00018 2.61828 R36 2.04925 0.00001 0.00000 0.00002 0.00002 2.04927 R37 2.64499 -0.00029 0.00000 -0.00033 -0.00033 2.64466 R38 2.04825 0.00001 0.00000 0.00001 0.00001 2.04826 R39 2.64390 -0.00031 0.00000 -0.00036 -0.00036 2.64355 R40 2.61934 0.00015 0.00000 0.00017 0.00017 2.61951 R41 2.04843 0.00001 0.00000 0.00001 0.00001 2.04844 R42 2.04753 0.00001 0.00000 0.00001 0.00001 2.04754 R43 2.63356 0.00001 0.00000 0.00001 0.00001 2.63357 R44 2.63582 0.00001 0.00000 0.00001 0.00001 2.63583 R45 2.61805 0.00000 0.00000 0.00000 0.00000 2.61805 R46 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R47 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R48 2.62753 -0.00001 0.00000 -0.00001 -0.00001 2.62752 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04687 R50 2.61576 0.00001 0.00000 0.00001 0.00001 2.61577 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56292 0.00001 0.00000 0.00002 0.00002 1.56294 A2 1.86227 -0.00007 0.00000 -0.00008 -0.00008 1.86220 A3 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A4 2.11208 -0.00003 0.00000 -0.00003 -0.00003 2.11205 A5 2.25613 0.00003 0.00000 0.00003 0.00003 2.25617 A6 1.78790 0.00001 0.00000 0.00001 0.00001 1.78791 A7 1.78551 0.00001 0.00000 0.00001 0.00001 1.78552 A8 1.95831 0.00001 0.00000 0.00002 0.00002 1.95833 A9 2.00947 -0.00001 0.00000 -0.00001 -0.00001 2.00947 A10 2.12276 -0.00002 0.00000 -0.00002 -0.00002 2.12274 A11 2.15093 0.00002 0.00000 0.00003 0.00003 2.15096 A12 1.92904 -0.00001 0.00000 -0.00001 -0.00001 1.92903 A13 2.14483 -0.00006 0.00000 -0.00007 -0.00007 2.14475 A14 2.20930 0.00007 0.00000 0.00008 0.00008 2.20938 A15 1.95450 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90072 0.00009 0.00000 0.00010 0.00010 1.90082 A17 1.85989 -0.00005 0.00000 -0.00006 -0.00006 1.85982 A18 1.93163 -0.00011 0.00000 -0.00012 -0.00012 1.93151 A19 1.91671 0.00011 0.00000 0.00013 0.00013 1.91684 A20 1.89829 -0.00003 0.00000 -0.00004 -0.00004 1.89825 A21 1.91370 0.00001 0.00000 0.00001 0.00001 1.91371 A22 1.92700 0.00020 0.00000 0.00023 0.00023 1.92723 A23 1.86877 0.00001 0.00000 0.00001 0.00001 1.86878 A24 1.91568 -0.00003 0.00000 -0.00004 -0.00004 1.91565 A25 1.91187 -0.00024 0.00000 -0.00028 -0.00028 1.91159 A26 1.92627 0.00006 0.00000 0.00007 0.00007 1.92634 A27 1.94359 0.00002 0.00000 0.00002 0.00002 1.94362 A28 1.92803 -0.00007 0.00000 -0.00008 -0.00008 1.92795 A29 1.88617 -0.00007 0.00000 -0.00008 -0.00008 1.88609 A30 1.91240 0.00015 0.00000 0.00017 0.00017 1.91257 A31 1.90209 0.00000 0.00000 0.00000 0.00000 1.90209 A32 1.89045 -0.00004 0.00000 -0.00005 -0.00005 1.89040 A33 1.92215 0.00000 0.00000 0.00000 0.00000 1.92215 A34 1.92531 0.00006 0.00000 0.00007 0.00007 1.92537 A35 1.92894 -0.00002 0.00000 -0.00002 -0.00002 1.92891 A36 1.89898 -0.00001 0.00000 -0.00002 -0.00002 1.89896 A37 1.89662 -0.00001 0.00000 -0.00001 -0.00001 1.89661 A38 1.89112 -0.00002 0.00000 -0.00002 -0.00002 1.89110 A39 1.98455 0.00000 0.00000 0.00000 0.00000 1.98455 A40 2.14409 0.00011 0.00000 0.00013 0.00013 2.14421 A41 2.15429 -0.00010 0.00000 -0.00012 -0.00012 2.15417 A42 1.92637 -0.00001 0.00000 -0.00001 -0.00001 1.92636 A43 2.10999 -0.00004 0.00000 -0.00005 -0.00005 2.10994 A44 2.24660 0.00005 0.00000 0.00006 0.00006 2.24666 A45 1.99253 -0.00002 0.00000 -0.00002 -0.00002 1.99251 A46 2.08194 0.00002 0.00000 0.00002 0.00002 2.08196 A47 2.20864 0.00000 0.00000 0.00000 0.00000 2.20865 A48 2.11348 0.00004 0.00000 0.00005 0.00005 2.11353 A49 2.09081 0.00005 0.00000 0.00005 0.00005 2.09086 A50 2.07889 -0.00009 0.00000 -0.00010 -0.00010 2.07879 A51 2.10669 -0.00001 0.00000 -0.00002 -0.00002 2.10667 A52 2.09990 0.00003 0.00000 0.00004 0.00004 2.09994 A53 2.07649 -0.00002 0.00000 -0.00002 -0.00002 2.07647 A54 2.08817 0.00009 0.00000 0.00010 0.00010 2.08827 A55 2.09965 -0.00003 0.00000 -0.00004 -0.00004 2.09962 A56 2.09528 -0.00006 0.00000 -0.00006 -0.00006 2.09522 A57 2.09184 0.00002 0.00000 0.00002 0.00002 2.09186 A58 2.09358 0.00005 0.00000 0.00006 0.00006 2.09363 A59 2.09776 -0.00007 0.00000 -0.00008 -0.00008 2.09768 A60 2.08844 0.00009 0.00000 0.00010 0.00010 2.08854 A61 2.09494 -0.00004 0.00000 -0.00004 -0.00004 2.09490 A62 2.09980 -0.00005 0.00000 -0.00006 -0.00006 2.09974 A63 2.10634 0.00000 0.00000 0.00000 0.00000 2.10633 A64 2.08485 0.00003 0.00000 0.00003 0.00003 2.08488 A65 2.09200 -0.00002 0.00000 -0.00002 -0.00002 2.09197 A66 2.09964 -0.00004 0.00000 -0.00005 -0.00005 2.09959 A67 2.13901 0.00005 0.00000 0.00006 0.00006 2.13907 A68 2.04416 -0.00001 0.00000 -0.00001 -0.00001 2.04415 A69 2.09283 0.00002 0.00000 0.00002 0.00002 2.09285 A70 2.08906 -0.00005 0.00000 -0.00006 -0.00006 2.08900 A71 2.10129 0.00003 0.00000 0.00004 0.00004 2.10133 A72 2.06930 0.00002 0.00000 0.00002 0.00002 2.06932 A73 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A74 2.13799 -0.00002 0.00000 -0.00003 -0.00003 2.13796 A75 2.06236 0.00002 0.00000 0.00002 0.00002 2.06238 A76 2.10188 -0.00002 0.00000 -0.00002 -0.00002 2.10186 A77 2.11894 0.00000 0.00000 0.00000 0.00000 2.11894 A78 2.08137 0.00000 0.00000 0.00000 0.00000 2.08136 A79 2.11856 0.00001 0.00000 0.00001 0.00001 2.11857 A80 2.08326 -0.00001 0.00000 -0.00001 -0.00001 2.08325 A81 2.08362 0.00002 0.00000 0.00002 0.00002 2.08364 A82 2.05186 -0.00002 0.00000 -0.00002 -0.00002 2.05184 A83 2.14766 0.00000 0.00000 0.00000 0.00000 2.14766 A84 3.13935 0.00017 0.00000 0.00019 0.00019 3.13955 A85 3.15043 -0.00057 0.00000 -0.00066 -0.00066 3.14976 D1 0.00208 -0.00007 0.00000 -0.00008 -0.00008 0.00200 D2 3.12031 0.00009 0.00000 0.00011 0.00011 3.12042 D3 0.00572 0.00010 0.00000 0.00011 0.00011 0.00583 D4 -3.11447 0.00001 0.00000 0.00001 0.00001 -3.11446 D5 1.25186 0.00006 0.00000 0.00007 0.00007 1.25193 D6 -0.86096 -0.00003 0.00000 -0.00003 -0.00003 -0.86099 D7 -2.95851 -0.00022 0.00000 -0.00025 -0.00025 -2.95877 D8 0.00598 -0.00002 0.00000 -0.00003 -0.00003 0.00595 D9 3.08353 0.00000 0.00000 0.00000 0.00000 3.08353 D10 -0.00593 -0.00007 0.00000 -0.00008 -0.00008 -0.00601 D11 -3.14125 0.00001 0.00000 0.00001 0.00001 -3.14124 D12 -3.07662 -0.00009 0.00000 -0.00011 -0.00011 -3.07673 D13 0.07125 -0.00001 0.00000 -0.00001 -0.00001 0.07123 D14 -1.58577 -0.00009 0.00000 -0.00010 -0.00010 -1.58587 D15 2.55536 -0.00001 0.00000 -0.00001 -0.00001 2.55534 D16 0.51041 0.00001 0.00000 0.00001 0.00001 0.51043 D17 1.47787 -0.00006 0.00000 -0.00007 -0.00007 1.47780 D18 -0.66419 0.00001 0.00000 0.00002 0.00002 -0.66417 D19 -2.70913 0.00004 0.00000 0.00004 0.00004 -2.70909 D20 -0.00432 0.00011 0.00000 0.00013 0.00013 -0.00419 D21 3.13176 -0.00001 0.00000 -0.00002 -0.00002 3.13175 D22 0.00094 -0.00015 0.00000 -0.00017 -0.00017 0.00077 D23 -3.13504 -0.00002 0.00000 -0.00003 -0.00003 -3.13507 D24 0.00302 0.00013 0.00000 0.00015 0.00015 0.00317 D25 3.13805 0.00004 0.00000 0.00005 0.00005 3.13809 D26 -0.00929 0.00002 0.00000 0.00002 0.00002 -0.00927 D27 -3.12736 -0.00015 0.00000 -0.00017 -0.00017 -3.12753 D28 0.01402 0.00006 0.00000 0.00007 0.00007 0.01409 D29 -3.13910 0.00009 0.00000 0.00010 0.00010 -3.13900 D30 0.94699 -0.00012 0.00000 -0.00013 -0.00013 0.94686 D31 3.06663 0.00011 0.00000 0.00013 0.00013 3.06676 D32 -1.09899 0.00001 0.00000 0.00001 0.00001 -1.09897 D33 3.07141 -0.00008 0.00000 -0.00009 -0.00009 3.07132 D34 -1.09214 0.00015 0.00000 0.00017 0.00017 -1.09197 D35 1.02543 0.00005 0.00000 0.00005 0.00005 1.02548 D36 -1.11569 -0.00012 0.00000 -0.00014 -0.00014 -1.11583 D37 1.00395 0.00011 0.00000 0.00013 0.00013 1.00407 D38 3.12151 0.00001 0.00000 0.00001 0.00001 3.12152 D39 -1.03751 -0.00010 0.00000 -0.00012 -0.00012 -1.03763 D40 1.09178 0.00005 0.00000 0.00006 0.00006 1.09184 D41 -3.12611 -0.00007 0.00000 -0.00008 -0.00008 -3.12619 D42 3.13403 -0.00021 0.00000 -0.00025 -0.00025 3.13379 D43 -1.01986 -0.00006 0.00000 -0.00007 -0.00007 -1.01993 D44 1.04544 -0.00018 0.00000 -0.00021 -0.00021 1.04522 D45 1.02514 0.00007 0.00000 0.00008 0.00008 1.02522 D46 -3.12875 0.00023 0.00000 0.00026 0.00026 -3.12849 D47 -1.06346 0.00010 0.00000 0.00012 0.00012 -1.06334 D48 -0.02699 0.00011 0.00000 0.00012 0.00012 -0.02687 D49 -3.13858 0.00012 0.00000 0.00014 0.00014 -3.13844 D50 2.04701 -0.00001 0.00000 -0.00001 -0.00001 2.04699 D51 -1.06458 0.00000 0.00000 0.00000 0.00000 -1.06458 D52 -2.12501 -0.00017 0.00000 -0.00020 -0.00020 -2.12521 D53 1.04658 -0.00016 0.00000 -0.00018 -0.00018 1.04640 D54 1.00529 0.00002 0.00000 0.00002 0.00002 1.00532 D55 3.10170 0.00004 0.00000 0.00005 0.00005 3.10175 D56 -1.09050 0.00004 0.00000 0.00005 0.00005 -1.09045 D57 -1.13302 -0.00001 0.00000 -0.00001 -0.00001 -1.13304 D58 0.96338 0.00001 0.00000 0.00001 0.00001 0.96339 D59 3.05437 0.00001 0.00000 0.00001 0.00001 3.05438 D60 3.08442 -0.00005 0.00000 -0.00006 -0.00006 3.08437 D61 -1.10236 -0.00003 0.00000 -0.00003 -0.00003 -1.10239 D62 0.98863 -0.00003 0.00000 -0.00003 -0.00003 0.98860 D63 2.38363 -0.00020 0.00000 -0.00023 -0.00023 2.38340 D64 -0.78360 -0.00002 0.00000 -0.00003 -0.00003 -0.78362 D65 -1.75200 -0.00012 0.00000 -0.00014 -0.00014 -1.75214 D66 1.36396 0.00006 0.00000 0.00007 0.00007 1.36402 D67 0.32095 -0.00006 0.00000 -0.00007 -0.00007 0.32089 D68 -2.84627 0.00012 0.00000 0.00014 0.00014 -2.84614 D69 -0.01218 -0.00011 0.00000 -0.00013 -0.00013 -0.01231 D70 -3.14126 -0.00014 0.00000 -0.00016 -0.00016 -3.14142 D71 3.10586 -0.00001 0.00000 -0.00001 -0.00001 3.10585 D72 -0.02321 -0.00004 0.00000 -0.00005 -0.00005 -0.02326 D73 2.85090 -0.00009 0.00000 -0.00010 -0.00010 2.85079 D74 -0.28861 -0.00011 0.00000 -0.00013 -0.00013 -0.28873 D75 -0.30379 -0.00006 0.00000 -0.00007 -0.00007 -0.30385 D76 2.83989 -0.00008 0.00000 -0.00009 -0.00009 2.83980 D77 3.12905 0.00007 0.00000 0.00008 0.00008 3.12913 D78 -0.02859 -0.00001 0.00000 -0.00001 -0.00001 -0.02861 D79 -0.01461 0.00009 0.00000 0.00010 0.00010 -0.01451 D80 3.11093 0.00001 0.00000 0.00001 0.00001 3.11093 D81 -3.13716 0.00006 0.00000 0.00007 0.00007 -3.13709 D82 0.00473 -0.00013 0.00000 -0.00014 -0.00014 0.00459 D83 0.00647 0.00004 0.00000 0.00005 0.00005 0.00652 D84 -3.13481 -0.00014 0.00000 -0.00017 -0.00017 -3.13498 D85 0.01254 -0.00016 0.00000 -0.00018 -0.00018 0.01236 D86 3.14041 -0.00002 0.00000 -0.00002 -0.00002 3.14039 D87 -3.11321 -0.00008 0.00000 -0.00009 -0.00009 -3.11330 D88 0.01466 0.00006 0.00000 0.00007 0.00007 0.01473 D89 3.13361 0.00017 0.00000 0.00019 0.00019 3.13380 D90 -0.00229 0.00011 0.00000 0.00012 0.00012 -0.00217 D91 0.00571 0.00003 0.00000 0.00003 0.00003 0.00574 D92 -3.13020 -0.00003 0.00000 -0.00004 -0.00004 -3.13023 D93 3.14157 -0.00004 0.00000 -0.00005 -0.00005 3.14152 D94 -0.00018 0.00003 0.00000 0.00004 0.00004 -0.00015 D95 -0.00572 0.00002 0.00000 0.00002 0.00002 -0.00570 D96 3.13571 0.00009 0.00000 0.00011 0.00011 3.13582 D97 0.00357 -0.00009 0.00000 -0.00011 -0.00011 0.00346 D98 -3.13833 0.00009 0.00000 0.00011 0.00011 -3.13822 D99 -3.13786 -0.00017 0.00000 -0.00020 -0.00020 -3.13806 D100 0.00342 0.00002 0.00000 0.00002 0.00002 0.00344 D101 -3.11341 0.00005 0.00000 0.00006 0.00006 -3.11335 D102 0.02582 -0.00003 0.00000 -0.00003 -0.00003 0.02579 D103 -0.00023 0.00004 0.00000 0.00005 0.00005 -0.00018 D104 3.13900 -0.00004 0.00000 -0.00005 -0.00005 3.13895 D105 -0.01970 -0.00005 0.00000 -0.00006 -0.00006 -0.01976 D106 3.11169 -0.00004 0.00000 -0.00004 -0.00004 3.11165 D107 -3.13219 -0.00004 0.00000 -0.00004 -0.00004 -3.13223 D108 -0.00079 -0.00002 0.00000 -0.00003 -0.00003 -0.00082 D109 -3.14004 -0.00011 0.00000 -0.00012 -0.00012 -3.14016 D110 0.00101 -0.00003 0.00000 -0.00003 -0.00003 0.00098 D111 0.00393 -0.00002 0.00000 -0.00003 -0.00003 0.00391 D112 -3.13821 0.00006 0.00000 0.00007 0.00007 -3.13814 D113 3.14029 0.00007 0.00000 0.00008 0.00008 3.14038 D114 -0.00141 0.00006 0.00000 0.00007 0.00007 -0.00135 D115 -0.00075 -0.00001 0.00000 -0.00001 -0.00001 -0.00076 D116 3.14073 -0.00002 0.00000 -0.00003 -0.00003 3.14070 D117 -0.00026 0.00003 0.00000 0.00003 0.00003 -0.00023 D118 3.14070 0.00001 0.00000 0.00002 0.00002 3.14071 D119 3.14144 0.00004 0.00000 0.00005 0.00005 3.14149 D120 -0.00078 0.00003 0.00000 0.00003 0.00003 -0.00075 D121 3.13262 0.00000 0.00000 0.00000 0.00000 3.13262 D122 0.00105 -0.00001 0.00000 -0.00001 -0.00001 0.00104 D123 -0.00835 0.00002 0.00000 0.00002 0.00002 -0.00833 D124 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 Item Value Threshold Converged? Maximum Force 0.043396 0.000002 NO RMS Force 0.002693 0.000001 NO Maximum Displacement 0.033566 0.000006 NO RMS Displacement 0.003141 0.000004 NO Predicted change in Energy=-2.368448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995386 7.918084 6.671663 2 9 0 -2.006207 10.824080 2.840467 3 9 0 2.388971 9.452002 -0.018124 4 8 0 1.073223 8.399247 4.464731 5 7 0 1.125931 11.169633 5.086780 6 7 0 2.155218 10.901680 5.921802 7 7 0 2.721093 12.535748 4.464265 8 7 0 -0.508120 7.370179 6.490612 9 7 0 3.788834 4.275985 11.992211 10 6 0 3.082386 11.746329 5.510424 11 6 0 1.483671 12.139235 4.226644 12 6 0 -0.099720 10.402445 5.144045 13 6 0 -0.063501 9.176844 4.190931 14 6 0 -1.363588 8.326302 4.373574 15 6 0 -1.371140 7.108147 3.438276 16 6 0 -1.496015 7.866830 5.802159 17 6 0 -2.212077 7.227632 8.036185 18 6 0 -0.890890 7.009565 7.766195 19 6 0 2.995378 4.747110 11.274177 20 6 0 0.109105 6.431536 8.683233 21 6 0 -0.123992 6.371469 10.062561 22 6 0 0.814863 5.813336 10.915050 23 6 0 2.015302 5.317671 10.393668 24 6 0 2.265154 5.382885 9.018802 25 6 0 1.314658 5.934901 8.174204 26 6 0 0.058955 9.656628 2.747628 27 6 0 1.179279 9.323478 1.988634 28 6 0 1.297993 9.791291 0.690011 29 6 0 0.336487 10.592581 0.096945 30 6 0 -0.786154 10.932497 0.843549 31 6 0 -0.903522 10.463176 2.140464 32 1 0 4.052055 11.798549 5.984805 33 1 0 0.820567 12.520417 3.463447 34 1 0 0.912626 7.960036 5.318822 35 1 0 -2.219995 8.961508 4.136581 36 1 0 -2.762626 7.006320 8.938267 37 1 0 -1.038794 6.776192 10.481272 38 1 0 0.628130 5.771234 11.981905 39 1 0 3.198116 5.003054 8.618375 40 1 0 1.503543 5.984164 7.108422 41 1 0 1.952712 8.702029 2.419333 42 1 0 0.463949 10.940365 -0.920911 43 1 0 -1.569813 11.556995 0.431645 44 1 0 -0.937502 11.056009 4.898905 45 1 0 -0.207702 10.065767 6.175451 46 1 0 -0.489967 6.489402 3.619927 47 1 0 -2.265992 6.505020 3.608220 48 1 0 -1.364859 7.427419 2.393726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909313 0.000000 3 F 8.723385 5.419569 0.000000 4 O 4.653563 4.242751 4.789100 0.000000 5 N 5.483583 3.869834 5.532230 2.839852 0.000000 6 N 5.999405 5.178620 6.118735 3.091268 1.352218 7 N 7.672912 5.283361 5.450835 4.452653 2.190511 8 N 2.553326 5.243783 7.422315 2.768360 4.367690 9 N 9.359421 12.657586 13.152905 9.002155 10.114268 10 C 7.276212 5.820052 6.025745 4.041432 2.083212 11 C 6.622552 3.978740 5.104786 3.769969 1.344597 12 C 4.109811 3.019758 5.809037 2.418690 1.447092 13 C 4.041592 2.882923 4.879187 1.404195 2.487670 14 C 2.847916 3.000379 5.885228 2.439606 3.845894 15 C 3.707960 3.816915 5.619501 2.948807 5.044660 16 C 1.734007 4.216307 7.175066 2.945024 4.277251 17 C 1.718201 6.322365 9.538833 4.992109 5.948164 18 C 2.540140 6.329080 8.793100 4.085170 5.343500 19 C 8.193135 11.535722 12.248256 7.962495 9.111944 20 C 3.986741 7.609659 9.488657 4.753648 6.034731 21 C 4.704796 8.690634 10.836275 6.072965 7.024463 22 C 6.079004 9.912864 11.629789 6.954156 7.921831 23 C 6.761839 10.175653 11.208824 6.748030 7.949811 24 C 6.293614 9.274856 9.911563 5.590948 7.088377 25 C 4.976658 7.961216 8.979888 4.459986 6.080315 26 C 5.267788 2.374122 3.622185 2.357582 2.983162 27 C 6.429131 3.622810 2.346688 2.645092 3.606889 28 C 7.597511 4.075396 1.344174 4.029494 4.610966 29 C 7.840997 3.615069 2.350925 4.942778 5.084748 30 C 6.923461 2.342640 3.607737 4.794539 4.660183 31 C 5.602246 1.355054 4.064785 3.683686 3.646716 32 H 8.074417 6.894853 6.656372 4.768576 3.124771 33 H 6.784955 3.355044 4.898611 4.248582 2.133793 34 H 4.135758 4.781692 5.734854 0.973739 3.225035 35 H 2.848966 2.279208 6.224526 3.356949 4.119941 36 H 2.454176 7.233990 10.617779 6.055287 6.876627 37 H 4.432300 8.700757 11.364279 6.579793 7.286213 38 H 6.777721 10.772042 12.674751 7.975742 8.771162 39 H 7.116639 9.713575 9.748691 5.770793 7.402217 40 H 4.916418 7.345649 7.974806 3.606508 5.578415 41 H 6.571192 4.511485 2.587272 2.246961 3.726648 42 H 8.874028 4.501462 2.595372 5.986121 6.048399 43 H 7.362864 2.555392 4.506135 5.763922 5.393270 44 H 4.150197 2.330898 6.149425 3.360046 2.075081 45 H 3.553865 3.864165 6.743870 2.710096 2.045067 46 H 4.198970 4.657894 5.504607 2.608594 5.164044 47 H 3.451586 4.394452 6.595737 3.933454 5.953981 48 H 4.604359 3.485429 4.899714 3.343315 5.240300 6 7 8 9 10 6 N 0.000000 7 N 2.261594 0.000000 8 N 4.459642 6.420047 0.000000 9 N 9.133368 11.226475 7.635800 0.000000 10 C 1.319964 1.359472 5.744840 9.915577 0.000000 11 C 2.203651 1.320947 5.642400 11.289310 2.087668 12 C 2.436983 3.601399 3.342853 9.977562 3.473624 13 C 3.300559 4.371603 2.958084 9.985934 4.270823 14 C 4.627265 5.866199 2.475449 10.049684 5.723260 15 C 5.744040 6.874437 3.182801 10.383462 6.755771 16 C 4.749330 6.432166 1.302523 8.896097 6.008110 17 C 6.086255 8.079039 2.304904 7.770026 7.404690 18 C 5.275331 7.381590 1.379734 6.872517 6.581213 19 C 8.199544 10.349542 6.483631 1.169233 9.067386 20 C 5.638641 7.866612 2.463657 5.397790 6.866888 21 C 6.547022 8.799646 3.728779 4.839919 7.738988 22 C 7.253987 9.509846 4.873365 3.516850 8.339787 23 C 7.155300 9.367849 5.080776 2.604970 8.143242 24 C 6.329344 8.492064 4.246425 3.519658 7.312319 25 C 5.518039 7.701487 2.866535 4.842595 6.632743 26 C 4.002481 4.280556 4.422596 11.328091 4.597938 27 C 4.348907 4.338735 5.189461 11.504718 4.679213 28 C 5.416589 4.878755 6.539939 12.820399 5.499329 29 C 6.110015 5.341884 7.209453 13.903793 6.178742 30 C 5.868668 5.289687 6.682569 13.767075 6.116180 31 C 4.883307 4.778435 5.352267 12.544180 5.374996 32 H 2.099127 2.151039 6.376637 9.630534 1.080751 33 H 3.231890 2.147993 6.119975 12.227882 3.147246 34 H 3.249752 4.993793 1.933789 8.147327 4.368133 35 H 5.108206 6.107121 3.317274 10.943997 6.144748 36 H 6.961184 8.981228 3.347567 7.726768 8.269339 37 H 6.928934 9.138578 4.069373 5.642692 8.148356 38 H 8.085687 10.327346 5.831122 3.496559 9.143588 39 H 6.569090 8.615432 4.885370 3.501478 7.425936 40 H 5.100462 7.169188 2.519824 5.656132 6.184569 41 H 4.140864 4.412432 4.940125 10.705195 4.483165 42 H 7.048731 6.053104 8.283829 14.906963 6.990556 43 H 6.666867 5.969243 7.440948 14.675657 6.890051 44 H 3.261143 3.970373 4.037728 10.891372 4.124318 45 H 2.519222 4.196047 2.730526 9.128449 3.753829 46 H 5.635941 6.897980 3.002821 9.659321 6.631061 47 H 6.650592 7.872326 3.485226 10.579264 7.726244 48 H 6.075257 6.861281 4.185900 11.341209 6.938645 11 12 13 14 15 11 C 0.000000 12 C 2.522934 0.000000 13 C 3.342272 1.553009 0.000000 14 C 4.760981 2.549776 1.564291 0.000000 15 C 5.838093 3.921550 2.560453 1.535819 0.000000 16 C 5.441895 2.968518 2.522755 1.506488 2.485787 17 C 7.231528 4.786017 4.816823 3.916852 4.675705 18 C 6.669368 4.360419 4.261946 3.669757 4.355599 19 C 10.324557 8.896120 8.896721 8.912324 9.275900 20 C 7.370784 5.323305 5.267570 4.932761 5.491676 21 C 8.361198 6.359336 6.507674 6.141868 6.780798 22 C 9.230334 7.429729 7.569576 7.338361 7.896663 23 C 9.211327 7.608336 7.595300 7.530623 7.940483 24 C 8.320082 6.767744 6.566970 6.588597 6.880511 25 C 7.355648 5.580437 5.317517 5.228440 5.569473 26 C 3.221901 2.514803 1.525881 2.537144 3.002819 27 C 3.609687 3.571642 2.533005 3.626082 3.676111 28 C 4.249129 4.708028 3.806265 4.774813 4.677232 29 C 4.556598 5.069482 4.350290 5.129896 5.120719 30 C 4.248960 4.387073 3.848313 4.425693 4.658376 31 C 3.586086 3.109869 2.562167 3.124847 3.627561 32 H 3.131101 4.460182 5.198954 6.631875 7.608925 33 H 1.080499 2.856071 3.534160 4.815544 5.839254 34 H 4.357138 2.649670 1.924989 2.491745 3.078597 35 H 4.880902 2.754423 2.167900 1.092285 2.154793 36 H 8.159488 5.746377 5.876534 4.953391 5.674196 37 H 8.616578 6.520549 6.803140 6.309699 7.058643 38 H 10.071121 8.290610 8.530875 8.269342 8.875698 39 H 8.552877 7.218041 6.903690 7.061973 7.221007 40 H 6.796318 5.094157 4.600063 4.602764 4.795530 41 H 3.911618 3.811554 2.725641 3.867567 3.824487 42 H 5.382792 6.114800 5.433152 6.181002 6.087361 43 H 4.905587 5.069603 4.697481 5.100854 5.373225 44 H 2.736310 1.090468 2.190061 2.812264 4.231678 45 H 3.310266 1.090326 2.179289 2.758364 4.194429 46 H 6.015311 4.217479 2.780335 2.169193 1.091929 47 H 6.796087 4.716080 3.511290 2.171903 1.092429 48 H 5.803011 4.244480 2.825591 2.174348 1.092272 16 17 18 19 20 16 C 0.000000 17 C 2.431499 0.000000 18 C 2.226773 1.366010 0.000000 19 C 7.736164 6.614769 5.703307 0.000000 20 C 3.596814 2.537780 1.474811 4.228575 0.000000 21 C 4.719065 3.033037 2.503716 3.719815 1.400174 22 C 5.974834 4.410268 3.775691 2.453662 2.421006 23 C 6.317398 5.203500 4.267560 1.435752 2.792825 24 C 5.537433 4.941075 3.765066 2.454414 2.420914 25 C 4.154375 3.758732 2.487130 3.720954 1.399684 26 C 3.866713 6.247115 5.752840 10.267813 6.755379 27 C 4.880778 7.243393 6.558964 10.510122 7.370635 28 C 6.135478 8.535760 7.912117 11.846917 8.751743 29 C 6.583103 8.991640 8.553470 12.890684 9.544126 30 C 5.872821 8.215430 7.957599 12.702637 9.084095 31 C 4.527700 6.851319 6.601245 11.458601 7.751604 32 H 6.802416 8.021271 7.109179 8.877883 7.185624 33 H 5.700175 7.623675 7.198070 11.232168 8.051510 34 H 2.458425 4.205263 3.185231 7.080042 3.781696 35 H 2.120523 4.267704 4.330208 9.793188 5.700659 36 H 3.489979 1.079739 2.208430 6.611741 2.939772 37 H 4.826245 2.749335 2.729099 4.584803 2.160880 38 H 6.862418 5.075094 4.648989 2.674616 3.403913 39 H 6.177957 5.878595 4.633818 2.675797 3.403933 40 H 3.774665 4.026510 2.686526 4.594495 2.150495 41 H 4.902529 7.146211 6.288039 9.753809 6.913065 42 H 7.647728 10.058582 9.630815 13.909878 10.615792 43 H 6.516532 8.774104 8.656540 13.593233 9.857880 44 H 3.361350 5.111119 4.959560 9.793562 6.066489 45 H 2.575737 3.941428 3.512490 8.033980 4.426847 46 H 2.769761 4.797289 4.197957 8.588989 5.098951 47 H 2.694579 4.486864 4.408427 9.462513 5.603771 48 H 3.439142 5.709206 5.409498 10.249787 6.536227 21 22 23 24 25 21 C 0.000000 22 C 1.385532 0.000000 23 C 2.407634 1.399492 0.000000 24 C 2.788324 2.425775 1.398905 0.000000 25 C 2.413752 2.788693 2.407882 1.386185 0.000000 26 C 8.020847 9.058094 9.006430 7.903153 6.698939 27 C 8.694893 9.598687 9.348263 8.132076 7.054223 28 C 10.077793 10.982211 10.709284 9.473025 8.419333 29 C 10.832513 11.836444 11.690406 10.510006 9.375122 30 C 10.306872 11.410705 11.427125 10.341346 9.117449 31 C 8.950383 10.078056 10.154365 9.119287 7.863308 32 H 7.969985 8.402946 8.098655 7.318395 6.831484 33 H 9.069182 10.025535 10.066524 9.159322 8.111990 34 H 5.108931 5.994634 5.826839 4.707536 3.523636 35 H 6.798438 8.066535 8.388470 7.533869 6.160886 36 H 2.937595 4.257853 5.272412 5.283995 4.284388 37 H 1.084427 2.133377 3.385626 3.872492 3.401333 38 H 2.147057 1.083893 2.156957 3.407439 3.872557 39 H 3.872291 3.407516 2.156315 1.083989 2.147799 40 H 3.394969 3.872193 3.391011 2.142695 1.083511 41 H 8.256097 9.045244 8.663014 7.393736 6.417371 42 H 11.910380 12.903470 12.729536 11.529433 10.416309 43 H 11.033341 12.189260 12.289187 11.250150 9.993765 44 H 7.019264 8.170092 8.475848 7.708106 6.482713 45 H 5.363252 6.449233 6.729006 6.010745 4.834941 46 H 6.454097 7.441670 7.316617 6.161405 4.930069 47 H 6.801802 7.959890 8.110584 7.145969 5.830463 48 H 7.840013 8.942562 8.937315 7.826158 6.543802 26 27 28 29 30 26 C 0.000000 27 C 1.393624 0.000000 28 C 2.405647 1.385411 0.000000 29 C 2.824739 2.428870 1.385022 0.000000 30 C 2.442860 2.786233 2.381092 1.390426 0.000000 31 C 1.394822 2.379081 2.720646 2.393813 1.384206 32 H 5.568842 5.508921 6.296729 7.065883 7.112723 33 H 3.048563 3.538951 3.920206 3.909504 3.459322 34 H 3.196595 3.608356 4.992784 5.876243 5.634665 35 H 2.757897 4.037297 4.994359 5.051204 4.096920 36 H 7.301333 8.318969 9.606165 10.031687 9.211176 37 H 8.325336 9.139661 10.508101 11.148563 10.498780 38 H 10.034547 10.620155 12.004851 12.828980 12.357258 39 H 8.122547 8.166715 9.454980 10.585202 10.558439 40 H 5.881357 6.121143 7.465418 8.471147 8.305260 41 H 2.146009 1.081618 2.146090 3.402919 3.867748 42 H 3.907707 3.404625 2.147340 1.083158 2.162439 43 H 3.409993 3.869150 3.377688 2.162429 1.083413 44 H 2.753032 3.994009 4.930694 4.989653 4.060058 45 H 3.462437 4.472600 5.694954 6.125513 5.432771 46 H 3.330698 3.671442 4.762739 5.470879 5.247580 47 H 4.009816 4.736735 5.658402 5.984154 5.425484 48 H 2.668683 3.198715 3.947318 4.264743 3.876019 31 32 33 34 35 31 C 0.000000 32 H 6.412482 0.000000 33 H 2.992492 4.161834 0.000000 34 H 4.434643 5.003372 4.924222 0.000000 35 H 2.823578 7.127647 4.729055 3.494846 0.000000 36 H 7.849601 8.839020 8.556762 5.245706 5.212810 37 H 9.120374 8.447427 9.257602 5.644502 6.813658 38 H 11.009734 9.166079 10.869804 7.019150 8.935255 39 H 9.412741 7.337824 9.420020 4.985405 8.069186 40 H 7.108876 6.447054 7.514978 2.730553 5.617931 41 H 3.367117 5.168004 4.117282 3.168496 4.519707 42 H 3.386695 7.829426 4.674007 6.929498 6.057859 43 H 2.135520 7.905779 3.979186 6.556304 4.570103 44 H 2.821631 5.160061 2.701080 3.631026 2.571548 45 H 4.113784 4.602653 3.799685 2.534374 3.070130 46 H 4.260366 7.376290 6.173745 2.648825 3.061248 47 H 4.435947 8.578305 6.762603 3.891894 2.513088 48 H 3.081038 7.832343 5.644380 3.745238 2.474315 36 37 38 39 40 36 H 0.000000 37 H 2.324956 0.000000 38 H 4.720848 2.457738 0.000000 39 H 6.296496 4.956391 4.302123 0.000000 40 H 4.753245 4.297313 4.956060 2.472674 0.000000 41 H 8.222307 8.812083 10.088948 7.325406 5.438391 42 H 11.094633 12.231449 13.900703 11.563966 9.492885 43 H 9.720805 11.141501 13.103988 11.519976 9.223953 44 H 6.003957 7.034907 8.974907 8.220467 6.046841 45 H 4.849846 5.481980 7.270251 6.572560 4.523083 46 H 5.806627 6.889231 8.466911 6.387148 4.049560 47 H 5.376555 6.987016 8.890050 7.563996 5.170309 48 H 6.705378 8.120272 9.932177 8.089780 5.704303 41 42 43 44 45 41 H 0.000000 42 H 4.287633 0.000000 43 H 4.950749 2.519094 0.000000 44 H 4.476923 5.987295 4.539517 0.000000 45 H 4.542641 7.181531 6.088547 1.772782 0.000000 46 H 3.507681 6.429638 6.083726 4.763400 4.404630 47 H 4.902832 6.902021 6.008140 4.913477 4.848314 48 H 3.554091 5.164509 4.576589 4.430037 4.754087 46 47 48 46 H 0.000000 47 H 1.776132 0.000000 48 H 1.774509 1.771399 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319402 0.0729071 0.0654436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.6272813382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.5848515568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.001062 -0.000200 0.000346 Rot= 1.000000 0.000000 -0.000010 -0.000028 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3659 3471. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2259 853. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99436586 A.U. after 11 cycles NFock= 11 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 0.000129818 0.000232865 0.000100788 2 9 -0.000030985 -0.000028953 -0.000023232 3 9 0.000043984 0.000097813 0.000037825 4 8 0.000090050 0.000135006 -0.000110532 5 7 0.000001959 -0.000060182 -0.000066528 6 7 -0.000060154 0.000093831 0.000104261 7 7 -0.000109433 0.000171008 0.000207318 8 7 0.000049820 0.000009601 0.000008843 9 7 -0.015007815 0.009231368 -0.013723729 10 6 0.000095191 -0.000135960 -0.000164222 11 6 0.000129597 -0.000048842 -0.000136424 12 6 0.000053855 0.000267938 -0.000100421 13 6 0.000003763 -0.000893364 0.000202267 14 6 0.000079071 0.000016254 -0.000058103 15 6 -0.000064100 0.000101017 -0.000015274 16 6 -0.000293586 -0.000265950 -0.000080519 17 6 -0.000010247 -0.000162541 0.000006506 18 6 0.000039341 0.000086091 -0.000050279 19 6 0.014543981 -0.009336065 0.013463646 20 6 0.000007181 0.000092916 0.000025387 21 6 -0.000139805 -0.000332877 -0.000030208 22 6 -0.000045575 0.000423994 0.000156089 23 6 0.000459198 -0.000036274 0.000270565 24 6 0.000108998 0.000091611 -0.000201359 25 6 0.000166936 0.000317800 0.000060992 26 6 -0.000028651 0.000346328 0.000098487 27 6 -0.000067024 -0.000118535 -0.000102922 28 6 -0.000044220 -0.000129487 -0.000062003 29 6 -0.000011412 0.000016316 0.000034093 30 6 0.000011647 0.000026607 -0.000012739 31 6 0.000045501 0.000037758 0.000018589 32 1 -0.000001839 -0.000019131 0.000007310 33 1 -0.000029601 -0.000053419 0.000001385 34 1 0.000020772 0.000094464 0.000050499 35 1 0.000053430 0.000095673 0.000059691 36 1 -0.000044797 -0.000017151 -0.000030352 37 1 0.000015654 -0.000024144 0.000040394 38 1 -0.000001095 -0.000024135 -0.000008818 39 1 -0.000074906 -0.000136109 -0.000026754 40 1 -0.000050769 -0.000206203 -0.000015339 41 1 0.000009052 0.000044623 0.000049591 42 1 0.000016586 0.000013621 0.000004697 43 1 -0.000009138 -0.000008472 0.000004691 44 1 -0.000070115 -0.000088465 0.000024576 45 1 -0.000004980 0.000083291 0.000028548 46 1 0.000012076 0.000003379 -0.000018176 47 1 0.000002313 -0.000012182 -0.000031176 48 1 0.000010469 0.000007268 0.000002073 ------------------------------------------------------------------- Cartesian Forces: Max 0.015007815 RMS 0.002610606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022331915 RMS 0.001387106 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00319536 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000253 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 3.27680 -0.00005 0.00000 -0.00011 -0.00011 3.27669 R2 3.24693 -0.00002 0.00000 -0.00005 -0.00005 3.24688 R3 2.56068 0.00000 0.00000 0.00001 0.00001 2.56069 R4 2.54012 -0.00001 0.00000 -0.00002 -0.00002 2.54010 R5 2.65354 -0.00005 0.00000 -0.00011 -0.00011 2.65344 R6 1.84010 0.00000 0.00000 0.00000 0.00000 1.84010 R7 2.55532 0.00000 0.00000 -0.00001 -0.00001 2.55531 R8 2.54092 0.00001 0.00000 0.00002 0.00002 2.54094 R9 2.73461 -0.00001 0.00000 -0.00002 -0.00002 2.73459 R10 2.49437 0.00000 0.00000 0.00001 0.00001 2.49438 R11 2.56903 0.00000 0.00000 -0.00001 -0.00001 2.56902 R12 2.49623 0.00000 0.00000 -0.00001 -0.00001 2.49622 R13 2.46141 0.00001 0.00000 0.00003 0.00003 2.46144 R14 2.60732 -0.00002 0.00000 -0.00005 -0.00005 2.60726 R15 2.20953 -0.02233 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93476 0.00011 0.00000 0.00025 0.00025 2.93501 R19 2.06069 0.00000 0.00000 -0.00001 -0.00001 2.06068 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95608 -0.00006 0.00000 -0.00013 -0.00013 2.95595 R22 2.88350 0.00004 0.00000 0.00010 0.00010 2.88360 R23 2.90228 -0.00004 0.00000 -0.00008 -0.00008 2.90220 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R26 2.06345 0.00001 0.00000 0.00001 0.00001 2.06346 R27 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58138 0.00001 0.00000 0.00002 0.00002 2.58140 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78699 -0.00003 0.00000 -0.00006 -0.00006 2.78692 R32 2.71318 -0.00043 0.00000 -0.00097 -0.00097 2.71221 R33 2.64594 0.00006 0.00000 0.00012 0.00012 2.64607 R34 2.64502 0.00005 0.00000 0.00012 0.00012 2.64514 R35 2.61828 -0.00007 0.00000 -0.00017 -0.00017 2.61811 R36 2.04927 -0.00001 0.00000 -0.00001 -0.00001 2.04926 R37 2.64466 0.00016 0.00000 0.00035 0.00035 2.64501 R38 2.04826 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64355 0.00015 0.00000 0.00033 0.00033 2.64388 R40 2.61951 -0.00007 0.00000 -0.00015 -0.00015 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04843 R42 2.04754 0.00000 0.00000 -0.00001 -0.00001 2.04753 R43 2.63357 0.00001 0.00000 0.00001 0.00001 2.63358 R44 2.63583 0.00000 0.00000 0.00001 0.00001 2.63584 R45 2.61805 0.00000 0.00000 -0.00001 -0.00001 2.61804 R46 2.04396 0.00000 0.00000 0.00000 0.00000 2.04397 R47 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R48 2.62752 -0.00001 0.00000 -0.00001 -0.00001 2.62751 R49 2.04687 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61577 0.00000 0.00000 0.00001 0.00001 2.61578 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56294 0.00002 0.00000 0.00004 0.00004 1.56298 A2 1.86220 -0.00005 0.00000 -0.00011 -0.00011 1.86209 A3 1.91283 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.11205 -0.00003 0.00000 -0.00006 -0.00006 2.11199 A5 2.25617 0.00003 0.00000 0.00007 0.00007 2.25624 A6 1.78791 0.00000 0.00000 0.00001 0.00001 1.78792 A7 1.78552 0.00001 0.00000 0.00002 0.00002 1.78554 A8 1.95833 -0.00002 0.00000 -0.00005 -0.00005 1.95828 A9 2.00947 0.00000 0.00000 -0.00001 -0.00001 2.00946 A10 2.12274 -0.00002 0.00000 -0.00004 -0.00004 2.12270 A11 2.15096 0.00002 0.00000 0.00005 0.00005 2.15101 A12 1.92903 -0.00001 0.00000 -0.00001 -0.00001 1.92902 A13 2.14475 -0.00006 0.00000 -0.00012 -0.00012 2.14463 A14 2.20938 0.00006 0.00000 0.00013 0.00013 2.20952 A15 1.95449 0.00000 0.00000 0.00000 0.00000 1.95449 A16 1.90082 0.00008 0.00000 0.00017 0.00017 1.90100 A17 1.85982 -0.00005 0.00000 -0.00011 -0.00011 1.85972 A18 1.93151 -0.00009 0.00000 -0.00021 -0.00021 1.93130 A19 1.91684 0.00010 0.00000 0.00022 0.00022 1.91706 A20 1.89825 -0.00003 0.00000 -0.00007 -0.00007 1.89818 A21 1.91371 0.00000 0.00000 0.00001 0.00001 1.91372 A22 1.92723 0.00019 0.00000 0.00042 0.00042 1.92764 A23 1.86878 0.00001 0.00000 0.00003 0.00003 1.86880 A24 1.91565 -0.00003 0.00000 -0.00006 -0.00006 1.91558 A25 1.91159 -0.00022 0.00000 -0.00050 -0.00050 1.91110 A26 1.92634 0.00004 0.00000 0.00010 0.00010 1.92644 A27 1.94362 0.00002 0.00000 0.00004 0.00004 1.94366 A28 1.92795 -0.00004 0.00000 -0.00009 -0.00009 1.92786 A29 1.88609 -0.00007 0.00000 -0.00016 -0.00016 1.88593 A30 1.91257 0.00012 0.00000 0.00027 0.00027 1.91284 A31 1.90209 0.00001 0.00000 0.00002 0.00002 1.90211 A32 1.89040 -0.00004 0.00000 -0.00009 -0.00009 1.89032 A33 1.92215 0.00000 0.00000 0.00001 0.00001 1.92216 A34 1.92537 0.00005 0.00000 0.00012 0.00012 1.92549 A35 1.92891 -0.00002 0.00000 -0.00005 -0.00005 1.92886 A36 1.89896 -0.00001 0.00000 -0.00003 -0.00003 1.89894 A37 1.89661 -0.00001 0.00000 -0.00002 -0.00002 1.89659 A38 1.89110 -0.00001 0.00000 -0.00003 -0.00003 1.89107 A39 1.98455 0.00000 0.00000 0.00001 0.00001 1.98456 A40 2.14421 0.00007 0.00000 0.00016 0.00016 2.14438 A41 2.15417 -0.00007 0.00000 -0.00016 -0.00016 2.15401 A42 1.92636 -0.00003 0.00000 -0.00006 -0.00006 1.92629 A43 2.10994 -0.00003 0.00000 -0.00007 -0.00007 2.10987 A44 2.24666 0.00006 0.00000 0.00013 0.00013 2.24679 A45 1.99251 0.00002 0.00000 0.00006 0.00006 1.99257 A46 2.08196 0.00000 0.00000 0.00001 0.00001 2.08197 A47 2.20865 -0.00003 0.00000 -0.00006 -0.00006 2.20859 A48 2.11353 -0.00003 0.00000 -0.00006 -0.00006 2.11347 A49 2.09086 -0.00002 0.00000 -0.00005 -0.00005 2.09082 A50 2.07879 0.00005 0.00000 0.00011 0.00011 2.07890 A51 2.10667 0.00001 0.00000 0.00001 0.00001 2.10668 A52 2.09994 0.00005 0.00000 0.00010 0.00010 2.10004 A53 2.07647 -0.00005 0.00000 -0.00012 -0.00012 2.07635 A54 2.08827 -0.00005 0.00000 -0.00011 -0.00011 2.08816 A55 2.09962 0.00003 0.00000 0.00007 0.00007 2.09969 A56 2.09522 0.00002 0.00000 0.00004 0.00004 2.09526 A57 2.09186 -0.00004 0.00000 -0.00009 -0.00009 2.09177 A58 2.09363 0.00000 0.00000 0.00000 0.00000 2.09364 A59 2.09768 0.00004 0.00000 0.00009 0.00009 2.09777 A60 2.08854 -0.00006 0.00000 -0.00012 -0.00012 2.08842 A61 2.09490 0.00004 0.00000 0.00009 0.00009 2.09499 A62 2.09974 0.00002 0.00000 0.00004 0.00004 2.09978 A63 2.10633 0.00001 0.00000 0.00003 0.00003 2.10636 A64 2.08488 0.00004 0.00000 0.00008 0.00008 2.08497 A65 2.09197 -0.00005 0.00000 -0.00011 -0.00011 2.09186 A66 2.09959 -0.00003 0.00000 -0.00008 -0.00008 2.09951 A67 2.13907 0.00004 0.00000 0.00010 0.00010 2.13917 A68 2.04415 -0.00001 0.00000 -0.00002 -0.00002 2.04413 A69 2.09285 0.00002 0.00000 0.00004 0.00004 2.09289 A70 2.08900 -0.00004 0.00000 -0.00010 -0.00010 2.08890 A71 2.10133 0.00003 0.00000 0.00006 0.00006 2.10139 A72 2.06932 0.00002 0.00000 0.00004 0.00004 2.06936 A73 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A74 2.13796 -0.00002 0.00000 -0.00004 -0.00004 2.13792 A75 2.06238 0.00001 0.00000 0.00003 0.00003 2.06241 A76 2.10186 -0.00002 0.00000 -0.00003 -0.00003 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0.01422 D29 -3.13900 0.00008 0.00000 0.00018 0.00018 -3.13882 D30 0.94686 -0.00011 0.00000 -0.00024 -0.00024 0.94662 D31 3.06676 0.00011 0.00000 0.00024 0.00024 3.06700 D32 -1.09897 0.00001 0.00000 0.00001 0.00001 -1.09896 D33 3.07132 -0.00007 0.00000 -0.00016 -0.00016 3.07115 D34 -1.09197 0.00014 0.00000 0.00032 0.00032 -1.09165 D35 1.02548 0.00004 0.00000 0.00009 0.00009 1.02557 D36 -1.11583 -0.00011 0.00000 -0.00025 -0.00025 -1.11608 D37 1.00407 0.00011 0.00000 0.00024 0.00024 1.00431 D38 3.12152 0.00000 0.00000 0.00000 0.00000 3.12153 D39 -1.03763 -0.00009 0.00000 -0.00020 -0.00020 -1.03783 D40 1.09184 0.00005 0.00000 0.00011 0.00011 1.09195 D41 -3.12619 -0.00007 0.00000 -0.00015 -0.00015 -3.12634 D42 3.13379 -0.00020 0.00000 -0.00044 -0.00044 3.13334 D43 -1.01993 -0.00006 0.00000 -0.00013 -0.00013 -1.02006 D44 1.04522 -0.00017 0.00000 -0.00039 -0.00039 1.04484 D45 1.02522 0.00007 0.00000 0.00015 0.00015 1.02537 D46 -3.12849 0.00021 0.00000 0.00046 0.00046 -3.12803 D47 -1.06334 0.00009 0.00000 0.00021 0.00021 -1.06313 D48 -0.02687 0.00009 0.00000 0.00021 0.00021 -0.02666 D49 -3.13844 0.00011 0.00000 0.00024 0.00024 -3.13820 D50 2.04699 -0.00001 0.00000 -0.00003 -0.00003 2.04696 D51 -1.06458 0.00000 0.00000 0.00000 0.00000 -1.06458 D52 -2.12521 -0.00016 0.00000 -0.00037 -0.00037 -2.12558 D53 1.04640 -0.00015 0.00000 -0.00034 -0.00034 1.04606 D54 1.00532 0.00003 0.00000 0.00006 0.00006 1.00538 D55 3.10175 0.00005 0.00000 0.00011 0.00011 3.10186 D56 -1.09045 0.00005 0.00000 0.00011 0.00011 -1.09034 D57 -1.13304 -0.00002 0.00000 -0.00005 -0.00005 -1.13308 D58 0.96339 0.00000 0.00000 0.00000 0.00000 0.96340 D59 3.05438 0.00000 0.00000 0.00001 0.00001 3.05438 D60 3.08437 -0.00005 0.00000 -0.00011 -0.00011 3.08426 D61 -1.10239 -0.00003 0.00000 -0.00006 -0.00006 -1.10245 D62 0.98860 -0.00003 0.00000 -0.00006 -0.00006 0.98854 D63 2.38340 -0.00020 0.00000 -0.00044 -0.00044 2.38295 D64 -0.78362 -0.00003 0.00000 -0.00006 -0.00006 -0.78368 D65 -1.75214 -0.00012 0.00000 -0.00027 -0.00027 -1.75241 D66 1.36402 0.00005 0.00000 0.00012 0.00012 1.36414 D67 0.32089 -0.00006 0.00000 -0.00014 -0.00014 0.32075 D68 -2.84614 0.00011 0.00000 0.00025 0.00025 -2.84589 D69 -0.01231 -0.00010 0.00000 -0.00023 -0.00023 -0.01254 D70 -3.14142 -0.00013 0.00000 -0.00028 -0.00028 3.14148 D71 3.10585 -0.00001 0.00000 -0.00003 -0.00003 3.10582 D72 -0.02326 -0.00004 0.00000 -0.00009 -0.00009 -0.02335 D73 2.85079 -0.00008 0.00000 -0.00018 -0.00018 2.85061 D74 -0.28873 -0.00010 0.00000 -0.00023 -0.00023 -0.28896 D75 -0.30385 -0.00005 0.00000 -0.00012 -0.00012 -0.30398 D76 2.83980 -0.00007 0.00000 -0.00017 -0.00017 2.83964 D77 3.12913 0.00006 0.00000 0.00013 0.00013 3.12926 D78 -0.02861 -0.00001 0.00000 -0.00003 -0.00003 -0.02864 D79 -0.01451 0.00008 0.00000 0.00018 0.00018 -0.01434 D80 3.11093 0.00001 0.00000 0.00001 0.00001 3.11095 D81 -3.13709 0.00006 0.00000 0.00014 0.00014 -3.13695 D82 0.00459 -0.00012 0.00000 -0.00027 -0.00027 0.00432 D83 0.00652 0.00004 0.00000 0.00010 0.00010 0.00662 D84 -3.13498 -0.00014 0.00000 -0.00031 -0.00031 -3.13529 D85 0.01236 -0.00015 0.00000 -0.00034 -0.00034 0.01202 D86 3.14039 -0.00002 0.00000 -0.00004 -0.00004 3.14035 D87 -3.11330 -0.00008 0.00000 -0.00018 -0.00018 -3.11348 D88 0.01473 0.00005 0.00000 0.00012 0.00012 0.01485 D89 3.13380 0.00017 0.00000 0.00038 0.00038 3.13418 D90 -0.00217 0.00010 0.00000 0.00023 0.00023 -0.00194 D91 0.00574 0.00003 0.00000 0.00007 0.00007 0.00581 D92 -3.13023 -0.00003 0.00000 -0.00007 -0.00007 -3.13031 D93 3.14152 -0.00005 0.00000 -0.00010 -0.00010 3.14142 D94 -0.00015 0.00003 0.00000 0.00007 0.00007 -0.00008 D95 -0.00570 0.00002 0.00000 0.00004 0.00004 -0.00565 D96 3.13582 0.00009 0.00000 0.00021 0.00021 3.13603 D97 0.00346 -0.00009 0.00000 -0.00021 -0.00021 0.00325 D98 -3.13822 0.00009 0.00000 0.00021 0.00021 -3.13802 D99 -3.13806 -0.00017 0.00000 -0.00038 -0.00038 -3.13844 D100 0.00344 0.00002 0.00000 0.00004 0.00004 0.00348 D101 -3.11335 0.00005 0.00000 0.00012 0.00012 -3.11323 D102 0.02579 -0.00003 0.00000 -0.00006 -0.00006 0.02572 D103 -0.00018 0.00004 0.00000 0.00009 0.00009 -0.00009 D104 3.13895 -0.00004 0.00000 -0.00009 -0.00009 3.13886 D105 -0.01976 -0.00005 0.00000 -0.00011 -0.00011 -0.01987 D106 3.11165 -0.00004 0.00000 -0.00008 -0.00008 3.11157 D107 -3.13223 -0.00004 0.00000 -0.00008 -0.00008 -3.13231 D108 -0.00082 -0.00002 0.00000 -0.00005 -0.00005 -0.00087 D109 -3.14016 -0.00010 0.00000 -0.00023 -0.00023 -3.14040 D110 0.00098 -0.00003 0.00000 -0.00006 -0.00006 0.00092 D111 0.00391 -0.00002 0.00000 -0.00005 -0.00005 0.00385 D112 -3.13814 0.00006 0.00000 0.00013 0.00013 -3.13801 D113 3.14038 0.00007 0.00000 0.00016 0.00016 3.14053 D114 -0.00135 0.00006 0.00000 0.00013 0.00013 -0.00122 D115 -0.00076 -0.00001 0.00000 -0.00002 -0.00002 -0.00079 D116 3.14070 -0.00002 0.00000 -0.00005 -0.00005 3.14065 D117 -0.00023 0.00003 0.00000 0.00006 0.00006 -0.00017 D118 3.14071 0.00001 0.00000 0.00003 0.00003 3.14074 D119 3.14149 0.00004 0.00000 0.00009 0.00009 3.14158 D120 -0.00075 0.00003 0.00000 0.00006 0.00006 -0.00069 D121 3.13262 0.00000 0.00000 0.00001 0.00001 3.13263 D122 0.00104 -0.00001 0.00000 -0.00002 -0.00002 0.00102 D123 -0.00833 0.00002 0.00000 0.00004 0.00004 -0.00830 D124 -3.13992 0.00000 0.00000 0.00001 0.00001 -3.13991 Item Value Threshold Converged? Maximum Force 0.022332 0.000002 NO RMS Force 0.001387 0.000001 NO Maximum Displacement 0.031656 0.000006 NO RMS Displacement 0.003195 0.000004 NO Predicted change in Energy=-6.907357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994771 7.917936 6.672460 2 9 0 -2.006308 10.823267 2.841150 3 9 0 2.389529 9.453247 -0.017451 4 8 0 1.073715 8.398595 4.464881 5 7 0 1.125955 11.168961 5.086946 6 7 0 2.155193 10.901305 5.922117 7 7 0 2.720942 12.535285 4.464443 8 7 0 -0.507733 7.369351 6.490784 9 7 0 3.772082 4.287797 11.975690 10 6 0 3.082319 11.745955 5.510635 11 6 0 1.483660 12.138453 4.226650 12 6 0 -0.099580 10.401621 5.144351 13 6 0 -0.063241 9.175821 4.191286 14 6 0 -1.363342 8.325421 4.373888 15 6 0 -1.371208 7.107508 3.438347 16 6 0 -1.495750 7.866051 5.802509 17 6 0 -2.211318 7.227483 8.036866 18 6 0 -0.890227 7.009188 7.766546 19 6 0 2.996000 4.747456 11.274019 20 6 0 0.109905 6.431389 8.683525 21 6 0 -0.122877 6.372021 10.063003 22 6 0 0.816074 5.814284 10.915502 23 6 0 2.016297 5.317868 10.393837 24 6 0 2.265793 5.382271 9.018688 25 6 0 1.315221 5.934233 8.174271 26 6 0 0.059104 9.656201 2.748115 27 6 0 1.179528 9.323503 1.989056 28 6 0 1.298339 9.791880 0.690650 29 6 0 0.336763 10.593281 0.097847 30 6 0 -0.786025 10.932687 0.844450 31 6 0 -0.903449 10.462828 2.141170 32 1 0 4.051917 11.798365 5.985138 33 1 0 0.820481 12.519331 3.463367 34 1 0 0.913307 7.959396 5.319011 35 1 0 -2.219594 8.960901 4.137068 36 1 0 -2.761749 7.006531 8.939109 37 1 0 -1.037442 6.777122 10.481848 38 1 0 0.629669 5.772728 11.982428 39 1 0 3.198379 5.001735 8.618077 40 1 0 1.503709 5.982695 7.108386 41 1 0 1.953018 8.702076 2.419689 42 1 0 0.464322 10.941556 -0.919831 43 1 0 -1.569753 11.557220 0.432731 44 1 0 -0.937563 11.054865 4.899062 45 1 0 -0.207473 10.065266 6.175873 46 1 0 -0.490122 6.488557 3.619763 47 1 0 -2.266134 6.504446 3.608126 48 1 0 -1.364927 7.427067 2.393885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908864 0.000000 3 F 8.723691 5.419589 0.000000 4 O 4.653710 4.242885 4.789046 0.000000 5 N 5.483011 3.869648 5.531289 2.839827 0.000000 6 N 5.998803 5.178468 6.118027 3.091389 1.352213 7 N 7.672329 5.283272 5.449418 4.452590 2.190510 8 N 2.553294 5.243576 7.422525 2.768502 4.367693 9 N 9.332334 12.630992 13.131213 8.977310 10.089956 10 C 7.275616 5.819933 6.024633 4.041399 2.083217 11 C 6.622015 3.978592 5.103266 3.769794 1.344610 12 C 4.109250 3.019624 5.808552 2.418762 1.447081 13 C 4.041333 2.883132 4.879192 1.404138 2.487771 14 C 2.847989 3.000321 5.885567 2.439853 3.845878 15 C 3.708401 3.816655 5.620336 2.949292 5.044710 16 C 1.733947 4.216093 7.175410 2.945335 4.277217 17 C 1.718176 6.321958 9.539069 4.992195 5.947661 18 C 2.540070 6.328693 8.793227 4.085157 5.343123 19 C 8.192413 11.534809 12.247839 7.961806 9.111129 20 C 3.986630 7.609224 9.488693 4.753502 6.034263 21 C 4.704616 8.689997 10.836129 6.072709 7.023628 22 C 6.078758 9.912160 11.629587 6.953816 7.920901 23 C 6.761642 10.175158 11.208727 6.747729 7.949282 24 C 6.293482 9.274549 9.911608 5.590744 7.088272 25 C 4.976600 7.960991 8.980084 4.459930 6.080277 26 C 5.267656 2.374158 3.622213 2.357603 2.982740 27 C 6.429204 3.622832 2.346701 2.645064 3.606315 28 C 7.597665 4.075426 1.344164 4.029457 4.610150 29 C 7.841054 3.615050 2.350919 4.942746 5.083831 30 C 6.923365 2.342621 3.607737 4.794557 4.659428 31 C 5.602026 1.355060 4.064801 3.683730 3.646189 32 H 8.073782 6.894749 6.655387 4.768575 3.124764 33 H 6.784339 3.354775 4.896823 4.248249 2.133734 34 H 4.136015 4.781810 5.734863 0.973737 3.224963 35 H 2.849016 2.278881 6.224665 3.357012 4.119526 36 H 2.454110 7.233482 10.618006 6.055356 6.875990 37 H 4.432159 8.700014 11.364024 6.579517 7.285156 38 H 6.777480 10.771224 12.674400 7.975328 8.770023 39 H 7.116514 9.713490 9.748977 5.770779 7.402601 40 H 4.916454 7.345792 7.975398 3.606881 5.579093 41 H 6.571268 4.511468 2.587364 2.246795 3.726099 42 H 8.874148 4.501443 2.595338 5.986079 6.047383 43 H 7.362695 2.555337 4.506138 5.763945 5.392523 44 H 4.149382 2.330419 6.148725 3.359988 2.075193 45 H 3.553401 3.864032 6.743608 2.710484 2.044978 46 H 4.199447 4.657764 5.505552 2.609225 5.164350 47 H 3.452392 4.394084 6.596623 3.934008 5.954064 48 H 4.604732 3.485053 4.900601 3.343631 5.240119 6 7 8 9 10 6 N 0.000000 7 N 2.261587 0.000000 8 N 4.459738 6.420069 0.000000 9 N 9.110355 11.204678 7.609007 0.000000 10 C 1.319967 1.359468 5.744896 9.894283 0.000000 11 C 2.203655 1.320942 5.642365 11.265758 2.087674 12 C 2.436926 3.601408 3.342774 9.951674 3.473598 13 C 3.300685 4.371760 2.957803 9.959891 4.270927 14 C 4.627341 5.866220 2.475356 10.023093 5.723299 15 C 5.744346 6.874542 3.183005 10.358109 6.755995 16 C 4.749364 6.432158 1.302540 8.869167 6.008124 17 C 6.085684 8.078500 2.304928 7.743201 7.404122 18 C 5.274948 7.381204 1.379705 6.845436 6.580822 19 C 8.198760 10.348733 6.483040 1.142774 9.066589 20 C 5.638149 7.866112 2.463607 5.370743 6.866374 21 C 6.546064 8.798693 3.728743 4.813842 7.737990 22 C 7.252925 9.508762 4.873277 3.491725 8.338656 23 C 7.154742 9.367248 5.080662 2.578001 8.142626 24 C 6.329354 8.491992 4.246320 3.494373 7.312292 25 C 5.518111 7.701478 2.866505 4.816399 6.632774 26 C 4.002269 4.280220 4.422506 11.302836 4.597653 27 C 4.348603 4.338092 5.189520 11.480963 4.678718 28 C 5.416019 4.877661 6.540038 12.797127 5.498476 29 C 6.109311 5.340679 7.209476 13.879615 6.177783 30 C 5.868087 5.288807 6.682507 13.741740 6.115453 31 C 4.882940 4.777957 5.352134 12.518361 5.374574 32 H 2.099107 2.151061 6.376697 9.611122 1.080750 33 H 3.231859 2.148059 6.119779 12.203677 3.147273 34 H 3.249746 4.993656 1.934053 8.121859 4.367993 35 H 5.107869 6.106741 3.317150 10.917055 6.144387 36 H 6.960447 8.980516 3.347614 7.700863 8.268597 37 H 6.927694 9.137344 4.069387 5.617813 8.147066 38 H 8.084361 10.325972 5.831041 3.475605 9.142157 39 H 6.569731 8.615974 4.885309 3.480288 7.426585 40 H 5.101411 7.169974 2.519950 5.631060 6.185465 41 H 4.140590 4.411827 4.940169 10.682322 4.482685 42 H 7.047902 6.051670 8.283886 14.883154 6.989411 43 H 6.666243 5.968364 7.440843 14.649901 6.889303 44 H 3.261190 3.970540 4.037493 10.865203 4.124448 45 H 2.519036 4.195903 2.730803 9.102411 3.753663 46 H 5.636565 6.898357 3.003143 9.634897 6.631588 47 H 6.650944 7.872434 3.485649 10.554132 7.726506 48 H 6.075360 6.861154 4.186012 11.316133 6.938654 11 12 13 14 15 11 C 0.000000 12 C 2.522976 0.000000 13 C 3.342356 1.553139 0.000000 14 C 4.760915 2.549768 1.564221 0.000000 15 C 5.837987 3.921564 2.560392 1.535776 0.000000 16 C 5.441840 2.968430 2.522621 1.506489 2.485992 17 C 7.231060 4.785523 4.816507 3.916879 4.676168 18 C 6.669000 4.360003 4.261536 3.669664 4.355951 19 C 10.323730 8.895225 8.895756 8.911650 9.275780 20 C 7.370313 5.322817 5.267077 4.932625 5.492060 21 C 8.360365 6.358565 6.507066 6.141706 6.781248 22 C 9.229384 7.428881 7.568898 7.338146 7.897118 23 C 9.210769 7.607797 7.594729 7.530413 7.940834 24 C 8.319937 6.767522 6.566524 6.588393 6.880729 25 C 7.355571 5.580290 5.317163 5.228326 5.569780 26 C 3.221335 2.514513 1.525934 2.537216 3.003007 27 C 3.608777 3.571322 2.533002 3.626263 3.676592 28 C 4.247828 4.707591 3.806294 4.775069 4.677838 29 C 4.555211 5.068957 4.350338 5.130114 5.121203 30 C 4.247896 4.386614 3.848416 4.425840 4.658619 31 C 3.585419 3.109508 2.562286 3.124906 3.627622 32 H 3.131116 4.460129 5.199055 6.631931 7.609242 33 H 1.080498 2.856031 3.534104 4.815289 5.838831 34 H 4.356957 2.649700 1.924864 2.492061 3.079224 35 H 4.880466 2.754043 2.167715 1.092285 2.154770 36 H 8.158884 5.745778 5.876189 4.953409 5.674697 37 H 8.615528 6.519620 6.802499 6.309566 7.059140 38 H 10.069947 8.289617 8.530127 8.269112 8.876174 39 H 8.553224 7.218177 6.903451 7.061822 7.221150 40 H 6.796923 5.094593 4.600094 4.602807 4.795784 41 H 3.910766 3.811220 2.725489 3.867688 3.825022 42 H 5.381253 6.114231 5.433200 6.181261 6.087924 43 H 4.904588 5.069139 4.697592 5.100965 5.373368 44 H 2.736534 1.090463 2.190021 2.811933 4.231236 45 H 3.310212 1.090327 2.179565 2.758668 4.194837 46 H 6.015434 4.217696 2.780333 2.169167 1.091937 47 H 6.795996 4.716133 3.511275 2.171951 1.092429 48 H 5.802640 4.244307 2.825452 2.174271 1.092272 16 17 18 19 20 16 C 0.000000 17 C 2.431493 0.000000 18 C 2.226727 1.366018 0.000000 19 C 7.735559 6.614064 5.702680 0.000000 20 C 3.596754 2.537717 1.474777 4.227982 0.000000 21 C 4.718974 3.032924 2.503702 3.719296 1.400239 22 C 5.974695 4.410077 3.775604 2.453310 2.420995 23 C 6.317278 5.203332 4.267447 1.435238 2.792745 24 C 5.537344 4.940982 3.764994 2.454121 2.420917 25 C 4.154363 3.758703 2.487121 3.720470 1.399747 26 C 3.866720 6.246949 5.752613 10.267043 6.755078 27 C 4.880953 7.243420 6.558912 10.509534 7.370504 28 C 6.135702 8.535848 7.912111 11.846348 8.751647 29 C 6.583240 8.991625 8.553372 12.889997 9.543934 30 C 5.872845 8.215281 7.957393 12.701838 9.083803 31 C 4.527634 6.851073 6.600959 11.457753 7.751244 32 H 6.802430 8.020640 7.108757 8.877079 7.185067 33 H 5.699957 7.623145 7.197606 11.231260 8.050963 34 H 2.458869 4.205438 3.185287 7.079285 3.781562 35 H 2.120458 4.267696 4.330071 9.792426 5.700462 36 H 3.489956 1.079740 2.208508 6.611119 2.939814 37 H 4.826182 2.749318 2.729174 4.584291 2.160995 38 H 6.862274 5.074936 4.648933 2.674425 3.403931 39 H 6.177910 5.878484 4.633753 2.675750 3.403949 40 H 3.774798 4.026536 2.686595 4.594044 2.150600 41 H 4.902694 7.146243 6.287988 9.753255 6.912939 42 H 7.647906 10.058619 9.630757 13.909215 10.615633 43 H 6.516495 8.773887 8.656280 13.592369 9.857535 44 H 3.361000 5.110491 4.959053 9.792671 6.065961 45 H 2.575967 3.941028 3.512265 8.033208 4.426523 46 H 2.770046 4.797846 4.198446 8.589069 5.099508 47 H 2.694954 4.487708 4.409120 9.462715 5.604514 48 H 3.439264 5.709592 5.409755 10.249623 6.536519 21 22 23 24 25 21 C 0.000000 22 C 1.385444 0.000000 23 C 2.407645 1.399678 0.000000 24 C 2.788538 2.426154 1.399082 0.000000 25 C 2.413937 2.788886 2.407880 1.386106 0.000000 26 C 8.020382 9.057568 9.006042 7.902913 6.698809 27 C 8.694603 9.598341 9.348028 8.131974 7.054250 28 C 10.077513 10.981869 10.709065 9.472953 8.419400 29 C 10.832111 11.835971 11.690091 10.509861 9.375112 30 C 10.306364 11.410121 11.426722 10.341126 9.117349 31 C 8.949828 10.077431 10.153917 9.119013 7.863140 32 H 7.968883 8.401691 8.097976 7.318396 6.831533 33 H 9.068325 10.024569 10.065905 9.159047 8.111775 34 H 5.108707 5.994303 5.826500 4.707271 3.523539 35 H 6.798178 8.066205 8.388183 7.533625 6.160734 36 H 2.937581 4.257746 5.272337 5.284007 4.284447 37 H 1.084420 2.133221 3.385630 3.872700 3.401528 38 H 2.147014 1.083884 2.157141 3.407802 3.872741 39 H 3.872497 3.407899 2.156520 1.083980 2.147743 40 H 3.395161 3.872381 3.391007 2.142553 1.083507 41 H 8.255831 9.044934 8.662788 7.393627 6.417395 42 H 11.910000 12.903014 12.729241 11.529316 10.416334 43 H 11.032763 12.188600 12.288730 11.249891 9.993622 44 H 7.018477 8.169241 8.475315 7.707862 6.482507 45 H 5.362554 6.448456 6.728607 6.010747 4.835041 46 H 6.454749 7.442352 7.317153 6.161763 4.930525 47 H 6.802685 7.960784 8.111292 7.146455 5.831031 48 H 7.840356 8.942919 8.937596 7.826323 6.544052 26 27 28 29 30 26 C 0.000000 27 C 1.393632 0.000000 28 C 2.405675 1.385406 0.000000 29 C 2.824736 2.428840 1.385023 0.000000 30 C 2.442867 2.786216 2.381107 1.390419 0.000000 31 C 1.394825 2.379074 2.720671 2.393807 1.384211 32 H 5.568638 5.508560 6.296012 7.065040 7.112085 33 H 3.047751 3.537771 3.918583 3.907733 3.457893 34 H 3.196610 3.608360 4.992792 5.876250 5.634704 35 H 2.757734 4.037260 4.994414 5.051230 4.096876 36 H 7.301121 8.318970 9.606225 10.031623 9.210955 37 H 8.324790 9.139284 10.507720 11.148048 10.498160 38 H 10.033914 10.619690 12.004372 12.828359 12.356533 39 H 8.122534 8.166845 9.455144 10.585299 10.558454 40 H 5.881624 6.121571 7.465883 8.471536 8.305553 41 H 2.145956 1.081620 2.146125 3.402923 3.867733 42 H 3.907707 3.404592 2.147322 1.083160 2.162438 43 H 3.409993 3.869133 3.377706 2.162435 1.083412 44 H 2.752485 3.993473 4.930022 4.988850 4.059281 45 H 3.462358 4.472519 5.694724 6.125144 5.432422 46 H 3.330974 3.672037 4.763427 5.471416 5.247877 47 H 4.009976 4.737199 5.659006 5.984622 5.425674 48 H 2.668780 3.199158 3.947953 4.265261 3.876242 31 32 33 34 35 31 C 0.000000 32 H 6.412128 0.000000 33 H 2.991544 4.161887 0.000000 34 H 4.434687 5.003227 4.923925 0.000000 35 H 2.823408 7.127301 4.728461 3.495007 0.000000 36 H 7.849283 8.838194 8.556114 5.245865 5.212782 37 H 9.119719 8.445996 9.256560 5.644295 6.813414 38 H 11.008989 9.164474 10.868645 7.018767 8.934899 39 H 9.412696 7.338602 9.420174 4.985293 8.069007 40 H 7.109095 6.448028 7.515356 2.730894 5.617956 41 H 3.367079 5.167669 4.116228 3.168382 4.519632 42 H 3.386696 7.828382 4.672114 6.929504 6.057939 43 H 2.135514 7.905096 3.977892 6.556345 4.570041 44 H 2.820928 5.160161 2.701221 3.630979 2.570783 45 H 4.113546 4.602436 3.799580 2.534768 3.070013 46 H 4.260506 7.376935 6.173521 2.649608 3.061236 47 H 4.435951 8.578667 6.762173 3.892666 2.513189 48 H 3.081019 7.832467 5.643665 3.745676 2.474225 36 37 38 39 40 36 H 0.000000 37 H 2.325060 0.000000 38 H 4.720781 2.457601 0.000000 39 H 6.296459 4.956593 4.302506 0.000000 40 H 4.753306 4.297535 4.956240 2.472520 0.000000 41 H 8.222332 8.811737 10.088524 7.325535 5.438823 42 H 11.094623 12.230948 13.900087 11.564093 9.493309 43 H 9.720498 11.140800 13.103179 11.519954 9.224200 44 H 6.003220 7.033958 8.973921 8.220552 6.047134 45 H 4.849295 5.481073 7.269303 6.572940 4.523838 46 H 5.807240 6.889923 8.467615 6.387396 4.049907 47 H 5.377463 6.987996 8.891007 7.564301 5.170664 48 H 6.705813 8.120642 9.932543 8.089905 5.704543 41 42 43 44 45 41 H 0.000000 42 H 4.287643 0.000000 43 H 4.950733 2.519112 0.000000 44 H 4.476423 5.986454 4.538737 0.000000 45 H 4.542568 7.181101 6.088137 1.772734 0.000000 46 H 3.508386 6.430247 6.083923 4.763190 4.405274 47 H 4.903387 6.902589 6.008211 4.913037 4.848799 48 H 3.554585 5.165124 4.576706 4.429387 4.754286 46 47 48 46 H 0.000000 47 H 1.776121 0.000000 48 H 1.774503 1.771379 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320999 0.0729655 0.0654979 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5606853415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5182429086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000407 0.000318 -0.000393 Rot= 1.000000 -0.000003 0.000025 -0.000006 Ang= 0.00 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3127 759. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99388856 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000090653 0.000244734 0.000049456 2 9 -0.000029546 -0.000026059 -0.000024928 3 9 0.000045569 0.000088304 0.000032796 4 8 0.000065836 0.000100907 -0.000101856 5 7 0.000005751 -0.000053034 -0.000076334 6 7 -0.000049165 0.000081301 0.000090240 7 7 -0.000088784 0.000150071 0.000171162 8 7 0.000029249 0.000031961 0.000005974 9 7 0.029615017 -0.017232781 0.026628489 10 6 0.000073773 -0.000114858 -0.000133843 11 6 0.000103135 -0.000047805 -0.000100427 12 6 0.000041999 0.000224206 -0.000097703 13 6 0.000014767 -0.000730829 0.000190675 14 6 0.000062822 0.000023671 -0.000038118 15 6 -0.000052122 0.000086670 -0.000017974 16 6 -0.000269316 -0.000268353 -0.000101640 17 6 0.000019462 -0.000151140 -0.000004608 18 6 -0.000004894 0.000069086 -0.000022814 19 6 -0.029181690 0.016646502 -0.026109495 20 6 0.000096030 0.000042305 0.000099972 21 6 -0.000211535 -0.000239770 -0.000212401 22 6 0.000501806 0.000167745 -0.000118898 23 6 -0.000566831 0.000535725 -0.000627178 24 6 -0.000036271 0.000066466 0.000438562 25 6 -0.000024118 0.000383855 0.000000593 26 6 -0.000030414 0.000295966 0.000084923 27 6 -0.000064926 -0.000114609 -0.000090419 28 6 -0.000049454 -0.000113594 -0.000049320 29 6 -0.000005960 0.000016962 0.000020155 30 6 0.000012942 0.000024996 -0.000004463 31 6 0.000039006 0.000028164 0.000017049 32 1 0.000000339 -0.000015822 0.000003506 33 1 -0.000019325 -0.000043082 -0.000002959 34 1 0.000013782 0.000078214 0.000058724 35 1 0.000050383 0.000087885 0.000051427 36 1 -0.000031087 -0.000020589 -0.000029263 37 1 -0.000012883 -0.000006221 0.000011852 38 1 -0.000003373 -0.000023363 0.000011146 39 1 -0.000052564 -0.000137308 -0.000028130 40 1 -0.000074259 -0.000179767 -0.000032670 41 1 0.000011368 0.000042359 0.000041738 42 1 0.000014156 0.000013737 0.000005210 43 1 -0.000008408 -0.000008009 0.000003075 44 1 -0.000057572 -0.000068370 0.000029079 45 1 -0.000007733 0.000061581 0.000021450 46 1 0.000011175 0.000004184 -0.000017473 47 1 0.000000799 -0.000007089 -0.000022819 48 1 0.000012411 0.000004893 -0.000001513 ------------------------------------------------------------------- Cartesian Forces: Max 0.029615017 RMS 0.005066657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043393827 RMS 0.002692623 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313565 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27669 -0.00006 0.00000 -0.00007 -0.00007 3.27662 R2 3.24688 0.00004 0.00000 0.00004 0.00004 3.24693 R3 2.56069 0.00000 0.00000 0.00000 0.00000 2.56070 R4 2.54010 0.00000 0.00000 0.00000 0.00000 2.54010 R5 2.65344 -0.00004 0.00000 -0.00005 -0.00005 2.65339 R6 1.84010 0.00001 0.00000 0.00002 0.00002 1.84011 R7 2.55531 0.00000 0.00000 0.00000 0.00000 2.55531 R8 2.54094 0.00001 0.00000 0.00001 0.00001 2.54095 R9 2.73459 0.00000 0.00000 0.00000 0.00000 2.73458 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56902 0.00000 0.00000 0.00000 0.00000 2.56902 R12 2.49622 0.00000 0.00000 0.00000 0.00000 2.49622 R13 2.46144 0.00003 0.00000 0.00004 0.00004 2.46148 R14 2.60726 0.00000 0.00000 0.00000 0.00000 2.60727 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93501 0.00008 0.00000 0.00009 0.00009 2.93510 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06067 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.95595 -0.00006 0.00000 -0.00007 -0.00007 2.95588 R22 2.88360 0.00004 0.00000 0.00005 0.00005 2.88364 R23 2.90220 -0.00003 0.00000 -0.00003 -0.00003 2.90216 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R26 2.06346 0.00001 0.00000 0.00001 0.00001 2.06347 R27 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58140 0.00000 0.00000 0.00000 0.00000 2.58140 R30 2.04041 0.00000 0.00000 -0.00001 -0.00001 2.04041 R31 2.78692 0.00006 0.00000 0.00007 0.00007 2.78700 R32 2.71221 0.00085 0.00000 0.00098 0.00098 2.71318 R33 2.64607 -0.00012 0.00000 -0.00013 -0.00013 2.64593 R34 2.64514 -0.00012 0.00000 -0.00014 -0.00014 2.64500 R35 2.61811 0.00015 0.00000 0.00017 0.00017 2.61829 R36 2.04926 0.00001 0.00000 0.00002 0.00002 2.04927 R37 2.64501 -0.00029 0.00000 -0.00034 -0.00034 2.64467 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04826 R39 2.64388 -0.00031 0.00000 -0.00035 -0.00035 2.64353 R40 2.61936 0.00014 0.00000 0.00017 0.00017 2.61953 R41 2.04843 0.00001 0.00000 0.00001 0.00001 2.04844 R42 2.04753 0.00001 0.00000 0.00001 0.00001 2.04754 R43 2.63358 0.00001 0.00000 0.00001 0.00001 2.63359 R44 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R45 2.61804 0.00000 0.00000 0.00000 0.00000 2.61804 R46 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R47 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R48 2.62751 0.00000 0.00000 0.00000 0.00000 2.62751 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61578 0.00000 0.00000 0.00001 0.00001 2.61578 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56298 0.00000 0.00000 0.00000 0.00000 1.56299 A2 1.86209 -0.00005 0.00000 -0.00005 -0.00005 1.86204 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.11199 -0.00003 0.00000 -0.00003 -0.00003 2.11196 A5 2.25624 0.00003 0.00000 0.00004 0.00004 2.25627 A6 1.78792 0.00000 0.00000 0.00000 0.00000 1.78792 A7 1.78554 0.00000 0.00000 0.00000 0.00000 1.78554 A8 1.95828 0.00001 0.00000 0.00002 0.00002 1.95830 A9 2.00946 0.00000 0.00000 0.00000 0.00000 2.00946 A10 2.12270 -0.00001 0.00000 -0.00001 -0.00001 2.12269 A11 2.15101 0.00001 0.00000 0.00002 0.00002 2.15103 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A13 2.14463 -0.00004 0.00000 -0.00005 -0.00005 2.14458 A14 2.20952 0.00004 0.00000 0.00005 0.00005 2.20957 A15 1.95449 0.00001 0.00000 0.00001 0.00001 1.95450 A16 1.90100 0.00006 0.00000 0.00007 0.00007 1.90106 A17 1.85972 -0.00004 0.00000 -0.00004 -0.00004 1.85968 A18 1.93130 -0.00007 0.00000 -0.00008 -0.00008 1.93122 A19 1.91706 0.00007 0.00000 0.00008 0.00008 1.91714 A20 1.89818 -0.00003 0.00000 -0.00003 -0.00003 1.89815 A21 1.91372 0.00001 0.00000 0.00001 0.00001 1.91373 A22 1.92764 0.00014 0.00000 0.00017 0.00017 1.92781 A23 1.86880 0.00002 0.00000 0.00002 0.00002 1.86882 A24 1.91558 -0.00002 0.00000 -0.00002 -0.00002 1.91556 A25 1.91110 -0.00019 0.00000 -0.00022 -0.00022 1.91087 A26 1.92644 0.00004 0.00000 0.00005 0.00005 1.92649 A27 1.94366 0.00002 0.00000 0.00002 0.00002 1.94368 A28 1.92786 -0.00005 0.00000 -0.00006 -0.00006 1.92781 A29 1.88593 -0.00006 0.00000 -0.00007 -0.00007 1.88585 A30 1.91284 0.00011 0.00000 0.00013 0.00013 1.91297 A31 1.90211 0.00001 0.00000 0.00001 0.00001 1.90212 A32 1.89032 -0.00003 0.00000 -0.00003 -0.00003 1.89028 A33 1.92216 0.00000 0.00000 0.00000 0.00000 1.92216 A34 1.92549 0.00004 0.00000 0.00004 0.00004 1.92553 A35 1.92886 -0.00002 0.00000 -0.00002 -0.00002 1.92884 A36 1.89894 -0.00001 0.00000 -0.00001 -0.00001 1.89893 A37 1.89659 -0.00001 0.00000 -0.00001 -0.00001 1.89658 A38 1.89107 -0.00001 0.00000 -0.00001 -0.00001 1.89106 A39 1.98456 0.00000 0.00000 0.00000 0.00000 1.98456 A40 2.14438 0.00007 0.00000 0.00008 0.00008 2.14446 A41 2.15401 -0.00007 0.00000 -0.00008 -0.00008 2.15393 A42 1.92629 0.00000 0.00000 0.00000 0.00000 1.92630 A43 2.10987 -0.00003 0.00000 -0.00004 -0.00004 2.10984 A44 2.24679 0.00003 0.00000 0.00004 0.00004 2.24682 A45 1.99257 -0.00002 0.00000 -0.00003 -0.00003 1.99254 A46 2.08197 0.00001 0.00000 0.00001 0.00001 2.08198 A47 2.20859 0.00001 0.00000 0.00001 0.00001 2.20860 A48 2.11347 0.00005 0.00000 0.00005 0.00005 2.11352 A49 2.09082 0.00004 0.00000 0.00005 0.00005 2.09087 A50 2.07890 -0.00009 0.00000 -0.00010 -0.00010 2.07879 A51 2.10668 -0.00001 0.00000 -0.00002 -0.00002 2.10667 A52 2.10004 0.00001 0.00000 0.00002 0.00002 2.10005 A53 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A54 2.08816 0.00009 0.00000 0.00011 0.00011 2.08827 A55 2.09969 -0.00004 0.00000 -0.00004 -0.00004 2.09965 A56 2.09526 -0.00005 0.00000 -0.00006 -0.00006 2.09520 A57 2.09177 0.00004 0.00000 0.00004 0.00004 2.09181 A58 2.09364 0.00003 0.00000 0.00004 0.00004 2.09367 A59 2.09777 -0.00007 0.00000 -0.00008 -0.00008 2.09769 A60 2.08842 0.00009 0.00000 0.00010 0.00010 2.08852 A61 2.09499 -0.00004 0.00000 -0.00005 -0.00005 2.09494 A62 2.09978 -0.00005 0.00000 -0.00006 -0.00006 2.09972 A63 2.10636 -0.00001 0.00000 -0.00001 -0.00001 2.10635 A64 2.08497 0.00001 0.00000 0.00001 0.00001 2.08498 A65 2.09186 0.00000 0.00000 -0.00001 -0.00001 2.09186 A66 2.09951 -0.00004 0.00000 -0.00004 -0.00004 2.09947 A67 2.13917 0.00005 0.00000 0.00005 0.00005 2.13923 A68 2.04413 -0.00001 0.00000 -0.00001 -0.00001 2.04412 A69 2.09289 0.00002 0.00000 0.00002 0.00002 2.09291 A70 2.08890 -0.00004 0.00000 -0.00004 -0.00004 2.08886 A71 2.10139 0.00002 0.00000 0.00002 0.00002 2.10141 A72 2.06936 0.00001 0.00000 0.00001 0.00001 2.06937 A73 2.07590 0.00000 0.00000 0.00000 0.00000 2.07590 A74 2.13792 -0.00001 0.00000 -0.00001 -0.00001 2.13791 A75 2.06241 0.00001 0.00000 0.00001 0.00001 2.06242 A76 2.10183 -0.00001 0.00000 -0.00001 -0.00001 2.10181 A77 2.11895 0.00000 0.00000 0.00000 0.00000 2.11895 A78 2.08136 0.00000 0.00000 0.00000 0.00000 2.08136 A79 2.11859 0.00001 0.00000 0.00001 0.00001 2.11860 A80 2.08324 -0.00001 0.00000 -0.00001 -0.00001 2.08323 A81 2.08368 0.00002 0.00000 0.00002 0.00002 2.08371 A82 2.05180 -0.00002 0.00000 -0.00002 -0.00002 2.05178 A83 2.14766 0.00000 0.00000 0.00000 0.00000 2.14766 A84 3.13980 0.00012 0.00000 0.00014 0.00014 3.13995 A85 3.14867 -0.00045 0.00000 -0.00052 -0.00052 3.14815 D1 0.00186 -0.00006 0.00000 -0.00007 -0.00007 0.00180 D2 3.12063 0.00009 0.00000 0.00011 0.00011 3.12074 D3 0.00603 0.00008 0.00000 0.00010 0.00010 0.00613 D4 -3.11444 0.00001 0.00000 0.00001 0.00001 -3.11443 D5 1.25205 0.00004 0.00000 0.00005 0.00005 1.25209 D6 -0.86107 -0.00003 0.00000 -0.00004 -0.00004 -0.86111 D7 -2.95922 -0.00017 0.00000 -0.00020 -0.00020 -2.95942 D8 0.00590 -0.00002 0.00000 -0.00002 -0.00002 0.00589 D9 3.08354 0.00001 0.00000 0.00001 0.00001 3.08354 D10 -0.00616 -0.00005 0.00000 -0.00006 -0.00006 -0.00622 D11 -3.14122 0.00001 0.00000 0.00001 0.00001 -3.14121 D12 -3.07693 -0.00008 0.00000 -0.00009 -0.00009 -3.07702 D13 0.07120 -0.00002 0.00000 -0.00002 -0.00002 0.07119 D14 -1.58605 -0.00007 0.00000 -0.00008 -0.00008 -1.58613 D15 2.55531 -0.00002 0.00000 -0.00002 -0.00002 2.55529 D16 0.51045 0.00000 0.00000 0.00000 0.00000 0.51045 D17 1.47768 -0.00004 0.00000 -0.00004 -0.00004 1.47764 D18 -0.66415 0.00001 0.00000 0.00001 0.00001 -0.66414 D19 -2.70901 0.00003 0.00000 0.00003 0.00003 -2.70897 D20 -0.00397 0.00008 0.00000 0.00010 0.00010 -0.00387 D21 3.13172 -0.00001 0.00000 -0.00001 -0.00001 3.13171 D22 0.00046 -0.00012 0.00000 -0.00013 -0.00013 0.00033 D23 -3.13512 -0.00002 0.00000 -0.00002 -0.00002 -3.13514 D24 0.00343 0.00010 0.00000 0.00011 0.00011 0.00354 D25 3.13818 0.00003 0.00000 0.00004 0.00004 3.13822 D26 -0.00923 0.00002 0.00000 0.00002 0.00002 -0.00921 D27 -3.12785 -0.00014 0.00000 -0.00016 -0.00016 -3.12801 D28 0.01422 0.00005 0.00000 0.00006 0.00006 0.01427 D29 -3.13882 0.00008 0.00000 0.00009 0.00009 -3.13873 D30 0.94662 -0.00008 0.00000 -0.00009 -0.00009 0.94653 D31 3.06700 0.00009 0.00000 0.00010 0.00010 3.06711 D32 -1.09896 0.00000 0.00000 0.00001 0.00001 -1.09896 D33 3.07115 -0.00005 0.00000 -0.00006 -0.00006 3.07109 D34 -1.09165 0.00012 0.00000 0.00013 0.00013 -1.09152 D35 1.02557 0.00003 0.00000 0.00004 0.00004 1.02560 D36 -1.11608 -0.00009 0.00000 -0.00010 -0.00010 -1.11618 D37 1.00431 0.00008 0.00000 0.00010 0.00010 1.00440 D38 3.12153 0.00000 0.00000 0.00000 0.00000 3.12152 D39 -1.03783 -0.00008 0.00000 -0.00009 -0.00009 -1.03793 D40 1.09195 0.00004 0.00000 0.00004 0.00004 1.09200 D41 -3.12634 -0.00006 0.00000 -0.00007 -0.00007 -3.12641 D42 3.13334 -0.00017 0.00000 -0.00020 -0.00020 3.13315 D43 -1.02006 -0.00005 0.00000 -0.00006 -0.00006 -1.02012 D44 1.04484 -0.00015 0.00000 -0.00017 -0.00017 1.04466 D45 1.02537 0.00005 0.00000 0.00006 0.00006 1.02544 D46 -3.12803 0.00017 0.00000 0.00020 0.00020 -3.12782 D47 -1.06313 0.00007 0.00000 0.00009 0.00009 -1.06305 D48 -0.02666 0.00007 0.00000 0.00008 0.00008 -0.02658 D49 -3.13820 0.00008 0.00000 0.00009 0.00009 -3.13811 D50 2.04696 -0.00002 0.00000 -0.00002 -0.00002 2.04694 D51 -1.06458 0.00000 0.00000 0.00000 0.00000 -1.06459 D52 -2.12558 -0.00014 0.00000 -0.00016 -0.00016 -2.12574 D53 1.04606 -0.00013 0.00000 -0.00015 -0.00015 1.04592 D54 1.00538 0.00002 0.00000 0.00002 0.00002 1.00540 D55 3.10186 0.00004 0.00000 0.00004 0.00004 3.10190 D56 -1.09034 0.00004 0.00000 0.00004 0.00004 -1.09030 D57 -1.13308 -0.00001 0.00000 -0.00001 -0.00001 -1.13309 D58 0.96340 0.00001 0.00000 0.00001 0.00001 0.96341 D59 3.05438 0.00001 0.00000 0.00001 0.00001 3.05440 D60 3.08426 -0.00004 0.00000 -0.00005 -0.00005 3.08421 D61 -1.10245 -0.00003 0.00000 -0.00003 -0.00003 -1.10248 D62 0.98854 -0.00002 0.00000 -0.00003 -0.00003 0.98851 D63 2.38295 -0.00018 0.00000 -0.00021 -0.00021 2.38274 D64 -0.78368 -0.00002 0.00000 -0.00002 -0.00002 -0.78370 D65 -1.75241 -0.00012 0.00000 -0.00014 -0.00014 -1.75254 D66 1.36414 0.00005 0.00000 0.00006 0.00006 1.36420 D67 0.32075 -0.00006 0.00000 -0.00007 -0.00007 0.32067 D68 -2.84589 0.00011 0.00000 0.00012 0.00012 -2.84577 D69 -0.01254 -0.00009 0.00000 -0.00011 -0.00011 -0.01264 D70 3.14148 -0.00012 0.00000 -0.00014 -0.00014 3.14134 D71 3.10582 -0.00001 0.00000 -0.00001 -0.00001 3.10581 D72 -0.02335 -0.00004 0.00000 -0.00005 -0.00005 -0.02340 D73 2.85061 -0.00009 0.00000 -0.00010 -0.00010 2.85051 D74 -0.28896 -0.00011 0.00000 -0.00012 -0.00012 -0.28909 D75 -0.30398 -0.00006 0.00000 -0.00007 -0.00007 -0.30404 D76 2.83964 -0.00007 0.00000 -0.00009 -0.00009 2.83955 D77 3.12926 0.00006 0.00000 0.00007 0.00007 3.12933 D78 -0.02864 -0.00001 0.00000 -0.00001 -0.00001 -0.02865 D79 -0.01434 0.00008 0.00000 0.00009 0.00009 -0.01425 D80 3.11095 0.00001 0.00000 0.00001 0.00001 3.11096 D81 -3.13695 0.00005 0.00000 0.00006 0.00006 -3.13689 D82 0.00432 -0.00012 0.00000 -0.00013 -0.00013 0.00419 D83 0.00662 0.00004 0.00000 0.00004 0.00004 0.00667 D84 -3.13529 -0.00013 0.00000 -0.00015 -0.00015 -3.13545 D85 0.01202 -0.00014 0.00000 -0.00016 -0.00016 0.01185 D86 3.14035 -0.00002 0.00000 -0.00002 -0.00002 3.14033 D87 -3.11348 -0.00007 0.00000 -0.00008 -0.00008 -3.11357 D88 0.01485 0.00005 0.00000 0.00006 0.00006 0.01491 D89 3.13418 0.00015 0.00000 0.00017 0.00017 3.13435 D90 -0.00194 0.00009 0.00000 0.00011 0.00011 -0.00183 D91 0.00581 0.00002 0.00000 0.00003 0.00003 0.00584 D92 -3.13031 -0.00003 0.00000 -0.00003 -0.00003 -3.13034 D93 3.14142 -0.00003 0.00000 -0.00004 -0.00004 3.14138 D94 -0.00008 0.00003 0.00000 0.00004 0.00004 -0.00004 D95 -0.00565 0.00002 0.00000 0.00002 0.00002 -0.00563 D96 3.13603 0.00009 0.00000 0.00010 0.00010 3.13613 D97 0.00325 -0.00009 0.00000 -0.00010 -0.00010 0.00315 D98 -3.13802 0.00008 0.00000 0.00010 0.00010 -3.13792 D99 -3.13844 -0.00015 0.00000 -0.00018 -0.00018 -3.13861 D100 0.00348 0.00002 0.00000 0.00002 0.00002 0.00350 D101 -3.11323 0.00005 0.00000 0.00006 0.00006 -3.11317 D102 0.02572 -0.00003 0.00000 -0.00003 -0.00003 0.02569 D103 -0.00009 0.00004 0.00000 0.00005 0.00005 -0.00004 D104 3.13886 -0.00004 0.00000 -0.00004 -0.00004 3.13882 D105 -0.01987 -0.00005 0.00000 -0.00006 -0.00006 -0.01993 D106 3.11157 -0.00004 0.00000 -0.00004 -0.00004 3.11152 D107 -3.13231 -0.00004 0.00000 -0.00004 -0.00004 -3.13235 D108 -0.00087 -0.00002 0.00000 -0.00003 -0.00003 -0.00090 D109 -3.14040 -0.00010 0.00000 -0.00011 -0.00011 -3.14051 D110 0.00092 -0.00002 0.00000 -0.00003 -0.00003 0.00089 D111 0.00385 -0.00002 0.00000 -0.00002 -0.00002 0.00383 D112 -3.13801 0.00005 0.00000 0.00006 0.00006 -3.13795 D113 3.14053 0.00006 0.00000 0.00007 0.00007 3.14061 D114 -0.00122 0.00005 0.00000 0.00006 0.00006 -0.00116 D115 -0.00079 -0.00001 0.00000 -0.00001 -0.00001 -0.00080 D116 3.14065 -0.00002 0.00000 -0.00002 -0.00002 3.14062 D117 -0.00017 0.00003 0.00000 0.00003 0.00003 -0.00014 D118 3.14074 0.00001 0.00000 0.00001 0.00001 3.14076 D119 3.14158 0.00004 0.00000 0.00004 0.00004 -3.14156 D120 -0.00069 0.00002 0.00000 0.00003 0.00003 -0.00066 D121 3.13263 0.00000 0.00000 0.00000 0.00000 3.13263 D122 0.00102 -0.00001 0.00000 -0.00001 -0.00001 0.00100 D123 -0.00830 0.00001 0.00000 0.00002 0.00002 -0.00828 D124 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 Item Value Threshold Converged? Maximum Force 0.043394 0.000002 NO RMS Force 0.002693 0.000001 NO Maximum Displacement 0.033425 0.000006 NO RMS Displacement 0.003136 0.000004 NO Predicted change in Energy=-2.306025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995336 7.918545 6.671902 2 9 0 -2.006455 10.823464 2.840583 3 9 0 2.389957 9.453894 -0.017368 4 8 0 1.073349 8.398523 4.464535 5 7 0 1.125603 11.168890 5.086602 6 7 0 2.154677 10.901258 5.921980 7 7 0 2.720737 12.535150 4.464332 8 7 0 -0.508437 7.369408 6.490224 9 7 0 3.789770 4.277546 11.992064 10 6 0 3.081925 11.745817 5.510585 11 6 0 1.483509 12.138301 4.226294 12 6 0 -0.099970 10.401606 5.143901 13 6 0 -0.063579 9.175718 4.190871 14 6 0 -1.363790 8.325514 4.373284 15 6 0 -1.371801 7.107708 3.437637 16 6 0 -1.496396 7.866215 5.801907 17 6 0 -2.211985 7.228023 8.036361 18 6 0 -0.890930 7.009492 7.766056 19 6 0 2.995487 4.747500 11.274176 20 6 0 0.109180 6.431716 8.683135 21 6 0 -0.123453 6.372683 10.062580 22 6 0 0.815606 5.815001 10.915146 23 6 0 2.015526 5.318199 10.393625 24 6 0 2.264832 5.382194 9.018612 25 6 0 1.314326 5.934215 8.174015 26 6 0 0.058963 9.656349 2.747775 27 6 0 1.179504 9.323731 1.988847 28 6 0 1.298597 9.792348 0.690555 29 6 0 0.337165 10.593900 0.097724 30 6 0 -0.785762 10.933195 0.844165 31 6 0 -0.903450 10.463111 2.140783 32 1 0 4.051434 11.798212 5.985273 33 1 0 0.820448 12.519121 3.462880 34 1 0 0.912849 7.959349 5.318670 35 1 0 -2.219879 8.961202 4.136431 36 1 0 -2.762467 7.007300 8.938626 37 1 0 -1.037901 6.778037 10.481458 38 1 0 0.629290 5.773734 11.982106 39 1 0 3.197256 5.001232 8.618011 40 1 0 1.502761 5.982236 7.108094 41 1 0 1.952895 8.702236 2.419560 42 1 0 0.464953 10.942382 -0.919855 43 1 0 -1.569394 11.557825 0.432414 44 1 0 -0.937935 11.054805 4.898440 45 1 0 -0.208001 10.065393 6.175456 46 1 0 -0.490838 6.488577 3.619057 47 1 0 -2.266843 6.504769 3.607240 48 1 0 -1.365359 7.427385 2.393210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908712 0.000000 3 F 8.723819 5.419598 0.000000 4 O 4.653714 4.242965 4.789020 0.000000 5 N 5.482706 3.869587 5.530851 2.839829 0.000000 6 N 5.998466 5.178424 6.117685 3.091455 1.352212 7 N 7.672021 5.283254 5.448779 4.452591 2.190511 8 N 2.553278 5.243514 7.422568 2.768491 4.367643 9 N 9.359416 12.656812 13.152206 9.001394 10.113052 10 C 7.275285 5.819902 6.024118 4.041407 2.083219 11 C 6.621737 3.978548 5.102584 3.769738 1.344613 12 C 4.108957 3.019590 5.808321 2.418792 1.447079 13 C 4.041188 2.883247 4.879190 1.404112 2.487815 14 C 2.848019 3.000325 5.885719 2.439940 3.845867 15 C 3.708611 3.816557 5.620719 2.949489 5.044732 16 C 1.733913 4.216032 7.175544 2.945422 4.277172 17 C 1.718199 6.321832 9.539126 4.992138 5.947353 18 C 2.540093 6.328591 8.793237 4.085076 5.342890 19 C 8.193071 11.535262 12.248093 7.962148 9.111356 20 C 3.986695 7.609125 9.488638 4.753372 6.033986 21 C 4.704688 8.689786 10.835886 6.072436 7.023112 22 C 6.078923 9.911978 11.629273 6.953518 7.920363 23 C 6.761787 10.175103 11.208611 6.747608 7.949028 24 C 6.293607 9.274662 9.911778 5.590841 7.088329 25 C 4.976655 7.961020 8.980193 4.459947 6.080259 26 C 5.267588 2.374178 3.622229 2.357619 2.982552 27 C 6.429219 3.622843 2.346708 2.645053 3.606051 28 C 7.597731 4.075437 1.344163 4.029442 4.609775 29 C 7.841104 3.615042 2.350919 4.942740 5.083419 30 C 6.923356 2.342608 3.607736 4.794572 4.659092 31 C 5.601950 1.355062 4.064809 3.683759 3.645961 32 H 8.073428 6.894724 6.654925 4.768596 3.124763 33 H 6.784050 3.354681 4.896030 4.248129 2.133709 34 H 4.136039 4.781883 5.734877 0.973746 3.224946 35 H 2.849050 2.278770 6.224739 3.357024 4.119340 36 H 2.454105 7.233312 10.618057 6.055286 6.875610 37 H 4.432271 8.699802 11.363792 6.579265 7.284560 38 H 6.777639 10.770997 12.674025 7.974998 8.769379 39 H 7.116619 9.713685 9.749241 5.770956 7.402878 40 H 4.916547 7.346002 7.975697 3.607111 5.579432 41 H 6.571270 4.511465 2.587398 2.246723 3.725843 42 H 8.874232 4.501432 2.595327 5.986069 6.046924 43 H 7.362669 2.555305 4.506139 5.763964 5.392193 44 H 4.149000 2.330242 6.148410 3.359966 2.075237 45 H 3.553119 3.863999 6.743470 2.710640 2.044947 46 H 4.199665 4.657721 5.505967 2.609485 5.164485 47 H 3.452770 4.393938 6.597038 3.934228 5.954093 48 H 4.604918 3.484896 4.901023 3.343769 5.240049 6 7 8 9 10 6 N 0.000000 7 N 2.261584 0.000000 8 N 4.459713 6.420022 0.000000 9 N 9.131978 11.224866 7.635735 0.000000 10 C 1.319968 1.359466 5.744854 9.913914 0.000000 11 C 2.203654 1.320941 5.642301 11.287936 2.087673 12 C 2.436902 3.601418 3.342702 9.976549 3.473588 13 C 3.300740 4.371840 2.957647 9.984939 4.270978 14 C 4.627367 5.866233 2.475318 10.049430 5.723313 15 C 5.744478 6.874598 3.183107 10.384116 6.756097 16 C 4.749340 6.432128 1.302559 8.896075 6.008095 17 C 6.085310 8.078164 2.304909 7.770068 7.403748 18 C 5.274674 7.380950 1.379706 6.872527 6.580540 19 C 8.198884 10.348766 6.483678 1.169233 9.066581 20 C 5.637805 7.865776 2.463651 5.397796 6.866000 21 C 6.545413 8.798056 3.728726 4.840023 7.737291 22 C 7.252229 9.508045 4.873316 3.516983 8.337869 23 C 7.154406 9.366868 5.080786 2.604978 8.142209 24 C 6.329402 8.492002 4.246503 3.519531 7.312290 25 C 5.518094 7.701433 2.866600 4.842507 6.632720 26 C 4.002174 4.280083 4.422438 11.327283 4.597532 27 C 4.348458 4.337815 5.189501 11.503992 4.678499 28 C 5.415751 4.877175 6.540043 12.819637 5.498089 29 C 6.108991 5.340144 7.209469 13.902955 6.177353 30 C 5.867827 5.288421 6.682474 13.766219 6.115131 31 C 4.882782 4.777757 5.352071 12.543336 5.374395 32 H 2.099099 2.151068 6.376652 9.628625 1.080750 33 H 3.231845 2.148084 6.119664 12.226505 3.147281 34 H 3.249761 4.993626 1.934069 8.146566 4.367959 35 H 5.107714 6.106579 3.317104 10.943651 6.144225 36 H 6.959984 8.980087 3.347604 7.727021 8.268127 37 H 6.926929 9.136603 4.069398 5.642764 8.146250 38 H 8.083529 10.325106 5.831069 3.496758 9.141213 39 H 6.570073 8.616266 4.885479 3.501290 7.426899 40 H 5.101827 7.170329 2.520105 5.655930 6.185843 41 H 4.140453 4.411564 4.940131 10.704431 4.482469 42 H 7.047522 6.051028 8.283894 14.906110 6.988892 43 H 6.665967 5.967977 7.440801 14.674761 6.888972 44 H 3.261205 3.970611 4.037375 10.890452 4.124499 45 H 2.518962 4.195849 2.730875 9.127666 3.753597 46 H 5.636839 6.898533 3.003293 9.660202 6.631824 47 H 6.651088 7.872487 3.485855 10.580565 7.726618 48 H 6.075414 6.861122 4.186072 11.341730 6.938675 11 12 13 14 15 11 C 0.000000 12 C 2.522998 0.000000 13 C 3.342400 1.553188 0.000000 14 C 4.760889 2.549755 1.564184 0.000000 15 C 5.837949 3.921563 2.560366 1.535758 0.000000 16 C 5.441793 2.968364 2.522538 1.506487 2.486088 17 C 7.230775 4.785244 4.816322 3.916894 4.676393 18 C 6.668775 4.359788 4.261337 3.669661 4.356156 19 C 10.323888 8.895563 8.896078 8.912227 9.276591 20 C 7.370029 5.322589 5.266861 4.932639 5.492315 21 C 8.359839 6.358158 6.506731 6.141667 6.781482 22 C 9.228811 7.428492 7.568571 7.338147 7.897404 23 C 9.210473 7.607625 7.594556 7.530487 7.941165 24 C 8.319962 6.767582 6.566537 6.588559 6.881118 25 C 7.355528 5.580269 5.317085 5.228400 5.570066 26 C 3.221093 2.514376 1.525958 2.537248 3.003093 27 C 3.608379 3.571167 2.532997 3.626338 3.676807 28 C 4.247251 4.707385 3.806306 4.775186 4.678117 29 C 4.554599 5.068724 4.350366 5.130228 5.121437 30 C 4.247431 4.386413 3.848469 4.425923 4.658743 31 C 3.585135 3.109354 2.562348 3.124947 3.627660 32 H 3.131119 4.460108 5.199104 6.631952 7.609386 33 H 1.080498 2.856023 3.534094 4.815192 5.838663 34 H 4.356900 2.649710 1.924810 2.492171 3.079481 35 H 4.880278 2.753865 2.167627 1.092285 2.154759 36 H 8.158527 5.745446 5.875986 4.953417 5.674938 37 H 8.614930 6.519163 6.802181 6.309571 7.059433 38 H 10.069261 8.289154 8.529766 8.269106 8.876475 39 H 8.553471 7.218392 6.903546 7.061990 7.221482 40 H 6.797226 5.094863 4.600211 4.602961 4.796045 41 H 3.910391 3.811056 2.725417 3.867733 3.825260 42 H 5.380570 6.113977 5.433229 6.181394 6.088197 43 H 4.904151 5.068941 4.697650 5.101036 5.373449 44 H 2.736628 1.090461 2.190005 2.811792 4.231048 45 H 3.310194 1.090328 2.179670 2.758778 4.194996 46 H 6.015494 4.217787 2.780332 2.169157 1.091940 47 H 6.795959 4.716143 3.511262 2.171966 1.092429 48 H 5.802498 4.244231 2.825399 2.174242 1.092274 16 17 18 19 20 16 C 0.000000 17 C 2.431490 0.000000 18 C 2.226756 1.366018 0.000000 19 C 7.736222 6.614696 5.703311 0.000000 20 C 3.596823 2.537760 1.474815 4.228575 0.000000 21 C 4.718998 3.033007 2.503711 3.719808 1.400168 22 C 5.974784 4.410254 3.775691 2.453638 2.421002 23 C 6.317425 5.203457 4.267561 1.435755 2.792821 24 C 5.537544 4.941031 3.765081 2.454437 2.420925 25 C 4.154477 3.758691 2.487128 3.720967 1.399674 26 C 3.866709 6.246848 5.752503 10.267399 6.754945 27 C 4.881006 7.243385 6.558853 10.509854 7.370403 28 C 6.135788 8.535855 7.912081 11.846644 8.751565 29 C 6.583306 8.991621 8.553333 12.890313 9.543848 30 C 5.872867 8.215235 7.957328 12.702196 9.083704 31 C 4.527613 6.850978 6.600859 11.458132 7.751125 32 H 6.802399 8.020224 7.108445 8.876940 7.184644 33 H 5.699855 7.622866 7.197371 11.231440 8.050681 34 H 2.458995 4.205386 3.185208 7.079648 3.781425 35 H 2.120432 4.267719 4.330064 9.792994 5.700468 36 H 3.489940 1.079737 2.208523 6.611771 2.939886 37 H 4.826235 2.749447 2.729209 4.584724 2.160948 38 H 6.862352 5.075106 4.649005 2.674549 3.403919 39 H 6.178102 5.878504 4.633811 2.675875 3.403931 40 H 3.774976 4.026537 2.686620 4.594458 2.150548 41 H 4.902735 7.146187 6.287905 9.753521 6.912809 42 H 7.647992 10.058642 9.630738 13.909514 10.615560 43 H 6.516500 8.773832 8.656209 13.592736 9.857434 44 H 3.360839 5.110187 4.958830 9.793055 6.065750 45 H 2.576021 3.940760 3.512113 8.033634 4.426361 46 H 2.770175 4.798094 4.198693 8.589916 5.099817 47 H 2.695123 4.488120 4.409493 9.463721 5.604956 48 H 3.439325 5.709788 5.409916 10.250382 6.536725 21 22 23 24 25 21 C 0.000000 22 C 1.385537 0.000000 23 C 2.407646 1.399501 0.000000 24 C 2.788340 2.425782 1.398896 0.000000 25 C 2.413740 2.788680 2.407868 1.386194 0.000000 26 C 8.020106 9.057285 9.005926 7.903016 6.698828 27 C 8.694340 9.598043 9.347915 8.132112 7.054310 28 C 10.077260 10.981568 10.708948 9.473099 8.419477 29 C 10.831860 11.835684 11.689974 10.509997 9.375179 30 C 10.306118 11.409861 11.426617 10.341243 9.117393 31 C 8.949573 10.077179 10.153814 9.119115 7.863162 32 H 7.968091 8.400776 8.097472 7.318359 6.831456 33 H 9.067838 10.024047 10.065621 9.159046 8.111701 34 H 5.108435 5.994016 5.826383 4.707352 3.523542 35 H 6.798137 8.066209 8.388242 7.533765 6.160790 36 H 2.937755 4.258030 5.272504 5.284042 4.284435 37 H 1.084428 2.133310 3.385595 3.872510 3.401367 38 H 2.147078 1.083891 2.156950 3.407433 3.872543 39 H 3.872308 3.407537 2.156331 1.083988 2.147794 40 H 3.394997 3.872182 3.390957 2.142634 1.083513 41 H 8.255531 9.044586 8.662641 7.393746 6.417434 42 H 11.909755 12.902723 12.729123 11.529458 10.416412 43 H 11.032522 12.188352 12.288625 11.250000 9.993658 44 H 7.018118 8.168917 8.475178 7.707921 6.482477 45 H 5.362181 6.448121 6.728512 6.010890 4.835116 46 H 6.455028 7.442675 7.317541 6.162223 4.930879 47 H 6.803159 7.961329 8.111822 7.146972 5.831444 48 H 7.840533 8.943142 8.937879 7.826688 6.544308 26 27 28 29 30 26 C 0.000000 27 C 1.393636 0.000000 28 C 2.405690 1.385405 0.000000 29 C 2.824742 2.428829 1.385022 0.000000 30 C 2.442872 2.786205 2.381109 1.390417 0.000000 31 C 1.394827 2.379070 2.720680 2.393809 1.384213 32 H 5.568554 5.508399 6.295684 7.064658 7.111800 33 H 3.047409 3.537261 3.917870 3.906957 3.457273 34 H 3.196628 3.608374 4.992808 5.876270 5.634734 35 H 2.757664 4.037245 4.994450 5.051270 4.096884 36 H 7.300998 8.318920 9.606218 10.031599 9.210880 37 H 8.324521 9.139031 10.507477 11.147805 10.497920 38 H 10.033586 10.619343 12.004014 12.828011 12.356218 39 H 8.122726 8.167077 9.455382 10.585526 10.558659 40 H 5.881840 6.121828 7.466153 8.471797 8.305789 41 H 2.145935 1.081620 2.146138 3.402925 3.867723 42 H 3.907713 3.404580 2.147316 1.083161 2.162439 43 H 3.409993 3.869121 3.377709 2.162437 1.083412 44 H 2.752243 3.993231 4.929723 4.988505 4.058951 45 H 3.462309 4.472464 5.694605 6.124978 5.432269 46 H 3.331095 3.672292 4.763728 5.471659 5.248012 47 H 4.010051 4.737410 5.659293 5.984860 5.425785 48 H 2.668836 3.199370 3.948259 4.265520 3.876361 31 32 33 34 35 31 C 0.000000 32 H 6.411979 0.000000 33 H 2.991144 4.161904 0.000000 34 H 4.434719 5.003193 4.923821 0.000000 35 H 2.823353 7.127145 4.728218 3.495051 0.000000 36 H 7.849156 8.837668 8.555773 5.245801 5.212794 37 H 9.119469 8.445067 9.256022 5.644051 6.813417 38 H 11.008687 9.163373 10.868026 7.018454 8.934894 39 H 9.412885 7.338928 9.420364 4.985441 8.069156 40 H 7.109309 6.448413 7.515584 2.731119 5.618102 41 H 3.367062 5.167518 4.115770 3.168346 4.519596 42 H 3.386700 7.827904 4.671280 6.929523 6.058005 43 H 2.135511 7.904792 3.977331 6.556375 4.570046 44 H 2.820631 5.160199 2.701289 3.630956 2.570450 45 H 4.113443 4.602348 3.799547 2.534918 3.069937 46 H 4.260571 7.377224 6.173437 2.649942 3.061230 47 H 4.435967 8.578823 6.761999 3.892973 2.513227 48 H 3.081024 7.832540 5.643378 3.745869 2.474190 36 37 38 39 40 36 H 0.000000 37 H 2.325300 0.000000 38 H 4.721066 2.457660 0.000000 39 H 6.296460 4.956413 4.302133 0.000000 40 H 4.753291 4.297423 4.956049 2.472556 0.000000 41 H 8.222267 8.811447 10.088129 7.325753 5.439060 42 H 11.094629 12.230711 13.899732 11.564326 9.493581 43 H 9.720409 11.140563 13.102874 11.520151 9.224426 44 H 6.002860 7.033551 8.973529 8.220752 6.047357 45 H 4.848953 5.480611 7.268877 6.573248 4.524234 46 H 5.807511 6.890255 8.467956 6.387783 4.050210 47 H 5.377904 6.988551 8.891590 7.564710 5.170971 48 H 6.706031 8.120877 9.932780 8.090230 5.704796 41 42 43 44 45 41 H 0.000000 42 H 4.287647 0.000000 43 H 4.950723 2.519121 0.000000 44 H 4.476195 5.986092 4.538409 0.000000 45 H 4.542513 7.180907 6.087962 1.772713 0.000000 46 H 3.508691 6.430525 6.084017 4.763104 4.405541 47 H 4.903636 6.902878 6.008272 4.912842 4.848980 48 H 3.554821 5.165429 4.576777 4.429113 4.754361 46 47 48 46 H 0.000000 47 H 1.776119 0.000000 48 H 1.774500 1.771373 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319596 0.0729166 0.0654480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.7054732022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.6630397384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000998 -0.000207 0.000342 Rot= 1.000000 0.000000 -0.000011 -0.000026 Ang= 0.00 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3044 2944. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2205 1152. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99436962 A.U. after 11 cycles NFock= 11 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 0.000089840 0.000212921 0.000092684 2 9 -0.000029194 -0.000027168 -0.000022092 3 9 0.000041405 0.000085127 0.000033881 4 8 0.000050005 0.000077808 -0.000084504 5 7 0.000005094 -0.000055029 -0.000077618 6 7 -0.000044075 0.000073752 0.000086013 7 7 -0.000084104 0.000138244 0.000156191 8 7 0.000039211 0.000018914 0.000007771 9 7 -0.015059042 0.009158896 -0.013716750 10 6 0.000066321 -0.000106151 -0.000119538 11 6 0.000092630 -0.000041641 -0.000090255 12 6 0.000039925 0.000210912 -0.000095141 13 6 0.000025894 -0.000653775 0.000180955 14 6 0.000054839 0.000033080 -0.000035161 15 6 -0.000048900 0.000073406 -0.000014975 16 6 -0.000210175 -0.000286772 -0.000091866 17 6 -0.000009564 -0.000130076 -0.000002170 18 6 0.000030702 0.000063630 -0.000030701 19 6 0.014634516 -0.009210537 0.013445744 20 6 -0.000004427 0.000087662 0.000015738 21 6 -0.000115967 -0.000300235 -0.000001220 22 6 -0.000054539 0.000382870 0.000136312 23 6 0.000424236 -0.000075114 0.000294206 24 6 0.000099373 0.000085324 -0.000205354 25 6 0.000173612 0.000277694 0.000056221 26 6 -0.000032914 0.000271663 0.000075621 27 6 -0.000063104 -0.000113512 -0.000083614 28 6 -0.000045460 -0.000108013 -0.000046800 29 6 -0.000005725 0.000017149 0.000016803 30 6 0.000014765 0.000024078 -0.000002101 31 6 0.000035998 0.000024839 0.000015268 32 1 0.000000858 -0.000014655 0.000002126 33 1 -0.000015253 -0.000038845 -0.000004484 34 1 0.000024299 0.000082813 0.000042646 35 1 0.000047829 0.000084136 0.000049826 36 1 -0.000033692 -0.000019983 -0.000023440 37 1 0.000011138 -0.000019899 0.000025900 38 1 -0.000003143 -0.000020078 -0.000008679 39 1 -0.000069579 -0.000127650 -0.000022713 40 1 -0.000054667 -0.000183732 -0.000014543 41 1 0.000012871 0.000041347 0.000037456 42 1 0.000013105 0.000013701 0.000005581 43 1 -0.000008101 -0.000007884 0.000002704 44 1 -0.000052886 -0.000061109 0.000030557 45 1 -0.000007273 0.000056824 0.000020325 46 1 0.000010524 0.000004846 -0.000017450 47 1 0.000000430 -0.000006185 -0.000021393 48 1 0.000012362 0.000006406 0.000002036 ------------------------------------------------------------------- Cartesian Forces: Max 0.015059042 RMS 0.002609344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022332953 RMS 0.001386585 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00317315 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000199 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 3.27662 -0.00002 0.00000 -0.00005 -0.00005 3.27657 R2 3.24693 -0.00002 0.00000 -0.00004 -0.00004 3.24689 R3 2.56070 0.00000 0.00000 0.00001 0.00001 2.56071 R4 2.54010 -0.00001 0.00000 -0.00001 -0.00001 2.54009 R5 2.65339 -0.00004 0.00000 -0.00008 -0.00008 2.65330 R6 1.84011 0.00000 0.00000 -0.00001 -0.00001 1.84010 R7 2.55531 0.00000 0.00000 0.00000 0.00000 2.55531 R8 2.54095 0.00001 0.00000 0.00001 0.00001 2.54096 R9 2.73458 -0.00001 0.00000 -0.00002 -0.00002 2.73456 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56902 0.00000 0.00000 0.00000 0.00000 2.56902 R12 2.49622 0.00000 0.00000 -0.00001 -0.00001 2.49621 R13 2.46148 0.00001 0.00000 0.00001 0.00001 2.46149 R14 2.60727 -0.00002 0.00000 -0.00004 -0.00004 2.60723 R15 2.20953 -0.02233 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93510 0.00007 0.00000 0.00017 0.00017 2.93526 R19 2.06067 0.00000 0.00000 -0.00001 -0.00001 2.06067 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06043 R21 2.95588 -0.00005 0.00000 -0.00011 -0.00011 2.95577 R22 2.88364 0.00003 0.00000 0.00008 0.00008 2.88372 R23 2.90216 -0.00003 0.00000 -0.00006 -0.00006 2.90210 R24 2.84685 0.00000 0.00000 0.00000 0.00000 2.84685 R25 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R26 2.06347 0.00000 0.00000 0.00001 0.00001 2.06348 R27 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58140 0.00000 0.00000 0.00001 0.00001 2.58141 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78700 -0.00003 0.00000 -0.00007 -0.00007 2.78693 R32 2.71318 -0.00044 0.00000 -0.00097 -0.00097 2.71221 R33 2.64593 0.00006 0.00000 0.00013 0.00013 2.64606 R34 2.64500 0.00006 0.00000 0.00012 0.00012 2.64513 R35 2.61829 -0.00007 0.00000 -0.00017 -0.00017 2.61812 R36 2.04927 -0.00001 0.00000 -0.00001 -0.00001 2.04926 R37 2.64467 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04826 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64353 0.00015 0.00000 0.00034 0.00034 2.64387 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04754 0.00000 0.00000 -0.00001 -0.00001 2.04753 R43 2.63359 0.00001 0.00000 0.00001 0.00001 2.63360 R44 2.63584 0.00000 0.00000 0.00000 0.00000 2.63584 R45 2.61804 0.00000 0.00000 -0.00001 -0.00001 2.61803 R46 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R47 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R48 2.62751 0.00000 0.00000 -0.00001 -0.00001 2.62750 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61578 0.00000 0.00000 0.00001 0.00001 2.61579 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56299 0.00001 0.00000 0.00002 0.00002 1.56301 A2 1.86204 -0.00003 0.00000 -0.00007 -0.00007 1.86197 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.11196 -0.00003 0.00000 -0.00006 -0.00006 2.11190 A5 2.25627 0.00003 0.00000 0.00007 0.00007 2.25634 A6 1.78792 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78554 0.00000 0.00000 0.00001 0.00001 1.78555 A8 1.95830 -0.00002 0.00000 -0.00004 -0.00004 1.95825 A9 2.00946 0.00000 0.00000 0.00000 0.00000 2.00945 A10 2.12269 -0.00001 0.00000 -0.00002 -0.00002 2.12266 A11 2.15103 0.00001 0.00000 0.00003 0.00003 2.15105 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14458 -0.00004 0.00000 -0.00008 -0.00008 2.14450 A14 2.20957 0.00004 0.00000 0.00008 0.00008 2.20965 A15 1.95450 0.00001 0.00000 0.00001 0.00001 1.95451 A16 1.90106 0.00005 0.00000 0.00011 0.00011 1.90118 A17 1.85968 -0.00003 0.00000 -0.00007 -0.00007 1.85960 A18 1.93122 -0.00006 0.00000 -0.00014 -0.00014 1.93108 A19 1.91714 0.00007 0.00000 0.00015 0.00015 1.91729 A20 1.89815 -0.00003 0.00000 -0.00006 -0.00006 1.89809 A21 1.91373 0.00001 0.00000 0.00002 0.00002 1.91375 A22 1.92781 0.00014 0.00000 0.00031 0.00031 1.92812 A23 1.86882 0.00002 0.00000 0.00003 0.00003 1.86886 A24 1.91556 -0.00002 0.00000 -0.00004 -0.00004 1.91552 A25 1.91087 -0.00017 0.00000 -0.00039 -0.00039 1.91048 A26 1.92649 0.00003 0.00000 0.00006 0.00006 1.92655 A27 1.94368 0.00002 0.00000 0.00004 0.00004 1.94371 A28 1.92781 -0.00003 0.00000 -0.00006 -0.00006 1.92775 A29 1.88585 -0.00007 0.00000 -0.00015 -0.00015 1.88570 A30 1.91297 0.00009 0.00000 0.00020 0.00020 1.91317 A31 1.90212 0.00001 0.00000 0.00003 0.00003 1.90215 A32 1.89028 -0.00003 0.00000 -0.00007 -0.00007 1.89022 A33 1.92216 0.00000 0.00000 0.00001 0.00001 1.92217 A34 1.92553 0.00004 0.00000 0.00008 0.00008 1.92562 A35 1.92884 -0.00002 0.00000 -0.00004 -0.00004 1.92880 A36 1.89893 -0.00001 0.00000 -0.00001 -0.00001 1.89892 A37 1.89658 -0.00001 0.00000 -0.00002 -0.00002 1.89656 A38 1.89106 -0.00001 0.00000 -0.00002 -0.00002 1.89105 A39 1.98456 0.00000 0.00000 0.00001 0.00001 1.98457 A40 2.14446 0.00004 0.00000 0.00009 0.00009 2.14455 A41 2.15393 -0.00004 0.00000 -0.00010 -0.00010 2.15383 A42 1.92630 -0.00002 0.00000 -0.00004 -0.00004 1.92625 A43 2.10984 -0.00002 0.00000 -0.00005 -0.00005 2.10979 A44 2.24682 0.00004 0.00000 0.00009 0.00009 2.24692 A45 1.99254 0.00002 0.00000 0.00005 0.00005 1.99259 A46 2.08198 0.00000 0.00000 0.00000 0.00000 2.08198 A47 2.20860 -0.00002 0.00000 -0.00004 -0.00004 2.20855 A48 2.11352 -0.00002 0.00000 -0.00005 -0.00005 2.11347 A49 2.09087 -0.00002 0.00000 -0.00005 -0.00005 2.09082 A50 2.07879 0.00005 0.00000 0.00011 0.00011 2.07890 A51 2.10667 0.00000 0.00000 0.00001 0.00001 2.10668 A52 2.10005 0.00003 0.00000 0.00007 0.00007 2.10012 A53 2.07635 -0.00004 0.00000 -0.00008 -0.00008 2.07627 A54 2.08827 -0.00005 0.00000 -0.00010 -0.00010 2.08817 A55 2.09965 0.00003 0.00000 0.00006 0.00006 2.09971 A56 2.09520 0.00002 0.00000 0.00004 0.00004 2.09524 A57 2.09181 -0.00003 0.00000 -0.00006 -0.00006 2.09175 A58 2.09367 -0.00001 0.00000 -0.00003 -0.00003 2.09365 A59 2.09769 0.00004 0.00000 0.00009 0.00009 2.09777 A60 2.08852 -0.00005 0.00000 -0.00012 -0.00012 2.08841 A61 2.09494 0.00003 0.00000 0.00008 0.00008 2.09502 A62 2.09972 0.00002 0.00000 0.00004 0.00004 2.09976 A63 2.10635 0.00001 0.00000 0.00002 0.00002 2.10637 A64 2.08498 0.00003 0.00000 0.00006 0.00006 2.08504 A65 2.09186 -0.00003 0.00000 -0.00008 -0.00008 2.09178 A66 2.09947 -0.00003 0.00000 -0.00007 -0.00007 2.09941 A67 2.13923 0.00004 0.00000 0.00008 0.00008 2.13931 A68 2.04412 -0.00001 0.00000 -0.00002 -0.00002 2.04410 A69 2.09291 0.00001 0.00000 0.00003 0.00003 2.09294 A70 2.08886 -0.00003 0.00000 -0.00007 -0.00007 2.08879 A71 2.10141 0.00002 0.00000 0.00004 0.00004 2.10145 A72 2.06937 0.00001 0.00000 0.00002 0.00002 2.06939 A73 2.07590 0.00000 0.00000 0.00000 0.00000 2.07591 A74 2.13791 -0.00001 0.00000 -0.00002 -0.00002 2.13789 A75 2.06242 0.00000 0.00000 0.00001 0.00001 2.06243 A76 2.10181 -0.00001 0.00000 -0.00002 -0.00002 2.10180 A77 2.11895 0.00000 0.00000 0.00001 0.00001 2.11896 A78 2.08136 0.00000 0.00000 0.00000 0.00000 2.08136 A79 2.11860 0.00001 0.00000 0.00001 0.00001 2.11861 A80 2.08323 -0.00001 0.00000 -0.00002 -0.00002 2.08321 A81 2.08371 0.00002 0.00000 0.00004 0.00004 2.08375 A82 2.05178 -0.00002 0.00000 -0.00004 -0.00004 2.05174 A83 2.14766 0.00000 0.00000 0.00000 0.00000 2.14766 A84 3.13995 0.00008 0.00000 0.00018 0.00018 3.14013 A85 3.14815 -0.00038 0.00000 -0.00085 -0.00085 3.14730 D1 0.00180 -0.00005 0.00000 -0.00012 -0.00012 0.00168 D2 3.12074 0.00009 0.00000 0.00021 0.00021 3.12095 D3 0.00613 0.00008 0.00000 0.00017 0.00017 0.00629 D4 -3.11443 0.00001 0.00000 0.00002 0.00002 -3.11442 D5 1.25209 0.00003 0.00000 0.00007 0.00007 1.25217 D6 -0.86111 -0.00004 0.00000 -0.00009 -0.00009 -0.86119 D7 -2.95942 -0.00016 0.00000 -0.00036 -0.00036 -2.95978 D8 0.00589 -0.00002 0.00000 -0.00003 -0.00003 0.00585 D9 3.08354 0.00001 0.00000 0.00002 0.00002 3.08356 D10 -0.00622 -0.00005 0.00000 -0.00011 -0.00011 -0.00634 D11 -3.14121 0.00001 0.00000 0.00001 0.00001 -3.14119 D12 -3.07702 -0.00007 0.00000 -0.00016 -0.00016 -3.07718 D13 0.07119 -0.00002 0.00000 -0.00004 -0.00004 0.07115 D14 -1.58613 -0.00006 0.00000 -0.00013 -0.00013 -1.58626 D15 2.55529 -0.00002 0.00000 -0.00005 -0.00005 2.55524 D16 0.51045 0.00000 0.00000 0.00000 0.00000 0.51046 D17 1.47764 -0.00003 0.00000 -0.00008 -0.00008 1.47756 D18 -0.66414 0.00001 0.00000 0.00001 0.00001 -0.66413 D19 -2.70897 0.00003 0.00000 0.00006 0.00006 -2.70891 D20 -0.00387 0.00008 0.00000 0.00017 0.00017 -0.00370 D21 3.13171 -0.00001 0.00000 -0.00002 -0.00002 3.13169 D22 0.00033 -0.00011 0.00000 -0.00024 -0.00024 0.00009 D23 -3.13514 -0.00002 0.00000 -0.00004 -0.00004 -3.13519 D24 0.00354 0.00009 0.00000 0.00020 0.00020 0.00374 D25 3.13822 0.00003 0.00000 0.00007 0.00007 3.13828 D26 -0.00921 0.00001 0.00000 0.00003 0.00003 -0.00918 D27 -3.12801 -0.00014 0.00000 -0.00030 -0.00030 -3.12832 D28 0.01427 0.00005 0.00000 0.00011 0.00011 0.01438 D29 -3.13873 0.00007 0.00000 0.00016 0.00016 -3.13857 D30 0.94653 -0.00008 0.00000 -0.00017 -0.00017 0.94635 D31 3.06711 0.00009 0.00000 0.00020 0.00020 3.06730 D32 -1.09896 0.00000 0.00000 0.00000 0.00000 -1.09896 D33 3.07109 -0.00005 0.00000 -0.00012 -0.00012 3.07097 D34 -1.09152 0.00011 0.00000 0.00025 0.00025 -1.09127 D35 1.02560 0.00003 0.00000 0.00006 0.00006 1.02566 D36 -1.11618 -0.00008 0.00000 -0.00019 -0.00019 -1.11636 D37 1.00440 0.00008 0.00000 0.00018 0.00018 1.00459 D38 3.12152 0.00000 0.00000 -0.00001 -0.00001 3.12151 D39 -1.03793 -0.00007 0.00000 -0.00016 -0.00016 -1.03809 D40 1.09200 0.00004 0.00000 0.00008 0.00008 1.09208 D41 -3.12641 -0.00005 0.00000 -0.00012 -0.00012 -3.12653 D42 3.13315 -0.00016 0.00000 -0.00036 -0.00036 3.13279 D43 -1.02012 -0.00005 0.00000 -0.00011 -0.00011 -1.02023 D44 1.04466 -0.00014 0.00000 -0.00032 -0.00032 1.04434 D45 1.02544 0.00005 0.00000 0.00011 0.00011 1.02555 D46 -3.12782 0.00016 0.00000 0.00036 0.00036 -3.12747 D47 -1.06305 0.00007 0.00000 0.00015 0.00015 -1.06290 D48 -0.02658 0.00006 0.00000 0.00013 0.00013 -0.02645 D49 -3.13811 0.00007 0.00000 0.00016 0.00016 -3.13795 D50 2.04694 -0.00002 0.00000 -0.00004 -0.00004 2.04690 D51 -1.06459 0.00000 0.00000 -0.00001 -0.00001 -1.06459 D52 -2.12574 -0.00013 0.00000 -0.00030 -0.00030 -2.12604 D53 1.04592 -0.00012 0.00000 -0.00027 -0.00027 1.04565 D54 1.00540 0.00002 0.00000 0.00005 0.00005 1.00545 D55 3.10190 0.00004 0.00000 0.00009 0.00009 3.10199 D56 -1.09030 0.00004 0.00000 0.00010 0.00010 -1.09020 D57 -1.13309 -0.00002 0.00000 -0.00004 -0.00004 -1.13313 D58 0.96341 0.00000 0.00000 0.00000 0.00000 0.96341 D59 3.05440 0.00000 0.00000 0.00001 0.00001 3.05441 D60 3.08421 -0.00004 0.00000 -0.00010 -0.00010 3.08411 D61 -1.10248 -0.00002 0.00000 -0.00005 -0.00005 -1.10253 D62 0.98851 -0.00002 0.00000 -0.00005 -0.00005 0.98846 D63 2.38274 -0.00018 0.00000 -0.00040 -0.00040 2.38234 D64 -0.78370 -0.00002 0.00000 -0.00004 -0.00004 -0.78374 D65 -1.75254 -0.00011 0.00000 -0.00026 -0.00026 -1.75280 D66 1.36420 0.00005 0.00000 0.00010 0.00010 1.36431 D67 0.32067 -0.00006 0.00000 -0.00014 -0.00014 0.32053 D68 -2.84577 0.00010 0.00000 0.00022 0.00022 -2.84555 D69 -0.01264 -0.00009 0.00000 -0.00019 -0.00019 -0.01283 D70 3.14134 -0.00011 0.00000 -0.00025 -0.00025 3.14109 D71 3.10581 -0.00001 0.00000 -0.00002 -0.00002 3.10578 D72 -0.02340 -0.00004 0.00000 -0.00008 -0.00008 -0.02348 D73 2.85051 -0.00008 0.00000 -0.00018 -0.00018 2.85032 D74 -0.28909 -0.00010 0.00000 -0.00022 -0.00022 -0.28931 D75 -0.30404 -0.00005 0.00000 -0.00012 -0.00012 -0.30416 D76 2.83955 -0.00007 0.00000 -0.00016 -0.00016 2.83939 D77 3.12933 0.00006 0.00000 0.00012 0.00012 3.12946 D78 -0.02865 -0.00001 0.00000 -0.00003 -0.00003 -0.02868 D79 -0.01425 0.00007 0.00000 0.00016 0.00016 -0.01408 D80 3.11096 0.00001 0.00000 0.00001 0.00001 3.11097 D81 -3.13689 0.00006 0.00000 0.00013 0.00013 -3.13676 D82 0.00419 -0.00011 0.00000 -0.00025 -0.00025 0.00394 D83 0.00667 0.00004 0.00000 0.00009 0.00009 0.00675 D84 -3.13545 -0.00013 0.00000 -0.00029 -0.00029 -3.13573 D85 0.01185 -0.00014 0.00000 -0.00031 -0.00031 0.01154 D86 3.14033 -0.00002 0.00000 -0.00004 -0.00004 3.14029 D87 -3.11357 -0.00007 0.00000 -0.00016 -0.00016 -3.11373 D88 0.01491 0.00005 0.00000 0.00011 0.00011 0.01502 D89 3.13435 0.00015 0.00000 0.00033 0.00033 3.13468 D90 -0.00183 0.00009 0.00000 0.00021 0.00021 -0.00162 D91 0.00584 0.00003 0.00000 0.00006 0.00006 0.00590 D92 -3.13034 -0.00003 0.00000 -0.00007 -0.00007 -3.13040 D93 3.14138 -0.00004 0.00000 -0.00008 -0.00008 3.14130 D94 -0.00004 0.00003 0.00000 0.00007 0.00007 0.00003 D95 -0.00563 0.00002 0.00000 0.00004 0.00004 -0.00559 D96 3.13613 0.00009 0.00000 0.00020 0.00020 3.13633 D97 0.00315 -0.00008 0.00000 -0.00019 -0.00019 0.00296 D98 -3.13792 0.00008 0.00000 0.00019 0.00019 -3.13773 D99 -3.13861 -0.00015 0.00000 -0.00034 -0.00034 -3.13896 D100 0.00350 0.00001 0.00000 0.00003 0.00003 0.00353 D101 -3.11317 0.00005 0.00000 0.00012 0.00012 -3.11305 D102 0.02569 -0.00002 0.00000 -0.00005 -0.00005 0.02564 D103 -0.00004 0.00004 0.00000 0.00009 0.00009 0.00005 D104 3.13882 -0.00004 0.00000 -0.00008 -0.00008 3.13874 D105 -0.01993 -0.00005 0.00000 -0.00011 -0.00011 -0.02004 D106 3.11152 -0.00004 0.00000 -0.00009 -0.00009 3.11144 D107 -3.13235 -0.00004 0.00000 -0.00008 -0.00008 -3.13243 D108 -0.00090 -0.00003 0.00000 -0.00006 -0.00006 -0.00096 D109 -3.14051 -0.00010 0.00000 -0.00021 -0.00021 -3.14072 D110 0.00089 -0.00002 0.00000 -0.00006 -0.00006 0.00084 D111 0.00383 -0.00002 0.00000 -0.00004 -0.00004 0.00379 D112 -3.13795 0.00005 0.00000 0.00012 0.00012 -3.13783 D113 3.14061 0.00006 0.00000 0.00014 0.00014 3.14074 D114 -0.00116 0.00005 0.00000 0.00011 0.00011 -0.00105 D115 -0.00080 -0.00001 0.00000 -0.00002 -0.00002 -0.00082 D116 3.14062 -0.00002 0.00000 -0.00005 -0.00005 3.14058 D117 -0.00014 0.00003 0.00000 0.00006 0.00006 -0.00008 D118 3.14076 0.00001 0.00000 0.00003 0.00003 3.14078 D119 -3.14156 0.00004 0.00000 0.00008 0.00008 -3.14147 D120 -0.00066 0.00002 0.00000 0.00005 0.00005 -0.00061 D121 3.13263 0.00000 0.00000 0.00000 0.00000 3.13263 D122 0.00100 -0.00001 0.00000 -0.00002 -0.00002 0.00099 D123 -0.00828 0.00001 0.00000 0.00003 0.00003 -0.00825 D124 -3.13990 0.00000 0.00000 0.00001 0.00001 -3.13990 Item Value Threshold Converged? Maximum Force 0.022333 0.000002 NO RMS Force 0.001387 0.000001 NO Maximum Displacement 0.031945 0.000006 NO RMS Displacement 0.003173 0.000004 NO Predicted change in Energy=-6.822273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994713 7.918333 6.672633 2 9 0 -2.006561 10.822698 2.841244 3 9 0 2.390373 9.454961 -0.016805 4 8 0 1.073829 8.397943 4.464687 5 7 0 1.125686 11.168312 5.086787 6 7 0 2.154747 10.900919 5.922259 7 7 0 2.720630 12.534800 4.464537 8 7 0 -0.507988 7.368622 6.490437 9 7 0 3.772865 4.289128 11.975596 10 6 0 3.081924 11.745519 5.510790 11 6 0 1.483521 12.137670 4.226379 12 6 0 -0.099772 10.400872 5.144216 13 6 0 -0.063293 9.174846 4.191223 14 6 0 -1.363490 8.324723 4.373625 15 6 0 -1.371755 7.107121 3.437766 16 6 0 -1.496038 7.865465 5.802265 17 6 0 -2.211234 7.227817 8.036997 18 6 0 -0.890262 7.009093 7.766424 19 6 0 2.996098 4.747812 11.274044 20 6 0 0.109964 6.431533 8.683455 21 6 0 -0.122397 6.373128 10.063039 22 6 0 0.816740 5.815815 10.915618 23 6 0 2.016483 5.318345 10.393840 24 6 0 2.265480 5.381610 9.018553 25 6 0 1.314909 5.933573 8.174126 26 6 0 0.059097 9.655960 2.748232 27 6 0 1.179707 9.323740 1.989218 28 6 0 1.298833 9.792836 0.691107 29 6 0 0.337314 10.594459 0.098510 30 6 0 -0.785723 10.933292 0.844986 31 6 0 -0.903415 10.462758 2.141444 32 1 0 4.051388 11.798083 5.985550 33 1 0 0.820392 12.518266 3.462912 34 1 0 0.913520 7.958774 5.318855 35 1 0 -2.219461 8.960632 4.136945 36 1 0 -2.761606 7.007394 8.939405 37 1 0 -1.036645 6.778822 10.482005 38 1 0 0.630707 5.775045 11.982639 39 1 0 3.197569 5.000016 8.617794 40 1 0 1.502965 5.980883 7.108111 41 1 0 1.953185 8.702291 2.419844 42 1 0 0.465148 10.943361 -0.918921 43 1 0 -1.569440 11.557930 0.433409 44 1 0 -0.937907 11.053823 4.898688 45 1 0 -0.207700 10.064876 6.175855 46 1 0 -0.490848 6.487836 3.618963 47 1 0 -2.266847 6.504228 3.607261 48 1 0 -1.365341 7.427043 2.393413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908292 0.000000 3 F 8.724045 5.419610 0.000000 4 O 4.653825 4.243089 4.788981 0.000000 5 N 5.482240 3.869481 5.530069 2.839831 0.000000 6 N 5.997984 5.178345 6.117091 3.091567 1.352213 7 N 7.671545 5.283248 5.447651 4.452588 2.190510 8 N 2.553268 5.243373 7.422769 2.768629 4.367695 9 N 9.332344 12.630348 13.130682 8.976687 10.088926 10 C 7.274802 5.819858 6.023222 4.041415 2.083222 11 C 6.621295 3.978495 5.101365 3.769641 1.344620 12 C 4.108497 3.019513 5.807900 2.418848 1.447069 13 C 4.040971 2.883427 4.879185 1.404068 2.487893 14 C 2.848066 3.000268 5.885983 2.440119 3.845854 15 C 3.708966 3.816323 5.621389 2.949860 5.044775 16 C 1.733886 4.215864 7.175811 2.945653 4.277166 17 C 1.718178 6.321464 9.539323 4.992218 5.946955 18 C 2.540040 6.328277 8.793377 4.085098 5.342621 19 C 8.192374 11.534425 12.247752 7.961527 9.110621 20 C 3.986602 7.608773 9.488725 4.753294 6.033638 21 C 4.704541 8.689250 10.835819 6.072264 7.022435 22 C 6.078706 9.911378 11.629170 6.953272 7.919592 23 C 6.761612 10.174699 11.208610 6.747398 7.948613 24 C 6.293483 9.274423 9.911886 5.590706 7.088289 25 C 4.976604 7.960863 8.980431 4.459953 6.080293 26 C 5.267450 2.374209 3.622248 2.357648 2.982224 27 C 6.429256 3.622861 2.346713 2.645043 3.605593 28 C 7.597826 4.075455 1.344157 4.029424 4.609113 29 C 7.841119 3.615029 2.350916 4.942736 5.082691 30 C 6.923228 2.342589 3.607732 4.794597 4.658497 31 C 5.601723 1.355067 4.064817 3.683804 3.645559 32 H 8.072923 6.894692 6.654131 4.768629 3.124759 33 H 6.783563 3.354562 4.894600 4.247922 2.133671 34 H 4.136259 4.781997 5.734888 0.973741 3.224904 35 H 2.849056 2.278476 6.224835 3.357052 4.118988 36 H 2.454058 7.232856 10.618247 6.055352 6.875096 37 H 4.432135 8.699132 11.363590 6.579040 7.283658 38 H 6.777426 10.770287 12.673786 7.974682 8.768415 39 H 7.116500 9.713656 9.749585 5.771003 7.403282 40 H 4.916549 7.346162 7.976286 3.607496 5.580100 41 H 6.571339 4.511462 2.587451 2.246614 3.725399 42 H 8.874296 4.501416 2.595310 5.986057 6.046110 43 H 7.362472 2.555252 4.506139 5.763991 5.391608 44 H 4.148329 2.329918 6.147835 3.359931 2.075308 45 H 3.552728 3.863913 6.743220 2.710919 2.044886 46 H 4.200067 4.657602 5.506730 2.609975 5.164740 47 H 3.453403 4.393599 6.597755 3.934648 5.954155 48 H 4.605208 3.484564 4.901733 3.344005 5.239902 6 7 8 9 10 6 N 0.000000 7 N 2.261581 0.000000 8 N 4.459832 6.420096 0.000000 9 N 9.109169 11.203317 7.608939 0.000000 10 C 1.319967 1.359465 5.744945 9.892870 0.000000 11 C 2.203658 1.320935 5.642329 11.264594 2.087675 12 C 2.436853 3.601427 3.342677 9.950803 3.473563 13 C 3.300835 4.371981 2.957462 9.959056 4.271065 14 C 4.627423 5.866264 2.475258 10.022880 5.723346 15 C 5.744721 6.874705 3.183281 10.358704 6.756287 16 C 4.749380 6.432146 1.302565 8.869134 6.008121 17 C 6.084865 8.077737 2.304935 7.743249 7.403302 18 C 5.274403 7.380680 1.379687 6.845444 6.580264 19 C 8.198183 10.348066 6.483068 1.142774 9.065891 20 C 5.637442 7.865413 2.463601 5.370748 6.865624 21 C 6.544642 8.797286 3.728697 4.813938 7.736487 22 C 7.251357 9.507156 4.873227 3.491848 8.336943 23 C 7.153970 9.366413 5.080665 2.578006 8.141739 24 C 6.329461 8.492018 4.246377 3.494257 7.312341 25 C 5.518221 7.701513 2.866554 4.816318 6.632829 26 C 4.002014 4.279858 4.422397 11.302177 4.597332 27 C 4.348219 4.337344 5.189582 11.480398 4.678131 28 C 5.415292 4.876335 6.540156 12.796536 5.497429 29 C 6.108440 5.339224 7.209527 13.878955 6.176617 30 C 5.867377 5.287768 6.682448 13.741038 6.114583 31 C 4.882510 4.777428 5.351988 12.517662 5.374094 32 H 2.099084 2.151081 6.376749 9.609507 1.080750 33 H 3.231827 2.148122 6.119586 12.202524 3.147295 34 H 3.249763 4.993548 1.934313 8.121228 4.367866 35 H 5.107422 6.106267 3.317011 10.916748 6.143918 36 H 6.959399 8.979509 3.347645 7.701087 8.267531 37 H 6.925890 9.135553 4.069393 5.617898 8.145163 38 H 8.082418 10.323949 5.830986 3.475795 9.140014 39 H 6.570696 8.616844 4.885396 3.480109 7.427561 40 H 5.102726 7.171124 2.520173 5.630887 6.186726 41 H 4.140230 4.411107 4.940219 10.681744 4.482101 42 H 7.046864 6.049917 8.283980 14.882485 6.988001 43 H 6.665487 5.967325 7.440737 14.649157 6.888409 44 H 3.261224 3.970727 4.037227 10.864396 4.124579 45 H 2.518816 4.195742 2.731102 9.101712 3.753465 46 H 5.637343 6.898866 3.003571 9.635708 6.632265 47 H 6.651361 7.872588 3.486182 10.555275 7.726830 48 H 6.075490 6.861042 4.186176 11.316620 6.938691 11 12 13 14 15 11 C 0.000000 12 C 2.523035 0.000000 13 C 3.342483 1.553275 0.000000 14 C 4.760852 2.549743 1.564127 0.000000 15 C 5.837888 3.921570 2.560324 1.535726 0.000000 16 C 5.441776 2.968313 2.522438 1.506486 2.486240 17 C 7.230400 4.784845 4.816072 3.916908 4.676775 18 C 6.668512 4.359474 4.261035 3.669592 4.356458 19 C 10.323152 8.894734 8.895215 8.911570 9.276408 20 C 7.369680 5.322204 5.266491 4.932531 5.492646 21 C 8.359158 6.357520 6.506254 6.141536 6.781880 22 C 9.228021 7.427774 7.568027 7.337963 7.897801 23 C 9.210039 7.607179 7.594111 7.530307 7.941465 24 C 8.319900 6.767415 6.566197 6.588376 6.881283 25 C 7.355539 5.580183 5.316842 5.228310 5.570322 26 C 3.220682 2.514134 1.525999 2.537291 3.003227 27 C 3.607686 3.570895 2.532991 3.626469 3.677179 28 C 4.246234 4.707014 3.806326 4.775381 4.678594 29 C 4.553526 5.068300 4.350412 5.130404 5.121822 30 C 4.246624 4.386043 3.848550 4.426030 4.658918 31 C 3.584654 3.109069 2.562444 3.124979 3.627684 32 H 3.131125 4.460063 5.199189 6.632000 7.609652 33 H 1.080498 2.856018 3.534090 4.815033 5.838376 34 H 4.356786 2.649737 1.924721 2.492419 3.079983 35 H 4.879922 2.753538 2.167463 1.092284 2.154753 36 H 8.158030 5.744956 5.875710 4.953426 5.675356 37 H 8.614020 6.518357 6.801638 6.309433 7.059843 38 H 10.068260 8.288300 8.529152 8.268904 8.876888 39 H 8.553864 7.218549 6.903402 7.061863 7.221586 40 H 6.797851 5.095288 4.600304 4.602995 4.796235 41 H 3.909729 3.810775 2.725303 3.867835 3.825697 42 H 5.379365 6.113514 5.433274 6.181604 6.088650 43 H 4.903396 5.068571 4.697738 5.101112 5.373540 44 H 2.736793 1.090458 2.189979 2.811548 4.230718 45 H 3.310160 1.090331 2.179855 2.758988 4.195291 46 H 6.015622 4.217960 2.780343 2.169141 1.091945 47 H 6.795899 4.716172 3.511249 2.171997 1.092428 48 H 5.802223 4.244083 2.825291 2.174183 1.092274 16 17 18 19 20 16 C 0.000000 17 C 2.431486 0.000000 18 C 2.226714 1.366023 0.000000 19 C 7.735594 6.614017 5.702683 0.000000 20 C 3.596756 2.537703 1.474779 4.227983 0.000000 21 C 4.718915 3.032916 2.503700 3.719301 1.400235 22 C 5.974645 4.410084 3.775605 2.453305 2.420991 23 C 6.317293 5.203306 4.267449 1.435239 2.792745 24 C 5.537424 4.940942 3.765002 2.454127 2.420925 25 C 4.154438 3.758665 2.487116 3.720473 1.399740 26 C 3.866709 6.246704 5.752341 10.266711 6.754730 27 C 4.881138 7.243411 6.558846 10.509348 7.370347 28 C 6.135960 8.535924 7.912109 11.846161 8.751537 29 C 6.583419 8.991604 8.553285 12.889723 9.543737 30 C 5.872881 8.215086 7.957170 12.701479 9.083484 31 C 4.527554 6.850750 6.600634 11.457364 7.750846 32 H 6.802427 8.019738 7.108152 8.876268 7.184245 33 H 5.699736 7.622458 7.197050 11.230648 8.050286 34 H 2.459342 4.205554 3.185297 7.078960 3.781362 35 H 2.120383 4.267684 4.329941 9.792247 5.700291 36 H 3.489927 1.079739 2.208578 6.611158 2.939905 37 H 4.826158 2.749422 2.729255 4.584250 2.161043 38 H 6.862209 5.074965 4.648945 2.674395 3.403934 39 H 6.178021 5.878399 4.633744 2.675791 3.403947 40 H 3.775037 4.026531 2.686657 4.594007 2.150638 41 H 4.902876 7.146248 6.287927 9.753073 6.912787 42 H 7.648140 10.058665 9.630722 13.908951 10.615478 43 H 6.516464 8.773615 8.655998 13.591954 9.857160 44 H 3.360594 5.109664 4.958429 9.792208 6.065316 45 H 2.576198 3.940419 3.511924 8.032872 4.426076 46 H 2.770393 4.798575 4.199127 8.589921 5.100315 47 H 2.695395 4.488790 4.410047 9.463781 5.605556 48 H 3.439414 5.710102 5.410140 10.250172 6.536986 21 22 23 24 25 21 C 0.000000 22 C 1.385448 0.000000 23 C 2.407656 1.399683 0.000000 24 C 2.788551 2.426157 1.399077 0.000000 25 C 2.413929 2.788875 2.407871 1.386111 0.000000 26 C 8.019746 9.056872 9.005642 7.902855 6.698772 27 C 8.694146 9.597807 9.347784 8.132087 7.054403 28 C 10.077074 10.981336 10.708834 9.473104 8.419605 29 C 10.831566 11.835333 11.689774 10.509938 9.375240 30 C 10.305707 11.409386 11.426312 10.341093 9.117354 31 C 8.949119 10.076663 10.153464 9.118914 7.863061 32 H 7.967216 8.399765 8.096966 7.318449 6.831593 33 H 9.067153 10.023258 10.065151 9.158892 8.111614 34 H 5.108295 5.993780 5.826137 4.707158 3.523510 35 H 6.797901 8.065904 8.387981 7.533538 6.160657 36 H 2.937732 4.257915 5.272420 5.284035 4.284474 37 H 1.084421 2.133176 3.385611 3.872715 3.401553 38 H 2.147029 1.083883 2.157135 3.407796 3.872730 39 H 3.872511 3.407913 2.156533 1.083979 2.147737 40 H 3.395182 3.872372 3.390969 2.142509 1.083508 41 H 8.255391 9.044415 8.662547 7.393742 6.417551 42 H 11.909479 12.902390 12.728944 11.529426 10.416505 43 H 11.032039 12.187799 12.288265 11.249811 9.993576 44 H 7.017442 8.168168 8.474717 7.707722 6.482333 45 H 5.361575 6.447430 6.728146 6.010868 4.835193 46 H 6.455620 7.443290 7.318017 6.162520 4.931275 47 H 6.803891 7.962067 8.112392 7.147331 5.831885 48 H 7.840842 8.943462 8.938130 7.826821 6.544527 26 27 28 29 30 26 C 0.000000 27 C 1.393642 0.000000 28 C 2.405711 1.385401 0.000000 29 C 2.824750 2.428812 1.385023 0.000000 30 C 2.442876 2.786187 2.381112 1.390412 0.000000 31 C 1.394828 2.379061 2.720694 2.393812 1.384217 32 H 5.568420 5.508138 6.295133 7.064014 7.111322 33 H 3.046824 3.536365 3.916603 3.905586 3.456195 34 H 3.196652 3.608389 4.992826 5.876296 5.634775 35 H 2.757504 4.037192 4.994473 5.051281 4.096826 36 H 7.300814 8.318924 9.606262 10.031538 9.210668 37 H 8.324050 9.138723 10.507161 11.147368 10.497367 38 H 10.033070 10.618997 12.003655 12.827523 12.355610 39 H 8.122781 8.167275 9.455617 10.585700 10.558737 40 H 5.882133 6.122275 7.466633 8.472209 8.306093 41 H 2.145901 1.081622 2.146159 3.402929 3.867707 42 H 3.907722 3.404561 2.147307 1.083162 2.162440 43 H 3.409990 3.869103 3.377715 2.162439 1.083412 44 H 2.751817 3.992805 4.929182 4.987876 4.058348 45 H 3.462223 4.472372 5.694393 6.124673 5.431981 46 H 3.331309 3.672761 4.764277 5.472092 5.248236 47 H 4.010157 4.737768 5.659768 5.985229 5.425910 48 H 2.668893 3.199703 3.948753 4.265928 3.876515 31 32 33 34 35 31 C 0.000000 32 H 6.411732 0.000000 33 H 2.990468 4.161935 0.000000 34 H 4.434764 5.003098 4.923634 0.000000 35 H 2.823186 7.126851 4.727768 3.495169 0.000000 36 H 7.848865 8.837016 8.555256 5.245956 5.212742 37 H 9.118886 8.443884 9.255132 5.643895 6.813159 38 H 11.008056 9.162048 10.867049 7.018167 8.934559 39 H 9.412903 7.339716 9.420609 4.985391 8.068997 40 H 7.109547 6.449373 7.516034 2.731471 5.618113 41 H 3.367033 5.167266 4.114957 3.168278 4.519530 42 H 3.386706 7.827093 4.669795 6.929549 6.058062 43 H 2.135503 7.904281 3.976359 6.556417 4.569974 44 H 2.820096 5.160257 2.701418 3.630930 2.569841 45 H 4.113247 4.602179 3.799494 2.535202 3.069803 46 H 4.260667 7.377761 6.173313 2.650573 3.061230 47 H 4.435936 8.579117 6.761696 3.893584 2.513311 48 H 3.080979 7.832648 5.642855 3.746219 2.474130 36 37 38 39 40 36 H 0.000000 37 H 2.325371 0.000000 38 H 4.720990 2.457547 0.000000 39 H 6.296409 4.956612 4.302514 0.000000 40 H 4.753307 4.297614 4.956230 2.472433 0.000000 41 H 8.222323 8.811201 10.087852 7.325976 5.439542 42 H 11.094610 12.230285 13.899250 11.564532 9.494024 43 H 9.720113 11.139929 13.102180 11.520190 9.224683 44 H 6.002238 7.032696 8.972648 8.220857 6.047655 45 H 4.848489 5.479802 7.268034 6.573563 4.524873 46 H 5.808044 6.890856 8.468590 6.387984 4.050487 47 H 5.378636 6.989342 8.892384 7.564915 5.171202 48 H 6.706390 8.121179 9.933104 8.090335 5.704992 41 42 43 44 45 41 H 0.000000 42 H 4.287656 0.000000 43 H 4.950705 2.519135 0.000000 44 H 4.475799 5.985427 4.537805 0.000000 45 H 4.542431 7.180550 6.087630 1.772674 0.000000 46 H 3.509273 6.431020 6.084157 4.762961 4.406028 47 H 4.904091 6.903334 6.008295 4.912503 4.849327 48 H 3.555217 5.165921 4.576844 4.428616 4.754488 46 47 48 46 H 0.000000 47 H 1.776113 0.000000 48 H 1.774491 1.771363 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321173 0.0729734 0.0655014 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6244309400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5819855433 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000291 0.000307 -0.000401 Rot= 1.000000 -0.000003 0.000024 -0.000003 Ang= 0.00 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3658 3497. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3622 723. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99389152 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000064919 0.000224452 0.000042217 2 9 -0.000026795 -0.000024774 -0.000022883 3 9 0.000042026 0.000077211 0.000029149 4 8 0.000034809 0.000056624 -0.000082406 5 7 0.000011608 -0.000053405 -0.000080430 6 7 -0.000037971 0.000064773 0.000073362 7 7 -0.000066717 0.000120969 0.000130363 8 7 0.000021091 0.000039701 0.000006583 9 7 0.029608752 -0.017241398 0.026627053 10 6 0.000053541 -0.000087914 -0.000097070 11 6 0.000070937 -0.000038295 -0.000066317 12 6 0.000027899 0.000179984 -0.000087868 13 6 0.000031803 -0.000534832 0.000167206 14 6 0.000043462 0.000036961 -0.000019863 15 6 -0.000039558 0.000066330 -0.000017908 16 6 -0.000209222 -0.000279493 -0.000107774 17 6 0.000018117 -0.000122862 -0.000010313 18 6 -0.000010842 0.000050894 -0.000010423 19 6 -0.029142540 0.016702804 -0.026114519 20 6 0.000087532 0.000035994 0.000092128 21 6 -0.000190501 -0.000208440 -0.000191223 22 6 0.000491140 0.000130015 -0.000132049 23 6 -0.000595119 0.000500857 -0.000613348 24 6 -0.000043964 0.000061021 0.000436034 25 6 -0.000022748 0.000347901 -0.000003869 26 6 -0.000029580 0.000229759 0.000065435 27 6 -0.000061577 -0.000107626 -0.000074570 28 6 -0.000046763 -0.000095197 -0.000038473 29 6 -0.000002309 0.000016071 0.000009995 30 6 0.000015236 0.000023797 0.000002150 31 6 0.000029441 0.000018525 0.000013334 32 1 0.000002223 -0.000012523 -0.000000220 33 1 -0.000008879 -0.000032408 -0.000007041 34 1 0.000015767 0.000068254 0.000052611 35 1 0.000043634 0.000075448 0.000043617 36 1 -0.000022107 -0.000022762 -0.000023793 37 1 -0.000016086 -0.000003208 0.000001631 38 1 -0.000004582 -0.000019868 0.000011182 39 1 -0.000047658 -0.000129027 -0.000024733 40 1 -0.000075461 -0.000159817 -0.000031603 41 1 0.000013771 0.000039131 0.000032269 42 1 0.000011426 0.000013675 0.000005596 43 1 -0.000007658 -0.000007509 0.000001720 44 1 -0.000044481 -0.000048229 0.000032967 45 1 -0.000008477 0.000042227 0.000015176 46 1 0.000009846 0.000005193 -0.000016004 47 1 -0.000000577 -0.000002826 -0.000015489 48 1 0.000013191 0.000003844 -0.000001589 ------------------------------------------------------------------- Cartesian Forces: Max 0.029608752 RMS 0.005066060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043392396 RMS 0.002692311 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313199 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27657 -0.00004 0.00000 -0.00005 -0.00005 3.27652 R2 3.24689 0.00004 0.00000 0.00005 0.00005 3.24693 R3 2.56071 0.00000 0.00000 0.00000 0.00000 2.56071 R4 2.54009 0.00000 0.00000 0.00000 0.00000 2.54009 R5 2.65330 -0.00003 0.00000 -0.00004 -0.00004 2.65327 R6 1.84010 0.00001 0.00000 0.00001 0.00001 1.84012 R7 2.55531 0.00000 0.00000 0.00000 0.00000 2.55531 R8 2.54096 0.00000 0.00000 0.00000 0.00000 2.54097 R9 2.73456 0.00000 0.00000 0.00000 0.00000 2.73456 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56902 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49621 0.00000 0.00000 0.00000 0.00000 2.49621 R13 2.46149 0.00002 0.00000 0.00003 0.00003 2.46152 R14 2.60723 0.00001 0.00000 0.00001 0.00001 2.60724 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93526 0.00006 0.00000 0.00006 0.00006 2.93533 R19 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R20 2.06043 0.00000 0.00000 0.00000 0.00000 2.06043 R21 2.95577 -0.00005 0.00000 -0.00006 -0.00006 2.95571 R22 2.88372 0.00003 0.00000 0.00004 0.00004 2.88376 R23 2.90210 -0.00002 0.00000 -0.00003 -0.00003 2.90208 R24 2.84685 0.00000 0.00000 -0.00001 -0.00001 2.84684 R25 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R26 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 R27 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58141 0.00000 0.00000 0.00000 0.00000 2.58141 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78693 0.00006 0.00000 0.00007 0.00007 2.78700 R32 2.71221 0.00085 0.00000 0.00098 0.00098 2.71319 R33 2.64606 -0.00012 0.00000 -0.00013 -0.00013 2.64593 R34 2.64513 -0.00012 0.00000 -0.00013 -0.00013 2.64499 R35 2.61812 0.00015 0.00000 0.00017 0.00017 2.61829 R36 2.04926 0.00001 0.00000 0.00002 0.00002 2.04927 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04826 R39 2.64387 -0.00030 0.00000 -0.00035 -0.00035 2.64352 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00001 0.00001 2.04844 R42 2.04753 0.00001 0.00000 0.00001 0.00001 2.04755 R43 2.63360 0.00001 0.00000 0.00001 0.00001 2.63361 R44 2.63584 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61803 0.00000 0.00000 0.00000 0.00000 2.61803 R46 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R47 2.61731 0.00000 0.00000 0.00000 0.00000 2.61731 R48 2.62750 0.00000 0.00000 0.00000 0.00000 2.62750 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61579 0.00000 0.00000 0.00000 0.00000 2.61580 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56301 0.00000 0.00000 0.00000 0.00000 1.56301 A2 1.86197 -0.00004 0.00000 -0.00004 -0.00004 1.86192 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11190 -0.00002 0.00000 -0.00003 -0.00003 2.11187 A5 2.25634 0.00003 0.00000 0.00003 0.00003 2.25637 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78555 0.00000 0.00000 0.00000 0.00000 1.78555 A8 1.95825 0.00002 0.00000 0.00002 0.00002 1.95827 A9 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A10 2.12266 -0.00001 0.00000 -0.00001 -0.00001 2.12265 A11 2.15105 0.00001 0.00000 0.00001 0.00001 2.15106 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92902 A13 2.14450 -0.00003 0.00000 -0.00003 -0.00003 2.14447 A14 2.20965 0.00003 0.00000 0.00003 0.00003 2.20968 A15 1.95451 0.00001 0.00000 0.00001 0.00001 1.95452 A16 1.90118 0.00004 0.00000 0.00004 0.00004 1.90122 A17 1.85960 -0.00002 0.00000 -0.00003 -0.00003 1.85957 A18 1.93108 -0.00005 0.00000 -0.00005 -0.00005 1.93102 A19 1.91729 0.00005 0.00000 0.00006 0.00006 1.91734 A20 1.89809 -0.00002 0.00000 -0.00003 -0.00003 1.89806 A21 1.91375 0.00001 0.00000 0.00001 0.00001 1.91377 A22 1.92812 0.00011 0.00000 0.00012 0.00012 1.92824 A23 1.86886 0.00002 0.00000 0.00002 0.00002 1.86888 A24 1.91552 -0.00002 0.00000 -0.00002 -0.00002 1.91550 A25 1.91048 -0.00015 0.00000 -0.00017 -0.00017 1.91031 A26 1.92655 0.00003 0.00000 0.00004 0.00004 1.92659 A27 1.94371 0.00002 0.00000 0.00002 0.00002 1.94373 A28 1.92775 -0.00004 0.00000 -0.00005 -0.00005 1.92770 A29 1.88570 -0.00006 0.00000 -0.00006 -0.00006 1.88564 A30 1.91317 0.00009 0.00000 0.00010 0.00010 1.91327 A31 1.90215 0.00001 0.00000 0.00001 0.00001 1.90216 A32 1.89022 -0.00002 0.00000 -0.00002 -0.00002 1.89020 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92218 A34 1.92562 0.00003 0.00000 0.00003 0.00003 1.92565 A35 1.92880 -0.00001 0.00000 -0.00001 -0.00001 1.92878 A36 1.89892 0.00000 0.00000 0.00000 0.00000 1.89891 A37 1.89656 -0.00001 0.00000 -0.00001 -0.00001 1.89655 A38 1.89105 0.00000 0.00000 -0.00001 -0.00001 1.89104 A39 1.98457 0.00000 0.00000 0.00000 0.00000 1.98457 A40 2.14455 0.00005 0.00000 0.00006 0.00006 2.14461 A41 2.15383 -0.00005 0.00000 -0.00006 -0.00006 2.15378 A42 1.92625 0.00001 0.00000 0.00001 0.00001 1.92626 A43 2.10979 -0.00002 0.00000 -0.00003 -0.00003 2.10976 A44 2.24692 0.00002 0.00000 0.00002 0.00002 2.24694 A45 1.99259 -0.00002 0.00000 -0.00003 -0.00003 1.99256 A46 2.08198 0.00001 0.00000 0.00001 0.00001 2.08199 A47 2.20855 0.00002 0.00000 0.00002 0.00002 2.20857 A48 2.11347 0.00005 0.00000 0.00005 0.00005 2.11352 A49 2.09082 0.00004 0.00000 0.00005 0.00005 2.09087 A50 2.07890 -0.00009 0.00000 -0.00010 -0.00010 2.07880 A51 2.10668 -0.00001 0.00000 -0.00002 -0.00002 2.10666 A52 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A53 2.07627 0.00001 0.00000 0.00001 0.00001 2.07628 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08827 A55 2.09971 -0.00004 0.00000 -0.00005 -0.00005 2.09966 A56 2.09524 -0.00005 0.00000 -0.00006 -0.00006 2.09518 A57 2.09175 0.00005 0.00000 0.00005 0.00005 2.09181 A58 2.09365 0.00003 0.00000 0.00003 0.00003 2.09368 A59 2.09777 -0.00007 0.00000 -0.00008 -0.00008 2.09769 A60 2.08841 0.00009 0.00000 0.00011 0.00011 2.08851 A61 2.09502 -0.00004 0.00000 -0.00005 -0.00005 2.09497 A62 2.09976 -0.00005 0.00000 -0.00006 -0.00006 2.09971 A63 2.10637 -0.00001 0.00000 -0.00001 -0.00001 2.10636 A64 2.08504 0.00000 0.00000 0.00000 0.00000 2.08504 A65 2.09178 0.00001 0.00000 0.00001 0.00001 2.09179 A66 2.09941 -0.00003 0.00000 -0.00003 -0.00003 2.09937 A67 2.13931 0.00004 0.00000 0.00005 0.00005 2.13936 A68 2.04410 -0.00001 0.00000 -0.00001 -0.00001 2.04408 A69 2.09294 0.00001 0.00000 0.00001 0.00001 2.09295 A70 2.08879 -0.00003 0.00000 -0.00003 -0.00003 2.08877 A71 2.10145 0.00001 0.00000 0.00001 0.00001 2.10147 A72 2.06939 0.00001 0.00000 0.00001 0.00001 2.06940 A73 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A74 2.13789 -0.00001 0.00000 -0.00001 -0.00001 2.13788 A75 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 A76 2.10180 0.00000 0.00000 -0.00001 -0.00001 2.10179 A77 2.11896 0.00000 0.00000 0.00000 0.00000 2.11897 A78 2.08136 0.00000 0.00000 0.00000 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D104 3.13874 -0.00003 0.00000 -0.00004 -0.00004 3.13870 D105 -0.02004 -0.00005 0.00000 -0.00005 -0.00005 -0.02009 D106 3.11144 -0.00004 0.00000 -0.00005 -0.00005 3.11139 D107 -3.13243 -0.00003 0.00000 -0.00004 -0.00004 -3.13247 D108 -0.00096 -0.00003 0.00000 -0.00003 -0.00003 -0.00099 D109 -3.14072 -0.00009 0.00000 -0.00010 -0.00010 -3.14083 D110 0.00084 -0.00002 0.00000 -0.00003 -0.00003 0.00081 D111 0.00379 -0.00002 0.00000 -0.00002 -0.00002 0.00377 D112 -3.13783 0.00005 0.00000 0.00006 0.00006 -3.13777 D113 3.14074 0.00006 0.00000 0.00007 0.00007 3.14081 D114 -0.00105 0.00005 0.00000 0.00005 0.00005 -0.00099 D115 -0.00082 -0.00001 0.00000 -0.00001 -0.00001 -0.00083 D116 3.14058 -0.00002 0.00000 -0.00002 -0.00002 3.14055 D117 -0.00008 0.00002 0.00000 0.00003 0.00003 -0.00005 D118 3.14078 0.00001 0.00000 0.00001 0.00001 3.14080 D119 -3.14147 0.00003 0.00000 0.00004 0.00004 -3.14143 D120 -0.00061 0.00002 0.00000 0.00003 0.00003 -0.00058 D121 3.13263 0.00000 0.00000 0.00000 0.00000 3.13263 D122 0.00099 -0.00001 0.00000 -0.00001 -0.00001 0.00098 D123 -0.00825 0.00001 0.00000 0.00001 0.00001 -0.00823 D124 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13989 Item Value Threshold Converged? Maximum Force 0.043392 0.000002 NO RMS Force 0.002692 0.000001 NO Maximum Displacement 0.033336 0.000006 NO RMS Displacement 0.003132 0.000004 NO Predicted change in Energy=-2.264841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995277 7.918913 6.672052 2 9 0 -2.006706 10.822915 2.840666 3 9 0 2.390747 9.455526 -0.016763 4 8 0 1.073454 8.397902 4.464343 5 7 0 1.125354 11.168277 5.086458 6 7 0 2.154267 10.900882 5.922114 7 7 0 2.720445 12.534704 4.464442 8 7 0 -0.508670 7.368702 6.489891 9 7 0 3.790506 4.278811 11.991988 10 6 0 3.081557 11.745406 5.510744 11 6 0 1.483378 12.137576 4.226061 12 6 0 -0.100143 10.400895 5.143774 13 6 0 -0.063624 9.174807 4.190809 14 6 0 -1.363922 8.324856 4.373032 15 6 0 -1.372307 7.107344 3.437078 16 6 0 -1.496654 7.865644 5.801667 17 6 0 -2.211905 7.228335 8.036475 18 6 0 -0.890963 7.009391 7.765938 19 6 0 2.995582 4.747844 11.274207 20 6 0 0.109234 6.431846 8.683071 21 6 0 -0.122996 6.373746 10.062618 22 6 0 0.816242 5.816476 10.915264 23 6 0 2.015699 5.318656 10.393640 24 6 0 2.264525 5.381548 9.018493 25 6 0 1.314024 5.933568 8.173881 26 6 0 0.058950 9.656122 2.747880 27 6 0 1.179666 9.323958 1.988992 28 6 0 1.299053 9.793257 0.690979 29 6 0 0.337671 10.595014 0.098342 30 6 0 -0.785490 10.933760 0.844667 31 6 0 -0.903430 10.463039 2.141037 32 1 0 4.050942 11.797944 5.985668 33 1 0 0.820369 12.518147 3.462476 34 1 0 0.913050 7.958754 5.318514 35 1 0 -2.219747 8.960948 4.136317 36 1 0 -2.762329 7.008113 8.938898 37 1 0 -1.037142 6.779675 10.481599 38 1 0 0.630281 5.775973 11.982315 39 1 0 3.196470 4.999561 8.617754 40 1 0 1.502035 5.980477 7.107835 41 1 0 1.953055 8.702450 2.419692 42 1 0 0.465717 10.944092 -0.919003 43 1 0 -1.569117 11.558484 0.433050 44 1 0 -0.938248 11.053831 4.898107 45 1 0 -0.208207 10.064999 6.175433 46 1 0 -0.491510 6.487902 3.618288 47 1 0 -2.267505 6.504566 3.606420 48 1 0 -1.365742 7.427367 2.392756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.908158 0.000000 3 F 8.724144 5.419617 0.000000 4 O 4.653813 4.243160 4.788961 0.000000 5 N 5.481977 3.869452 5.529702 2.839842 0.000000 6 N 5.997695 5.178330 6.116799 3.091628 1.352214 7 N 7.671281 5.283259 5.447131 4.452608 2.190512 8 N 2.553258 5.243333 7.422802 2.768612 4.367657 9 N 9.359429 12.656210 13.151722 9.000817 10.112077 10 C 7.274518 5.819857 6.022798 4.041438 2.083225 11 C 6.621054 3.978485 5.100810 3.769613 1.344622 12 C 4.108244 3.019502 5.807702 2.418872 1.447067 13 C 4.040845 2.883524 4.879181 1.404048 2.487927 14 C 2.848087 3.000270 5.886107 2.440179 3.845844 15 C 3.709142 3.816233 5.621704 2.950010 5.044793 16 C 1.733862 4.215819 7.175915 2.945707 4.277129 17 C 1.718203 6.321356 9.539363 4.992154 5.946683 18 C 2.540069 6.328203 8.793386 4.085024 5.342423 19 C 8.193039 11.534903 12.248024 7.961893 9.110869 20 C 3.986672 7.608704 9.488680 4.753184 6.033398 21 C 4.704623 8.689077 10.835599 6.072016 7.021971 22 C 6.078879 9.911236 11.628885 6.953006 7.919110 23 C 6.761763 10.174676 11.208517 6.747306 7.948393 24 C 6.293609 9.274558 9.912067 5.590824 7.088359 25 C 4.976661 7.960914 8.980544 4.459987 6.080292 26 C 5.267383 2.374227 3.622260 2.357664 2.982076 27 C 6.429258 3.622870 2.346717 2.645038 3.605379 28 C 7.597873 4.075462 1.344157 4.029416 4.608806 29 C 7.841156 3.615023 2.350916 4.942737 5.082360 30 C 6.923213 2.342577 3.607731 4.794612 4.658231 31 C 5.601652 1.355069 4.064823 3.683831 3.645385 32 H 8.072621 6.894696 6.653747 4.768664 3.124760 33 H 6.783324 3.354522 4.893960 4.247848 2.133655 34 H 4.136263 4.782062 5.734902 0.973749 3.224896 35 H 2.849076 2.278380 6.224897 3.357052 4.118831 36 H 2.454060 7.232711 10.618281 6.055277 6.874760 37 H 4.432246 8.698949 11.363372 6.578803 7.283115 38 H 6.777592 10.770101 12.673446 7.974385 8.767832 39 H 7.116607 9.713868 9.749856 5.771199 7.403555 40 H 4.916630 7.346373 7.976570 3.607723 5.580422 41 H 6.571338 4.511463 2.587472 2.246563 3.725188 42 H 8.874362 4.501408 2.595305 5.986054 6.045738 43 H 7.362443 2.555223 4.506140 5.764008 5.391350 44 H 4.148007 2.329805 6.147579 3.359919 2.075338 45 H 3.552474 3.863898 6.743093 2.711032 2.044865 46 H 4.200252 4.657558 5.507068 2.610176 5.164850 47 H 3.453712 4.393464 6.598101 3.934813 5.954175 48 H 4.605364 3.484423 4.902084 3.344112 5.239847 6 7 8 9 10 6 N 0.000000 7 N 2.261579 0.000000 8 N 4.459809 6.420063 0.000000 9 N 9.130853 11.223580 7.635667 0.000000 10 C 1.319968 1.359463 5.744911 9.912577 0.000000 11 C 2.203656 1.320935 5.642282 11.286836 2.087674 12 C 2.436835 3.601437 3.342622 9.975725 3.473556 13 C 3.300877 4.372050 2.957340 9.984162 4.271109 14 C 4.627442 5.866280 2.475232 10.049233 5.723360 15 C 5.744828 6.874760 3.183369 10.384687 6.756376 16 C 4.749358 6.432124 1.302580 8.896039 6.008096 17 C 6.084537 8.077441 2.304916 7.770116 7.402972 18 C 5.274165 7.380463 1.379692 6.872534 6.580020 19 C 8.198328 10.348130 6.483700 1.169233 9.065913 20 C 5.637138 7.865121 2.463644 5.397801 6.865296 21 C 6.544055 8.796712 3.728681 4.840115 7.735855 22 C 7.250727 9.506507 4.873267 3.517100 8.336229 23 C 7.153670 9.366078 5.080786 2.604982 8.141367 24 C 6.329515 8.492048 4.246554 3.519420 7.312355 25 C 5.518213 7.701491 2.866644 4.842430 6.632793 26 C 4.001942 4.279763 4.422344 11.326672 4.597247 27 C 4.348101 4.337135 5.189566 11.503475 4.677963 28 C 5.415071 4.875952 6.540161 12.819098 5.497121 29 C 6.108183 5.338805 7.209527 13.902349 6.176278 30 C 5.867173 5.287473 6.682426 13.765568 6.114336 31 C 4.882392 4.777287 5.351942 12.542685 5.373966 32 H 2.099080 2.151086 6.376714 9.627100 1.080750 33 H 3.231818 2.148138 6.119507 12.225422 3.147300 34 H 3.249779 4.993539 1.934314 8.145980 4.367850 35 H 5.107290 6.106136 3.316978 10.943360 6.143784 36 H 6.958990 8.979130 3.347632 7.727230 8.267115 37 H 6.925196 9.134878 4.069395 5.642852 8.144420 38 H 8.081662 10.323161 5.831014 3.496942 9.139154 39 H 6.571016 8.617133 4.885560 3.501117 7.427863 40 H 5.103109 7.171467 2.520309 5.655769 6.187083 41 H 4.140113 4.410902 4.940191 10.703908 4.481930 42 H 7.046556 6.049407 8.283994 14.905499 6.987587 43 H 6.665272 5.967032 7.440709 14.674068 6.888156 44 H 3.261232 3.970779 4.037139 10.889681 4.124613 45 H 2.518760 4.195705 2.731149 9.126992 3.753416 46 H 5.637565 6.899017 3.003698 9.660983 6.632462 47 H 6.651473 7.872637 3.486350 10.581646 7.726922 48 H 6.075536 6.861027 4.186230 11.342202 6.938716 11 12 13 14 15 11 C 0.000000 12 C 2.523054 0.000000 13 C 3.342523 1.553309 0.000000 14 C 4.760836 2.549730 1.564097 0.000000 15 C 5.837865 3.921567 2.560305 1.535713 0.000000 16 C 5.441740 2.968260 2.522370 1.506483 2.486315 17 C 7.230148 4.784600 4.815913 3.916918 4.676967 18 C 6.668322 4.359294 4.260876 3.669597 4.356640 19 C 10.323336 8.895094 8.895576 8.912155 9.277191 20 C 7.369435 5.322012 5.266321 4.932556 5.492877 21 C 8.358683 6.357160 6.505968 6.141508 6.782089 22 C 9.227504 7.427433 7.567751 7.337975 7.898060 23 C 9.209782 7.607039 7.593985 7.530392 7.941772 24 C 8.319947 6.767492 6.566249 6.588550 6.881650 25 C 7.355521 5.580182 5.316805 5.228394 5.570586 26 C 3.220502 2.514023 1.526018 2.537313 3.003291 27 C 3.607377 3.570764 2.532985 3.626527 3.677349 28 C 4.245776 4.706842 3.806334 4.775475 4.678820 29 C 4.553044 5.068112 4.350438 5.130499 5.122014 30 C 4.246265 4.385883 3.848593 4.426096 4.659013 31 C 3.584446 3.108949 2.562494 3.125009 3.627706 32 H 3.131127 4.460049 5.199233 6.632020 7.609774 33 H 1.080498 2.856022 3.534096 4.814970 5.838258 34 H 4.356751 2.649744 1.924681 2.492502 3.080187 35 H 4.879770 2.753387 2.167388 1.092284 2.154748 36 H 8.157711 5.744664 5.875536 4.953431 5.675564 37 H 8.613472 6.517943 6.801356 6.309434 7.060098 38 H 10.067634 8.287887 8.528842 8.268908 8.877161 39 H 8.554117 7.218767 6.903531 7.062041 7.221902 40 H 6.798150 5.095547 4.600443 4.603147 4.796470 41 H 3.909431 3.810638 2.725247 3.867875 3.825895 42 H 5.378821 6.113308 5.433300 6.181716 6.088876 43 H 4.903061 5.068414 4.697784 5.101169 5.373599 44 H 2.736864 1.090457 2.189970 2.811443 4.230576 45 H 3.310150 1.090332 2.179926 2.759062 4.195406 46 H 6.015679 4.218032 2.780346 2.169133 1.091947 47 H 6.795873 4.716174 3.511237 2.172006 1.092427 48 H 5.802117 4.244021 2.825252 2.174162 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.226744 1.366021 0.000000 19 C 7.736249 6.614655 5.703313 0.000000 20 C 3.596823 2.537748 1.474817 4.228576 0.000000 21 C 4.718941 3.033005 2.503709 3.719816 1.400164 22 C 5.974734 4.410266 3.775692 2.453637 2.420997 23 C 6.317435 5.203435 4.267563 1.435756 2.792821 24 C 5.537614 4.940992 3.765086 2.454439 2.420932 25 C 4.154543 3.758653 2.487123 3.720967 1.399669 26 C 3.866696 6.246613 5.752254 10.267095 6.754626 27 C 4.881175 7.243373 6.558798 10.509690 7.370267 28 C 6.136026 8.535922 7.912087 11.846481 8.751473 29 C 6.583475 8.991598 8.553261 12.890068 9.543675 30 C 5.872899 8.215044 7.957122 12.701865 9.083410 31 C 4.527537 6.850665 6.600557 11.457772 7.750755 32 H 6.802401 8.019376 7.107885 8.876166 7.183874 33 H 5.699667 7.622222 7.196863 11.230863 8.050055 34 H 2.459427 4.205493 3.185221 7.079348 3.781244 35 H 2.120365 4.267698 4.329941 9.792823 5.700305 36 H 3.489915 1.079736 2.208585 6.611809 2.939967 37 H 4.826204 2.749545 2.729278 4.584695 2.160988 38 H 6.862287 5.075138 4.649015 2.674531 3.403920 39 H 6.178203 5.878421 4.633802 2.675904 3.403929 40 H 3.775191 4.026521 2.686671 4.594423 2.150581 41 H 4.902907 7.146199 6.287864 9.753369 6.912686 42 H 7.648213 10.058683 9.630714 13.909280 10.615426 43 H 6.516470 8.773566 8.655945 13.592350 9.857085 44 H 3.360473 5.109401 4.958244 9.792606 6.065139 45 H 2.576230 3.940171 3.511780 8.033299 4.425925 46 H 2.770493 4.798789 4.199346 8.590734 5.100594 47 H 2.695525 4.489134 4.410363 9.464730 5.605939 48 H 3.439462 5.710269 5.410286 10.250910 6.537176 21 22 23 24 25 21 C 0.000000 22 C 1.385541 0.000000 23 C 2.407656 1.399505 0.000000 24 C 2.788352 2.425783 1.398892 0.000000 25 C 2.413734 2.788670 2.407861 1.386199 0.000000 26 C 8.019507 9.056629 9.005561 7.902982 6.698814 27 C 8.693913 9.597544 9.347701 8.132245 7.054478 28 C 10.076850 10.981070 10.708748 9.473268 8.419694 29 C 10.831350 11.835086 11.689692 10.510095 9.375323 30 C 10.305496 11.409166 11.426239 10.341232 9.117415 31 C 8.948902 10.076452 10.153396 9.119040 7.863105 32 H 7.966505 8.398937 8.096518 7.318432 6.831537 33 H 9.066723 10.022797 10.064915 9.158927 8.111579 34 H 5.108049 5.993525 5.826050 4.707263 3.523533 35 H 6.797869 8.065920 8.388051 7.533687 6.160722 36 H 2.937899 4.258191 5.272579 5.284061 4.284454 37 H 1.084429 2.133272 3.385580 3.872524 3.401388 38 H 2.147090 1.083891 2.156945 3.407428 3.872533 39 H 3.872321 3.407549 2.156343 1.083987 2.147789 40 H 3.395016 3.872174 3.390926 2.142597 1.083515 41 H 8.255130 9.044110 8.662438 7.393888 6.417613 42 H 11.909268 12.902139 12.728860 11.529589 10.416598 43 H 11.031834 12.187593 12.288195 11.249942 9.993631 44 H 7.017123 8.167882 8.474605 7.707797 6.482324 45 H 5.361233 6.447126 6.728061 6.010998 4.835256 46 H 6.455868 7.443580 7.318376 6.162950 4.931599 47 H 6.804302 7.962548 8.112865 7.147797 5.832246 48 H 7.841002 8.943666 8.938397 7.827170 6.544768 26 27 28 29 30 26 C 0.000000 27 C 1.393645 0.000000 28 C 2.405723 1.385400 0.000000 29 C 2.824758 2.428806 1.385023 0.000000 30 C 2.442879 2.786176 2.381110 1.390411 0.000000 31 C 1.394829 2.379056 2.720699 2.393816 1.384219 32 H 5.568364 5.508017 6.294871 7.063713 7.111103 33 H 3.046571 3.535971 3.916039 3.904976 3.455719 34 H 3.196670 3.608405 4.992843 5.876319 5.634803 35 H 2.757442 4.037176 4.994502 5.051318 4.096833 36 H 7.300703 8.318874 9.606249 10.031515 9.210601 37 H 8.323808 9.138490 10.506937 11.147151 10.497153 38 H 10.032785 10.618688 12.003337 12.827221 12.355338 39 H 8.122992 8.167521 9.455870 10.585944 10.558958 40 H 5.882351 6.122527 7.466896 8.472466 8.306326 41 H 2.145887 1.081622 2.146166 3.402930 3.867697 42 H 3.907731 3.404554 2.147304 1.083162 2.162442 43 H 3.409989 3.869092 3.377714 2.162440 1.083412 44 H 2.751631 3.992614 4.928944 4.987607 4.058094 45 H 3.462178 4.472317 5.694288 6.124536 5.431857 46 H 3.331401 3.672962 4.764517 5.472288 5.248338 47 H 4.010210 4.737936 5.660002 5.985426 5.425993 48 H 2.668934 3.199873 3.949002 4.266140 3.876605 31 32 33 34 35 31 C 0.000000 32 H 6.411627 0.000000 33 H 2.990176 4.161946 0.000000 34 H 4.434794 5.003083 4.923569 0.000000 35 H 2.823139 7.126723 4.727582 3.495197 0.000000 36 H 7.848753 8.836555 8.554963 5.245884 5.212748 37 H 9.118664 8.443045 9.254647 5.643662 6.813158 38 H 11.007798 9.161049 10.866494 7.017887 8.934563 39 H 9.413109 7.340027 9.420821 4.985561 8.069156 40 H 7.109761 6.449736 7.516278 2.731694 5.618255 41 H 3.367020 5.167145 4.114598 3.168259 4.519503 42 H 3.386712 7.826710 4.669132 6.929572 6.058122 43 H 2.135500 7.904048 3.975931 6.556445 4.569978 44 H 2.819873 5.160282 2.701479 3.630915 2.569576 45 H 4.113165 4.602114 3.799479 2.535309 3.069726 46 H 4.260711 7.378001 6.173262 2.650842 3.061228 47 H 4.435939 8.579245 6.761571 3.893823 2.513342 48 H 3.080974 7.832715 5.642644 3.746375 2.474106 36 37 38 39 40 36 H 0.000000 37 H 2.325593 0.000000 38 H 4.721267 2.457614 0.000000 39 H 6.296404 4.956430 4.302141 0.000000 40 H 4.753275 4.297491 4.956040 2.472481 0.000000 41 H 8.222266 8.810941 10.087505 7.326215 5.439783 42 H 11.094612 12.230073 13.898941 11.564782 9.494290 43 H 9.720035 11.139720 13.101921 11.520403 9.224906 44 H 6.001924 7.032324 8.972295 8.221061 6.047875 45 H 4.848177 5.479375 7.267646 6.573843 4.525220 46 H 5.808281 6.891146 8.468896 6.388350 4.050757 47 H 5.379008 6.989819 8.892898 7.565284 5.171461 48 H 6.706579 8.121383 9.933320 8.090650 5.705225 41 42 43 44 45 41 H 0.000000 42 H 4.287659 0.000000 43 H 4.950695 2.519141 0.000000 44 H 4.475619 5.985142 4.537555 0.000000 45 H 4.542376 7.180390 6.087491 1.772657 0.000000 46 H 3.509523 6.431246 6.084224 4.762900 4.406231 47 H 4.904299 6.903575 6.008337 4.912351 4.849455 48 H 3.555416 5.166173 4.576892 4.428406 4.754538 46 47 48 46 H 0.000000 47 H 1.776113 0.000000 48 H 1.774487 1.771360 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319757 0.0729240 0.0654512 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.7640364369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.7216002807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000953 -0.000213 0.000342 Rot= 1.000000 0.000000 -0.000011 -0.000025 Ang= 0.00 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3596 3429. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3654 3547. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99437218 A.U. after 11 cycles NFock= 11 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 0.000068440 0.000193026 0.000085718 2 9 -0.000026303 -0.000025878 -0.000019861 3 9 0.000037668 0.000074649 0.000030345 4 8 0.000022551 0.000038515 -0.000067250 5 7 0.000011871 -0.000056262 -0.000079876 6 7 -0.000034261 0.000058855 0.000070060 7 7 -0.000064431 0.000110675 0.000119356 8 7 0.000032333 0.000025819 0.000008959 9 7 -0.015098175 0.009101562 -0.013712371 10 6 0.000048019 -0.000081088 -0.000086431 11 6 0.000063826 -0.000031764 -0.000059887 12 6 0.000026628 0.000171277 -0.000084381 13 6 0.000040322 -0.000475830 0.000157487 14 6 0.000037688 0.000045192 -0.000018844 15 6 -0.000037362 0.000055664 -0.000014891 16 6 -0.000158372 -0.000294363 -0.000096430 17 6 -0.000011276 -0.000103700 -0.000006673 18 6 0.000025674 0.000047045 -0.000020665 19 6 0.014702351 -0.009110314 0.013436730 20 6 -0.000011760 0.000081094 0.000008577 21 6 -0.000096199 -0.000269692 0.000017177 22 6 -0.000065212 0.000347223 0.000125458 23 6 0.000400235 -0.000105657 0.000304649 24 6 0.000091977 0.000079545 -0.000207649 25 6 0.000173017 0.000243336 0.000051943 26 6 -0.000030740 0.000209739 0.000057644 27 6 -0.000059732 -0.000105993 -0.000069129 28 6 -0.000041829 -0.000090801 -0.000037328 29 6 -0.000002711 0.000015805 0.000008743 30 6 0.000016590 0.000023316 0.000003262 31 6 0.000026834 0.000016260 0.000011589 32 1 0.000002405 -0.000011817 -0.000001040 33 1 -0.000006243 -0.000029615 -0.000007904 34 1 0.000025771 0.000073576 0.000037123 35 1 0.000040841 0.000071667 0.000042826 36 1 -0.000025624 -0.000021879 -0.000018572 37 1 0.000008445 -0.000017314 0.000017241 38 1 -0.000004009 -0.000016769 -0.000008637 39 1 -0.000064844 -0.000119425 -0.000019575 40 1 -0.000054904 -0.000164829 -0.000013398 41 1 0.000014748 0.000038163 0.000029040 42 1 0.000010665 0.000013574 0.000005818 43 1 -0.000007421 -0.000007420 0.000001545 44 1 -0.000041308 -0.000043569 0.000033527 45 1 -0.000007454 0.000039982 0.000014813 46 1 0.000009240 0.000005643 -0.000015806 47 1 -0.000000732 -0.000002578 -0.000014985 48 1 0.000012764 0.000005354 0.000001950 ------------------------------------------------------------------- Cartesian Forces: Max 0.015098175 RMS 0.002608620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022333659 RMS 0.001386273 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00316034 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000158 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 3.27652 -0.00001 0.00000 -0.00002 -0.00002 3.27651 R2 3.24693 -0.00002 0.00000 -0.00004 -0.00004 3.24690 R3 2.56071 0.00000 0.00000 0.00001 0.00001 2.56072 R4 2.54009 0.00000 0.00000 -0.00001 -0.00001 2.54008 R5 2.65327 -0.00003 0.00000 -0.00006 -0.00006 2.65320 R6 1.84012 0.00000 0.00000 -0.00001 -0.00001 1.84011 R7 2.55531 0.00000 0.00000 0.00001 0.00001 2.55532 R8 2.54097 0.00000 0.00000 0.00001 0.00001 2.54098 R9 2.73456 -0.00001 0.00000 -0.00002 -0.00002 2.73454 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49621 0.00000 0.00000 -0.00001 -0.00001 2.49620 R13 2.46152 0.00000 0.00000 0.00000 0.00000 2.46152 R14 2.60724 -0.00001 0.00000 -0.00003 -0.00003 2.60721 R15 2.20953 -0.02233 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93533 0.00005 0.00000 0.00012 0.00012 2.93545 R19 2.06067 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06043 0.00000 0.00000 0.00000 0.00000 2.06043 R21 2.95571 -0.00004 0.00000 -0.00008 -0.00008 2.95563 R22 2.88376 0.00003 0.00000 0.00006 0.00006 2.88382 R23 2.90208 -0.00002 0.00000 -0.00004 -0.00004 2.90203 R24 2.84684 0.00000 0.00000 0.00000 0.00000 2.84684 R25 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R26 2.06348 0.00000 0.00000 0.00001 0.00001 2.06349 R27 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58141 0.00000 0.00000 0.00001 0.00001 2.58141 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78700 -0.00003 0.00000 -0.00007 -0.00007 2.78693 R32 2.71319 -0.00044 0.00000 -0.00097 -0.00097 2.71221 R33 2.64593 0.00006 0.00000 0.00013 0.00013 2.64605 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61829 -0.00008 0.00000 -0.00017 -0.00017 2.61812 R36 2.04927 -0.00001 0.00000 -0.00001 -0.00001 2.04926 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04826 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64352 0.00015 0.00000 0.00035 0.00035 2.64387 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61938 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04755 0.00000 0.00000 -0.00001 -0.00001 2.04754 R43 2.63361 0.00000 0.00000 0.00001 0.00001 2.63362 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63584 R45 2.61803 0.00000 0.00000 -0.00001 -0.00001 2.61802 R46 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R47 2.61731 0.00000 0.00000 0.00000 0.00000 2.61732 R48 2.62750 0.00000 0.00000 -0.00001 -0.00001 2.62749 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61580 0.00000 0.00000 0.00001 0.00001 2.61580 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56301 0.00001 0.00000 0.00002 0.00002 1.56303 A2 1.86192 -0.00002 0.00000 -0.00005 -0.00005 1.86188 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.11187 -0.00002 0.00000 -0.00005 -0.00005 2.11182 A5 2.25637 0.00003 0.00000 0.00006 0.00006 2.25643 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78555 0.00000 0.00000 0.00001 0.00001 1.78555 A8 1.95827 -0.00002 0.00000 -0.00004 -0.00004 1.95823 A9 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A10 2.12265 -0.00001 0.00000 -0.00002 -0.00002 2.12264 A11 2.15106 0.00001 0.00000 0.00002 0.00002 2.15108 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14447 -0.00002 0.00000 -0.00005 -0.00005 2.14442 A14 2.20968 0.00002 0.00000 0.00005 0.00005 2.20973 A15 1.95452 0.00001 0.00000 0.00002 0.00002 1.95454 A16 1.90122 0.00004 0.00000 0.00008 0.00008 1.90130 A17 1.85957 -0.00002 0.00000 -0.00005 -0.00005 1.85952 A18 1.93102 -0.00004 0.00000 -0.00009 -0.00009 1.93093 A19 1.91734 0.00004 0.00000 0.00010 0.00010 1.91744 A20 1.89806 -0.00002 0.00000 -0.00005 -0.00005 1.89801 A21 1.91377 0.00001 0.00000 0.00002 0.00002 1.91379 A22 1.92824 0.00010 0.00000 0.00023 0.00023 1.92847 A23 1.86888 0.00001 0.00000 0.00003 0.00003 1.86891 A24 1.91550 -0.00001 0.00000 -0.00003 -0.00003 1.91547 A25 1.91031 -0.00014 0.00000 -0.00030 -0.00030 1.91001 A26 1.92659 0.00002 0.00000 0.00004 0.00004 1.92663 A27 1.94373 0.00001 0.00000 0.00003 0.00003 1.94376 A28 1.92770 -0.00002 0.00000 -0.00004 -0.00004 1.92766 A29 1.88564 -0.00006 0.00000 -0.00013 -0.00013 1.88550 A30 1.91327 0.00007 0.00000 0.00016 0.00016 1.91343 A31 1.90216 0.00001 0.00000 0.00003 0.00003 1.90219 A32 1.89020 -0.00002 0.00000 -0.00005 -0.00005 1.89015 A33 1.92218 0.00000 0.00000 0.00001 0.00001 1.92219 A34 1.92565 0.00003 0.00000 0.00006 0.00006 1.92570 A35 1.92878 -0.00002 0.00000 -0.00003 -0.00003 1.92875 A36 1.89891 0.00000 0.00000 -0.00001 -0.00001 1.89891 A37 1.89655 -0.00001 0.00000 -0.00002 -0.00002 1.89653 A38 1.89104 0.00000 0.00000 -0.00001 -0.00001 1.89103 A39 1.98457 0.00000 0.00000 0.00001 0.00001 1.98458 A40 2.14461 0.00002 0.00000 0.00005 0.00005 2.14467 A41 2.15378 -0.00003 0.00000 -0.00006 -0.00006 2.15372 A42 1.92626 -0.00002 0.00000 -0.00003 -0.00003 1.92623 A43 2.10976 -0.00001 0.00000 -0.00003 -0.00003 2.10973 A44 2.24694 0.00003 0.00000 0.00007 0.00007 2.24700 A45 1.99256 0.00002 0.00000 0.00005 0.00005 1.99261 A46 2.08199 0.00000 0.00000 -0.00001 -0.00001 2.08198 A47 2.20857 -0.00002 0.00000 -0.00003 -0.00003 2.20854 A48 2.11352 -0.00002 0.00000 -0.00005 -0.00005 2.11347 A49 2.09087 -0.00002 0.00000 -0.00005 -0.00005 2.09081 A50 2.07880 0.00005 0.00000 0.00011 0.00011 2.07890 A51 2.10666 0.00000 0.00000 0.00001 0.00001 2.10667 A52 2.10013 0.00002 0.00000 0.00005 0.00005 2.10017 A53 2.07628 -0.00003 0.00000 -0.00006 -0.00006 2.07622 A54 2.08827 -0.00005 0.00000 -0.00010 -0.00010 2.08817 A55 2.09966 0.00003 0.00000 0.00006 0.00006 2.09972 A56 2.09518 0.00002 0.00000 0.00005 0.00005 2.09523 A57 2.09181 -0.00002 0.00000 -0.00005 -0.00005 2.09176 A58 2.09368 -0.00002 0.00000 -0.00004 -0.00004 2.09364 A59 2.09769 0.00004 0.00000 0.00008 0.00008 2.09777 A60 2.08851 -0.00005 0.00000 -0.00011 -0.00011 2.08840 A61 2.09497 0.00003 0.00000 0.00007 0.00007 2.09504 A62 2.09971 0.00002 0.00000 0.00004 0.00004 2.09975 A63 2.10636 0.00001 0.00000 0.00002 0.00002 2.10638 A64 2.08504 0.00002 0.00000 0.00004 0.00004 2.08508 A65 2.09179 -0.00003 0.00000 -0.00006 -0.00006 2.09173 A66 2.09937 -0.00002 0.00000 -0.00005 -0.00005 2.09932 A67 2.13936 0.00003 0.00000 0.00007 0.00007 2.13943 A68 2.04408 -0.00001 0.00000 -0.00002 -0.00002 2.04407 A69 2.09295 0.00001 0.00000 0.00002 0.00002 2.09297 A70 2.08877 -0.00002 0.00000 -0.00005 -0.00005 2.08872 A71 2.10147 0.00001 0.00000 0.00002 0.00002 2.10149 A72 2.06940 0.00000 0.00000 0.00001 0.00001 2.06941 A73 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A74 2.13788 -0.00001 0.00000 -0.00001 -0.00001 2.13787 A75 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 A76 2.10179 0.00000 0.00000 -0.00001 -0.00001 2.10178 A77 2.11897 0.00000 0.00000 0.00001 0.00001 2.11897 A78 2.08137 0.00000 0.00000 0.00001 0.00001 2.08138 A79 2.11861 0.00000 0.00000 0.00001 0.00001 2.11862 A80 2.08320 -0.00001 0.00000 -0.00002 -0.00002 2.08319 A81 2.08377 0.00001 0.00000 0.00003 0.00003 2.08380 A82 2.05172 -0.00001 0.00000 -0.00003 -0.00003 2.05169 A83 2.14766 0.00000 0.00000 0.00000 0.00000 2.14766 A84 3.14023 0.00006 0.00000 0.00012 0.00012 3.14036 A85 3.14688 -0.00030 0.00000 -0.00066 -0.00066 3.14622 D1 0.00162 -0.00004 0.00000 -0.00010 -0.00010 0.00153 D2 3.12106 0.00009 0.00000 0.00021 0.00021 3.12127 D3 0.00637 0.00006 0.00000 0.00014 0.00014 0.00652 D4 -3.11441 0.00001 0.00000 0.00001 0.00001 -3.11440 D5 1.25219 0.00002 0.00000 0.00004 0.00004 1.25223 D6 -0.86123 -0.00004 0.00000 -0.00009 -0.00009 -0.86132 D7 -2.95995 -0.00013 0.00000 -0.00029 -0.00029 -2.96024 D8 0.00584 -0.00001 0.00000 -0.00003 -0.00003 0.00581 D9 3.08357 0.00001 0.00000 0.00003 0.00003 3.08360 D10 -0.00638 -0.00004 0.00000 -0.00009 -0.00009 -0.00647 D11 -3.14119 0.00000 0.00000 0.00001 0.00001 -3.14118 D12 -3.07726 -0.00006 0.00000 -0.00014 -0.00014 -3.07740 D13 0.07113 -0.00002 0.00000 -0.00004 -0.00004 0.07108 D14 -1.58632 -0.00005 0.00000 -0.00011 -0.00011 -1.58642 D15 2.55521 -0.00002 0.00000 -0.00005 -0.00005 2.55516 D16 0.51045 0.00000 0.00000 -0.00001 -0.00001 0.51045 D17 1.47753 -0.00002 0.00000 -0.00005 -0.00005 1.47749 D18 -0.66412 0.00000 0.00000 0.00001 0.00001 -0.66412 D19 -2.70888 0.00002 0.00000 0.00005 0.00005 -2.70883 D20 -0.00363 0.00006 0.00000 0.00013 0.00013 -0.00350 D21 3.13168 0.00000 0.00000 -0.00001 -0.00001 3.13167 D22 -0.00001 -0.00008 0.00000 -0.00018 -0.00018 -0.00020 D23 -3.13521 -0.00002 0.00000 -0.00004 -0.00004 -3.13525 D24 0.00383 0.00007 0.00000 0.00015 0.00015 0.00398 D25 3.13831 0.00002 0.00000 0.00005 0.00005 3.13837 D26 -0.00917 0.00001 0.00000 0.00003 0.00003 -0.00914 D27 -3.12847 -0.00013 0.00000 -0.00029 -0.00029 -3.12875 D28 0.01443 0.00004 0.00000 0.00009 0.00009 0.01452 D29 -3.13849 0.00006 0.00000 0.00014 0.00014 -3.13834 D30 0.94629 -0.00006 0.00000 -0.00013 -0.00013 0.94616 D31 3.06738 0.00007 0.00000 0.00016 0.00016 3.06754 D32 -1.09895 0.00000 0.00000 0.00000 0.00000 -1.09896 D33 3.07093 -0.00004 0.00000 -0.00008 -0.00008 3.07085 D34 -1.09116 0.00009 0.00000 0.00020 0.00020 -1.09096 D35 1.02569 0.00002 0.00000 0.00004 0.00004 1.02573 D36 -1.11644 -0.00006 0.00000 -0.00014 -0.00014 -1.11658 D37 1.00466 0.00006 0.00000 0.00014 0.00014 1.00480 D38 3.12151 -0.00001 0.00000 -0.00002 -0.00002 3.12149 D39 -1.03816 -0.00006 0.00000 -0.00013 -0.00013 -1.03830 D40 1.09211 0.00003 0.00000 0.00006 0.00006 1.09217 D41 -3.12659 -0.00005 0.00000 -0.00010 -0.00010 -3.12669 D42 3.13263 -0.00013 0.00000 -0.00029 -0.00029 3.13233 D43 -1.02028 -0.00004 0.00000 -0.00010 -0.00010 -1.02038 D44 1.04420 -0.00012 0.00000 -0.00026 -0.00026 1.04394 D45 1.02559 0.00004 0.00000 0.00008 0.00008 1.02567 D46 -3.12732 0.00012 0.00000 0.00027 0.00027 -3.12704 D47 -1.06283 0.00005 0.00000 0.00011 0.00011 -1.06273 D48 -0.02640 0.00003 0.00000 0.00008 0.00008 -0.02633 D49 -3.13788 0.00005 0.00000 0.00011 0.00011 -3.13778 D50 2.04688 -0.00002 0.00000 -0.00004 -0.00004 2.04684 D51 -1.06460 -0.00001 0.00000 -0.00001 -0.00001 -1.06461 D52 -2.12617 -0.00011 0.00000 -0.00025 -0.00025 -2.12642 D53 1.04553 -0.00010 0.00000 -0.00022 -0.00022 1.04531 D54 1.00547 0.00002 0.00000 0.00004 0.00004 1.00551 D55 3.10202 0.00004 0.00000 0.00008 0.00008 3.10210 D56 -1.09016 0.00004 0.00000 0.00008 0.00008 -1.09008 D57 -1.13314 -0.00001 0.00000 -0.00003 -0.00003 -1.13317 D58 0.96342 0.00000 0.00000 0.00000 0.00000 0.96342 D59 3.05442 0.00000 0.00000 0.00001 0.00001 3.05443 D60 3.08407 -0.00004 0.00000 -0.00008 -0.00008 3.08398 D61 -1.10256 -0.00002 0.00000 -0.00005 -0.00005 -1.10261 D62 0.98844 -0.00002 0.00000 -0.00004 -0.00004 0.98839 D63 2.38215 -0.00016 0.00000 -0.00036 -0.00036 2.38179 D64 -0.78375 -0.00001 0.00000 -0.00002 -0.00002 -0.78377 D65 -1.75293 -0.00011 0.00000 -0.00025 -0.00025 -1.75318 D66 1.36436 0.00004 0.00000 0.00009 0.00009 1.36445 D67 0.32046 -0.00007 0.00000 -0.00015 -0.00015 0.32031 D68 -2.84544 0.00009 0.00000 0.00019 0.00019 -2.84525 D69 -0.01292 -0.00007 0.00000 -0.00016 -0.00016 -0.01308 D70 3.14096 -0.00010 0.00000 -0.00022 -0.00022 3.14074 D71 3.10577 -0.00001 0.00000 -0.00002 -0.00002 3.10575 D72 -0.02353 -0.00004 0.00000 -0.00008 -0.00008 -0.02361 D73 2.85022 -0.00008 0.00000 -0.00018 -0.00018 2.85004 D74 -0.28943 -0.00010 0.00000 -0.00022 -0.00022 -0.28964 D75 -0.30423 -0.00005 0.00000 -0.00012 -0.00012 -0.30435 D76 2.83931 -0.00007 0.00000 -0.00015 -0.00015 2.83916 D77 3.12952 0.00005 0.00000 0.00011 0.00011 3.12964 D78 -0.02869 -0.00001 0.00000 -0.00002 -0.00002 -0.02871 D79 -0.01400 0.00007 0.00000 0.00015 0.00015 -0.01385 D80 3.11098 0.00001 0.00000 0.00001 0.00001 3.11099 D81 -3.13670 0.00005 0.00000 0.00011 0.00011 -3.13659 D82 0.00382 -0.00010 0.00000 -0.00023 -0.00023 0.00359 D83 0.00679 0.00004 0.00000 0.00008 0.00008 0.00687 D84 -3.13587 -0.00012 0.00000 -0.00026 -0.00026 -3.13613 D85 0.01140 -0.00012 0.00000 -0.00028 -0.00028 0.01112 D86 3.14027 -0.00002 0.00000 -0.00004 -0.00004 3.14023 D87 -3.11380 -0.00006 0.00000 -0.00015 -0.00015 -3.11395 D88 0.01507 0.00004 0.00000 0.00010 0.00010 0.01516 D89 3.13483 0.00013 0.00000 0.00029 0.00029 3.13512 D90 -0.00153 0.00008 0.00000 0.00018 0.00018 -0.00135 D91 0.00592 0.00002 0.00000 0.00005 0.00005 0.00598 D92 -3.13043 -0.00003 0.00000 -0.00006 -0.00006 -3.13049 D93 3.14127 -0.00003 0.00000 -0.00007 -0.00007 3.14120 D94 0.00007 0.00003 0.00000 0.00007 0.00007 0.00014 D95 -0.00556 0.00002 0.00000 0.00004 0.00004 -0.00552 D96 3.13642 0.00008 0.00000 0.00018 0.00018 3.13660 D97 0.00287 -0.00008 0.00000 -0.00017 -0.00017 0.00269 D98 -3.13765 0.00007 0.00000 0.00017 0.00017 -3.13748 D99 -3.13912 -0.00014 0.00000 -0.00031 -0.00031 -3.13943 D100 0.00355 0.00001 0.00000 0.00003 0.00003 0.00358 D101 -3.11299 0.00005 0.00000 0.00012 0.00012 -3.11287 D102 0.02562 -0.00002 0.00000 -0.00004 -0.00004 0.02557 D103 0.00009 0.00004 0.00000 0.00009 0.00009 0.00018 D104 3.13870 -0.00003 0.00000 -0.00007 -0.00007 3.13863 D105 -0.02009 -0.00005 0.00000 -0.00011 -0.00011 -0.02020 D106 3.11139 -0.00004 0.00000 -0.00009 -0.00009 3.11130 D107 -3.13247 -0.00003 0.00000 -0.00007 -0.00007 -3.13254 D108 -0.00099 -0.00003 0.00000 -0.00006 -0.00006 -0.00104 D109 -3.14083 -0.00009 0.00000 -0.00019 -0.00019 -3.14102 D110 0.00081 -0.00002 0.00000 -0.00005 -0.00005 0.00076 D111 0.00377 -0.00001 0.00000 -0.00003 -0.00003 0.00374 D112 -3.13777 0.00005 0.00000 0.00011 0.00011 -3.13767 D113 3.14081 0.00005 0.00000 0.00012 0.00012 3.14093 D114 -0.00099 0.00004 0.00000 0.00010 0.00010 -0.00089 D115 -0.00083 -0.00001 0.00000 -0.00002 -0.00002 -0.00085 D116 3.14055 -0.00002 0.00000 -0.00004 -0.00004 3.14051 D117 -0.00005 0.00002 0.00000 0.00005 0.00005 0.00000 D118 3.14080 0.00001 0.00000 0.00003 0.00003 3.14083 D119 -3.14143 0.00003 0.00000 0.00007 0.00007 -3.14136 D120 -0.00058 0.00002 0.00000 0.00005 0.00005 -0.00053 D121 3.13263 0.00000 0.00000 0.00000 0.00000 3.13264 D122 0.00098 -0.00001 0.00000 -0.00001 -0.00001 0.00096 D123 -0.00823 0.00001 0.00000 0.00003 0.00003 -0.00821 D124 -3.13989 0.00000 0.00000 0.00001 0.00001 -3.13988 Item Value Threshold Converged? Maximum Force 0.022334 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032140 0.000006 NO RMS Displacement 0.003160 0.000004 NO Predicted change in Energy=-6.762837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994655 7.918652 6.672746 2 9 0 -2.006807 10.822184 2.841306 3 9 0 2.391076 9.456442 -0.016266 4 8 0 1.073910 8.397376 4.464506 5 7 0 1.125470 11.167760 5.086674 6 7 0 2.154394 10.900561 5.922384 7 7 0 2.720370 12.534419 4.464677 8 7 0 -0.508189 7.367961 6.490129 9 7 0 3.773498 4.290235 11.975541 10 6 0 3.081600 11.745150 5.510960 11 6 0 1.483402 12.137045 4.226214 12 6 0 -0.099918 10.400231 5.144107 13 6 0 -0.063330 9.174050 4.191163 14 6 0 -1.363601 8.324135 4.373393 15 6 0 -1.372192 7.106801 3.437249 16 6 0 -1.496251 7.864924 5.802033 17 6 0 -2.211162 7.228091 8.037083 18 6 0 -0.890293 7.008985 7.766312 19 6 0 2.996199 4.748148 11.274074 20 6 0 0.110012 6.431645 8.683398 21 6 0 -0.121974 6.374117 10.063079 22 6 0 0.817331 5.817196 10.915735 23 6 0 2.016643 5.318775 10.393866 24 6 0 2.265188 5.381000 9.018451 25 6 0 1.314625 5.932956 8.174006 26 6 0 0.059077 9.655757 2.748318 27 6 0 1.179842 9.323947 1.989338 28 6 0 1.299227 9.793657 0.691477 29 6 0 0.337751 10.595457 0.099049 30 6 0 -0.785499 10.933784 0.845424 31 6 0 -0.903413 10.462682 2.141661 32 1 0 4.050958 11.797836 5.985922 33 1 0 0.820330 12.517447 3.462600 34 1 0 0.913691 7.958229 5.318705 35 1 0 -2.219340 8.960406 4.136846 36 1 0 -2.761476 7.008122 8.939637 37 1 0 -1.035946 6.780354 10.482121 38 1 0 0.631628 5.777148 11.982840 39 1 0 3.196829 4.998444 8.617570 40 1 0 1.502270 5.979228 7.107872 41 1 0 1.953333 8.702500 2.419945 42 1 0 0.465812 10.944896 -0.918170 43 1 0 -1.569218 11.558498 0.433966 44 1 0 -0.938170 11.052971 4.898427 45 1 0 -0.207876 10.064477 6.175826 46 1 0 -0.491427 6.487245 3.618252 47 1 0 -2.267421 6.504051 3.606519 48 1 0 -1.365672 7.427034 2.392992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907777 0.000000 3 F 8.724321 5.419625 0.000000 4 O 4.653894 4.243264 4.788931 0.000000 5 N 5.481584 3.869401 5.529047 2.839856 0.000000 6 N 5.997294 5.178299 6.116294 3.091729 1.352216 7 N 7.670879 5.283302 5.446212 4.452634 2.190511 8 N 2.553258 5.243227 7.422982 2.768733 4.367723 9 N 9.332360 12.629827 13.130278 8.976192 10.088056 10 C 7.274113 5.819862 6.022062 4.041469 2.083228 11 C 6.620676 3.978491 5.099817 3.769561 1.344626 12 C 4.107855 3.019464 5.807343 2.418917 1.447058 13 C 4.040662 2.883671 4.879171 1.404014 2.487985 14 C 2.848119 3.000209 5.886324 2.440313 3.845835 15 C 3.709437 3.816013 5.622255 2.950297 5.044830 16 C 1.733852 4.215681 7.176130 2.945881 4.277135 17 C 1.718183 6.321027 9.539527 4.992218 5.946346 18 C 2.540024 6.327936 8.793517 4.085052 5.342206 19 C 8.192354 11.534105 12.247693 7.961299 9.110157 20 C 3.986586 7.608403 9.488772 4.753131 6.033106 21 C 4.704493 8.688608 10.835559 6.071881 7.021377 22 C 6.078677 9.910705 11.628819 6.952807 7.918424 23 C 6.761598 10.174322 11.208538 6.747136 7.948025 24 C 6.293486 9.274349 9.912173 5.590714 7.088330 25 C 4.976612 7.960789 8.980771 4.460012 6.080343 26 C 5.267253 2.374253 3.622273 2.357692 2.981822 27 C 6.429276 3.622885 2.346718 2.645035 3.605010 28 C 7.597937 4.075475 1.344153 4.029406 4.608266 29 C 7.841154 3.615014 2.350914 4.942742 5.081775 30 C 6.923083 2.342560 3.607725 4.794635 4.657763 31 C 5.601439 1.355073 4.064827 3.683871 3.645080 32 H 8.072203 6.894709 6.653089 4.768716 3.124759 33 H 6.782925 3.354493 4.892801 4.247717 2.133631 34 H 4.136443 4.782160 5.734912 0.973744 3.224869 35 H 2.849062 2.278116 6.224976 3.357061 4.118536 36 H 2.454024 7.232306 10.618440 6.055330 6.874319 37 H 4.432111 8.698335 11.363189 6.578598 7.282301 38 H 6.777394 10.769465 12.673255 7.974118 8.766965 39 H 7.116491 9.713857 9.750185 5.771262 7.403932 40 H 4.916609 7.346525 7.977113 3.608091 5.581047 41 H 6.571402 4.511465 2.587503 2.246489 3.724824 42 H 8.874400 4.501395 2.595298 5.986054 6.045078 43 H 7.362250 2.555176 4.506138 5.764033 5.390892 44 H 4.147445 2.329591 6.147112 3.359901 2.075386 45 H 3.552131 3.863845 6.742867 2.711240 2.044822 46 H 4.200596 4.657437 5.507692 2.610561 5.165060 47 H 3.454231 4.393148 6.598695 3.935138 5.954222 48 H 4.605601 3.484118 4.902670 3.344293 5.239728 6 7 8 9 10 6 N 0.000000 7 N 2.261577 0.000000 8 N 4.459926 6.420151 0.000000 9 N 9.108162 11.202175 7.608875 0.000000 10 C 1.319967 1.359463 5.745010 9.891678 0.000000 11 C 2.203659 1.320931 5.642332 11.263615 2.087675 12 C 2.436795 3.601445 3.342622 9.950070 3.473535 13 C 3.300949 4.372170 2.957212 9.958386 4.271183 14 C 4.627486 5.866313 2.475191 10.022714 5.723391 15 C 5.745025 6.874860 3.183517 10.359227 6.756539 16 C 4.749398 6.432153 1.302580 8.869095 6.008127 17 C 6.084166 8.077080 2.304941 7.743294 7.402598 18 C 5.273950 7.380250 1.379678 6.845447 6.579803 19 C 8.197647 10.347463 6.483077 1.142774 9.065254 20 C 5.636835 7.864822 2.463593 5.370751 6.864987 21 C 6.543386 8.796041 3.728654 4.814018 7.735158 22 C 7.249958 9.505724 4.873178 3.491951 8.335416 23 C 7.153283 9.365683 5.080659 2.578009 8.140958 24 C 6.329570 8.492081 4.246415 3.494159 7.312416 25 C 5.518344 7.701595 2.866588 4.816249 6.632920 26 C 4.001823 4.279610 4.422325 11.301654 4.597107 27 C 4.347909 4.336780 5.189649 11.479963 4.677684 28 C 5.414696 4.875291 6.540269 12.796084 5.496598 29 C 6.107742 5.338085 7.209594 13.878445 6.175701 30 C 5.866822 5.286978 6.682417 13.740477 6.113918 31 C 4.882191 4.777060 5.351885 12.517100 5.373753 32 H 2.099070 2.151094 6.376820 9.608152 1.080750 33 H 3.231808 2.148161 6.119485 12.201572 3.147309 34 H 3.249783 4.993492 1.934526 8.120723 4.367787 35 H 5.107043 6.105880 3.316905 10.916489 6.143529 36 H 6.958497 8.978634 3.347668 7.701266 8.266608 37 H 6.924275 9.133937 4.069375 5.617984 8.143453 38 H 8.080675 10.322128 5.830929 3.475962 9.138088 39 H 6.571582 8.617683 4.885465 3.479953 7.428483 40 H 5.103936 7.172222 2.520343 5.630752 6.187914 41 H 4.139925 4.410542 4.940292 10.681315 4.481638 42 H 7.046024 6.048525 8.284083 14.881972 6.986878 43 H 6.664901 5.966541 7.440665 14.648557 6.887729 44 H 3.261237 3.970861 4.037041 10.863699 4.124664 45 H 2.518648 4.195625 2.731332 9.101093 3.753313 46 H 5.637974 6.899303 3.003934 9.636427 6.632830 47 H 6.651690 7.872727 3.486609 10.556240 7.727098 48 H 6.075596 6.860976 4.186323 11.317059 6.938738 11 12 13 14 15 11 C 0.000000 12 C 2.523084 0.000000 13 C 3.342596 1.553371 0.000000 14 C 4.760815 2.549719 1.564054 0.000000 15 C 5.837827 3.921571 2.560278 1.535689 0.000000 16 C 5.441742 2.968231 2.522296 1.506481 2.486432 17 C 7.229825 4.784259 4.815708 3.916926 4.677292 18 C 6.668112 4.359036 4.260642 3.669543 4.356901 19 C 10.322630 8.894295 8.894772 8.911507 9.276956 20 C 7.369144 5.321685 5.266024 4.932464 5.493163 21 C 8.358083 6.356600 6.505572 6.141396 6.782440 22 C 9.226799 7.426792 7.567292 7.337810 7.898407 23 C 9.209401 7.606641 7.593613 7.530228 7.942024 24 C 8.319908 6.767344 6.565968 6.588378 6.881768 25 C 7.355560 5.580123 5.316624 5.228317 5.570795 26 C 3.220197 2.513827 1.526049 2.537340 3.003387 27 C 3.606838 3.570538 2.532979 3.626630 3.677643 28 C 4.244968 4.706533 3.806347 4.775631 4.679203 29 C 4.552197 5.067769 4.350478 5.130644 5.122324 30 C 4.245644 4.385588 3.848657 4.426176 4.659138 31 C 3.584095 3.108728 2.562571 3.125025 3.627704 32 H 3.131130 4.460014 5.199306 6.632065 7.609999 33 H 1.080498 2.856033 3.534114 4.814868 5.838054 34 H 4.356674 2.649766 1.924615 2.492701 3.080595 35 H 4.879479 2.753110 2.167249 1.092284 2.154750 36 H 8.157279 5.744244 5.875308 4.953437 5.675925 37 H 8.612643 6.517212 6.800877 6.309294 7.060443 38 H 10.066730 8.287118 8.528314 8.268722 8.877522 39 H 8.554499 7.218919 6.903435 7.061925 7.221970 40 H 6.798751 5.095944 4.600564 4.603171 4.796606 41 H 3.908906 3.810406 2.725162 3.867967 3.826262 42 H 5.377861 6.112930 5.433338 6.181890 6.089245 43 H 4.902484 5.068121 4.697853 5.101222 5.373652 44 H 2.736987 1.090456 2.189956 2.811262 4.230327 45 H 3.310128 1.090335 2.180056 2.759213 4.195626 46 H 6.015796 4.218171 2.780362 2.169122 1.091951 47 H 6.795831 4.716191 3.511228 2.172025 1.092427 48 H 5.801907 4.243898 2.825169 2.174116 1.092275 16 17 18 19 20 16 C 0.000000 17 C 2.431482 0.000000 18 C 2.226703 1.366024 0.000000 19 C 7.735608 6.613988 5.702684 0.000000 20 C 3.596753 2.537695 1.474780 4.227983 0.000000 21 C 4.718862 3.032926 2.503699 3.719313 1.400231 22 C 5.974596 4.410106 3.775606 2.453312 2.420987 23 C 6.317295 5.203292 4.267449 1.435240 2.792744 24 C 5.537476 4.940905 3.765003 2.454122 2.420930 25 C 4.154489 3.758630 2.487110 3.720469 1.399737 26 C 3.866692 6.246487 5.752128 10.266442 6.754456 27 C 4.881277 7.243394 6.558806 10.509207 7.370237 28 C 6.136163 8.535977 7.912123 11.846023 8.751467 29 C 6.583571 8.991580 8.553233 12.889514 9.543597 30 C 5.872908 8.214904 7.956992 12.701185 9.083228 31 C 4.527486 6.850460 6.600371 11.457044 7.750524 32 H 6.802436 8.018977 7.107660 8.875538 7.183554 33 H 5.699602 7.621885 7.196618 11.230118 8.049737 34 H 2.459701 4.205638 3.185310 7.078693 3.781206 35 H 2.120327 4.267650 4.329830 9.792088 5.700144 36 H 3.489909 1.079738 2.208624 6.611195 2.939970 37 H 4.826116 2.749511 2.729305 4.584239 2.161070 38 H 6.862146 5.075006 4.648954 2.674395 3.403934 39 H 6.178103 5.878322 4.633733 2.675802 3.403945 40 H 3.775207 4.026496 2.686689 4.593977 2.150662 41 H 4.903028 7.146268 6.287912 9.752952 6.912703 42 H 7.648336 10.058697 9.630713 13.908752 10.615373 43 H 6.516438 8.773364 8.655767 13.591610 9.856854 44 H 3.360298 5.108951 4.957911 9.791779 6.064763 45 H 2.576367 3.939863 3.511605 8.032533 4.425657 46 H 2.770662 4.799210 4.199728 8.590670 5.101032 47 H 2.695730 4.489688 4.410818 9.464686 5.606436 48 H 3.439529 5.710534 5.410483 10.250658 6.537404 21 22 23 24 25 21 C 0.000000 22 C 1.385452 0.000000 23 C 2.407664 1.399685 0.000000 24 C 2.788561 2.426158 1.399076 0.000000 25 C 2.413926 2.788867 2.407867 1.386114 0.000000 26 C 8.019207 9.056280 9.005325 7.902850 6.698787 27 C 8.693764 9.597358 9.347606 8.132235 7.054581 28 C 10.076706 10.980889 10.708670 9.473285 8.419828 29 C 10.831111 11.834799 11.689538 10.510057 9.375400 30 C 10.305144 11.408756 11.425982 10.341106 9.117397 31 C 8.948513 10.076005 10.153098 9.118869 7.863034 32 H 7.965758 8.398063 8.096088 7.318538 6.831695 33 H 9.066132 10.022105 10.064516 9.158819 8.111547 34 H 5.107945 5.993334 5.825846 4.707099 3.523525 35 H 6.797652 8.065635 8.387808 7.533472 6.160602 36 H 2.937866 4.258066 5.272484 5.284041 4.284480 37 H 1.084421 2.133150 3.385602 3.872726 3.401568 38 H 2.147037 1.083883 2.157130 3.407793 3.872722 39 H 3.872522 3.407922 2.156543 1.083979 2.147733 40 H 3.395196 3.872365 3.390948 2.142483 1.083510 41 H 8.255045 9.043999 8.662391 7.393909 6.417752 42 H 11.909045 12.901867 12.728726 11.529576 10.416703 43 H 11.031416 12.187110 12.287886 11.249780 9.993573 44 H 7.016515 8.167198 8.474182 7.707617 6.482211 45 H 5.360678 6.446486 6.727706 6.010950 4.835308 46 H 6.456400 7.444130 7.318790 6.163186 4.931932 47 H 6.804924 7.963171 8.113332 7.148062 5.832592 48 H 7.841279 8.943949 8.938613 7.827267 6.544951 26 27 28 29 30 26 C 0.000000 27 C 1.393651 0.000000 28 C 2.405740 1.385397 0.000000 29 C 2.824769 2.428795 1.385024 0.000000 30 C 2.442881 2.786159 2.381108 1.390407 0.000000 31 C 1.394829 2.379048 2.720708 2.393821 1.384222 32 H 5.568276 5.507823 6.294434 7.063207 7.110740 33 H 3.046141 3.535278 3.915035 3.903896 3.454893 34 H 3.196694 3.608422 4.992862 5.876350 5.634840 35 H 2.757301 4.037127 4.994516 5.051327 4.096777 36 H 7.300543 8.318876 9.606283 10.031459 9.210407 37 H 8.323385 9.138214 10.506653 11.146759 10.496649 38 H 10.032339 10.618399 12.003038 12.826806 12.354804 39 H 8.123064 8.167722 9.456105 10.586127 10.559047 40 H 5.882634 6.122949 7.467344 8.472855 8.306611 41 H 2.145865 1.081623 2.146178 3.402933 3.867681 42 H 3.907741 3.404543 2.147300 1.083163 2.162444 43 H 3.409985 3.869074 3.377715 2.162441 1.083412 44 H 2.751304 3.992279 4.928513 4.987115 4.057628 45 H 3.462099 4.472229 5.694102 6.124285 5.431623 46 H 3.331562 3.673334 4.764957 5.472634 5.248501 47 H 4.010281 4.738218 5.660385 5.985722 5.426074 48 H 2.668965 3.200134 3.949399 4.266465 3.876708 31 32 33 34 35 31 C 0.000000 32 H 6.411456 0.000000 33 H 2.989688 4.161964 0.000000 34 H 4.434835 5.003020 4.923444 0.000000 35 H 2.822988 7.126480 4.727234 3.495287 0.000000 36 H 7.848495 8.836009 8.554527 5.246018 5.212689 37 H 9.118135 8.442010 9.253846 5.643522 6.812897 38 H 11.007242 9.159887 10.865621 7.017647 8.934247 39 H 9.413144 7.340766 9.421086 4.985535 8.069010 40 H 7.109988 6.450642 7.516738 2.732031 5.618256 41 H 3.366999 5.166946 4.113958 3.168218 4.519454 42 H 3.386719 7.826063 4.667949 6.929602 6.058170 43 H 2.135493 7.903662 3.975192 6.556482 4.569908 44 H 2.819469 5.160316 2.701594 3.630902 2.569090 45 H 4.113007 4.601985 3.799456 2.535518 3.069592 46 H 4.260769 7.378448 6.173189 2.651357 3.061233 47 H 4.435886 8.579489 6.761350 3.894314 2.513412 48 H 3.080910 7.832812 5.642249 3.746660 2.474067 36 37 38 39 40 36 H 0.000000 37 H 2.325637 0.000000 38 H 4.721179 2.457515 0.000000 39 H 6.296343 4.956626 4.302520 0.000000 40 H 4.753264 4.297662 4.956225 2.472378 0.000000 41 H 8.222331 8.810739 10.087296 7.326450 5.440251 42 H 11.094590 12.229690 13.898531 11.564994 9.494707 43 H 9.719766 11.139141 13.101306 11.520456 9.225146 44 H 6.001386 7.031533 8.971482 8.221164 6.048162 45 H 4.847766 5.478626 7.266868 6.574103 4.525768 46 H 5.808750 6.891670 8.469464 6.388501 4.050970 47 H 5.379621 6.990478 8.893572 7.565415 5.171603 48 H 6.706886 8.121633 9.933605 8.090726 5.705378 41 42 43 44 45 41 H 0.000000 42 H 4.287665 0.000000 43 H 4.950678 2.519152 0.000000 44 H 4.475307 5.984616 4.537090 0.000000 45 H 4.542296 7.180095 6.087225 1.772625 0.000000 46 H 3.510007 6.431647 6.084318 4.762801 4.406606 47 H 4.904682 6.903947 6.008329 4.912087 4.849711 48 H 3.555747 5.166573 4.576921 4.428022 4.754622 46 47 48 46 H 0.000000 47 H 1.776112 0.000000 48 H 1.774477 1.771355 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321313 0.0729799 0.0655042 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6746869904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.6322393524 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000206 0.000297 -0.000404 Rot= 1.000000 -0.000003 0.000023 -0.000001 Ang= 0.00 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= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1327 707. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3132 1515. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99389359 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000050337 0.000205492 0.000035768 2 9 -0.000023759 -0.000023417 -0.000020431 3 9 0.000038063 0.000067816 0.000025821 4 8 0.000013536 0.000025893 -0.000068755 5 7 0.000018968 -0.000055878 -0.000080005 6 7 -0.000030431 0.000052555 0.000059401 7 7 -0.000050730 0.000096649 0.000100353 8 7 0.000016265 0.000045209 0.000008510 9 7 0.029604312 -0.017248323 0.026625501 10 6 0.000038924 -0.000066274 -0.000070268 11 6 0.000047765 -0.000028143 -0.000042405 12 6 0.000016374 0.000148021 -0.000076029 13 6 0.000041423 -0.000388601 0.000144316 14 6 0.000030215 0.000047160 -0.000006901 15 6 -0.000029787 0.000052875 -0.000017713 16 6 -0.000170877 -0.000281311 -0.000109769 17 6 0.000016091 -0.000100056 -0.000012899 18 6 -0.000014427 0.000037164 -0.000004013 19 6 -0.029113641 0.016748163 -0.026115471 20 6 0.000081878 0.000029145 0.000086309 21 6 -0.000172885 -0.000179477 -0.000177410 22 6 0.000479853 0.000097206 -0.000139798 23 6 -0.000614950 0.000473449 -0.000607387 24 6 -0.000049849 0.000056064 0.000434429 25 6 -0.000026292 0.000316611 -0.000007830 26 6 -0.000025569 0.000175837 0.000050139 27 6 -0.000058042 -0.000099334 -0.000062461 28 6 -0.000041894 -0.000080048 -0.000031165 29 6 -0.000000333 0.000014100 0.000005149 30 6 0.000016267 0.000023670 0.000005593 31 6 0.000021214 0.000011658 0.000009831 32 1 0.000003243 -0.000010436 -0.000002436 33 1 -0.000002318 -0.000025592 -0.000009381 34 1 0.000016426 0.000060302 0.000048058 35 1 0.000036384 0.000063201 0.000037990 36 1 -0.000015648 -0.000024173 -0.000019941 37 1 -0.000017995 -0.000001362 -0.000004489 38 1 -0.000004939 -0.000016981 0.000011224 39 1 -0.000043252 -0.000121036 -0.000022076 40 1 -0.000074124 -0.000142822 -0.000030323 41 1 0.000014763 0.000036048 0.000025645 42 1 0.000009481 0.000013433 0.000005606 43 1 -0.000007085 -0.000007104 0.000000867 44 1 -0.000035425 -0.000035014 0.000034355 45 1 -0.000007767 0.000029525 0.000010943 46 1 0.000008630 0.000005619 -0.000014135 47 1 -0.000001374 -0.000000326 -0.000010632 48 1 0.000012984 0.000002843 -0.000001685 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604312 RMS 0.005065668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043391352 RMS 0.002692106 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312949 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27651 -0.00003 0.00000 -0.00004 -0.00004 3.27647 R2 3.24690 0.00004 0.00000 0.00005 0.00005 3.24694 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54008 0.00000 0.00000 0.00000 0.00000 2.54008 R5 2.65320 -0.00003 0.00000 -0.00003 -0.00003 2.65317 R6 1.84011 0.00001 0.00000 0.00001 0.00001 1.84012 R7 2.55532 0.00000 0.00000 0.00000 0.00000 2.55532 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73454 0.00000 0.00000 0.00000 0.00000 2.73454 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49438 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46152 0.00002 0.00000 0.00002 0.00002 2.46154 R14 2.60721 0.00001 0.00000 0.00001 0.00001 2.60722 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93545 0.00004 0.00000 0.00005 0.00005 2.93549 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06043 0.00000 0.00000 0.00000 0.00000 2.06044 R21 2.95563 -0.00004 0.00000 -0.00004 -0.00004 2.95559 R22 2.88382 0.00002 0.00000 0.00003 0.00003 2.88384 R23 2.90203 -0.00002 0.00000 -0.00002 -0.00002 2.90201 R24 2.84684 0.00000 0.00000 -0.00001 -0.00001 2.84683 R25 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R26 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 R27 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58141 0.00000 0.00000 0.00000 0.00000 2.58141 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78693 0.00006 0.00000 0.00007 0.00007 2.78700 R32 2.71221 0.00085 0.00000 0.00098 0.00098 2.71319 R33 2.64605 -0.00012 0.00000 -0.00013 -0.00013 2.64592 R34 2.64512 -0.00012 0.00000 -0.00013 -0.00013 2.64499 R35 2.61812 0.00015 0.00000 0.00017 0.00017 2.61830 R36 2.04926 0.00001 0.00000 0.00002 0.00002 2.04928 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04826 R39 2.64387 -0.00030 0.00000 -0.00035 -0.00035 2.64352 R40 2.61938 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04754 0.00001 0.00000 0.00001 0.00001 2.04755 R43 2.63362 0.00000 0.00000 0.00000 0.00000 2.63362 R44 2.63584 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61802 0.00000 0.00000 0.00000 0.00000 2.61802 R46 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61731 R48 2.62749 0.00000 0.00000 0.00000 0.00000 2.62749 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61580 0.00000 0.00000 0.00000 0.00000 2.61580 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56303 0.00000 0.00000 0.00000 0.00000 1.56302 A2 1.86188 -0.00003 0.00000 -0.00003 -0.00003 1.86185 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11182 -0.00002 0.00000 -0.00002 -0.00002 2.11180 A5 2.25643 0.00002 0.00000 0.00003 0.00003 2.25645 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78555 0.00000 0.00000 0.00000 0.00000 1.78555 A8 1.95823 0.00002 0.00000 0.00002 0.00002 1.95826 A9 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A10 2.12264 0.00000 0.00000 -0.00001 -0.00001 2.12263 A11 2.15108 0.00000 0.00000 0.00001 0.00001 2.15108 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92902 A13 2.14442 -0.00002 0.00000 -0.00002 -0.00002 2.14440 A14 2.20973 0.00002 0.00000 0.00002 0.00002 2.20974 A15 1.95454 0.00001 0.00000 0.00001 0.00001 1.95454 A16 1.90130 0.00003 0.00000 0.00003 0.00003 1.90133 A17 1.85952 -0.00002 0.00000 -0.00002 -0.00002 1.85951 A18 1.93093 -0.00003 0.00000 -0.00004 -0.00004 1.93090 A19 1.91744 0.00003 0.00000 0.00004 0.00004 1.91748 A20 1.89801 -0.00002 0.00000 -0.00002 -0.00002 1.89798 A21 1.91379 0.00001 0.00000 0.00002 0.00002 1.91381 A22 1.92847 0.00008 0.00000 0.00009 0.00009 1.92856 A23 1.86891 0.00001 0.00000 0.00002 0.00002 1.86893 A24 1.91547 -0.00001 0.00000 -0.00001 -0.00001 1.91546 A25 1.91001 -0.00012 0.00000 -0.00014 -0.00014 1.90987 A26 1.92663 0.00002 0.00000 0.00003 0.00003 1.92666 A27 1.94376 0.00001 0.00000 0.00002 0.00002 1.94378 A28 1.92766 -0.00004 0.00000 -0.00004 -0.00004 1.92762 A29 1.88550 -0.00005 0.00000 -0.00006 -0.00006 1.88545 A30 1.91343 0.00007 0.00000 0.00008 0.00008 1.91351 A31 1.90219 0.00001 0.00000 0.00001 0.00001 1.90220 A32 1.89015 -0.00001 0.00000 -0.00001 -0.00001 1.89013 A33 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A34 1.92570 0.00002 0.00000 0.00002 0.00002 1.92572 A35 1.92875 -0.00001 0.00000 -0.00001 -0.00001 1.92874 A36 1.89891 0.00000 0.00000 0.00000 0.00000 1.89891 A37 1.89653 -0.00001 0.00000 -0.00001 -0.00001 1.89652 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14467 0.00004 0.00000 0.00004 0.00004 2.14471 A41 2.15372 -0.00004 0.00000 -0.00004 -0.00004 2.15368 A42 1.92623 0.00001 0.00000 0.00001 0.00001 1.92624 A43 2.10973 -0.00002 0.00000 -0.00002 -0.00002 2.10971 A44 2.24700 0.00001 0.00000 0.00001 0.00001 2.24701 A45 1.99261 -0.00003 0.00000 -0.00003 -0.00003 1.99258 A46 2.08198 0.00001 0.00000 0.00001 0.00001 2.08198 A47 2.20854 0.00002 0.00000 0.00002 0.00002 2.20856 A48 2.11347 0.00005 0.00000 0.00005 0.00005 2.11353 A49 2.09081 0.00004 0.00000 0.00005 0.00005 2.09086 A50 2.07890 -0.00009 0.00000 -0.00010 -0.00010 2.07880 A51 2.10667 -0.00001 0.00000 -0.00002 -0.00002 2.10665 A52 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A53 2.07622 0.00002 0.00000 0.00002 0.00002 2.07624 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09523 -0.00005 0.00000 -0.00006 -0.00006 2.09517 A57 2.09176 0.00005 0.00000 0.00006 0.00006 2.09182 A58 2.09364 0.00002 0.00000 0.00003 0.00003 2.09367 A59 2.09777 -0.00007 0.00000 -0.00008 -0.00008 2.09769 A60 2.08840 0.00009 0.00000 0.00011 0.00011 2.08851 A61 2.09504 -0.00005 0.00000 -0.00005 -0.00005 2.09499 A62 2.09975 -0.00005 0.00000 -0.00005 -0.00005 2.09969 A63 2.10638 -0.00001 0.00000 -0.00001 -0.00001 2.10637 A64 2.08508 0.00000 0.00000 0.00000 0.00000 2.08507 A65 2.09173 0.00001 0.00000 0.00001 0.00001 2.09174 A66 2.09932 -0.00003 0.00000 -0.00003 -0.00003 2.09929 A67 2.13943 0.00003 0.00000 0.00004 0.00004 2.13947 A68 2.04407 -0.00001 0.00000 -0.00001 -0.00001 2.04406 A69 2.09297 0.00001 0.00000 0.00001 0.00001 2.09298 A70 2.08872 -0.00002 0.00000 -0.00002 -0.00002 2.08870 A71 2.10149 0.00001 0.00000 0.00001 0.00001 2.10150 A72 2.06941 0.00000 0.00000 0.00000 0.00000 2.06941 A73 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A74 2.13787 0.00000 0.00000 0.00000 0.00000 2.13786 A75 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 A76 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A77 2.11897 0.00000 0.00000 0.00000 0.00000 2.11898 A78 2.08138 0.00000 0.00000 0.00001 0.00001 2.08138 A79 2.11862 0.00000 0.00000 0.00000 0.00000 2.11862 A80 2.08319 -0.00001 0.00000 -0.00001 -0.00001 2.08318 A81 2.08380 0.00002 0.00000 0.00002 0.00002 2.08382 A82 2.05169 -0.00002 0.00000 -0.00002 -0.00002 2.05167 A83 2.14766 0.00000 0.00000 0.00000 0.00000 2.14766 A84 3.14036 0.00007 0.00000 0.00008 0.00008 3.14044 A85 3.14622 -0.00029 0.00000 -0.00033 -0.00033 3.14589 D1 0.00153 -0.00004 0.00000 -0.00005 -0.00005 0.00148 D2 3.12127 0.00009 0.00000 0.00011 0.00011 3.12137 D3 0.00652 0.00006 0.00000 0.00007 0.00007 0.00659 D4 -3.11440 0.00001 0.00000 0.00001 0.00001 -3.11439 D5 1.25223 0.00001 0.00000 0.00001 0.00001 1.25225 D6 -0.86132 -0.00003 0.00000 -0.00004 -0.00004 -0.86136 D7 -2.96024 -0.00011 0.00000 -0.00013 -0.00013 -2.96037 D8 0.00581 -0.00001 0.00000 -0.00001 -0.00001 0.00580 D9 3.08360 0.00001 0.00000 0.00002 0.00002 3.08362 D10 -0.00647 -0.00003 0.00000 -0.00004 -0.00004 -0.00651 D11 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D12 -3.07740 -0.00006 0.00000 -0.00006 -0.00006 -3.07746 D13 0.07108 -0.00002 0.00000 -0.00002 -0.00002 0.07106 D14 -1.58642 -0.00004 0.00000 -0.00005 -0.00005 -1.58647 D15 2.55516 -0.00003 0.00000 -0.00003 -0.00003 2.55513 D16 0.51045 -0.00001 0.00000 -0.00001 -0.00001 0.51044 D17 1.47749 -0.00001 0.00000 -0.00002 -0.00002 1.47747 D18 -0.66412 0.00000 0.00000 0.00000 0.00000 -0.66411 D19 -2.70883 0.00002 0.00000 0.00002 0.00002 -2.70880 D20 -0.00350 0.00005 0.00000 0.00006 0.00006 -0.00344 D21 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D22 -0.00020 -0.00007 0.00000 -0.00008 -0.00008 -0.00027 D23 -3.13525 -0.00002 0.00000 -0.00002 -0.00002 -3.13527 D24 0.00398 0.00006 0.00000 0.00007 0.00007 0.00405 D25 3.13837 0.00002 0.00000 0.00002 0.00002 3.13839 D26 -0.00914 0.00001 0.00000 0.00001 0.00001 -0.00913 D27 -3.12875 -0.00012 0.00000 -0.00014 -0.00014 -3.12890 D28 0.01452 0.00004 0.00000 0.00004 0.00004 0.01456 D29 -3.13834 0.00006 0.00000 0.00007 0.00007 -3.13827 D30 0.94616 -0.00004 0.00000 -0.00005 -0.00005 0.94611 D31 3.06754 0.00005 0.00000 0.00006 0.00006 3.06760 D32 -1.09896 0.00000 0.00000 0.00000 0.00000 -1.09896 D33 3.07085 -0.00003 0.00000 -0.00003 -0.00003 3.07082 D34 -1.09096 0.00007 0.00000 0.00008 0.00008 -1.09087 D35 1.02573 0.00002 0.00000 0.00002 0.00002 1.02575 D36 -1.11658 -0.00005 0.00000 -0.00006 -0.00006 -1.11664 D37 1.00480 0.00005 0.00000 0.00006 0.00006 1.00486 D38 3.12149 -0.00001 0.00000 -0.00001 -0.00001 3.12149 D39 -1.03830 -0.00006 0.00000 -0.00006 -0.00006 -1.03836 D40 1.09217 0.00002 0.00000 0.00002 0.00002 1.09220 D41 -3.12669 -0.00004 0.00000 -0.00005 -0.00005 -3.12675 D42 3.13233 -0.00012 0.00000 -0.00013 -0.00013 3.13220 D43 -1.02038 -0.00004 0.00000 -0.00005 -0.00005 -1.02043 D44 1.04394 -0.00010 0.00000 -0.00012 -0.00012 1.04382 D45 1.02567 0.00003 0.00000 0.00003 0.00003 1.02570 D46 -3.12704 0.00010 0.00000 0.00012 0.00012 -3.12693 D47 -1.06273 0.00004 0.00000 0.00004 0.00004 -1.06268 D48 -0.02633 0.00002 0.00000 0.00002 0.00002 -0.02630 D49 -3.13778 0.00003 0.00000 0.00004 0.00004 -3.13774 D50 2.04684 -0.00002 0.00000 -0.00002 -0.00002 2.04682 D51 -1.06461 -0.00001 0.00000 -0.00001 -0.00001 -1.06462 D52 -2.12642 -0.00010 0.00000 -0.00011 -0.00011 -2.12653 D53 1.04531 -0.00008 0.00000 -0.00010 -0.00010 1.04522 D54 1.00551 0.00001 0.00000 0.00001 0.00001 1.00552 D55 3.10210 0.00002 0.00000 0.00003 0.00003 3.10213 D56 -1.09008 0.00003 0.00000 0.00003 0.00003 -1.09005 D57 -1.13317 0.00000 0.00000 0.00000 0.00000 -1.13317 D58 0.96342 0.00001 0.00000 0.00001 0.00001 0.96343 D59 3.05443 0.00001 0.00000 0.00001 0.00001 3.05444 D60 3.08398 -0.00003 0.00000 -0.00004 -0.00004 3.08394 D61 -1.10261 -0.00002 0.00000 -0.00002 -0.00002 -1.10263 D62 0.98839 -0.00002 0.00000 -0.00002 -0.00002 0.98837 D63 2.38179 -0.00015 0.00000 -0.00017 -0.00017 2.38161 D64 -0.78377 0.00000 0.00000 0.00000 0.00000 -0.78377 D65 -1.75318 -0.00011 0.00000 -0.00012 -0.00012 -1.75330 D66 1.36445 0.00004 0.00000 0.00005 0.00005 1.36450 D67 0.32031 -0.00006 0.00000 -0.00007 -0.00007 0.32024 D68 -2.84525 0.00008 0.00000 0.00010 0.00010 -2.84515 D69 -0.01308 -0.00007 0.00000 -0.00008 -0.00008 -0.01316 D70 3.14074 -0.00010 0.00000 -0.00011 -0.00011 3.14062 D71 3.10575 -0.00001 0.00000 -0.00001 -0.00001 3.10574 D72 -0.02361 -0.00004 0.00000 -0.00005 -0.00005 -0.02366 D73 2.85004 -0.00009 0.00000 -0.00010 -0.00010 2.84994 D74 -0.28964 -0.00010 0.00000 -0.00012 -0.00012 -0.28976 D75 -0.30435 -0.00006 0.00000 -0.00007 -0.00007 -0.30441 D76 2.83916 -0.00007 0.00000 -0.00008 -0.00008 2.83908 D77 3.12964 0.00005 0.00000 0.00006 0.00006 3.12970 D78 -0.02871 -0.00001 0.00000 -0.00001 -0.00001 -0.02871 D79 -0.01385 0.00007 0.00000 0.00008 0.00008 -0.01378 D80 3.11099 0.00001 0.00000 0.00001 0.00001 3.11099 D81 -3.13659 0.00004 0.00000 0.00005 0.00005 -3.13654 D82 0.00359 -0.00010 0.00000 -0.00011 -0.00011 0.00348 D83 0.00687 0.00003 0.00000 0.00004 0.00004 0.00691 D84 -3.13613 -0.00011 0.00000 -0.00013 -0.00013 -3.13626 D85 0.01112 -0.00012 0.00000 -0.00013 -0.00013 0.01098 D86 3.14023 -0.00002 0.00000 -0.00002 -0.00002 3.14021 D87 -3.11395 -0.00006 0.00000 -0.00007 -0.00007 -3.11402 D88 0.01516 0.00004 0.00000 0.00005 0.00005 0.01521 D89 3.13512 0.00011 0.00000 0.00013 0.00013 3.13525 D90 -0.00135 0.00007 0.00000 0.00008 0.00008 -0.00126 D91 0.00598 0.00002 0.00000 0.00002 0.00002 0.00600 D92 -3.13049 -0.00002 0.00000 -0.00003 -0.00003 -3.13052 D93 3.14120 -0.00002 0.00000 -0.00002 -0.00002 3.14118 D94 0.00014 0.00004 0.00000 0.00004 0.00004 0.00018 D95 -0.00552 0.00002 0.00000 0.00002 0.00002 -0.00550 D96 3.13660 0.00008 0.00000 0.00009 0.00009 3.13669 D97 0.00269 -0.00007 0.00000 -0.00008 -0.00008 0.00261 D98 -3.13748 0.00007 0.00000 0.00008 0.00008 -3.13740 D99 -3.13943 -0.00013 0.00000 -0.00015 -0.00015 -3.13958 D100 0.00358 0.00001 0.00000 0.00001 0.00001 0.00360 D101 -3.11287 0.00005 0.00000 0.00006 0.00006 -3.11281 D102 0.02557 -0.00002 0.00000 -0.00002 -0.00002 0.02555 D103 0.00018 0.00004 0.00000 0.00004 0.00004 0.00023 D104 3.13863 -0.00003 0.00000 -0.00003 -0.00003 3.13860 D105 -0.02020 -0.00005 0.00000 -0.00005 -0.00005 -0.02025 D106 3.11130 -0.00004 0.00000 -0.00005 -0.00005 3.11126 D107 -3.13254 -0.00003 0.00000 -0.00004 -0.00004 -3.13258 D108 -0.00104 -0.00002 0.00000 -0.00003 -0.00003 -0.00107 D109 -3.14102 -0.00008 0.00000 -0.00009 -0.00009 -3.14111 D110 0.00076 -0.00002 0.00000 -0.00003 -0.00003 0.00073 D111 0.00374 -0.00001 0.00000 -0.00001 -0.00001 0.00373 D112 -3.13767 0.00005 0.00000 0.00005 0.00005 -3.13761 D113 3.14093 0.00005 0.00000 0.00006 0.00006 3.14099 D114 -0.00089 0.00004 0.00000 0.00005 0.00005 -0.00085 D115 -0.00085 -0.00001 0.00000 -0.00001 -0.00001 -0.00086 D116 3.14051 -0.00002 0.00000 -0.00002 -0.00002 3.14049 D117 0.00000 0.00002 0.00000 0.00003 0.00003 0.00002 D118 3.14083 0.00001 0.00000 0.00001 0.00001 3.14084 D119 -3.14136 0.00003 0.00000 0.00004 0.00004 -3.14132 D120 -0.00053 0.00002 0.00000 0.00002 0.00002 -0.00051 D121 3.13264 0.00000 0.00000 0.00000 0.00000 3.13264 D122 0.00096 -0.00001 0.00000 -0.00001 -0.00001 0.00096 D123 -0.00821 0.00001 0.00000 0.00001 0.00001 -0.00819 D124 -3.13988 0.00000 0.00000 0.00001 0.00001 -3.13988 Item Value Threshold Converged? Maximum Force 0.043391 0.000002 NO RMS Force 0.002692 0.000001 NO Maximum Displacement 0.033274 0.000006 NO RMS Displacement 0.003129 0.000004 NO Predicted change in Energy=-2.235907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995221 7.919211 6.672150 2 9 0 -2.006947 10.822418 2.840718 3 9 0 2.391415 9.456939 -0.016250 4 8 0 1.073523 8.397359 4.464167 5 7 0 1.125152 11.167750 5.086361 6 7 0 2.153937 10.900530 5.922237 7 7 0 2.720199 12.534346 4.464595 8 7 0 -0.508859 7.368061 6.489593 9 7 0 3.791106 4.279871 11.991942 10 6 0 3.081251 11.745053 5.510920 11 6 0 1.483265 12.136991 4.225925 12 6 0 -0.100281 10.400284 5.143675 13 6 0 -0.063661 9.174060 4.190749 14 6 0 -1.364027 8.324299 4.372808 15 6 0 -1.372717 7.107044 3.436580 16 6 0 -1.496851 7.865118 5.801439 17 6 0 -2.211836 7.228592 8.036551 18 6 0 -0.890993 7.009280 7.765828 19 6 0 2.995683 4.748176 11.274238 20 6 0 0.109279 6.431949 8.683015 21 6 0 -0.122586 6.374702 10.062657 22 6 0 0.816814 5.817813 10.915378 23 6 0 2.015853 5.319073 10.393667 24 6 0 2.264241 5.380954 9.018396 25 6 0 1.313748 5.932964 8.173765 26 6 0 0.058928 9.655929 2.747957 27 6 0 1.179792 9.324156 1.989102 28 6 0 1.299423 9.794038 0.691327 29 6 0 0.338081 10.595961 0.098848 30 6 0 -0.785285 10.934222 0.845077 31 6 0 -0.903434 10.462961 2.141237 32 1 0 4.050538 11.797703 5.986032 33 1 0 0.820313 12.517390 3.462205 34 1 0 0.913204 7.958232 5.318367 35 1 0 -2.219634 8.960734 4.136225 36 1 0 -2.762201 7.008804 8.939115 37 1 0 -1.036467 6.781160 10.481704 38 1 0 0.631171 5.778014 11.982510 39 1 0 3.195753 4.998033 8.617541 40 1 0 1.501356 5.978868 7.107603 41 1 0 1.953199 8.702654 2.419783 42 1 0 0.466341 10.945552 -0.918294 43 1 0 -1.568915 11.559016 0.433573 44 1 0 -0.938492 11.053030 4.897876 45 1 0 -0.208373 10.064600 6.175404 46 1 0 -0.492052 6.487349 3.617602 47 1 0 -2.268043 6.504400 3.605711 48 1 0 -1.366054 7.427364 2.392348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907665 0.000000 3 F 8.724401 5.419630 0.000000 4 O 4.653869 4.243324 4.788913 0.000000 5 N 5.481352 3.869395 5.528737 2.839869 0.000000 6 N 5.997038 5.178303 6.116043 3.091784 1.352217 7 N 7.670645 5.283331 5.445779 4.452663 2.190514 8 N 2.553251 5.243199 7.423005 2.768706 4.367686 9 N 9.359445 12.655720 13.151344 9.000353 10.111243 10 C 7.273860 5.819879 6.021706 4.041500 2.083231 11 C 6.620462 3.978502 5.099360 3.769549 1.344627 12 C 4.107632 3.019468 5.807175 2.418937 1.447057 13 C 4.040551 2.883752 4.879166 1.403998 2.488010 14 C 2.848134 3.000207 5.886430 2.440355 3.845827 15 C 3.709589 3.815927 5.622520 2.950412 5.044845 16 C 1.733833 4.215648 7.176212 2.945912 4.277103 17 C 1.718208 6.320937 9.539553 4.992147 5.946098 18 C 2.540056 6.327881 8.793519 4.084978 5.342027 19 C 8.193022 11.534599 12.247968 7.961677 9.110414 20 C 3.986659 7.608355 9.488726 4.753028 6.032887 21 C 4.704580 8.688463 10.835347 6.071647 7.020945 22 C 6.078854 9.910591 11.628547 6.952559 7.917975 23 C 6.761750 10.174319 11.208451 6.747059 7.947822 24 C 6.293613 9.274496 9.912349 5.590841 7.088401 25 C 4.976669 7.960852 8.980875 4.460052 6.080347 26 C 5.267192 2.374267 3.622283 2.357706 2.981705 27 C 6.429273 3.622892 2.346721 2.645032 3.604835 28 C 7.597973 4.075479 1.344153 4.029400 4.608012 29 C 7.841186 3.615009 2.350915 4.942746 5.081506 30 C 6.923070 2.342550 3.607724 4.794648 4.657552 31 C 5.601376 1.355074 4.064832 3.683894 3.644948 32 H 8.071938 6.894730 6.652763 4.768756 3.124760 33 H 6.782721 3.354487 4.892277 4.247670 2.133621 34 H 4.136429 4.782216 5.734926 0.973751 3.224865 35 H 2.849074 2.278035 6.225034 3.357055 4.118407 36 H 2.454031 7.232186 10.618460 6.055247 6.874013 37 H 4.432221 8.698176 11.362976 6.578367 7.281792 38 H 6.777563 10.769310 12.672932 7.973840 8.766422 39 H 7.116600 9.714074 9.750444 5.771464 7.404190 40 H 4.916682 7.346732 7.977372 3.608308 5.581348 41 H 6.571399 4.511468 2.587515 2.246451 3.724647 42 H 8.874458 4.501387 2.595296 5.986054 6.044773 43 H 7.362227 2.555151 4.506139 5.764048 5.390689 44 H 4.147169 2.329523 6.146904 3.359896 2.075407 45 H 3.551898 3.863844 6.742754 2.711325 2.044809 46 H 4.200756 4.657390 5.507970 2.610716 5.165149 47 H 3.454494 4.393024 6.598988 3.935264 5.954236 48 H 4.605736 3.483988 4.902968 3.344377 5.239685 6 7 8 9 10 6 N 0.000000 7 N 2.261576 0.000000 8 N 4.459900 6.420119 0.000000 9 N 9.129883 11.222484 7.635605 0.000000 10 C 1.319967 1.359462 5.744976 9.911432 0.000000 11 C 2.203658 1.320932 5.642290 11.285897 2.087675 12 C 2.436781 3.601454 3.342575 9.975024 3.473531 13 C 3.300983 4.372229 2.957113 9.983533 4.271221 14 C 4.627501 5.866329 2.475173 10.049080 5.723404 15 C 5.745112 6.874909 3.183594 10.385191 6.756614 16 C 4.749376 6.432134 1.302593 8.895999 6.008104 17 C 6.083866 8.076810 2.304922 7.770160 7.402297 18 C 5.273732 7.380053 1.379683 6.872537 6.579580 19 C 8.197799 10.347539 6.483706 1.169233 9.065288 20 C 5.636554 7.864554 2.463636 5.397803 6.864683 21 C 6.542840 8.795506 3.728640 4.840190 7.734569 22 C 7.249370 9.505118 4.873217 3.517196 8.334747 23 C 7.153001 9.365371 5.080779 2.604985 8.140609 24 C 6.329620 8.492115 4.246590 3.519329 7.312431 25 C 5.518334 7.701577 2.866677 4.842364 6.632887 26 C 4.001767 4.279543 4.422280 11.326182 4.597046 27 C 4.347812 4.336617 5.189631 11.503068 4.677552 28 C 5.414511 4.874981 6.540270 12.818675 5.496348 29 C 6.107532 5.337749 7.209595 13.901872 6.175428 30 C 5.866661 5.286750 6.682400 13.765040 6.113725 31 C 4.882104 4.776959 5.351849 12.542156 5.373661 32 H 2.099067 2.151096 6.376785 9.625801 1.080750 33 H 3.231802 2.148171 6.119425 12.224513 3.147312 34 H 3.249799 4.993493 1.934512 8.145506 4.367782 35 H 5.106933 6.105774 3.316881 10.943115 6.143419 36 H 6.958124 8.978287 3.347652 7.727396 8.266227 37 H 6.923629 9.133306 4.069371 5.642936 8.142760 38 H 8.079969 10.321391 5.830957 3.497100 9.137283 39 H 6.571873 8.617954 4.885627 3.500968 7.428761 40 H 5.104284 7.172542 2.520468 5.655645 6.188243 41 H 4.139823 4.410375 4.940266 10.703511 4.481498 42 H 7.045769 6.048110 8.284096 14.905018 6.986540 43 H 6.664733 5.966315 7.440645 14.673502 6.887533 44 H 3.261240 3.970900 4.036972 10.889011 4.124688 45 H 2.518607 4.195598 2.731360 9.126392 3.753277 46 H 5.638153 6.899430 3.004042 9.661675 6.632994 47 H 6.651778 7.872769 3.486748 10.582565 7.727173 48 H 6.075634 6.860972 4.186372 11.342628 6.938764 11 12 13 14 15 11 C 0.000000 12 C 2.523099 0.000000 13 C 3.342630 1.553395 0.000000 14 C 4.760805 2.549707 1.564031 0.000000 15 C 5.837813 3.921568 2.560264 1.535678 0.000000 16 C 5.441712 2.968186 2.522239 1.506478 2.486493 17 C 7.229593 4.784039 4.815569 3.916934 4.677460 18 C 6.667940 4.358878 4.260510 3.669553 4.357064 19 C 10.322824 8.894668 8.895159 8.912097 9.277718 20 C 7.368920 5.321515 5.265884 4.932495 5.493373 21 C 8.357641 6.356271 6.505319 6.141375 6.782628 22 C 9.226317 7.426483 7.567051 7.337831 7.898644 23 C 9.209164 7.606520 7.593517 7.530320 7.942311 24 C 8.319960 6.767429 6.566046 6.588558 6.882116 25 C 7.355550 5.580132 5.316614 5.228407 5.571039 26 C 3.220061 2.513738 1.526064 2.537357 3.003435 27 C 3.606594 3.570430 2.532973 3.626676 3.677781 28 C 4.244597 4.706390 3.806353 4.775710 4.679389 29 C 4.551811 5.067616 4.350500 5.130727 5.122482 30 C 4.245363 4.385460 3.848692 4.426231 4.659211 31 C 3.583941 3.108636 2.562612 3.125049 3.627715 32 H 3.131131 4.460004 5.199343 6.632084 7.610103 33 H 1.080498 2.856041 3.534125 4.814826 5.837968 34 H 4.356652 2.649771 1.924585 2.492764 3.080759 35 H 4.879356 2.752984 2.167187 1.092283 2.154747 36 H 8.156987 5.743981 5.875154 4.953441 5.676109 37 H 8.612127 6.516829 6.800621 6.309294 7.060669 38 H 10.066144 8.286741 8.528040 8.268734 8.877771 39 H 8.554743 7.219135 6.903584 7.062111 7.222271 40 H 6.799034 5.096192 4.600714 4.603322 4.796820 41 H 3.908664 3.810291 2.725118 3.868003 3.826429 42 H 5.377421 6.112761 5.433360 6.181988 6.089433 43 H 4.902224 5.067999 4.697891 5.101269 5.373695 44 H 2.737041 1.090455 2.189951 2.811183 4.230218 45 H 3.310122 1.090336 2.180105 2.759264 4.195711 46 H 6.015845 4.218228 2.780366 2.169116 1.091953 47 H 6.795811 4.716189 3.511219 2.172030 1.092426 48 H 5.801828 4.243847 2.825141 2.174101 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431480 0.000000 18 C 2.226734 1.366022 0.000000 19 C 7.736260 6.614630 5.703313 0.000000 20 C 3.596819 2.537742 1.474818 4.228576 0.000000 21 C 4.718889 3.033018 2.503709 3.719828 1.400160 22 C 5.974685 4.410290 3.775693 2.453646 2.420994 23 C 6.317435 5.203423 4.267562 1.435756 2.792820 24 C 5.537661 4.940956 3.765086 2.454432 2.420936 25 C 4.154589 3.758620 2.487117 3.720962 1.399666 26 C 3.866679 6.246404 5.752054 10.266841 6.754368 27 C 4.881303 7.243354 6.558762 10.509558 7.370165 28 C 6.136215 8.535970 7.912102 11.846351 8.751409 29 C 6.583618 8.991573 8.553215 12.889871 9.543546 30 C 5.872925 8.214867 7.956955 12.701585 9.083170 31 C 4.527473 6.850386 6.600310 11.457468 7.750452 32 H 6.802412 8.018648 7.107417 8.875453 7.183212 33 H 5.699552 7.621677 7.196458 11.230350 8.049535 34 H 2.459755 4.205565 3.185232 7.079094 3.781097 35 H 2.120313 4.267660 4.329836 9.792671 5.700166 36 H 3.489899 1.079736 2.208625 6.611843 2.940025 37 H 4.826158 2.749629 2.729320 4.584689 2.161011 38 H 6.862224 5.075180 4.649022 2.674535 3.403920 39 H 6.178279 5.878347 4.633791 2.675909 3.403927 40 H 3.775347 4.026481 2.686697 4.594395 2.150601 41 H 4.903051 7.146221 6.287857 9.753258 6.912613 42 H 7.648399 10.058712 9.630709 13.909093 10.615330 43 H 6.516446 8.773323 8.655729 13.592024 9.856797 44 H 3.360205 5.108720 4.957753 9.792186 6.064610 45 H 2.576382 3.939629 3.511467 8.032960 4.425513 46 H 2.770743 4.799397 4.199922 8.591455 5.101282 47 H 2.695833 4.489984 4.411093 9.465592 5.606775 48 H 3.439569 5.710682 5.410616 10.251378 6.537580 21 22 23 24 25 21 C 0.000000 22 C 1.385543 0.000000 23 C 2.407663 1.399506 0.000000 24 C 2.788361 2.425784 1.398891 0.000000 25 C 2.413731 2.788663 2.407858 1.386201 0.000000 26 C 8.018991 9.056063 9.005263 7.902988 6.698838 27 C 8.693546 9.597114 9.347535 8.132395 7.054657 28 C 10.076497 10.980641 10.708594 9.473450 8.419916 29 C 10.830915 11.834576 11.689473 10.510220 9.375487 30 C 10.304958 11.408563 11.425928 10.341254 9.117466 31 C 8.948322 10.075822 10.153050 9.119006 7.863089 32 H 7.965096 8.397291 8.095668 7.318521 6.831644 33 H 9.065739 10.021682 10.064306 9.158870 8.111531 34 H 5.107711 5.993097 5.825776 4.707216 3.523556 35 H 6.797629 8.065660 8.387886 7.533628 6.160674 36 H 2.938026 4.258335 5.272637 5.284061 4.284454 37 H 1.084430 2.133251 3.385573 3.872534 3.401401 38 H 2.147097 1.083891 2.156941 3.407425 3.872526 39 H 3.872331 3.407557 2.156352 1.083987 2.147784 40 H 3.395028 3.872168 3.390908 2.142575 1.083516 41 H 8.254803 9.043717 8.662297 7.394061 6.417819 42 H 11.908853 12.901640 12.728657 11.529744 10.416798 43 H 11.031239 12.186933 12.287837 11.249921 9.993637 44 H 7.016225 8.166941 8.474087 7.707700 6.482215 45 H 5.360358 6.446205 6.727626 6.011070 4.835361 46 H 6.456619 7.444390 7.319120 6.163590 4.932229 47 H 6.805288 7.963603 8.113761 7.148488 5.832914 48 H 7.841424 8.944137 8.938864 7.827601 6.545177 26 27 28 29 30 26 C 0.000000 27 C 1.393653 0.000000 28 C 2.405749 1.385395 0.000000 29 C 2.824777 2.428791 1.385023 0.000000 30 C 2.442884 2.786149 2.381105 1.390406 0.000000 31 C 1.394830 2.379044 2.720712 2.393826 1.384224 32 H 5.568238 5.507729 6.294220 7.062963 7.110569 33 H 3.045951 3.534968 3.914582 3.903409 3.454522 34 H 3.196712 3.608438 4.992880 5.876373 5.634865 35 H 2.757250 4.037116 4.994545 5.051365 4.096787 36 H 7.300444 8.318825 9.606265 10.031439 9.210350 37 H 8.323162 9.137994 10.506441 11.146560 10.496456 38 H 10.032081 10.618113 12.002743 12.826533 12.354564 39 H 8.123280 8.167965 9.456353 10.586370 10.559271 40 H 5.882846 6.123186 7.467589 8.473098 8.306833 41 H 2.145855 1.081623 2.146183 3.402933 3.867671 42 H 3.907750 3.404539 2.147298 1.083163 2.162446 43 H 3.409984 3.869064 3.377713 2.162441 1.083412 44 H 2.751161 3.992130 4.928324 4.986905 4.057433 45 H 3.462059 4.472179 5.694010 6.124172 5.431524 46 H 3.331631 3.673493 4.765151 5.472792 5.248577 47 H 4.010321 4.738355 5.660580 5.985887 5.426140 48 H 2.668995 3.200275 3.949607 4.266642 3.876776 31 32 33 34 35 31 C 0.000000 32 H 6.411382 0.000000 33 H 2.989471 4.161971 0.000000 34 H 4.434861 5.003016 4.923402 0.000000 35 H 2.822950 7.126376 4.727090 3.495303 0.000000 36 H 7.848399 8.835590 8.554266 5.245935 5.212693 37 H 9.117936 8.441231 9.253396 5.643294 6.812895 38 H 11.007016 9.158956 10.865108 7.017386 8.934259 39 H 9.413357 7.341049 9.421302 4.985716 8.069176 40 H 7.110196 6.450975 7.516981 2.732246 5.618396 41 H 3.366989 5.166845 4.113670 3.168208 4.519437 42 H 3.386725 7.825749 4.667413 6.929625 6.058228 43 H 2.135490 7.903482 3.974860 6.556506 4.569917 44 H 2.819303 5.160333 2.701647 3.630891 2.568880 45 H 4.112943 4.601937 3.799450 2.535593 3.069518 46 H 4.260796 7.378648 6.173155 2.651574 3.061232 47 H 4.435882 8.579595 6.761256 3.894503 2.513437 48 H 3.080897 7.832873 5.642088 3.746788 2.474051 36 37 38 39 40 36 H 0.000000 37 H 2.325846 0.000000 38 H 4.721447 2.457588 0.000000 39 H 6.296334 4.956444 4.302147 0.000000 40 H 4.753223 4.297532 4.956036 2.472435 0.000000 41 H 8.222276 8.810495 10.086974 7.326689 5.440481 42 H 11.094592 12.229495 13.898250 11.565242 9.494958 43 H 9.719702 11.138957 13.101081 11.520673 9.225361 44 H 6.001108 7.031189 8.971158 8.221368 6.048378 45 H 4.847476 5.478224 7.266508 6.574360 4.526077 46 H 5.808958 6.891924 8.469739 6.388847 4.051214 47 H 5.379946 6.990898 8.894034 7.565755 5.171827 48 H 6.707054 8.121815 9.933804 8.091030 5.705594 41 42 43 44 45 41 H 0.000000 42 H 4.287667 0.000000 43 H 4.950669 2.519156 0.000000 44 H 4.475164 5.984391 4.536900 0.000000 45 H 4.542244 7.179963 6.087116 1.772610 0.000000 46 H 3.510214 6.431831 6.084364 4.762758 4.406762 47 H 4.904858 6.904151 6.008359 4.911968 4.849803 48 H 3.555919 5.166785 4.576954 4.427859 4.754656 46 47 48 46 H 0.000000 47 H 1.776113 0.000000 48 H 1.774473 1.771354 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319887 0.0729302 0.0654539 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.8110355620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.7685973447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000917 -0.000218 0.000343 Rot= 1.000000 0.000000 -0.000011 -0.000024 Ang= 0.00 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3633 3421. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3593 3426. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99437398 A.U. after 11 cycles NFock= 11 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 0.000056040 0.000174714 0.000079498 2 9 -0.000023297 -0.000024438 -0.000017405 3 9 0.000033702 0.000065709 0.000027118 4 8 0.000003746 0.000011182 -0.000054893 5 7 0.000018885 -0.000058925 -0.000078771 6 7 -0.000027522 0.000047697 0.000057165 7 7 -0.000049819 0.000088030 0.000092109 8 7 0.000028128 0.000030808 0.000010938 9 7 -0.015128290 0.009056196 -0.013709622 10 6 0.000034938 -0.000061047 -0.000062220 11 6 0.000042944 -0.000021796 -0.000038492 12 6 0.000016105 0.000142246 -0.000072511 13 6 0.000047860 -0.000342898 0.000135313 14 6 0.000026136 0.000054636 -0.000007251 15 6 -0.000028328 0.000043775 -0.000014628 16 6 -0.000124652 -0.000294163 -0.000097384 17 6 -0.000013195 -0.000082461 -0.000008537 18 6 0.000022532 0.000034485 -0.000015556 19 6 0.014753930 -0.009030388 0.013432404 20 6 -0.000016729 0.000074236 0.000003218 21 6 -0.000079554 -0.000241568 0.000029335 22 6 -0.000076236 0.000316218 0.000118869 23 6 0.000383380 -0.000129622 0.000308989 24 6 0.000086272 0.000074285 -0.000209185 25 6 0.000168379 0.000213264 0.000048157 26 6 -0.000026394 0.000159583 0.000043510 27 6 -0.000056053 -0.000097516 -0.000057993 28 6 -0.000036764 -0.000076505 -0.000030740 29 6 -0.000001083 0.000013698 0.000004868 30 6 0.000017312 0.000023352 0.000006096 31 6 0.000019168 0.000010000 0.000008255 32 1 0.000003245 -0.000010003 -0.000002891 33 1 -0.000000619 -0.000023706 -0.000009851 34 1 0.000026159 0.000066154 0.000032941 35 1 0.000033630 0.000059703 0.000037743 36 1 -0.000019842 -0.000023091 -0.000015141 37 1 0.000006845 -0.000015720 0.000012058 38 1 -0.000004157 -0.000014022 -0.000008576 39 1 -0.000060578 -0.000111520 -0.000017111 40 1 -0.000053023 -0.000148637 -0.000012093 41 1 0.000015414 0.000035140 0.000023122 42 1 0.000008917 0.000013284 0.000005763 43 1 -0.000006877 -0.000007037 0.000000792 44 1 -0.000033204 -0.000031959 0.000034288 45 1 -0.000006463 0.000028787 0.000011075 46 1 0.000008043 0.000005919 -0.000013911 47 1 -0.000001385 -0.000000487 -0.000010714 48 1 0.000012355 0.000004405 0.000001853 ------------------------------------------------------------------- Cartesian Forces: Max 0.015128290 RMS 0.002608189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022334162 RMS 0.001386079 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00315211 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27647 0.00000 0.00000 0.00000 0.00000 3.27647 R2 3.24694 -0.00002 0.00000 -0.00004 -0.00004 3.24690 R3 2.56072 0.00000 0.00000 0.00001 0.00001 2.56073 R4 2.54008 0.00000 0.00000 -0.00001 -0.00001 2.54008 R5 2.65317 -0.00002 0.00000 -0.00005 -0.00005 2.65312 R6 1.84012 -0.00001 0.00000 -0.00001 -0.00001 1.84011 R7 2.55532 0.00000 0.00000 0.00001 0.00001 2.55533 R8 2.54098 0.00000 0.00000 0.00001 0.00001 2.54098 R9 2.73454 -0.00001 0.00000 -0.00001 -0.00001 2.73453 R10 2.49438 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49620 0.00000 0.00000 -0.00001 -0.00001 2.49619 R13 2.46154 0.00000 0.00000 -0.00001 -0.00001 2.46154 R14 2.60722 -0.00001 0.00000 -0.00002 -0.00002 2.60720 R15 2.20953 -0.02233 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93549 0.00004 0.00000 0.00008 0.00008 2.93557 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R21 2.95559 -0.00003 0.00000 -0.00006 -0.00006 2.95553 R22 2.88384 0.00002 0.00000 0.00005 0.00005 2.88389 R23 2.90201 -0.00002 0.00000 -0.00003 -0.00003 2.90198 R24 2.84683 0.00000 0.00000 0.00000 0.00000 2.84683 R25 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R26 2.06349 0.00000 0.00000 0.00001 0.00001 2.06350 R27 2.06439 0.00000 0.00000 0.00000 0.00000 2.06438 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58141 0.00000 0.00000 0.00000 0.00000 2.58141 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78700 -0.00003 0.00000 -0.00007 -0.00007 2.78693 R32 2.71319 -0.00044 0.00000 -0.00098 -0.00098 2.71221 R33 2.64592 0.00006 0.00000 0.00013 0.00013 2.64605 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61830 -0.00008 0.00000 -0.00017 -0.00017 2.61813 R36 2.04928 -0.00001 0.00000 -0.00001 -0.00001 2.04926 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04826 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64352 0.00016 0.00000 0.00035 0.00035 2.64387 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61938 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04755 0.00000 0.00000 -0.00001 -0.00001 2.04754 R43 2.63362 0.00000 0.00000 0.00001 0.00001 2.63363 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61802 0.00000 0.00000 0.00000 0.00000 2.61801 R46 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R47 2.61731 0.00000 0.00000 0.00000 0.00000 2.61732 R48 2.62749 0.00000 0.00000 -0.00001 -0.00001 2.62748 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61580 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56302 0.00000 0.00000 0.00001 0.00001 1.56303 A2 1.86185 -0.00001 0.00000 -0.00003 -0.00003 1.86181 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11180 -0.00002 0.00000 -0.00004 -0.00004 2.11176 A5 2.25645 0.00002 0.00000 0.00005 0.00005 2.25650 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78555 0.00000 0.00000 0.00000 0.00000 1.78556 A8 1.95826 -0.00002 0.00000 -0.00004 -0.00004 1.95822 A9 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A10 2.12263 0.00000 0.00000 -0.00001 -0.00001 2.12262 A11 2.15108 0.00000 0.00000 0.00001 0.00001 2.15109 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14440 -0.00001 0.00000 -0.00003 -0.00003 2.14437 A14 2.20974 0.00001 0.00000 0.00003 0.00003 2.20977 A15 1.95454 0.00001 0.00000 0.00001 0.00001 1.95456 A16 1.90133 0.00003 0.00000 0.00006 0.00006 1.90139 A17 1.85951 -0.00002 0.00000 -0.00004 -0.00004 1.85947 A18 1.93090 -0.00003 0.00000 -0.00006 -0.00006 1.93084 A19 1.91748 0.00003 0.00000 0.00007 0.00007 1.91755 A20 1.89798 -0.00002 0.00000 -0.00005 -0.00005 1.89794 A21 1.91381 0.00001 0.00000 0.00003 0.00003 1.91383 A22 1.92856 0.00008 0.00000 0.00018 0.00018 1.92874 A23 1.86893 0.00001 0.00000 0.00003 0.00003 1.86895 A24 1.91546 -0.00001 0.00000 -0.00002 -0.00002 1.91543 A25 1.90987 -0.00011 0.00000 -0.00024 -0.00024 1.90963 A26 1.92666 0.00001 0.00000 0.00003 0.00003 1.92668 A27 1.94378 0.00001 0.00000 0.00003 0.00003 1.94381 A28 1.92762 -0.00001 0.00000 -0.00003 -0.00003 1.92759 A29 1.88545 -0.00005 0.00000 -0.00012 -0.00012 1.88533 A30 1.91351 0.00006 0.00000 0.00012 0.00012 1.91364 A31 1.90220 0.00001 0.00000 0.00003 0.00003 1.90223 A32 1.89013 -0.00002 0.00000 -0.00004 -0.00004 1.89010 A33 1.92219 0.00000 0.00000 0.00001 0.00001 1.92220 A34 1.92572 0.00002 0.00000 0.00004 0.00004 1.92576 A35 1.92874 -0.00001 0.00000 -0.00003 -0.00003 1.92871 A36 1.89891 0.00000 0.00000 0.00000 0.00000 1.89890 A37 1.89652 -0.00001 0.00000 -0.00002 -0.00002 1.89650 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98458 0.00000 0.00000 0.00001 0.00001 1.98459 A40 2.14471 0.00001 0.00000 0.00003 0.00003 2.14474 A41 2.15368 -0.00002 0.00000 -0.00004 -0.00004 2.15364 A42 1.92624 -0.00001 0.00000 -0.00003 -0.00003 1.92621 A43 2.10971 -0.00001 0.00000 -0.00002 -0.00002 2.10969 A44 2.24701 0.00002 0.00000 0.00005 0.00005 2.24706 A45 1.99258 0.00002 0.00000 0.00004 0.00004 1.99262 A46 2.08198 -0.00001 0.00000 -0.00001 -0.00001 2.08197 A47 2.20856 -0.00001 0.00000 -0.00003 -0.00003 2.20853 A48 2.11353 -0.00002 0.00000 -0.00005 -0.00005 2.11348 A49 2.09086 -0.00003 0.00000 -0.00006 -0.00006 2.09080 A50 2.07880 0.00005 0.00000 0.00011 0.00011 2.07891 A51 2.10665 0.00001 0.00000 0.00001 0.00001 2.10667 A52 2.10017 0.00001 0.00000 0.00003 0.00003 2.10020 A53 2.07624 -0.00002 0.00000 -0.00005 -0.00005 2.07620 A54 2.08828 -0.00005 0.00000 -0.00010 -0.00010 2.08817 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09517 0.00002 0.00000 0.00005 0.00005 2.09522 A57 2.09182 -0.00002 0.00000 -0.00004 -0.00004 2.09177 A58 2.09367 -0.00002 0.00000 -0.00004 -0.00004 2.09363 A59 2.09769 0.00004 0.00000 0.00008 0.00008 2.09777 A60 2.08851 -0.00005 0.00000 -0.00011 -0.00011 2.08839 A61 2.09499 0.00003 0.00000 0.00007 0.00007 2.09505 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10637 0.00001 0.00000 0.00001 0.00001 2.10638 A64 2.08507 0.00001 0.00000 0.00003 0.00003 2.08510 A65 2.09174 -0.00002 0.00000 -0.00004 -0.00004 2.09170 A66 2.09929 -0.00002 0.00000 -0.00004 -0.00004 2.09925 A67 2.13947 0.00003 0.00000 0.00006 0.00006 2.13952 A68 2.04406 -0.00001 0.00000 -0.00001 -0.00001 2.04404 A69 2.09298 0.00001 0.00000 0.00002 0.00002 2.09300 A70 2.08870 -0.00001 0.00000 -0.00003 -0.00003 2.08867 A71 2.10150 0.00001 0.00000 0.00001 0.00001 2.10151 A72 2.06941 0.00000 0.00000 0.00001 0.00001 2.06942 A73 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A74 2.13786 0.00000 0.00000 -0.00001 -0.00001 2.13786 A75 2.06243 0.00000 0.00000 0.00000 0.00000 2.06242 A76 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A77 2.11898 0.00000 0.00000 0.00001 0.00001 2.11899 A78 2.08138 0.00000 0.00000 0.00001 0.00001 2.08139 A79 2.11862 0.00000 0.00000 0.00000 0.00000 2.11862 A80 2.08318 -0.00001 0.00000 -0.00001 -0.00001 2.08317 A81 2.08382 0.00001 0.00000 0.00003 0.00003 2.08384 A82 2.05167 -0.00001 0.00000 -0.00003 -0.00003 2.05164 A83 2.14766 0.00000 0.00000 0.00000 0.00000 2.14766 A84 3.14044 0.00004 0.00000 0.00009 0.00009 3.14053 A85 3.14589 -0.00023 0.00000 -0.00052 -0.00052 3.14537 D1 0.00148 -0.00004 0.00000 -0.00008 -0.00008 0.00139 D2 3.12137 0.00009 0.00000 0.00021 0.00021 3.12158 D3 0.00659 0.00005 0.00000 0.00012 0.00012 0.00670 D4 -3.11439 0.00001 0.00000 0.00001 0.00001 -3.11438 D5 1.25225 0.00001 0.00000 0.00002 0.00002 1.25226 D6 -0.86136 -0.00004 0.00000 -0.00009 -0.00009 -0.86144 D7 -2.96037 -0.00011 0.00000 -0.00024 -0.00024 -2.96061 D8 0.00580 -0.00001 0.00000 -0.00002 -0.00002 0.00578 D9 3.08362 0.00001 0.00000 0.00003 0.00003 3.08365 D10 -0.00651 -0.00003 0.00000 -0.00007 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D29 -3.13827 0.00006 0.00000 0.00013 0.00013 -3.13814 D30 0.94611 -0.00004 0.00000 -0.00010 -0.00010 0.94601 D31 3.06760 0.00006 0.00000 0.00012 0.00012 3.06773 D32 -1.09896 0.00000 0.00000 -0.00001 -0.00001 -1.09896 D33 3.07082 -0.00003 0.00000 -0.00006 -0.00006 3.07076 D34 -1.09087 0.00007 0.00000 0.00016 0.00016 -1.09071 D35 1.02575 0.00001 0.00000 0.00003 0.00003 1.02578 D36 -1.11664 -0.00005 0.00000 -0.00011 -0.00011 -1.11674 D37 1.00486 0.00005 0.00000 0.00011 0.00011 1.00497 D38 3.12149 -0.00001 0.00000 -0.00002 -0.00002 3.12147 D39 -1.03836 -0.00005 0.00000 -0.00011 -0.00011 -1.03847 D40 1.09220 0.00002 0.00000 0.00004 0.00004 1.09224 D41 -3.12675 -0.00004 0.00000 -0.00009 -0.00009 -3.12683 D42 3.13220 -0.00011 0.00000 -0.00024 -0.00024 3.13196 D43 -1.02043 -0.00004 0.00000 -0.00009 -0.00009 -1.02051 D44 1.04382 -0.00010 0.00000 -0.00022 -0.00022 1.04360 D45 1.02570 0.00002 0.00000 0.00005 0.00005 1.02575 D46 -3.12693 0.00009 0.00000 0.00021 0.00021 -3.12672 D47 -1.06268 0.00003 0.00000 0.00007 0.00007 -1.06261 D48 -0.02630 0.00002 0.00000 0.00003 0.00003 -0.02627 D49 -3.13774 0.00003 0.00000 0.00007 0.00007 -3.13767 D50 2.04682 -0.00002 0.00000 -0.00005 -0.00005 2.04677 D51 -1.06462 -0.00001 0.00000 -0.00002 -0.00002 -1.06463 D52 -2.12653 -0.00009 0.00000 -0.00021 -0.00021 -2.12675 D53 1.04522 -0.00008 0.00000 -0.00018 -0.00018 1.04504 D54 1.00552 0.00002 0.00000 0.00004 0.00004 1.00556 D55 3.10213 0.00003 0.00000 0.00007 0.00007 3.10220 D56 -1.09005 0.00003 0.00000 0.00007 0.00007 -1.08997 D57 -1.13317 -0.00001 0.00000 -0.00003 -0.00003 -1.13320 D58 0.96343 0.00000 0.00000 0.00000 0.00000 0.96344 D59 3.05444 0.00000 0.00000 0.00001 0.00001 3.05445 D60 3.08394 -0.00003 0.00000 -0.00007 -0.00007 3.08387 D61 -1.10263 -0.00002 0.00000 -0.00004 -0.00004 -1.10268 D62 0.98837 -0.00002 0.00000 -0.00004 -0.00004 0.98834 D63 2.38161 -0.00015 0.00000 -0.00033 -0.00033 2.38128 D64 -0.78377 -0.00001 0.00000 -0.00001 -0.00001 -0.78379 D65 -1.75330 -0.00011 0.00000 -0.00024 -0.00024 -1.75354 D66 1.36450 0.00004 0.00000 0.00008 0.00008 1.36458 D67 0.32024 -0.00007 0.00000 -0.00015 -0.00015 0.32009 D68 -2.84515 0.00008 0.00000 0.00017 0.00017 -2.84498 D69 -0.01316 -0.00006 0.00000 -0.00014 -0.00014 -0.01330 D70 3.14062 -0.00009 0.00000 -0.00020 -0.00020 3.14043 D71 3.10574 -0.00001 0.00000 -0.00002 -0.00002 3.10572 D72 -0.02366 -0.00004 0.00000 -0.00008 -0.00008 -0.02374 D73 2.84994 -0.00008 0.00000 -0.00018 -0.00018 2.84976 D74 -0.28976 -0.00009 0.00000 -0.00021 -0.00021 -0.28997 D75 -0.30441 -0.00005 0.00000 -0.00012 -0.00012 -0.30453 D76 2.83908 -0.00007 0.00000 -0.00015 -0.00015 2.83893 D77 3.12970 0.00005 0.00000 0.00011 0.00011 3.12981 D78 -0.02871 -0.00001 0.00000 -0.00002 -0.00002 -0.02873 D79 -0.01378 0.00006 0.00000 0.00014 0.00014 -0.01364 D80 3.11099 0.00001 0.00000 0.00001 0.00001 3.11101 D81 -3.13654 0.00004 0.00000 0.00010 0.00010 -3.13644 D82 0.00348 -0.00009 0.00000 -0.00021 -0.00021 0.00327 D83 0.00691 0.00003 0.00000 0.00007 0.00007 0.00698 D84 -3.13626 -0.00011 0.00000 -0.00024 -0.00024 -3.13650 D85 0.01098 -0.00011 0.00000 -0.00025 -0.00025 0.01073 D86 3.14021 -0.00002 0.00000 -0.00004 -0.00004 3.14017 D87 -3.11402 -0.00006 0.00000 -0.00013 -0.00013 -3.11415 D88 0.01521 0.00004 0.00000 0.00008 0.00008 0.01529 D89 3.13525 0.00012 0.00000 0.00026 0.00026 3.13551 D90 -0.00126 0.00007 0.00000 0.00016 0.00016 -0.00110 D91 0.00600 0.00002 0.00000 0.00005 0.00005 0.00604 D92 -3.13052 -0.00002 0.00000 -0.00005 -0.00005 -3.13057 D93 3.14118 -0.00002 0.00000 -0.00006 -0.00006 3.14112 D94 0.00018 0.00003 0.00000 0.00007 0.00007 0.00025 D95 -0.00550 0.00002 0.00000 0.00004 0.00004 -0.00545 D96 3.13669 0.00008 0.00000 0.00017 0.00017 3.13686 D97 0.00261 -0.00007 0.00000 -0.00016 -0.00016 0.00245 D98 -3.13740 0.00007 0.00000 0.00015 0.00015 -3.13725 D99 -3.13958 -0.00013 0.00000 -0.00029 -0.00029 -3.13986 D100 0.00360 0.00001 0.00000 0.00003 0.00003 0.00362 D101 -3.11281 0.00005 0.00000 0.00011 0.00011 -3.11270 D102 0.02555 -0.00002 0.00000 -0.00004 -0.00004 0.02552 D103 0.00023 0.00004 0.00000 0.00008 0.00008 0.00031 D104 3.13860 -0.00003 0.00000 -0.00006 -0.00006 3.13853 D105 -0.02025 -0.00004 0.00000 -0.00010 -0.00010 -0.02035 D106 3.11126 -0.00004 0.00000 -0.00009 -0.00009 3.11117 D107 -3.13258 -0.00003 0.00000 -0.00007 -0.00007 -3.13265 D108 -0.00107 -0.00002 0.00000 -0.00006 -0.00006 -0.00113 D109 -3.14111 -0.00008 0.00000 -0.00018 -0.00018 -3.14129 D110 0.00073 -0.00002 0.00000 -0.00005 -0.00005 0.00068 D111 0.00373 -0.00001 0.00000 -0.00002 -0.00002 0.00370 D112 -3.13761 0.00004 0.00000 0.00010 0.00010 -3.13751 D113 3.14099 0.00005 0.00000 0.00011 0.00011 3.14110 D114 -0.00085 0.00004 0.00000 0.00009 0.00009 -0.00076 D115 -0.00086 -0.00001 0.00000 -0.00002 -0.00002 -0.00087 D116 3.14049 -0.00002 0.00000 -0.00004 -0.00004 3.14046 D117 0.00002 0.00002 0.00000 0.00005 0.00005 0.00007 D118 3.14084 0.00001 0.00000 0.00003 0.00003 3.14087 D119 -3.14132 0.00003 0.00000 0.00007 0.00007 -3.14126 D120 -0.00051 0.00002 0.00000 0.00005 0.00005 -0.00046 D121 3.13264 0.00000 0.00000 0.00000 0.00000 3.13264 D122 0.00096 -0.00001 0.00000 -0.00001 -0.00001 0.00095 D123 -0.00819 0.00001 0.00000 0.00002 0.00002 -0.00817 D124 -3.13988 0.00000 0.00000 0.00001 0.00001 -3.13987 Item Value Threshold Converged? Maximum Force 0.022334 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032281 0.000006 NO RMS Displacement 0.003152 0.000004 NO Predicted change in Energy=-6.720002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994606 7.918912 6.672821 2 9 0 -2.007037 10.821717 2.841338 3 9 0 2.391685 9.457729 -0.015797 4 8 0 1.073956 8.396877 4.464342 5 7 0 1.125290 11.167277 5.086606 6 7 0 2.154100 10.900221 5.922507 7 7 0 2.720147 12.534101 4.464856 8 7 0 -0.508358 7.367361 6.489850 9 7 0 3.774024 4.291177 11.975503 10 6 0 3.081322 11.744824 5.511150 11 6 0 1.483296 12.136528 4.226133 12 6 0 -0.100044 10.399674 5.144025 13 6 0 -0.063367 9.173391 4.191105 14 6 0 -1.363698 8.323635 4.373183 15 6 0 -1.372555 7.106536 3.436784 16 6 0 -1.496422 7.864427 5.801813 17 6 0 -2.211100 7.228321 8.037143 18 6 0 -0.890320 7.008874 7.766207 19 6 0 2.996309 4.748478 11.274098 20 6 0 0.110054 6.431737 8.683344 21 6 0 -0.121586 6.375017 10.063114 22 6 0 0.817873 5.818458 10.915840 23 6 0 2.016792 5.319174 10.393890 24 6 0 2.264921 5.380440 9.018357 25 6 0 1.314364 5.932381 8.173893 26 6 0 0.059052 9.655581 2.748381 27 6 0 1.179952 9.324125 1.989434 28 6 0 1.299560 9.794365 0.691789 29 6 0 0.338119 10.596309 0.099499 30 6 0 -0.785321 10.934190 0.845784 31 6 0 -0.903426 10.462601 2.141830 32 1 0 4.050595 11.797605 5.986276 33 1 0 0.820284 12.516797 3.462400 34 1 0 0.913813 7.957748 5.318566 35 1 0 -2.219244 8.960211 4.136764 36 1 0 -2.761352 7.008748 8.939830 37 1 0 -1.035312 6.781755 10.482208 38 1 0 0.632470 5.779080 11.983022 39 1 0 3.196155 4.997003 8.617371 40 1 0 1.501619 5.977707 7.107649 41 1 0 1.953469 8.702693 2.420021 42 1 0 0.466374 10.946215 -0.917535 43 1 0 -1.569046 11.558961 0.434424 44 1 0 -0.938383 11.052262 4.898248 45 1 0 -0.208029 10.064082 6.175798 46 1 0 -0.491905 6.486758 3.617614 47 1 0 -2.267897 6.503904 3.605869 48 1 0 -1.365950 7.427039 2.392610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907324 0.000000 3 F 8.724546 5.419636 0.000000 4 O 4.653926 4.243408 4.788889 0.000000 5 N 5.481012 3.869382 5.528185 2.839889 0.000000 6 N 5.996695 5.178304 6.115610 3.091875 1.352220 7 N 7.670298 5.283402 5.445017 4.452703 2.190513 8 N 2.553255 5.243115 7.423162 2.768809 4.367753 9 N 9.332376 12.629394 13.129943 8.975783 10.087291 10 C 7.273512 5.819916 6.021092 4.041544 2.083233 11 C 6.620134 3.978544 5.098540 3.769522 1.344630 12 C 4.107297 3.019456 5.806870 2.418975 1.447050 13 C 4.040395 2.883870 4.879155 1.403971 2.488054 14 C 2.848156 3.000142 5.886614 2.440457 3.845821 15 C 3.709843 3.815717 5.622982 2.950638 5.044875 16 C 1.733833 4.215532 7.176390 2.946044 4.277116 17 C 1.718188 6.320643 9.539692 4.992196 5.945800 18 C 2.540015 6.327650 8.793636 4.085002 5.341841 19 C 8.192342 11.533826 12.247626 7.961095 9.109707 20 C 3.986578 7.608090 9.488810 4.752984 6.032625 21 C 4.704460 8.688044 10.835317 6.071531 7.020405 22 C 6.078660 9.910111 11.628494 6.952385 7.917345 23 C 6.761590 10.173998 11.208469 6.746906 7.947475 24 C 6.293489 9.274303 9.912432 5.590738 7.088365 25 C 4.976619 7.960745 8.981076 4.460080 6.080397 26 C 5.267075 2.374287 3.622293 2.357729 2.981507 27 C 6.429282 3.622903 2.346721 2.645031 3.604535 28 C 7.598021 4.075488 1.344150 4.029395 4.607567 29 C 7.841178 3.615003 2.350914 4.942753 5.081031 30 C 6.922948 2.342537 3.607718 4.794667 4.657181 31 C 5.601184 1.355077 4.064835 3.683926 3.644717 32 H 8.071583 6.894773 6.652209 4.768817 3.124761 33 H 6.782384 3.354513 4.891325 4.247585 2.133606 34 H 4.136575 4.782295 5.734935 0.973745 3.224842 35 H 2.849048 2.277798 6.225107 3.357055 4.118161 36 H 2.454004 7.231828 10.618595 6.055286 6.873623 37 H 4.432086 8.697611 11.362801 6.578172 7.281039 38 H 6.777374 10.768731 12.672764 7.973602 8.765620 39 H 7.116483 9.714065 9.750735 5.771527 7.404530 40 H 4.916644 7.346871 7.977860 3.608649 5.581924 41 H 6.571458 4.511472 2.587532 2.246400 3.724343 42 H 8.874483 4.501377 2.595293 5.986057 6.044233 43 H 7.362050 2.555113 4.506137 5.764067 5.390330 44 H 4.146691 2.329388 6.146522 3.359889 2.075441 45 H 3.551591 3.863814 6.742553 2.711483 2.044778 46 H 4.201055 4.657263 5.508487 2.611019 5.165319 47 H 3.454931 4.392730 6.599489 3.935518 5.954272 48 H 4.605938 3.483703 4.903463 3.344518 5.239587 6 7 8 9 10 6 N 0.000000 7 N 2.261574 0.000000 8 N 4.460007 6.420206 0.000000 9 N 9.107271 11.201173 7.608817 0.000000 10 C 1.319966 1.359462 5.745071 9.890629 0.000000 11 C 2.203660 1.320929 5.642345 11.262758 2.087676 12 C 2.436749 3.601461 3.342587 9.949433 3.473514 13 C 3.301039 4.372329 2.957023 9.957833 4.271283 14 C 4.627538 5.866363 2.475145 10.022583 5.723435 15 C 5.745273 6.874998 3.183720 10.359693 6.756754 16 C 4.749414 6.432166 1.302589 8.869056 6.008137 17 C 6.083544 8.076492 2.304946 7.743333 7.401971 18 C 5.273548 7.379872 1.379672 6.845448 6.579395 19 C 8.197121 10.346882 6.483076 1.142774 9.064638 20 C 5.636284 7.864291 2.463583 5.370753 6.864411 21 C 6.542235 8.794899 3.728613 4.814083 7.733940 22 C 7.248668 9.504404 4.873129 3.492033 8.334008 23 C 7.152637 9.365005 5.080648 2.578011 8.140231 24 C 6.329657 8.492142 4.246444 3.494080 7.312482 25 C 5.518454 7.701681 2.866616 4.816193 6.633011 26 C 4.001679 4.279438 4.422272 11.301222 4.596949 27 C 4.347656 4.336342 5.189707 11.479606 4.677336 28 C 5.414201 4.874449 6.540369 12.795712 5.495926 29 C 6.107174 5.337175 7.209661 13.878026 6.174967 30 C 5.866385 5.286369 6.682399 13.740011 6.113403 31 C 4.881956 4.776802 5.351809 12.516634 5.373512 32 H 2.099061 2.151101 6.376888 9.606966 1.080750 33 H 3.231796 2.148185 6.119430 12.200751 3.147318 34 H 3.249801 4.993463 1.934692 8.120305 4.367737 35 H 5.106727 6.105564 3.316823 10.916271 6.143208 36 H 6.957692 8.977848 3.347684 7.701405 8.265779 37 H 6.922787 9.132440 4.069341 5.618062 8.141876 38 H 8.079065 10.320442 5.830872 3.476100 9.136307 39 H 6.572378 8.618457 4.885526 3.479824 7.429326 40 H 5.105040 7.173246 2.520481 5.630649 6.189015 41 H 4.139661 4.410083 4.940365 10.680970 4.481260 42 H 7.045333 6.047397 8.284181 14.881550 6.985966 43 H 6.664444 5.965941 7.440615 14.648057 6.887207 44 H 3.261239 3.970959 4.036906 10.863084 4.124721 45 H 2.518519 4.195536 2.731507 9.100537 3.753196 46 H 5.638487 6.899670 3.004242 9.637066 6.633301 47 H 6.651953 7.872847 3.486958 10.557070 7.727321 48 H 6.075683 6.860938 4.186454 11.317456 6.938789 11 12 13 14 15 11 C 0.000000 12 C 2.523124 0.000000 13 C 3.342690 1.553439 0.000000 14 C 4.760793 2.549697 1.564001 0.000000 15 C 5.837789 3.921570 2.560246 1.535660 0.000000 16 C 5.441722 2.968171 2.522184 1.506476 2.486584 17 C 7.229305 4.783740 4.815398 3.916938 4.677744 18 C 6.667759 4.358658 4.260321 3.669508 4.357291 19 C 10.322127 8.893886 8.894395 8.911455 9.277440 20 C 7.368661 5.321226 5.265639 4.932414 5.493621 21 C 8.357093 6.355766 6.504981 6.141276 6.782941 22 C 9.225670 7.425898 7.566652 7.337678 7.898949 23 C 9.208810 7.606153 7.593194 7.530167 7.942522 24 C 8.319921 6.767290 6.565803 6.588393 6.882194 25 C 7.355596 5.580086 5.316473 5.228337 5.571209 26 C 3.219832 2.513582 1.526088 2.537377 3.003503 27 C 3.606169 3.570244 2.532966 3.626761 3.678018 28 C 4.243946 4.706134 3.806362 4.775841 4.679703 29 C 4.551133 5.067336 4.350532 5.130849 5.122733 30 C 4.244879 4.385224 3.848741 4.426292 4.659299 31 C 3.583684 3.108465 2.562672 3.125054 3.627693 32 H 3.131134 4.459978 5.199406 6.632127 7.610295 33 H 1.080498 2.856059 3.534150 4.814759 5.837818 34 H 4.356596 2.649788 1.924536 2.492926 3.081094 35 H 4.879117 2.752751 2.167073 1.092283 2.154754 36 H 8.156599 5.743612 5.874963 4.953446 5.676428 37 H 8.611356 6.516154 6.800189 6.309153 7.060964 38 H 10.065306 8.286033 8.527573 8.268561 8.878088 39 H 8.555097 7.219273 6.903515 7.062002 7.222307 40 H 6.799599 5.096561 4.600848 4.603338 4.796913 41 H 3.908238 3.810099 2.725054 3.868090 3.826742 42 H 5.376644 6.112450 5.433391 6.182135 6.089737 43 H 4.901778 5.067766 4.697943 5.101306 5.373720 44 H 2.737134 1.090454 2.189946 2.811048 4.230028 45 H 3.310107 1.090338 2.180198 2.759374 4.195878 46 H 6.015947 4.218340 2.780383 2.169107 1.091956 47 H 6.795781 4.716200 3.511213 2.172043 1.092425 48 H 5.801663 4.243744 2.825075 2.174065 1.092276 16 17 18 19 20 16 C 0.000000 17 C 2.431480 0.000000 18 C 2.226695 1.366024 0.000000 19 C 7.735611 6.613971 5.702682 0.000000 20 C 3.596746 2.537691 1.474780 4.227983 0.000000 21 C 4.718814 3.032945 2.503700 3.719325 1.400228 22 C 5.974548 4.410135 3.775607 2.453322 2.420983 23 C 6.317290 5.203284 4.267448 1.435240 2.792743 24 C 5.537513 4.940871 3.765000 2.454113 2.420932 25 C 4.154526 3.758598 2.487103 3.720462 1.399735 26 C 3.866676 6.246293 5.751951 10.266206 6.754225 27 C 4.881386 7.243370 6.558774 10.509076 7.370143 28 C 6.136328 8.536014 7.912137 11.845893 8.751408 29 C 6.583700 8.991554 8.553196 12.889328 9.543483 30 C 5.872933 8.214740 7.956845 12.700925 9.083013 31 C 4.527430 6.850203 6.600152 11.456764 7.750252 32 H 6.802449 8.018306 7.107231 8.874839 7.182936 33 H 5.699520 7.621386 7.196258 11.229625 8.049263 34 H 2.459974 4.205687 3.185311 7.078458 3.781067 35 H 2.120284 4.267607 4.329735 9.791947 5.700018 36 H 3.489898 1.079738 2.208654 6.611225 2.940017 37 H 4.826064 2.749589 2.729335 4.584242 2.161085 38 H 6.862084 5.075052 4.648959 2.674406 3.403933 39 H 6.178168 5.878252 4.633723 2.675799 3.403943 40 H 3.775337 4.026447 2.686704 4.593953 2.150677 41 H 4.903157 7.146290 6.287913 9.752846 6.912642 42 H 7.648505 10.058721 9.630714 13.908574 10.615289 43 H 6.516420 8.773141 8.655576 13.591309 9.856596 44 H 3.360079 5.108326 4.957467 9.791372 6.064274 45 H 2.576491 3.939345 3.511299 8.032192 4.425257 46 H 2.770876 4.799769 4.200257 8.591333 5.101666 47 H 2.695991 4.490456 4.411476 9.465470 5.607192 48 H 3.439622 5.710912 5.410788 10.251089 6.537779 21 22 23 24 25 21 C 0.000000 22 C 1.385454 0.000000 23 C 2.407670 1.399686 0.000000 24 C 2.788568 2.426159 1.399076 0.000000 25 C 2.413925 2.788862 2.407865 1.386116 0.000000 26 C 8.018731 9.055756 9.005053 7.902866 6.698821 27 C 8.693419 9.596954 9.347450 8.132378 7.054752 28 C 10.076374 10.980486 10.708526 9.473457 8.420037 29 C 10.830709 11.834326 11.689337 10.510181 9.375560 30 C 10.304648 11.408198 11.425698 10.341135 9.117454 31 C 8.947980 10.075425 10.152783 9.118849 7.863032 32 H 7.964431 8.396505 8.095276 7.318617 6.831799 33 H 9.065208 10.021053 10.063944 9.158779 8.111523 34 H 5.107624 5.992933 5.825594 4.707065 3.523556 35 H 6.797428 8.065394 8.387657 7.533422 6.160565 36 H 2.937984 4.258199 5.272534 5.284030 4.284470 37 H 1.084422 2.133137 3.385599 3.872735 3.401577 38 H 2.147042 1.083883 2.157127 3.407792 3.872718 39 H 3.872531 3.407927 2.156551 1.083979 2.147729 40 H 3.395206 3.872362 3.390937 2.142467 1.083511 41 H 8.254743 9.043634 8.662263 7.394079 6.417953 42 H 11.908661 12.901404 12.728540 11.529726 10.416895 43 H 11.030870 12.186503 12.287561 11.249771 9.993590 44 H 7.015669 8.166306 8.473691 7.707530 6.482122 45 H 5.359842 6.445604 6.727280 6.011001 4.835393 46 H 6.457096 7.444881 7.319476 6.163770 4.932507 47 H 6.805826 7.964137 8.114146 7.148681 5.833187 48 H 7.841672 8.944388 8.939045 7.827664 6.545329 26 27 28 29 30 26 C 0.000000 27 C 1.393657 0.000000 28 C 2.405762 1.385393 0.000000 29 C 2.824788 2.428784 1.385024 0.000000 30 C 2.442884 2.786134 2.381102 1.390403 0.000000 31 C 1.394829 2.379037 2.720718 2.393831 1.384226 32 H 5.568181 5.507580 6.293866 7.062559 7.110290 33 H 3.045628 3.534423 3.913774 3.902546 3.453881 34 H 3.196733 3.608453 4.992898 5.876401 5.634895 35 H 2.757132 4.037077 4.994561 5.051379 4.096740 36 H 7.300305 8.318825 9.606292 10.031389 9.210178 37 H 8.322775 9.137737 10.506176 11.146200 10.495993 38 H 10.031683 10.617857 12.002477 12.826163 12.354083 39 H 8.123349 8.168146 9.456564 10.586536 10.559351 40 H 5.883109 6.123569 7.467995 8.473452 8.307091 41 H 2.145840 1.081624 2.146190 3.402934 3.867657 42 H 3.907760 3.404533 2.147297 1.083163 2.162447 43 H 3.409979 3.869049 3.377712 2.162441 1.083412 44 H 2.750913 3.991867 4.927980 4.986516 4.057072 45 H 3.461992 4.472099 5.693849 6.123965 5.431335 46 H 3.331750 3.673789 4.765507 5.473069 5.248694 47 H 4.010368 4.738584 5.660896 5.986129 5.426191 48 H 2.669008 3.200485 3.949932 4.266905 3.876843 31 32 33 34 35 31 C 0.000000 32 H 6.411265 0.000000 33 H 2.989114 4.161982 0.000000 34 H 4.434895 5.002973 4.923315 0.000000 35 H 2.822820 7.126176 4.726817 3.495374 0.000000 36 H 7.848171 8.835115 8.553885 5.246046 5.212633 37 H 9.117451 8.440296 9.252655 5.643159 6.812637 38 H 11.006516 9.157903 10.864304 7.017173 8.933960 39 H 9.413392 7.341724 9.421559 4.985700 8.069040 40 H 7.110405 6.451818 7.517429 2.732562 5.618390 41 H 3.366974 5.166681 4.113156 3.168184 4.519408 42 H 3.386732 7.825223 4.666456 6.929654 6.058275 43 H 2.135484 7.903188 3.974291 6.556537 4.569855 44 H 2.819000 5.160353 2.701746 3.630884 2.568490 45 H 4.112820 4.601837 3.799442 2.535749 3.069394 46 H 4.260823 7.379021 6.173111 2.651998 3.061239 47 H 4.435817 8.579799 6.761089 3.894903 2.513496 48 H 3.080820 7.832959 5.641782 3.747025 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.325870 0.000000 38 H 4.721348 2.457498 0.000000 39 H 6.296267 4.956638 4.302526 0.000000 40 H 4.753195 4.297692 4.956222 2.472345 0.000000 41 H 8.222341 8.810316 10.086800 7.326906 5.440916 42 H 11.094572 12.229143 13.897887 11.565434 9.495335 43 H 9.719463 11.138426 13.100527 11.520723 9.225579 44 H 6.000634 7.030450 8.970399 8.221462 6.048650 45 H 4.847103 5.477521 7.265779 6.574575 4.526556 46 H 5.809376 6.892385 8.470247 6.388953 4.051372 47 H 5.380474 6.991459 8.894615 7.565828 5.171904 48 H 6.707325 8.122026 9.934056 8.091077 5.705709 41 42 43 44 45 41 H 0.000000 42 H 4.287671 0.000000 43 H 4.950654 2.519164 0.000000 44 H 4.474918 5.983972 4.536541 0.000000 45 H 4.542170 7.179718 6.086904 1.772582 0.000000 46 H 3.510619 6.432156 6.084420 4.762687 4.407055 47 H 4.905185 6.904459 6.008333 4.911763 4.849996 48 H 3.556204 5.167114 4.576955 4.427558 4.754712 46 47 48 46 H 0.000000 47 H 1.776114 0.000000 48 H 1.774463 1.771352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321424 0.0729855 0.0655067 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7163672922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.6739178971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000138 0.000289 -0.000405 Rot= 1.000000 -0.000003 0.000022 0.000000 Ang= 0.00 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 7.99D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 3635 146. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 2796 2677. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99389509 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000041380 0.000188472 0.000029991 2 9 -0.000020850 -0.000021830 -0.000018014 3 9 0.000034159 0.000059692 0.000022788 4 8 -0.000000986 0.000004452 -0.000058594 5 7 0.000025181 -0.000058617 -0.000077963 6 7 -0.000025021 0.000043270 0.000048464 7 7 -0.000038594 0.000077084 0.000077919 8 7 0.000013184 0.000049248 0.000010542 9 7 0.029601121 -0.017253731 0.026624080 10 6 0.000028423 -0.000049198 -0.000050607 11 6 0.000030974 -0.000018717 -0.000025265 12 6 0.000007751 0.000124018 -0.000064350 13 6 0.000045328 -0.000279129 0.000123715 14 6 0.000021581 0.000055322 0.000002284 15 6 -0.000022044 0.000043600 -0.000017301 16 6 -0.000144890 -0.000277731 -0.000109143 17 6 0.000014471 -0.000081744 -0.000013631 18 6 -0.000016817 0.000026685 -0.000000825 19 6 -0.029091902 0.016784491 -0.026114651 20 6 0.000077864 0.000022387 0.000081881 21 6 -0.000157903 -0.000153009 -0.000168023 22 6 0.000468774 0.000068564 -0.000144901 23 6 -0.000629142 0.000451983 -0.000605048 24 6 -0.000054405 0.000051582 0.000433266 25 6 -0.000032475 0.000288922 -0.000011335 26 6 -0.000020882 0.000132549 0.000038068 27 6 -0.000054084 -0.000090637 -0.000053021 28 6 -0.000036666 -0.000067287 -0.000025738 29 6 0.000000704 0.000011856 0.000002761 30 6 0.000016491 0.000023915 0.000007476 31 6 0.000014614 0.000006429 0.000006845 32 1 0.000003784 -0.000009073 -0.000003677 33 1 0.000001730 -0.000021199 -0.000010679 34 1 0.000016380 0.000053831 0.000044486 35 1 0.000029344 0.000051908 0.000033826 36 1 -0.000011048 -0.000025039 -0.000017216 37 1 -0.000019127 -0.000000215 -0.000008157 38 1 -0.000004799 -0.000014553 0.000011304 39 1 -0.000039254 -0.000113396 -0.000019971 40 1 -0.000071374 -0.000128105 -0.000028974 41 1 0.000014884 0.000033150 0.000020930 42 1 0.000008067 0.000013060 0.000005451 43 1 -0.000006592 -0.000006755 0.000000277 44 1 -0.000028920 -0.000026094 0.000034071 45 1 -0.000006355 0.000020854 0.000008033 46 1 0.000007472 0.000005641 -0.000012241 47 1 -0.000001790 0.000001081 -0.000007351 48 1 0.000012257 0.000002010 -0.000001778 ------------------------------------------------------------------- Cartesian Forces: Max 0.029601121 RMS 0.005065402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043390568 RMS 0.002691966 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312772 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27647 -0.00003 0.00000 -0.00003 -0.00003 3.27644 R2 3.24690 0.00004 0.00000 0.00005 0.00005 3.24695 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54008 0.00000 0.00000 0.00000 0.00000 2.54008 R5 2.65312 -0.00002 0.00000 -0.00003 -0.00003 2.65310 R6 1.84011 0.00001 0.00000 0.00001 0.00001 1.84013 R7 2.55533 0.00000 0.00000 0.00000 0.00000 2.55533 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73453 0.00000 0.00000 0.00000 0.00000 2.73453 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46154 0.00002 0.00000 0.00002 0.00002 2.46156 R14 2.60720 0.00001 0.00000 0.00001 0.00001 2.60721 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93557 0.00003 0.00000 0.00003 0.00003 2.93561 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R21 2.95553 -0.00003 0.00000 -0.00003 -0.00003 2.95550 R22 2.88389 0.00002 0.00000 0.00002 0.00002 2.88391 R23 2.90198 -0.00001 0.00000 -0.00002 -0.00002 2.90196 R24 2.84683 0.00000 0.00000 -0.00001 -0.00001 2.84682 R25 2.06412 0.00000 0.00000 0.00000 0.00000 2.06411 R26 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R27 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58141 0.00000 0.00000 0.00000 0.00000 2.58141 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78693 0.00006 0.00000 0.00007 0.00007 2.78700 R32 2.71221 0.00085 0.00000 0.00098 0.00098 2.71319 R33 2.64605 -0.00012 0.00000 -0.00013 -0.00013 2.64591 R34 2.64512 -0.00012 0.00000 -0.00013 -0.00013 2.64498 R35 2.61813 0.00015 0.00000 0.00017 0.00017 2.61830 R36 2.04926 0.00001 0.00000 0.00002 0.00002 2.04928 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04826 R39 2.64387 -0.00030 0.00000 -0.00035 -0.00035 2.64352 R40 2.61938 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04754 0.00001 0.00000 0.00001 0.00001 2.04755 R43 2.63363 0.00000 0.00000 0.00000 0.00000 2.63363 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R46 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R48 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56303 0.00000 0.00000 -0.00001 -0.00001 1.56303 A2 1.86181 -0.00002 0.00000 -0.00002 -0.00002 1.86179 A3 1.91280 0.00000 0.00000 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3.13264 D122 0.00095 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00817 0.00001 0.00000 0.00001 0.00001 -0.00816 D124 -3.13987 0.00000 0.00000 0.00001 0.00001 -3.13986 Item Value Threshold Converged? Maximum Force 0.043391 0.000002 NO RMS Force 0.002692 0.000001 NO Maximum Displacement 0.033229 0.000006 NO RMS Displacement 0.003128 0.000004 NO Predicted change in Energy=-2.214467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995174 7.919454 6.672217 2 9 0 -2.007173 10.821966 2.840743 3 9 0 2.392000 9.458170 -0.015801 4 8 0 1.073557 8.396879 4.464008 5 7 0 1.124981 11.167286 5.086305 6 7 0 2.153658 10.900196 5.922361 7 7 0 2.719986 12.534044 4.464785 8 7 0 -0.509021 7.367481 6.489321 9 7 0 3.791607 4.280777 11.991908 10 6 0 3.080986 11.744737 5.511115 11 6 0 1.483162 12.136504 4.225867 12 6 0 -0.100401 10.399752 5.143601 13 6 0 -0.063698 9.173439 4.190692 14 6 0 -1.364123 8.323824 4.372605 15 6 0 -1.373061 7.106795 3.436130 16 6 0 -1.497013 7.864635 5.801223 17 6 0 -2.211776 7.228811 8.036604 18 6 0 -0.891019 7.009169 7.765724 19 6 0 2.995795 4.748503 11.274259 20 6 0 0.109321 6.432036 8.682960 21 6 0 -0.122208 6.375576 10.062688 22 6 0 0.817342 5.819039 10.915478 23 6 0 2.015998 5.319461 10.393690 24 6 0 2.263981 5.380408 9.018304 25 6 0 1.313494 5.932402 8.173653 26 6 0 0.058902 9.655761 2.748015 27 6 0 1.179895 9.324325 1.989193 28 6 0 1.299740 9.794714 0.691624 29 6 0 0.338432 10.596773 0.099274 30 6 0 -0.785117 10.934604 0.845415 31 6 0 -0.903450 10.462879 2.141393 32 1 0 4.050193 11.797474 5.986382 33 1 0 0.820270 12.516784 3.462036 34 1 0 0.913312 7.957769 5.318232 35 1 0 -2.219548 8.960547 4.136146 36 1 0 -2.762078 7.009401 8.939298 37 1 0 -1.035851 6.782523 10.481783 38 1 0 0.631991 5.779894 11.982686 39 1 0 3.195098 4.996631 8.617348 40 1 0 1.500719 5.977387 7.107383 41 1 0 1.953330 8.702842 2.419854 42 1 0 0.466878 10.946809 -0.917691 43 1 0 -1.568755 11.559450 0.434002 44 1 0 -0.938693 11.052361 4.897719 45 1 0 -0.208521 10.064209 6.175376 46 1 0 -0.492502 6.486892 3.616985 47 1 0 -2.268493 6.504261 3.605087 48 1 0 -1.366319 7.427373 2.391978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.907231 0.000000 3 F 8.724613 5.419640 0.000000 4 O 4.653890 4.243458 4.788875 0.000000 5 N 5.480803 3.869391 5.527920 2.839904 0.000000 6 N 5.996464 5.178321 6.115391 3.091926 1.352221 7 N 7.670088 5.283441 5.444651 4.452736 2.190515 8 N 2.553249 5.243095 7.423174 2.768774 4.367715 9 N 9.359460 12.655309 13.151022 8.999965 10.110502 10 C 7.273285 5.819945 6.020789 4.041579 2.083236 11 C 6.619942 3.978569 5.098157 3.769520 1.344630 12 C 4.107098 3.019469 5.806726 2.418992 1.447050 13 C 4.040297 2.883938 4.879150 1.403958 2.488073 14 C 2.848167 3.000138 5.886706 2.440487 3.845814 15 C 3.709977 3.815636 5.623208 2.950727 5.044887 16 C 1.733817 4.215508 7.176457 2.946058 4.277086 17 C 1.718212 6.320569 9.539707 4.992117 5.945569 18 C 2.540047 6.327610 8.793631 4.084926 5.341673 19 C 8.193011 11.534333 12.247897 7.961480 9.109967 20 C 3.986651 7.608057 9.488759 4.752885 6.032420 21 C 4.704550 8.687921 10.835108 6.071304 7.019997 22 C 6.078839 9.910020 11.628227 6.952148 7.916921 23 C 6.761743 10.174010 11.208380 6.746838 7.947283 24 C 6.293615 9.274458 9.912597 5.590869 7.088433 25 C 4.976676 7.960816 8.981168 4.460121 6.080400 26 C 5.267021 2.374299 3.622301 2.357741 2.981415 27 C 6.429276 3.622909 2.346723 2.645029 3.604390 28 C 7.598051 4.075491 1.344151 4.029390 4.607355 29 C 7.841208 3.615000 2.350914 4.942757 5.080810 30 C 6.922940 2.342528 3.607717 4.794678 4.657012 31 C 5.601133 1.355078 4.064839 3.683946 3.644616 32 H 8.071345 6.894805 6.651928 4.768860 3.124762 33 H 6.782207 3.354527 4.890889 4.247555 2.133599 34 H 4.136545 4.782343 5.734948 0.973752 3.224840 35 H 2.849057 2.277730 6.225164 3.357046 4.118055 36 H 2.454014 7.231729 10.618605 6.055197 6.873339 37 H 4.432195 8.697474 11.362592 6.577944 7.280557 38 H 6.777545 10.768602 12.672451 7.973337 8.765106 39 H 7.116593 9.714284 9.750977 5.771729 7.404771 40 H 4.916711 7.347072 7.978093 3.608855 5.582202 41 H 6.571452 4.511476 2.587540 2.246371 3.724192 42 H 8.874536 4.501371 2.595293 5.986059 6.043980 43 H 7.362036 2.555092 4.506137 5.764080 5.390170 44 H 4.146452 2.329352 6.146352 3.359887 2.075457 45 H 3.551374 3.863822 6.742452 2.711548 2.044769 46 H 4.201195 4.657214 5.508719 2.611138 5.165389 47 H 3.455160 4.392617 6.599742 3.935613 5.954282 48 H 4.606057 3.483582 4.903722 3.344585 5.239554 6 7 8 9 10 6 N 0.000000 7 N 2.261573 0.000000 8 N 4.459975 6.420172 0.000000 9 N 9.129020 11.221514 7.635549 0.000000 10 C 1.319966 1.359461 5.745033 9.910417 0.000000 11 C 2.203659 1.320929 5.642304 11.285068 2.087675 12 C 2.436739 3.601469 3.342544 9.974413 3.473511 13 C 3.301066 4.372378 2.956940 9.983011 4.271315 14 C 4.627550 5.866379 2.475132 10.048958 5.723447 15 C 5.745345 6.875042 3.183787 10.385640 6.756820 16 C 4.749390 6.432148 1.302601 8.895962 6.008114 17 C 6.083265 8.076241 2.304927 7.770196 7.401690 18 C 5.273342 7.379688 1.379679 6.872537 6.579186 19 C 8.197276 10.346964 6.483703 1.169233 9.064677 20 C 5.636016 7.864037 2.463627 5.397804 6.864123 21 C 6.541718 8.794392 3.728599 4.840250 7.733380 22 C 7.248111 9.503830 4.873169 3.517273 8.333374 23 C 7.152366 9.364706 5.080768 2.604986 8.139896 24 C 6.329699 8.492172 4.246617 3.519255 7.312493 25 C 5.518440 7.701663 2.866703 4.842312 6.632977 26 C 4.001636 4.279390 4.422232 11.325772 4.596906 27 C 4.347574 4.336212 5.189685 11.502728 4.677231 28 C 5.414044 4.874194 6.540364 12.818320 5.495719 29 C 6.107000 5.336900 7.209661 13.901474 6.174743 30 C 5.866256 5.286189 6.682385 13.764597 6.113250 31 C 4.881892 4.776731 5.351779 12.541714 5.373446 32 H 2.099059 2.151103 6.376850 9.624654 1.080750 33 H 3.231792 2.148191 6.119379 12.223723 3.147320 34 H 3.249816 4.993469 1.934663 8.145110 4.367739 35 H 5.106636 6.105480 3.316805 10.942908 6.143120 36 H 6.957346 8.977526 3.347667 7.727524 8.265425 37 H 6.922177 9.131844 4.069333 5.643010 8.141219 38 H 8.078397 10.319743 5.830900 3.497230 9.135543 39 H 6.572643 8.618707 4.885685 3.500847 7.429579 40 H 5.105355 7.173541 2.520599 5.655550 6.189317 41 H 4.139571 4.409944 4.940337 10.703184 4.481142 42 H 7.045120 6.047054 8.284190 14.904616 6.985686 43 H 6.664312 5.965764 7.440600 14.673028 6.887053 44 H 3.261239 3.970988 4.036850 10.888417 4.124738 45 H 2.518488 4.195517 2.731520 9.125852 3.753169 46 H 5.638633 6.899775 3.004334 9.662291 6.633437 47 H 6.652024 7.872883 3.487076 10.583359 7.727384 48 H 6.075717 6.860940 4.186499 11.343013 6.938816 11 12 13 14 15 11 C 0.000000 12 C 2.523136 0.000000 13 C 3.342718 1.553456 0.000000 14 C 4.760787 2.549687 1.563983 0.000000 15 C 5.837779 3.921567 2.560237 1.535652 0.000000 16 C 5.441695 2.968132 2.522136 1.506474 2.486635 17 C 7.229089 4.783538 4.815273 3.916945 4.677894 18 C 6.667599 4.358515 4.260208 3.669523 4.357439 19 C 10.322327 8.894269 8.894801 8.912050 9.278184 20 C 7.368451 5.321073 5.265520 4.932450 5.493813 21 C 8.356673 6.355461 6.504752 6.141259 6.783110 22 C 9.225214 7.425614 7.566438 7.337705 7.899166 23 C 9.208584 7.606046 7.593120 7.530264 7.942791 24 C 8.319973 6.767381 6.565898 6.588577 6.882525 25 C 7.355589 5.580102 5.316480 5.228432 5.571436 26 C 3.219728 2.513510 1.526100 2.537390 3.003539 27 C 3.605972 3.570153 2.532961 3.626801 3.678131 28 C 4.243642 4.706014 3.806366 4.775909 4.679859 29 C 4.550818 5.067211 4.350550 5.130921 5.122867 30 C 4.244656 4.385123 3.848769 4.426340 4.659357 31 C 3.583569 3.108395 2.562706 3.125073 3.627696 32 H 3.131134 4.459971 5.199439 6.632144 7.610384 33 H 1.080498 2.856068 3.534162 4.814730 5.837753 34 H 4.356582 2.649790 1.924512 2.492973 3.081228 35 H 4.879017 2.752645 2.167022 1.092282 2.154753 36 H 8.156327 5.743372 5.874825 4.953450 5.676593 37 H 8.610866 6.515796 6.799955 6.309154 7.061167 38 H 10.064751 8.285684 8.527326 8.268577 8.878317 39 H 8.555327 7.219484 6.903677 7.062191 7.222595 40 H 6.799864 5.096797 4.601004 4.603487 4.797110 41 H 3.908039 3.810002 2.725019 3.868125 3.826886 42 H 5.376281 6.112311 5.433409 6.182221 6.089897 43 H 4.901574 5.067670 4.697974 5.101347 5.373752 44 H 2.737176 1.090454 2.189944 2.810988 4.229943 45 H 3.310103 1.090339 2.180233 2.759409 4.195941 46 H 6.015987 4.218385 2.780386 2.169102 1.091957 47 H 6.795766 4.716195 3.511205 2.172045 1.092425 48 H 5.801603 4.243702 2.825055 2.174055 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431478 0.000000 18 C 2.226727 1.366022 0.000000 19 C 7.736261 6.614615 5.703311 0.000000 20 C 3.596812 2.537738 1.474818 4.228575 0.000000 21 C 4.718842 3.033038 2.503709 3.719840 1.400158 22 C 5.974639 4.410320 3.775693 2.453656 2.420990 23 C 6.317429 5.203417 4.267561 1.435756 2.792819 24 C 5.537695 4.940924 3.765083 2.454423 2.420937 25 C 4.154624 3.758588 2.487110 3.720955 1.399665 26 C 3.866663 6.246218 5.751887 10.266614 6.754148 27 C 4.881404 7.243328 6.558730 10.509429 7.370074 28 C 6.136370 8.536002 7.912115 11.846223 8.751351 29 C 6.583742 8.991548 8.553181 12.889691 9.543437 30 C 5.872949 8.214710 7.956816 12.701335 9.082965 31 C 4.527421 6.850141 6.600103 11.457200 7.750194 32 H 6.802426 8.018001 7.107004 8.874762 7.182613 33 H 5.699482 7.621197 7.196115 11.229868 8.049079 34 H 2.460004 4.205603 3.185227 7.078869 3.780960 35 H 2.120273 4.267616 4.329745 9.792536 5.700045 36 H 3.489890 1.079736 2.208651 6.611869 2.940067 37 H 4.826104 2.749704 2.729344 4.584695 2.161023 38 H 6.862163 5.075227 4.649026 2.674548 3.403918 39 H 6.178342 5.878279 4.633781 2.675904 3.403926 40 H 3.775468 4.026429 2.686708 4.594373 2.150614 41 H 4.903174 7.146241 6.287859 9.753154 6.912556 42 H 7.648560 10.058733 9.630711 13.908921 10.615250 43 H 6.516430 8.773110 8.655548 13.591736 9.856552 44 H 3.360006 5.108119 4.957330 9.791787 6.064140 45 H 2.576495 3.939122 3.511165 8.032620 4.425120 46 H 2.770941 4.799935 4.200431 8.592092 5.101892 47 H 2.696074 4.490717 4.411719 9.466342 5.607497 48 H 3.439656 5.711045 5.410910 10.251795 6.537941 21 22 23 24 25 21 C 0.000000 22 C 1.385546 0.000000 23 C 2.407668 1.399506 0.000000 24 C 2.788368 2.425785 1.398892 0.000000 25 C 2.413731 2.788659 2.407856 1.386202 0.000000 26 C 8.018532 9.055557 9.005002 7.903008 6.698877 27 C 8.693212 9.596720 9.347384 8.132535 7.054824 28 C 10.076174 10.980249 10.708454 9.473618 8.420119 29 C 10.830527 11.834119 11.689279 10.510342 9.375644 30 C 10.304480 11.408025 11.425657 10.341286 9.117525 31 C 8.947810 10.075264 10.152750 9.118993 7.863093 32 H 7.963805 8.395773 8.094873 7.318596 6.831746 33 H 9.064840 10.020659 10.063750 9.158836 8.111517 34 H 5.107397 5.992707 5.825535 4.707189 3.523591 35 H 6.797412 8.065427 8.387742 7.533584 6.160642 36 H 2.938138 4.258462 5.272682 5.284046 4.284441 37 H 1.084430 2.133241 3.385571 3.872543 3.401410 38 H 2.147101 1.083891 2.156938 3.407425 3.872523 39 H 3.872339 3.407562 2.156359 1.083987 2.147781 40 H 3.395037 3.872166 3.390899 2.142562 1.083517 41 H 8.254511 9.043363 8.662174 7.394228 6.418017 42 H 11.908482 12.901192 12.728479 11.529892 10.416986 43 H 11.030714 12.186349 12.287526 11.249918 9.993659 44 H 7.015403 8.166072 8.473609 7.707619 6.482135 45 H 5.359539 6.445341 6.727205 6.011114 4.835440 46 H 6.457290 7.445113 7.319781 6.164150 4.932778 47 H 6.806153 7.964529 8.114540 7.149076 5.833477 48 H 7.841804 8.944561 8.939282 7.827984 6.545541 26 27 28 29 30 26 C 0.000000 27 C 1.393659 0.000000 28 C 2.405770 1.385392 0.000000 29 C 2.824795 2.428781 1.385024 0.000000 30 C 2.442886 2.786126 2.381099 1.390403 0.000000 31 C 1.394830 2.379033 2.720721 2.393836 1.384228 32 H 5.568156 5.507504 6.293687 7.062358 7.110155 33 H 3.045482 3.534175 3.913405 3.902150 3.453587 34 H 3.196749 3.608468 4.992914 5.876423 5.634917 35 H 2.757094 4.037073 4.994592 5.051419 4.096755 36 H 7.300215 8.318773 9.606272 10.031372 9.210132 37 H 8.322568 9.137525 10.505973 11.146015 10.495819 38 H 10.031446 10.617584 12.002197 12.825910 12.353867 39 H 8.123564 8.168380 9.456801 10.586771 10.559573 40 H 5.883312 6.123789 7.468221 8.473678 8.307303 41 H 2.145833 1.081625 2.146192 3.402934 3.867649 42 H 3.907768 3.404530 2.147296 1.083163 2.162449 43 H 3.409978 3.869041 3.377710 2.162441 1.083412 44 H 2.750803 3.991748 4.927829 4.986350 4.056922 45 H 3.461958 4.472053 5.693770 6.123871 5.431255 46 H 3.331799 3.673915 4.765664 5.473195 5.248749 47 H 4.010398 4.738697 5.661063 5.986270 5.426245 48 H 2.669031 3.200604 3.950110 4.267055 3.876896 31 32 33 34 35 31 C 0.000000 32 H 6.411213 0.000000 33 H 2.988952 4.161986 0.000000 34 H 4.434918 5.002977 4.923285 0.000000 35 H 2.822792 7.126091 4.726705 3.495382 0.000000 36 H 7.848090 8.834727 8.553648 5.245952 5.212636 37 H 9.117272 8.439562 9.252231 5.642933 6.812637 38 H 11.006315 9.157021 10.863821 7.016924 8.933980 39 H 9.413605 7.341978 9.421770 4.985886 8.069212 40 H 7.110606 6.452122 7.517664 2.732768 5.618530 41 H 3.366966 5.166595 4.112921 3.168180 4.519400 42 H 3.386737 7.824961 4.666017 6.929675 6.058333 43 H 2.135482 7.903047 3.974030 6.556558 4.569869 44 H 2.818876 5.160364 2.701791 3.630875 2.568321 45 H 4.112770 4.601801 3.799441 2.535802 3.069325 46 H 4.260836 7.379188 6.173085 2.652175 3.061239 47 H 4.435809 8.579887 6.761018 3.895053 2.513515 48 H 3.080801 7.833015 5.641657 3.747132 2.474014 36 37 38 39 40 36 H 0.000000 37 H 2.326069 0.000000 38 H 4.721610 2.457574 0.000000 39 H 6.296256 4.956455 4.302152 0.000000 40 H 4.753147 4.297558 4.956034 2.472407 0.000000 41 H 8.222285 8.810081 10.086492 7.327136 5.441129 42 H 11.094574 12.228961 13.897626 11.565673 9.495567 43 H 9.719415 11.138263 13.100330 11.520939 9.225785 44 H 6.000385 7.030130 8.970101 8.221663 6.048860 45 H 4.846831 5.477141 7.265443 6.574815 4.526837 46 H 5.809561 6.892609 8.470494 6.389280 4.051592 47 H 5.380762 6.991837 8.895037 7.566144 5.172102 48 H 6.707477 8.122191 9.934239 8.091369 5.705910 41 42 43 44 45 41 H 0.000000 42 H 4.287673 0.000000 43 H 4.950646 2.519167 0.000000 44 H 4.474802 5.983792 4.536396 0.000000 45 H 4.542121 7.179607 6.086818 1.772570 0.000000 46 H 3.510792 6.432307 6.084451 4.762655 4.407177 47 H 4.905337 6.904637 6.008356 4.911668 4.850062 48 H 3.556356 5.167296 4.576976 4.427431 4.754735 46 47 48 46 H 0.000000 47 H 1.776115 0.000000 48 H 1.774459 1.771352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2319990 0.0729356 0.0654564 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.8504762181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.8080363704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000887 -0.000222 0.000344 Rot= 1.000000 0.000000 -0.000012 -0.000024 Ang= 0.00 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 9.55D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 3620 723. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3656 3566. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99437531 A.U. after 11 cycles NFock= 11 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 0.000048207 0.000158390 0.000073929 2 9 -0.000020473 -0.000022780 -0.000015049 3 9 0.000029874 0.000057944 0.000024181 4 8 -0.000009057 -0.000007878 -0.000045574 5 7 0.000024589 -0.000061511 -0.000076535 6 7 -0.000022613 0.000039201 0.000047123 7 7 -0.000038734 0.000069880 0.000071668 8 7 0.000025406 0.000034459 0.000012883 9 7 -0.015151591 0.009020296 -0.013707915 10 6 0.000025459 -0.000045329 -0.000044458 11 6 0.000027875 -0.000012767 -0.000023036 12 6 0.000008360 0.000120263 -0.000061114 13 6 0.000050333 -0.000243335 0.000115641 14 6 0.000018719 0.000062223 0.000000933 15 6 -0.000021142 0.000035481 -0.000014160 16 6 -0.000101429 -0.000289357 -0.000096138 17 6 -0.000014608 -0.000065415 -0.000008850 18 6 0.000020394 0.000024868 -0.000013066 19 6 0.014793580 -0.008966683 0.013430560 20 6 -0.000020313 0.000067583 -0.000000903 21 6 -0.000065329 -0.000215925 0.000037712 22 6 -0.000086925 0.000289137 0.000114396 23 6 0.000371309 -0.000148340 0.000310554 24 6 0.000081808 0.000069515 -0.000210333 25 6 0.000161627 0.000186553 0.000044801 26 6 -0.000021787 0.000119410 0.000032337 27 6 -0.000051974 -0.000088814 -0.000049249 28 6 -0.000031613 -0.000064416 -0.000025727 29 6 -0.000000255 0.000011464 0.000002930 30 6 0.000017359 0.000023626 0.000007664 31 6 0.000013077 0.000005178 0.000005459 32 1 0.000003677 -0.000008803 -0.000003902 33 1 0.000002835 -0.000019882 -0.000010909 34 1 0.000025967 0.000060078 0.000029610 35 1 0.000026762 0.000048809 0.000033944 36 1 -0.000015732 -0.000023816 -0.000012711 37 1 0.000005903 -0.000014721 0.000008955 38 1 -0.000003895 -0.000011699 -0.000008478 39 1 -0.000056697 -0.000103987 -0.000015148 40 1 -0.000049991 -0.000134549 -0.000010749 41 1 0.000015338 0.000032310 0.000018883 42 1 0.000007637 0.000012878 0.000005579 43 1 -0.000006401 -0.000006700 0.000000260 44 1 -0.000027315 -0.000024056 0.000033618 45 1 -0.000004942 0.000021065 0.000008486 46 1 0.000006906 0.000005847 -0.000012055 47 1 -0.000001711 0.000000674 -0.000007811 48 1 0.000011528 0.000003633 0.000001763 ------------------------------------------------------------------- Cartesian Forces: Max 0.015151591 RMS 0.002607925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022334534 RMS 0.001385955 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314646 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 0.00000 0.00000 0.00001 0.00001 3.27645 R2 3.24695 -0.00002 0.00000 -0.00004 -0.00004 3.24691 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54008 0.00000 0.00000 -0.00001 -0.00001 2.54007 R5 2.65310 -0.00002 0.00000 -0.00004 -0.00004 2.65306 R6 1.84013 -0.00001 0.00000 -0.00001 -0.00001 1.84011 R7 2.55533 0.00000 0.00000 0.00001 0.00001 2.55533 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73453 0.00000 0.00000 -0.00001 -0.00001 2.73452 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46156 0.00000 0.00000 -0.00001 -0.00001 2.46155 R14 2.60721 -0.00001 0.00000 -0.00002 -0.00002 2.60720 R15 2.20953 -0.02233 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93561 0.00003 0.00000 0.00006 0.00006 2.93567 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06044 0.00000 0.00000 0.00000 0.00000 2.06045 R21 2.95550 -0.00002 0.00000 -0.00004 -0.00004 2.95546 R22 2.88391 0.00002 0.00000 0.00003 0.00003 2.88395 R23 2.90196 -0.00001 0.00000 -0.00003 -0.00003 2.90193 R24 2.84682 0.00000 0.00000 0.00000 0.00000 2.84682 R25 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R26 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 R27 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58141 0.00000 0.00000 0.00000 0.00000 2.58141 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78700 -0.00003 0.00000 -0.00007 -0.00007 2.78693 R32 2.71319 -0.00044 0.00000 -0.00098 -0.00098 2.71221 R33 2.64591 0.00006 0.00000 0.00013 0.00013 2.64604 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64511 R35 2.61830 -0.00008 0.00000 -0.00017 -0.00017 2.61813 R36 2.04928 -0.00001 0.00000 -0.00001 -0.00001 2.04926 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04826 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64352 0.00016 0.00000 0.00035 0.00035 2.64387 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61938 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04755 0.00000 0.00000 -0.00001 -0.00001 2.04754 R43 2.63363 0.00000 0.00000 0.00001 0.00001 2.63364 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R46 2.04397 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R48 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61581 0.00000 0.00000 0.00000 0.00000 2.61581 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56303 0.00000 0.00000 0.00001 0.00001 1.56304 A2 1.86179 -0.00001 0.00000 -0.00002 -0.00002 1.86177 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11175 -0.00001 0.00000 -0.00003 -0.00003 2.11171 A5 2.25652 0.00002 0.00000 0.00004 0.00004 2.25656 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78556 0.00000 0.00000 0.00000 0.00000 1.78556 A8 1.95824 -0.00001 0.00000 -0.00003 -0.00003 1.95821 A9 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A10 2.12262 0.00000 0.00000 -0.00001 -0.00001 2.12262 A11 2.15109 0.00000 0.00000 0.00001 0.00001 2.15110 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A13 2.14436 -0.00001 0.00000 -0.00002 -0.00002 2.14434 A14 2.20979 0.00001 0.00000 0.00002 0.00002 2.20980 A15 1.95457 0.00001 0.00000 0.00001 0.00001 1.95458 A16 1.90141 0.00002 0.00000 0.00004 0.00004 1.90145 A17 1.85946 -0.00001 0.00000 -0.00003 -0.00003 1.85943 A18 1.93081 -0.00002 0.00000 -0.00004 -0.00004 1.93077 A19 1.91758 0.00002 0.00000 0.00005 0.00005 1.91763 A20 1.89792 -0.00002 0.00000 -0.00004 -0.00004 1.89788 A21 1.91385 0.00001 0.00000 0.00003 0.00003 1.91387 A22 1.92881 0.00006 0.00000 0.00013 0.00013 1.92894 A23 1.86897 0.00001 0.00000 0.00002 0.00002 1.86899 A24 1.91542 -0.00001 0.00000 -0.00002 -0.00002 1.91540 A25 1.90952 -0.00008 0.00000 -0.00019 -0.00019 1.90934 A26 1.92671 0.00001 0.00000 0.00002 0.00002 1.92673 A27 1.94382 0.00001 0.00000 0.00002 0.00002 1.94384 A28 1.92755 -0.00001 0.00000 -0.00002 -0.00002 1.92753 A29 1.88528 -0.00004 0.00000 -0.00010 -0.00010 1.88518 A30 1.91370 0.00004 0.00000 0.00010 0.00010 1.91380 A31 1.90224 0.00001 0.00000 0.00003 0.00003 1.90227 A32 1.89009 -0.00001 0.00000 -0.00003 -0.00003 1.89006 A33 1.92220 0.00000 0.00000 0.00000 0.00000 1.92220 A34 1.92578 0.00001 0.00000 0.00003 0.00003 1.92581 A35 1.92871 -0.00001 0.00000 -0.00002 -0.00002 1.92869 A36 1.89891 0.00000 0.00000 0.00000 0.00000 1.89891 A37 1.89649 -0.00001 0.00000 -0.00002 -0.00002 1.89647 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98459 0.00000 0.00000 0.00001 0.00001 1.98460 A40 2.14478 0.00001 0.00000 0.00002 0.00002 2.14480 A41 2.15361 -0.00001 0.00000 -0.00002 -0.00002 2.15359 A42 1.92623 -0.00001 0.00000 -0.00003 -0.00003 1.92620 A43 2.10968 0.00000 0.00000 -0.00001 -0.00001 2.10967 A44 2.24706 0.00002 0.00000 0.00004 0.00004 2.24710 A45 1.99259 0.00002 0.00000 0.00004 0.00004 1.99263 A46 2.08198 -0.00001 0.00000 -0.00002 -0.00002 2.08196 A47 2.20856 -0.00001 0.00000 -0.00003 -0.00003 2.20853 A48 2.11353 -0.00002 0.00000 -0.00005 -0.00005 2.11348 A49 2.09085 -0.00003 0.00000 -0.00006 -0.00006 2.09079 A50 2.07880 0.00005 0.00000 0.00011 0.00011 2.07891 A51 2.10665 0.00001 0.00000 0.00001 0.00001 2.10666 A52 2.10019 0.00001 0.00000 0.00002 0.00002 2.10021 A53 2.07622 -0.00002 0.00000 -0.00004 -0.00004 2.07619 A54 2.08828 -0.00005 0.00000 -0.00010 -0.00010 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09517 0.00002 0.00000 0.00005 0.00005 2.09522 A57 2.09183 -0.00002 0.00000 -0.00004 -0.00004 2.09179 A58 2.09366 -0.00002 0.00000 -0.00004 -0.00004 2.09361 A59 2.09769 0.00004 0.00000 0.00008 0.00008 2.09777 A60 2.08850 -0.00005 0.00000 -0.00011 -0.00011 2.08839 A61 2.09500 0.00003 0.00000 0.00006 0.00006 2.09506 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10637 0.00001 0.00000 0.00001 0.00001 2.10638 A64 2.08510 0.00001 0.00000 0.00002 0.00002 2.08512 A65 2.09172 -0.00002 0.00000 -0.00004 -0.00004 2.09168 A66 2.09922 -0.00002 0.00000 -0.00003 -0.00003 2.09919 A67 2.13956 0.00002 0.00000 0.00004 0.00004 2.13960 A68 2.04403 0.00000 0.00000 -0.00001 -0.00001 2.04402 A69 2.09301 0.00001 0.00000 0.00001 0.00001 2.09302 A70 2.08865 -0.00001 0.00000 -0.00002 -0.00002 2.08863 A71 2.10152 0.00000 0.00000 0.00001 0.00001 2.10152 A72 2.06942 0.00000 0.00000 0.00000 0.00000 2.06943 A73 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A74 2.13785 0.00000 0.00000 -0.00001 -0.00001 2.13785 A75 2.06242 0.00000 0.00000 0.00000 0.00000 2.06242 A76 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A77 2.11899 0.00000 0.00000 0.00000 0.00000 2.11899 A78 2.08140 0.00000 0.00000 0.00001 0.00001 2.08141 A79 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A80 2.08316 -0.00001 0.00000 -0.00001 -0.00001 2.08315 A81 2.08386 0.00001 0.00000 0.00002 0.00002 2.08388 A82 2.05163 -0.00001 0.00000 -0.00002 -0.00002 2.05161 A83 2.14766 0.00000 0.00000 0.00000 0.00000 2.14766 A84 3.14060 0.00003 0.00000 0.00006 0.00006 3.14065 A85 3.14511 -0.00018 0.00000 -0.00040 -0.00040 3.14471 D1 0.00135 -0.00003 0.00000 -0.00007 -0.00007 0.00128 D2 3.12169 0.00009 0.00000 0.00020 0.00020 3.12189 D3 0.00676 0.00005 0.00000 0.00010 0.00010 0.00686 D4 -3.11437 0.00001 0.00000 0.00001 0.00001 -3.11436 D5 1.25226 0.00000 0.00000 0.00000 0.00000 1.25226 D6 -0.86148 -0.00004 0.00000 -0.00008 -0.00008 -0.86156 D7 -2.96072 -0.00009 0.00000 -0.00020 -0.00020 -2.96091 D8 0.00577 -0.00001 0.00000 -0.00002 -0.00002 0.00576 D9 3.08367 0.00002 0.00000 0.00004 0.00004 3.08370 D10 -0.00660 -0.00002 0.00000 -0.00005 -0.00005 -0.00665 D11 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D12 -3.07763 -0.00005 0.00000 -0.00010 -0.00010 -3.07774 D13 0.07099 -0.00002 0.00000 -0.00005 -0.00005 0.07094 D14 -1.58660 -0.00003 0.00000 -0.00007 -0.00007 -1.58667 D15 2.55504 -0.00003 0.00000 -0.00006 -0.00006 2.55498 D16 0.51041 -0.00001 0.00000 -0.00002 -0.00002 0.51039 D17 1.47744 -0.00001 0.00000 -0.00001 -0.00001 1.47742 D18 -0.66411 0.00000 0.00000 0.00000 0.00000 -0.66411 D19 -2.70874 0.00002 0.00000 0.00004 0.00004 -2.70870 D20 -0.00329 0.00003 0.00000 0.00008 0.00008 -0.00322 D21 3.13167 0.00000 0.00000 0.00000 0.00000 3.13167 D22 -0.00047 -0.00005 0.00000 -0.00011 -0.00011 -0.00058 D23 -3.13531 -0.00001 0.00000 -0.00003 -0.00003 -3.13534 D24 0.00421 0.00004 0.00000 0.00009 0.00009 0.00430 D25 3.13845 0.00002 0.00000 0.00003 0.00003 3.13849 D26 -0.00909 0.00001 0.00000 0.00002 0.00002 -0.00907 D27 -3.12930 -0.00011 0.00000 -0.00025 -0.00025 -3.12956 D28 0.01467 0.00003 0.00000 0.00006 0.00006 0.01473 D29 -3.13807 0.00005 0.00000 0.00012 0.00012 -3.13795 D30 0.94598 -0.00003 0.00000 -0.00007 -0.00007 0.94590 D31 3.06778 0.00004 0.00000 0.00010 0.00010 3.06787 D32 -1.09896 0.00000 0.00000 -0.00001 -0.00001 -1.09897 D33 3.07074 -0.00002 0.00000 -0.00004 -0.00004 3.07070 D34 -1.09064 0.00006 0.00000 0.00013 0.00013 -1.09051 D35 1.02580 0.00001 0.00000 0.00003 0.00003 1.02583 D36 -1.11678 -0.00004 0.00000 -0.00008 -0.00008 -1.11686 D37 1.00502 0.00004 0.00000 0.00009 0.00009 1.00511 D38 3.12146 -0.00001 0.00000 -0.00002 -0.00002 3.12145 D39 -1.03853 -0.00004 0.00000 -0.00009 -0.00009 -1.03862 D40 1.09226 0.00001 0.00000 0.00003 0.00003 1.09229 D41 -3.12688 -0.00003 0.00000 -0.00008 -0.00008 -3.12696 D42 3.13185 -0.00009 0.00000 -0.00020 -0.00020 3.13165 D43 -1.02055 -0.00003 0.00000 -0.00008 -0.00008 -1.02063 D44 1.04350 -0.00008 0.00000 -0.00018 -0.00018 1.04331 D45 1.02577 0.00001 0.00000 0.00003 0.00003 1.02580 D46 -3.12663 0.00007 0.00000 0.00016 0.00016 -3.12648 D47 -1.06258 0.00002 0.00000 0.00005 0.00005 -1.06254 D48 -0.02626 0.00000 0.00000 0.00001 0.00001 -0.02626 D49 -3.13765 0.00002 0.00000 0.00004 0.00004 -3.13761 D50 2.04674 -0.00002 0.00000 -0.00005 -0.00005 2.04669 D51 -1.06464 -0.00001 0.00000 -0.00002 -0.00002 -1.06466 D52 -2.12684 -0.00008 0.00000 -0.00018 -0.00018 -2.12702 D53 1.04496 -0.00007 0.00000 -0.00015 -0.00015 1.04481 D54 1.00557 0.00001 0.00000 0.00003 0.00003 1.00560 D55 3.10222 0.00002 0.00000 0.00006 0.00006 3.10227 D56 -1.08995 0.00003 0.00000 0.00006 0.00006 -1.08989 D57 -1.13320 -0.00001 0.00000 -0.00002 -0.00002 -1.13322 D58 0.96345 0.00000 0.00000 0.00000 0.00000 0.96345 D59 3.05447 0.00000 0.00000 0.00001 0.00001 3.05448 D60 3.08384 -0.00003 0.00000 -0.00006 -0.00006 3.08378 D61 -1.10270 -0.00002 0.00000 -0.00004 -0.00004 -1.10274 D62 0.98832 -0.00001 0.00000 -0.00003 -0.00003 0.98829 D63 2.38112 -0.00013 0.00000 -0.00030 -0.00030 2.38082 D64 -0.78378 0.00000 0.00000 0.00000 0.00000 -0.78379 D65 -1.75366 -0.00010 0.00000 -0.00023 -0.00023 -1.75388 D66 1.36462 0.00003 0.00000 0.00007 0.00007 1.36469 D67 0.32001 -0.00007 0.00000 -0.00015 -0.00015 0.31986 D68 -2.84490 0.00007 0.00000 0.00015 0.00015 -2.84475 D69 -0.01336 -0.00005 0.00000 -0.00011 -0.00011 -0.01348 D70 3.14033 -0.00008 0.00000 -0.00017 -0.00017 3.14016 D71 3.10571 -0.00001 0.00000 -0.00002 -0.00002 3.10570 D72 -0.02378 -0.00003 0.00000 -0.00008 -0.00008 -0.02386 D73 2.84965 -0.00008 0.00000 -0.00018 -0.00018 2.84947 D74 -0.29008 -0.00009 0.00000 -0.00020 -0.00020 -0.29029 D75 -0.30459 -0.00005 0.00000 -0.00012 -0.00012 -0.30471 D76 2.83885 -0.00006 0.00000 -0.00014 -0.00014 2.83871 D77 3.12986 0.00004 0.00000 0.00010 0.00010 3.12996 D78 -0.02874 -0.00001 0.00000 -0.00001 -0.00001 -0.02875 D79 -0.01357 0.00006 0.00000 0.00012 0.00012 -0.01345 D80 3.11101 0.00000 0.00000 0.00001 0.00001 3.11102 D81 -3.13640 0.00004 0.00000 0.00009 0.00009 -3.13631 D82 0.00316 -0.00009 0.00000 -0.00019 -0.00019 0.00297 D83 0.00701 0.00003 0.00000 0.00006 0.00006 0.00708 D84 -3.13661 -0.00010 0.00000 -0.00022 -0.00022 -3.13683 D85 0.01061 -0.00010 0.00000 -0.00023 -0.00023 0.01038 D86 3.14015 -0.00002 0.00000 -0.00004 -0.00004 3.14011 D87 -3.11420 -0.00005 0.00000 -0.00012 -0.00012 -3.11432 D88 0.01534 0.00003 0.00000 0.00007 0.00007 0.01541 D89 3.13563 0.00010 0.00000 0.00023 0.00023 3.13586 D90 -0.00103 0.00006 0.00000 0.00014 0.00014 -0.00089 D91 0.00606 0.00002 0.00000 0.00004 0.00004 0.00610 D92 -3.13060 -0.00002 0.00000 -0.00005 -0.00005 -3.13065 D93 3.14110 -0.00002 0.00000 -0.00005 -0.00005 3.14106 D94 0.00029 0.00003 0.00000 0.00007 0.00007 0.00036 D95 -0.00543 0.00002 0.00000 0.00004 0.00004 -0.00539 D96 3.13694 0.00007 0.00000 0.00016 0.00016 3.13710 D97 0.00237 -0.00007 0.00000 -0.00015 -0.00015 0.00223 D98 -3.13718 0.00006 0.00000 0.00014 0.00014 -3.13704 D99 -3.14000 -0.00012 0.00000 -0.00026 -0.00026 -3.14026 D100 0.00363 0.00001 0.00000 0.00002 0.00002 0.00366 D101 -3.11264 0.00005 0.00000 0.00011 0.00011 -3.11253 D102 0.02550 -0.00001 0.00000 -0.00003 -0.00003 0.02547 D103 0.00035 0.00004 0.00000 0.00008 0.00008 0.00043 D104 3.13850 -0.00003 0.00000 -0.00006 -0.00006 3.13844 D105 -0.02040 -0.00004 0.00000 -0.00009 -0.00009 -0.02049 D106 3.11113 -0.00004 0.00000 -0.00009 -0.00009 3.11104 D107 -3.13268 -0.00003 0.00000 -0.00006 -0.00006 -3.13274 D108 -0.00116 -0.00002 0.00000 -0.00005 -0.00005 -0.00121 D109 -3.14137 -0.00007 0.00000 -0.00016 -0.00016 -3.14153 D110 0.00065 -0.00002 0.00000 -0.00005 -0.00005 0.00061 D111 0.00369 -0.00001 0.00000 -0.00002 -0.00002 0.00368 D112 -3.13747 0.00004 0.00000 0.00009 0.00009 -3.13737 D113 3.14115 0.00004 0.00000 0.00010 0.00010 3.14124 D114 -0.00072 0.00003 0.00000 0.00008 0.00008 -0.00064 D115 -0.00088 -0.00001 0.00000 -0.00001 -0.00001 -0.00090 D116 3.14044 -0.00001 0.00000 -0.00003 -0.00003 3.14041 D117 0.00009 0.00002 0.00000 0.00004 0.00004 0.00014 D118 3.14088 0.00001 0.00000 0.00002 0.00002 3.14090 D119 -3.14122 0.00003 0.00000 0.00006 0.00006 -3.14116 D120 -0.00044 0.00002 0.00000 0.00004 0.00004 -0.00039 D121 3.13264 0.00000 0.00000 0.00000 0.00000 3.13264 D122 0.00094 0.00000 0.00000 -0.00001 -0.00001 0.00093 D123 -0.00816 0.00001 0.00000 0.00002 0.00002 -0.00814 D124 -3.13986 0.00000 0.00000 0.00001 0.00001 -3.13985 Item Value Threshold Converged? Maximum Force 0.022335 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032386 0.000006 NO RMS Displacement 0.003146 0.000004 NO Predicted change in Energy=-6.686669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994564 7.919126 6.672874 2 9 0 -2.007251 10.821292 2.841347 3 9 0 2.392228 9.458856 -0.015379 4 8 0 1.073970 8.396434 4.464195 5 7 0 1.125133 11.166848 5.086574 6 7 0 2.153847 10.899898 5.922634 7 7 0 2.719952 12.533826 4.465064 8 7 0 -0.508508 7.366818 6.489593 9 7 0 3.774469 4.291990 11.975472 10 6 0 3.081079 11.744527 5.511357 11 6 0 1.483199 12.136093 4.226115 12 6 0 -0.100158 10.399186 5.143965 13 6 0 -0.063407 9.172837 4.191050 14 6 0 -1.363792 8.323205 4.372993 15 6 0 -1.372865 7.106314 3.436363 16 6 0 -1.496570 7.863971 5.801605 17 6 0 -2.211044 7.228521 8.037185 18 6 0 -0.890347 7.008765 7.766105 19 6 0 2.996430 4.748804 11.274110 20 6 0 0.110094 6.431816 8.683288 21 6 0 -0.121223 6.375845 10.063140 22 6 0 0.818380 5.819621 10.915931 23 6 0 2.016936 5.319547 10.393906 24 6 0 2.264677 5.379924 9.018263 25 6 0 1.314123 5.931844 8.173781 26 6 0 0.059024 9.655426 2.748429 27 6 0 1.180045 9.324277 1.989517 28 6 0 1.299852 9.794979 0.692061 29 6 0 0.338441 10.597044 0.099882 30 6 0 -0.785170 10.934529 0.846082 31 6 0 -0.903446 10.462518 2.141962 32 1 0 4.050280 11.797382 5.986620 33 1 0 0.820247 12.516269 3.462284 34 1 0 0.913892 7.957320 5.318441 35 1 0 -2.219177 8.960038 4.136692 36 1 0 -2.761234 7.009294 8.939996 37 1 0 -1.034725 6.783049 10.482273 38 1 0 0.633256 5.780868 11.983184 39 1 0 3.195536 4.995677 8.617182 40 1 0 1.501007 5.976303 7.107433 41 1 0 1.953593 8.702870 2.420087 42 1 0 0.466869 10.947359 -0.916990 43 1 0 -1.568903 11.559343 0.434801 44 1 0 -0.938564 11.051665 4.898129 45 1 0 -0.208171 10.063701 6.175772 46 1 0 -0.492307 6.486355 3.617039 47 1 0 -2.268300 6.503778 3.605291 48 1 0 -1.366191 7.427055 2.392261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906929 0.000000 3 F 8.724736 5.419643 0.000000 4 O 4.653929 4.243524 4.788855 0.000000 5 N 5.480507 3.869404 5.527449 2.839924 0.000000 6 N 5.996165 5.178344 6.115017 3.092008 1.352224 7 N 7.669784 5.283530 5.444008 4.452783 2.190514 8 N 2.553255 5.243025 7.423312 2.768859 4.367777 9 N 9.332388 12.629026 13.129646 8.975435 10.086603 10 C 7.272981 5.820002 6.020268 4.041629 2.083237 11 C 6.619653 3.978634 5.097470 3.769509 1.344632 12 C 4.106805 3.019475 5.806465 2.419025 1.447044 13 C 4.040164 2.884030 4.879139 1.403936 2.488106 14 C 2.848184 3.000069 5.886867 2.440566 3.845810 15 C 3.710199 3.815435 5.623602 2.950906 5.044911 16 C 1.733822 4.215408 7.176609 2.946160 4.277102 17 C 1.718192 6.320306 9.539827 4.992154 5.945302 18 C 2.540008 6.327406 8.793732 4.084944 5.341507 19 C 8.192333 11.533578 12.247539 7.960904 9.109261 20 C 3.986572 7.607819 9.488831 4.752844 6.032179 21 C 4.704435 8.687543 10.835080 6.071199 7.019496 22 C 6.078651 9.909581 11.628179 6.951991 7.916333 23 C 6.761584 10.173712 11.208387 6.746695 7.946950 24 C 6.293490 9.274273 9.912651 5.590765 7.088387 25 C 4.976625 7.960720 8.981340 4.460146 6.080446 26 C 5.266917 2.374315 3.622308 2.357759 2.981260 27 C 6.429281 3.622917 2.346722 2.645029 3.604143 28 C 7.598090 4.075498 1.344148 4.029386 4.606984 29 C 7.841199 3.614996 2.350914 4.942764 5.080420 30 C 6.922831 2.342518 3.607712 4.794692 4.656716 31 C 5.600962 1.355081 4.064840 3.683971 3.644442 32 H 8.071038 6.894867 6.651454 4.768926 3.124763 33 H 6.781916 3.354587 4.890096 4.247498 2.133591 34 H 4.136663 4.782406 5.734956 0.973746 3.224819 35 H 2.849025 2.277519 6.225236 3.357041 4.117851 36 H 2.453992 7.231412 10.618722 6.055224 6.872988 37 H 4.432061 8.696951 11.362423 6.577756 7.279852 38 H 6.777360 10.768069 12.672296 7.973118 8.764357 39 H 7.116476 9.714271 9.751225 5.771784 7.405074 40 H 4.916662 7.347196 7.978528 3.609169 5.582734 41 H 6.571507 4.511480 2.587549 2.246334 3.723934 42 H 8.874556 4.501362 2.595293 5.986062 6.043531 43 H 7.361878 2.555061 4.506136 5.764095 5.389887 44 H 4.146041 2.329273 6.146037 3.359887 2.075482 45 H 3.551098 3.863809 6.742275 2.711671 2.044746 46 H 4.201458 4.657084 5.509153 2.611378 5.165526 47 H 3.455537 4.392343 6.600171 3.935814 5.954311 48 H 4.606233 3.483314 4.904147 3.344695 5.239472 6 7 8 9 10 6 N 0.000000 7 N 2.261572 0.000000 8 N 4.460071 6.420253 0.000000 9 N 9.106465 11.200272 7.608767 0.000000 10 C 1.319965 1.359461 5.745121 9.889685 0.000000 11 C 2.203661 1.320927 5.642359 11.261989 2.087676 12 C 2.436714 3.601474 3.342562 9.948872 3.473498 13 C 3.301111 4.372462 2.956877 9.957368 4.271369 14 C 4.627582 5.866411 2.475112 10.022480 5.723478 15 C 5.745478 6.875119 3.183895 10.360109 6.756940 16 C 4.749426 6.432181 1.302596 8.869021 6.008147 17 C 6.082977 8.075955 2.304951 7.743364 7.401398 18 C 5.273178 7.379528 1.379668 6.845447 6.579023 19 C 8.196597 10.346309 6.483070 1.142774 9.064029 20 C 5.635769 7.863797 2.463573 5.370752 6.863876 21 C 6.541161 8.793832 3.728573 4.814133 7.732801 22 C 7.247461 9.503168 4.873081 3.492098 8.332690 23 C 7.152016 9.364359 5.080634 2.578012 8.139536 24 C 6.329717 8.492186 4.246466 3.494017 7.312529 25 C 5.518547 7.701760 2.866639 4.816148 6.633093 26 C 4.001571 4.279318 4.422231 11.300854 4.596839 27 C 4.347445 4.335995 5.189754 11.479296 4.677061 28 C 5.413783 4.873758 6.540452 12.795389 5.495373 29 C 6.106706 5.336435 7.209722 13.877666 6.174370 30 C 5.866038 5.285893 6.682389 13.739612 6.113000 31 C 4.881785 4.776624 5.351750 12.516238 5.373343 32 H 2.099055 2.151106 6.376945 9.605900 1.080750 33 H 3.231790 2.148199 6.119398 12.200023 3.147324 34 H 3.249816 4.993448 1.934816 8.119951 4.367706 35 H 5.106465 6.105308 3.316758 10.916086 6.142947 36 H 6.956959 8.977130 3.347696 7.701511 8.265023 37 H 6.921397 9.131037 4.069298 5.618128 8.140400 38 H 8.077557 10.318860 5.830815 3.476210 9.134638 39 H 6.573092 8.619163 4.885580 3.479719 7.430090 40 H 5.106049 7.174194 2.520597 5.630572 6.190032 41 H 4.139428 4.409701 4.940430 10.680675 4.480944 42 H 7.044757 6.046467 8.284268 14.881186 6.985214 43 H 6.664086 5.965477 7.440579 14.647632 6.886802 44 H 3.261234 3.971032 4.036806 10.862535 4.124759 45 H 2.518419 4.195468 2.731641 9.100032 3.753104 46 H 5.638906 6.899976 3.004504 9.637635 6.633694 47 H 6.652168 7.872951 3.487249 10.557793 7.727509 48 H 6.075758 6.860917 4.186571 11.317815 6.938842 11 12 13 14 15 11 C 0.000000 12 C 2.523155 0.000000 13 C 3.342768 1.553489 0.000000 14 C 4.760782 2.549680 1.563963 0.000000 15 C 5.837763 3.921568 2.560225 1.535637 0.000000 16 C 5.441711 2.968127 2.522097 1.506472 2.486708 17 C 7.228828 4.783272 4.815129 3.916947 4.678145 18 C 6.667438 4.358322 4.260053 3.669483 4.357637 19 C 10.321634 8.893501 8.894066 8.911413 9.277870 20 C 7.368214 5.320812 5.265311 4.932376 5.494027 21 C 8.356165 6.354999 6.504456 6.141170 6.783389 22 C 9.224610 7.425073 7.566083 7.337563 7.899434 23 C 9.208247 7.605702 7.592832 7.530118 7.942965 24 C 8.319929 6.767246 6.565680 6.588416 6.882568 25 C 7.355634 5.580064 5.316368 5.228367 5.571572 26 C 3.219555 2.513386 1.526119 2.537406 3.003586 27 C 3.605631 3.569999 2.532954 3.626874 3.678325 28 C 4.243108 4.705799 3.806372 4.776022 4.680121 29 C 4.550268 5.066981 4.350575 5.131026 5.123072 30 C 4.244275 4.384932 3.848807 4.426389 4.659417 31 C 3.583381 3.108264 2.562753 3.125072 3.627661 32 H 3.131136 4.459950 5.199493 6.632185 7.610548 33 H 1.080499 2.856087 3.534187 4.814686 5.837638 34 H 4.356539 2.649802 1.924475 2.493108 3.081507 35 H 4.878822 2.752451 2.166929 1.092282 2.154762 36 H 8.155976 5.743043 5.874663 4.953455 5.676879 37 H 8.610141 6.515167 6.799561 6.309015 7.061423 38 H 10.063966 8.285027 8.526907 8.268414 8.878596 39 H 8.555648 7.219609 6.903624 7.062086 7.222601 40 H 6.800391 5.097140 4.601143 4.603497 4.797168 41 H 3.907687 3.809841 2.724971 3.868207 3.827157 42 H 5.375643 6.112053 5.433433 6.182348 6.090150 43 H 4.901227 5.067485 4.698014 5.101374 5.373757 44 H 2.737248 1.090453 2.189943 2.810886 4.229795 45 H 3.310091 1.090341 2.180302 2.759492 4.196071 46 H 6.016073 4.218475 2.780401 2.169094 1.091960 47 H 6.795744 4.716202 3.511203 2.172053 1.092424 48 H 5.801472 4.243616 2.825003 2.174026 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431479 0.000000 18 C 2.226689 1.366023 0.000000 19 C 7.735608 6.613960 5.702680 0.000000 20 C 3.596739 2.537690 1.474780 4.227981 0.000000 21 C 4.718769 3.032969 2.503700 3.719337 1.400226 22 C 5.974503 4.410168 3.775607 2.453333 2.420980 23 C 6.317282 5.203281 4.267445 1.435240 2.792741 24 C 5.537541 4.940840 3.764996 2.454103 2.420932 25 C 4.154555 3.758568 2.487096 3.720455 1.399734 26 C 3.866661 6.246121 5.751799 10.265989 6.754022 27 C 4.881473 7.243340 6.558741 10.508943 7.370054 28 C 6.136466 8.536039 7.912146 11.845760 8.751349 29 C 6.583814 8.991530 8.553165 12.889150 9.543381 30 C 5.872957 8.214596 7.956720 12.700687 9.082825 31 C 4.527386 6.849978 6.599966 11.456512 7.750017 32 H 6.802463 8.017699 7.106842 8.874153 7.182366 33 H 5.699468 7.620940 7.195943 11.229154 8.048836 34 H 2.460181 4.205704 3.185293 7.078244 3.780933 35 H 2.120250 4.267560 4.329653 9.791823 5.699908 36 H 3.489891 1.079738 2.208673 6.611248 2.940051 37 H 4.826008 2.749660 2.729352 4.584252 2.161093 38 H 6.862025 5.075100 4.648962 2.674422 3.403931 39 H 6.178224 5.878188 4.633713 2.675790 3.403942 40 H 3.775440 4.026390 2.686708 4.593935 2.150686 41 H 4.903268 7.146307 6.287916 9.752736 6.912587 42 H 7.648653 10.058739 9.630716 13.908403 10.615213 43 H 6.516409 8.772948 8.655415 13.591038 9.856374 44 H 3.359915 5.107770 4.957080 9.790984 6.063837 45 H 2.576584 3.938858 3.511004 8.031852 4.424874 46 H 2.771046 4.800267 4.200725 8.591921 5.102229 47 H 2.696198 4.491126 4.412045 9.466155 5.607850 48 H 3.439697 5.711249 5.411062 10.251474 6.538114 21 22 23 24 25 21 C 0.000000 22 C 1.385456 0.000000 23 C 2.407674 1.399686 0.000000 24 C 2.788574 2.426160 1.399076 0.000000 25 C 2.413925 2.788860 2.407864 1.386117 0.000000 26 C 8.018301 9.055280 9.004809 7.902888 6.698864 27 C 8.693098 9.596576 9.347299 8.132504 7.054906 28 C 10.076064 10.980109 10.708385 9.473608 8.420223 29 C 10.830343 11.833893 11.689151 10.510292 9.375707 30 C 10.304203 11.407695 11.425444 10.341168 9.117514 31 C 8.947504 10.074904 10.152505 9.118842 7.863043 32 H 7.963198 8.395052 8.094504 7.318675 6.831893 33 H 9.064352 10.020077 10.063411 9.158750 8.111520 34 H 5.107319 5.992560 5.825367 4.707045 3.523592 35 H 6.797225 8.065175 8.387524 7.533386 6.160540 36 H 2.938089 4.258318 5.272571 5.284009 4.284450 37 H 1.084423 2.133131 3.385599 3.872743 3.401584 38 H 2.147045 1.083883 2.157126 3.407792 3.872716 39 H 3.872538 3.407931 2.156557 1.083979 2.147726 40 H 3.395213 3.872361 3.390931 2.142459 1.083512 41 H 8.254464 9.043295 8.662140 7.394232 6.418138 42 H 11.908310 12.900979 12.728367 11.529861 10.417069 43 H 11.030383 12.185959 12.287272 11.249772 9.993617 44 H 7.014890 8.165480 8.473235 7.707458 6.482056 45 H 5.359055 6.444774 6.726868 6.011031 4.835458 46 H 6.457719 7.445552 7.320086 6.164282 4.933008 47 H 6.806624 7.964993 8.114859 7.149209 5.833692 48 H 7.842026 8.944782 8.939433 7.828017 6.545663 26 27 28 29 30 26 C 0.000000 27 C 1.393662 0.000000 28 C 2.405780 1.385390 0.000000 29 C 2.824804 2.428776 1.385025 0.000000 30 C 2.442886 2.786113 2.381095 1.390401 0.000000 31 C 1.394829 2.379027 2.720725 2.393841 1.384229 32 H 5.568122 5.507389 6.293396 7.062029 7.109939 33 H 3.045237 3.533738 3.912745 3.901449 3.453082 34 H 3.196768 3.608482 4.992930 5.876448 5.634943 35 H 2.756998 4.037046 4.994615 5.051439 4.096718 36 H 7.300094 8.318773 9.606294 10.031328 9.209980 37 H 8.322210 9.137284 10.505724 11.145680 10.495392 38 H 10.031084 10.617349 12.001954 12.825573 12.353428 39 H 8.123622 8.168533 9.456980 10.586912 10.559640 40 H 5.883552 6.124134 7.468585 8.473995 8.307535 41 H 2.145824 1.081625 2.146196 3.402934 3.867637 42 H 3.907777 3.404526 2.147296 1.083163 2.162450 43 H 3.409974 3.869028 3.377708 2.162441 1.083412 44 H 2.750613 3.991541 4.927553 4.986040 4.056641 45 H 3.461902 4.471982 5.693631 6.123699 5.431102 46 H 3.331885 3.674152 4.765955 5.473418 5.248831 47 H 4.010429 4.738885 5.661327 5.986470 5.426276 48 H 2.669032 3.200777 3.950383 4.267271 3.876935 31 32 33 34 35 31 C 0.000000 32 H 6.411136 0.000000 33 H 2.988689 4.161994 0.000000 34 H 4.434946 5.002947 4.923221 0.000000 35 H 2.822682 7.125928 4.726489 3.495439 0.000000 36 H 7.847890 8.834304 8.553309 5.246042 5.212577 37 H 9.116825 8.438703 9.251539 5.642799 6.812387 38 H 11.005859 9.156051 10.863072 7.016730 8.933697 39 H 9.413633 7.342591 9.422010 4.985873 8.069081 40 H 7.110796 6.452905 7.518092 2.733062 5.618519 41 H 3.366955 5.166455 4.112500 3.168166 4.519389 42 H 3.386742 7.824526 4.665232 6.929701 6.058381 43 H 2.135476 7.902821 3.973587 6.556583 4.569818 44 H 2.818649 5.160376 2.701876 3.630871 2.568006 45 H 4.112674 4.601721 3.799441 2.535919 3.069212 46 H 4.260840 7.379500 6.173055 2.652527 3.061246 47 H 4.435739 8.580060 6.760889 3.895383 2.513566 48 H 3.080716 7.833092 5.641414 3.747330 2.473997 36 37 38 39 40 36 H 0.000000 37 H 2.326078 0.000000 38 H 4.721502 2.457490 0.000000 39 H 6.296187 4.956649 4.302531 0.000000 40 H 4.753110 4.297711 4.956221 2.472326 0.000000 41 H 8.222347 8.809915 10.086337 7.327325 5.441527 42 H 11.094555 12.228633 13.897294 11.565837 9.495905 43 H 9.719204 11.137775 13.099825 11.520979 9.225980 44 H 5.999964 7.029438 8.969388 8.221747 6.049118 45 H 4.846489 5.476478 7.264756 6.574996 4.527262 46 H 5.809936 6.893017 8.470949 6.389346 4.051704 47 H 5.381227 6.992323 8.895544 7.566170 5.172128 48 H 6.707719 8.122371 9.934461 8.091390 5.705993 41 42 43 44 45 41 H 0.000000 42 H 4.287675 0.000000 43 H 4.950633 2.519172 0.000000 44 H 4.474606 5.983454 4.536117 0.000000 45 H 4.542054 7.179401 6.086648 1.772546 0.000000 46 H 3.511133 6.432572 6.084480 4.762603 4.407408 47 H 4.905619 6.904896 6.008319 4.911507 4.850212 48 H 3.556605 5.167571 4.576958 4.427192 4.754773 46 47 48 46 H 0.000000 47 H 1.776118 0.000000 48 H 1.774449 1.771351 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321512 0.0729906 0.0655091 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7520947333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.7096439235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000080 0.000282 -0.000405 Rot= 1.000000 -0.000003 0.000022 0.000001 Ang= 0.00 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 9.33D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 3610 146. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 5.51D-15 for 3620 723. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99389623 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000035350 0.000173464 0.000024832 2 9 -0.000018199 -0.000020066 -0.000015789 3 9 0.000030507 0.000052586 0.000020035 4 8 -0.000010800 -0.000010450 -0.000050741 5 7 0.000029894 -0.000060828 -0.000075495 6 7 -0.000020978 0.000036165 0.000040034 7 7 -0.000029364 0.000061519 0.000060975 8 7 0.000011127 0.000052190 0.000012326 9 7 0.029598819 -0.017257850 0.026622870 10 6 0.000020726 -0.000035947 -0.000036171 11 6 0.000018919 -0.000010518 -0.000012718 12 6 0.000001592 0.000105553 -0.000053583 13 6 0.000045369 -0.000197078 0.000105870 14 6 0.000016229 0.000061894 0.000008704 15 6 -0.000015847 0.000036959 -0.000016724 16 6 -0.000126371 -0.000270861 -0.000106970 17 6 0.000013459 -0.000067061 -0.000013311 18 6 -0.000018509 0.000018623 0.000000680 19 6 -0.029075323 0.016813463 -0.026113169 20 6 0.000074857 0.000016008 0.000078401 21 6 -0.000144992 -0.000128991 -0.000161367 22 6 0.000458311 0.000043452 -0.000148631 23 6 -0.000639462 0.000435249 -0.000604333 24 6 -0.000057986 0.000047533 0.000432357 25 6 -0.000039936 0.000264144 -0.000014456 26 6 -0.000016543 0.000098002 0.000028491 27 6 -0.000049807 -0.000081996 -0.000045494 28 6 -0.000031739 -0.000056427 -0.000021416 29 6 0.000001172 0.000009696 0.000001514 30 6 0.000016263 0.000024194 0.000008545 31 6 0.000009446 0.000002323 0.000004406 32 1 0.000004036 -0.000008141 -0.000004305 33 1 0.000004187 -0.000018328 -0.000011342 34 1 0.000015952 0.000048467 0.000041559 35 1 0.000022850 0.000041833 0.000030642 36 1 -0.000007790 -0.000025522 -0.000015277 37 1 -0.000019788 0.000000513 -0.000010355 38 1 -0.000004388 -0.000012480 0.000011418 39 1 -0.000035599 -0.000106146 -0.000018274 40 1 -0.000067907 -0.000115187 -0.000027637 41 1 0.000014480 0.000030452 0.000017502 42 1 0.000007017 0.000012601 0.000005225 43 1 -0.000006149 -0.000006437 -0.000000157 44 1 -0.000024075 -0.000019908 0.000032772 45 1 -0.000004694 0.000014737 0.000005985 46 1 0.000006382 0.000005414 -0.000010478 47 1 -0.000001971 0.000001830 -0.000005088 48 1 0.000011277 0.000001359 -0.000001859 ------------------------------------------------------------------- Cartesian Forces: Max 0.029598819 RMS 0.005065216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043389965 RMS 0.002691867 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312641 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27645 -0.00002 0.00000 -0.00003 -0.00003 3.27642 R2 3.24691 0.00004 0.00000 0.00004 0.00004 3.24696 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R5 2.65306 -0.00002 0.00000 -0.00002 -0.00002 2.65303 R6 1.84011 0.00001 0.00000 0.00001 0.00001 1.84013 R7 2.55533 0.00000 0.00000 0.00000 0.00000 2.55533 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73452 0.00000 0.00000 0.00000 0.00000 2.73452 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46155 0.00002 0.00000 0.00002 0.00002 2.46157 R14 2.60720 0.00001 0.00000 0.00001 0.00001 2.60721 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93567 0.00002 0.00000 0.00002 0.00002 2.93569 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 R21 2.95546 -0.00002 0.00000 -0.00003 -0.00003 2.95544 R22 2.88395 0.00002 0.00000 0.00002 0.00002 2.88396 R23 2.90193 -0.00001 0.00000 -0.00001 -0.00001 2.90192 R24 2.84682 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R26 2.06350 0.00000 0.00000 0.00000 0.00000 2.06351 R27 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58141 0.00000 0.00000 0.00000 0.00000 2.58141 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78693 0.00006 0.00000 0.00007 0.00007 2.78700 R32 2.71221 0.00085 0.00000 0.00098 0.00098 2.71319 R33 2.64604 -0.00012 0.00000 -0.00013 -0.00013 2.64591 R34 2.64511 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61813 0.00015 0.00000 0.00017 0.00017 2.61831 R36 2.04926 0.00001 0.00000 0.00002 0.00002 2.04928 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04826 R39 2.64387 -0.00030 0.00000 -0.00035 -0.00035 2.64352 R40 2.61938 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04754 0.00001 0.00000 0.00001 0.00001 2.04755 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63364 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61801 0.00000 0.00000 0.00000 0.00000 2.61801 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R48 2.62748 0.00000 0.00000 0.00000 0.00000 2.62748 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61581 0.00000 0.00000 0.00000 0.00000 2.61582 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56304 -0.00001 0.00000 -0.00001 -0.00001 1.56303 A2 1.86177 -0.00002 0.00000 -0.00002 -0.00002 1.86175 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11171 -0.00001 0.00000 -0.00001 -0.00001 2.11170 A5 2.25656 0.00001 0.00000 0.00002 0.00002 2.25658 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78556 0.00000 0.00000 0.00000 0.00000 1.78556 A8 1.95821 0.00002 0.00000 0.00002 0.00002 1.95823 A9 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A10 2.12262 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A13 2.14434 -0.00001 0.00000 -0.00001 -0.00001 2.14433 A14 2.20980 0.00001 0.00000 0.00001 0.00001 2.20981 A15 1.95458 0.00000 0.00000 0.00001 0.00001 1.95458 A16 1.90145 0.00002 0.00000 0.00002 0.00002 1.90147 A17 1.85943 -0.00001 0.00000 -0.00001 -0.00001 1.85942 A18 1.93077 -0.00001 0.00000 -0.00002 -0.00002 1.93076 A19 1.91763 0.00002 0.00000 0.00002 0.00002 1.91765 A20 1.89788 -0.00002 0.00000 -0.00002 -0.00002 1.89786 A21 1.91387 0.00001 0.00000 0.00002 0.00002 1.91389 A22 1.92894 0.00004 0.00000 0.00005 0.00005 1.92899 A23 1.86899 0.00001 0.00000 0.00001 0.00001 1.86900 A24 1.91540 -0.00001 0.00000 -0.00001 -0.00001 1.91539 A25 1.90934 -0.00007 0.00000 -0.00009 -0.00009 1.90925 A26 1.92673 0.00002 0.00000 0.00002 0.00002 1.92674 A27 1.94384 0.00001 0.00000 0.00001 0.00001 1.94385 A28 1.92753 -0.00003 0.00000 -0.00003 -0.00003 1.92749 A29 1.88518 -0.00003 0.00000 -0.00004 -0.00004 1.88515 A30 1.91380 0.00005 0.00000 0.00006 0.00006 1.91386 A31 1.90227 0.00001 0.00000 0.00001 0.00001 1.90228 A32 1.89006 -0.00001 0.00000 -0.00001 -0.00001 1.89005 A33 1.92220 0.00000 0.00000 0.00000 0.00000 1.92220 A34 1.92581 0.00001 0.00000 0.00001 0.00001 1.92582 A35 1.92869 0.00000 0.00000 0.00000 0.00000 1.92868 A36 1.89891 0.00000 0.00000 0.00000 0.00000 1.89891 A37 1.89647 -0.00001 0.00000 -0.00001 -0.00001 1.89647 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98460 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14480 0.00003 0.00000 0.00003 0.00003 2.14483 A41 2.15359 -0.00002 0.00000 -0.00003 -0.00003 2.15357 A42 1.92620 0.00001 0.00000 0.00002 0.00002 1.92622 A43 2.10967 -0.00001 0.00000 -0.00001 -0.00001 2.10966 A44 2.24710 0.00000 0.00000 0.00000 0.00000 2.24710 A45 1.99263 -0.00003 0.00000 -0.00003 -0.00003 1.99260 A46 2.08196 0.00001 0.00000 0.00001 0.00001 2.08197 A47 2.20853 0.00002 0.00000 0.00002 0.00002 2.20856 A48 2.11348 0.00005 0.00000 0.00005 0.00005 2.11353 A49 2.09079 0.00004 0.00000 0.00005 0.00005 2.09084 A50 2.07891 -0.00009 0.00000 -0.00010 -0.00010 2.07881 A51 2.10666 -0.00001 0.00000 -0.00002 -0.00002 2.10665 A52 2.10021 -0.00001 0.00000 -0.00001 -0.00001 2.10020 A53 2.07619 0.00002 0.00000 0.00003 0.00003 2.07621 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09522 -0.00005 0.00000 -0.00006 -0.00006 2.09517 A57 2.09179 0.00005 0.00000 0.00006 0.00006 2.09184 A58 2.09361 0.00002 0.00000 0.00003 0.00003 2.09364 A59 2.09777 -0.00007 0.00000 -0.00008 -0.00008 2.09769 A60 2.08839 0.00009 0.00000 0.00011 0.00011 2.08850 A61 2.09506 -0.00005 0.00000 -0.00006 -0.00006 2.09500 A62 2.09974 -0.00005 0.00000 -0.00005 -0.00005 2.09968 A63 2.10638 -0.00001 0.00000 -0.00001 -0.00001 2.10637 A64 2.08512 -0.00001 0.00000 -0.00001 -0.00001 2.08511 A65 2.09168 0.00002 0.00000 0.00002 0.00002 2.09170 A66 2.09919 -0.00002 0.00000 -0.00002 -0.00002 2.09917 A67 2.13960 0.00002 0.00000 0.00003 0.00003 2.13963 A68 2.04402 -0.00001 0.00000 -0.00001 -0.00001 2.04402 A69 2.09302 0.00001 0.00000 0.00001 0.00001 2.09303 A70 2.08863 -0.00001 0.00000 -0.00001 -0.00001 2.08862 A71 2.10152 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A73 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A74 2.13785 0.00000 0.00000 0.00000 0.00000 2.13784 A75 2.06242 0.00000 0.00000 0.00000 0.00000 2.06241 A76 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A77 2.11899 0.00000 0.00000 0.00000 0.00000 2.11900 A78 2.08141 0.00000 0.00000 0.00000 0.00000 2.08141 A79 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A80 2.08315 0.00000 0.00000 -0.00001 -0.00001 2.08314 A81 2.08388 0.00001 0.00000 0.00001 0.00001 2.08389 A82 2.05161 -0.00001 0.00000 -0.00001 -0.00001 2.05160 A83 2.14766 0.00000 0.00000 0.00000 0.00000 2.14766 A84 3.14065 0.00005 0.00000 0.00005 0.00005 3.14071 A85 3.14471 -0.00018 0.00000 -0.00021 -0.00021 3.14450 D1 0.00128 -0.00003 0.00000 -0.00004 -0.00004 0.00125 D2 3.12189 0.00009 0.00000 0.00010 0.00010 3.12199 D3 0.00686 0.00004 0.00000 0.00005 0.00005 0.00691 D4 -3.11436 0.00001 0.00000 0.00001 0.00001 -3.11435 D5 1.25226 0.00000 0.00000 -0.00001 -0.00001 1.25226 D6 -0.86156 -0.00003 0.00000 -0.00003 -0.00003 -0.86160 D7 -2.96091 -0.00008 0.00000 -0.00009 -0.00009 -2.96101 D8 0.00576 -0.00001 0.00000 -0.00001 -0.00001 0.00575 D9 3.08370 0.00002 0.00000 0.00002 0.00002 3.08372 D10 -0.00665 -0.00002 0.00000 -0.00002 -0.00002 -0.00668 D11 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D12 -3.07774 -0.00004 0.00000 -0.00005 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0.01028 D86 3.14011 -0.00002 0.00000 -0.00002 -0.00002 3.14009 D87 -3.11432 -0.00005 0.00000 -0.00005 -0.00005 -3.11437 D88 0.01541 0.00003 0.00000 0.00004 0.00004 0.01545 D89 3.13586 0.00009 0.00000 0.00010 0.00010 3.13596 D90 -0.00089 0.00006 0.00000 0.00007 0.00007 -0.00082 D91 0.00610 0.00001 0.00000 0.00001 0.00001 0.00611 D92 -3.13065 -0.00002 0.00000 -0.00002 -0.00002 -3.13067 D93 3.14106 -0.00001 0.00000 -0.00001 -0.00001 3.14105 D94 0.00036 0.00003 0.00000 0.00004 0.00004 0.00040 D95 -0.00539 0.00002 0.00000 0.00002 0.00002 -0.00536 D96 3.13710 0.00007 0.00000 0.00008 0.00008 3.13717 D97 0.00223 -0.00006 0.00000 -0.00007 -0.00007 0.00216 D98 -3.13704 0.00006 0.00000 0.00006 0.00006 -3.13698 D99 -3.14026 -0.00011 0.00000 -0.00012 -0.00012 -3.14038 D100 0.00366 0.00001 0.00000 0.00001 0.00001 0.00367 D101 -3.11253 0.00005 0.00000 0.00006 0.00006 -3.11248 D102 0.02547 -0.00001 0.00000 -0.00001 -0.00001 0.02546 D103 0.00043 0.00003 0.00000 0.00004 0.00004 0.00047 D104 3.13844 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0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00814 0.00001 0.00000 0.00001 0.00001 -0.00814 D124 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 Item Value Threshold Converged? Maximum Force 0.043390 0.000002 NO RMS Force 0.002692 0.000001 NO Maximum Displacement 0.033194 0.000006 NO RMS Displacement 0.003126 0.000004 NO Predicted change in Energy=-2.197447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995135 7.919656 6.672265 2 9 0 -2.007381 10.821552 2.840745 3 9 0 2.392523 9.459251 -0.015398 4 8 0 1.073563 8.396453 4.463867 5 7 0 1.124831 11.166872 5.086284 6 7 0 2.153416 10.899878 5.922488 7 7 0 2.719800 12.533781 4.464999 8 7 0 -0.509165 7.366955 6.489071 9 7 0 3.792035 4.281561 11.991879 10 6 0 3.080752 11.744450 5.511327 11 6 0 1.483067 12.136090 4.225865 12 6 0 -0.100513 10.399284 5.143547 13 6 0 -0.063740 9.172916 4.190638 14 6 0 -1.364216 8.323414 4.372421 15 6 0 -1.373356 7.106585 3.435721 16 6 0 -1.497155 7.864192 5.801019 17 6 0 -2.211722 7.229001 8.036642 18 6 0 -0.891045 7.009061 7.765623 19 6 0 2.995917 4.748827 11.274269 20 6 0 0.109360 6.432111 8.682904 21 6 0 -0.121853 6.376382 10.062712 22 6 0 0.817837 5.820172 10.915564 23 6 0 2.016141 5.319825 10.393703 24 6 0 2.263744 5.379904 9.018209 25 6 0 1.313259 5.931875 8.173540 26 6 0 0.058874 9.655611 2.748058 27 6 0 1.179984 9.324470 1.989272 28 6 0 1.300021 9.795302 0.691884 29 6 0 0.338742 10.597474 0.099638 30 6 0 -0.784973 10.934924 0.845696 31 6 0 -0.903472 10.462796 2.141515 32 1 0 4.049891 11.797254 5.986723 33 1 0 0.820236 12.516289 3.461941 34 1 0 0.913378 7.957358 5.318111 35 1 0 -2.219490 8.960380 4.136077 36 1 0 -2.761961 7.009925 8.939456 37 1 0 -1.035277 6.783785 10.481842 38 1 0 0.632759 5.781638 11.982841 39 1 0 3.194495 4.995338 8.617163 40 1 0 1.500120 5.976016 7.107170 41 1 0 1.953451 8.703014 2.419918 42 1 0 0.467354 10.947902 -0.917171 43 1 0 -1.568619 11.559809 0.434356 44 1 0 -0.938866 11.051795 4.897615 45 1 0 -0.208660 10.063833 6.175352 46 1 0 -0.492883 6.486512 3.616429 47 1 0 -2.268876 6.504141 3.604529 48 1 0 -1.366548 7.427392 2.391639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906853 0.000000 3 F 8.724794 5.419647 0.000000 4 O 4.653886 4.243565 4.788842 0.000000 5 N 5.480317 3.869424 5.527221 2.839939 0.000000 6 N 5.995954 5.178369 6.114824 3.092054 1.352225 7 N 7.669593 5.283575 5.443694 4.452818 2.190516 8 N 2.553250 5.243012 7.423315 2.768817 4.367737 9 N 9.359472 12.654958 13.150734 8.999633 10.109834 10 C 7.272773 5.820038 6.020007 4.041666 2.083239 11 C 6.619478 3.978668 5.097145 3.769512 1.344632 12 C 4.106625 3.019495 5.806341 2.419039 1.447045 13 C 4.040075 2.884086 4.879134 1.403925 2.488121 14 C 2.848192 3.000065 5.886949 2.440587 3.845805 15 C 3.710318 3.815359 5.623798 2.950975 5.044921 16 C 1.733808 4.215392 7.176664 2.946161 4.277073 17 C 1.718216 6.320247 9.539834 4.992070 5.945084 18 C 2.540041 6.327378 8.793721 4.084866 5.341349 19 C 8.193003 11.534093 12.247806 7.961293 9.109524 20 C 3.986646 7.607799 9.488775 4.752746 6.031983 21 C 4.704527 8.687437 10.834873 6.070978 7.019107 22 C 6.078830 9.909508 11.627916 6.951763 7.915930 23 C 6.761738 10.173735 11.208295 6.746632 7.946766 24 C 6.293616 9.274433 9.912805 5.590897 7.088453 25 C 4.976682 7.960797 8.981419 4.460188 6.080449 26 C 5.266869 2.374325 3.622314 2.357769 2.981186 27 C 6.429273 3.622921 2.346724 2.645026 3.604021 28 C 7.598116 4.075500 1.344150 4.029381 4.606804 29 C 7.841229 3.614993 2.350915 4.942767 5.080234 30 C 6.922829 2.342511 3.607711 4.794701 4.656580 31 C 5.600921 1.355081 4.064844 3.683987 3.644365 32 H 8.070820 6.894905 6.651209 4.768970 3.124764 33 H 6.781760 3.354614 4.889729 4.247479 2.133586 34 H 4.136620 4.782445 5.734968 0.973753 3.224817 35 H 2.849031 2.277463 6.225293 3.357031 4.117764 36 H 2.454004 7.231332 10.618724 6.055130 6.872721 37 H 4.432170 8.696833 11.362217 6.577532 7.279394 38 H 6.777533 10.767961 12.671990 7.972862 8.763868 39 H 7.116585 9.714489 9.751450 5.771984 7.405299 40 H 4.916726 7.347391 7.978739 3.609365 5.582993 41 H 6.571500 4.511484 2.587554 2.246311 3.723804 42 H 8.874607 4.501357 2.595294 5.986063 6.043318 43 H 7.361873 2.555043 4.506136 5.764105 5.389759 44 H 4.145832 2.329260 6.145896 3.359888 2.075495 45 H 3.550896 3.863824 6.742185 2.711721 2.044741 46 H 4.201582 4.657033 5.509347 2.611470 5.165582 47 H 3.455740 4.392241 6.600392 3.935886 5.954318 48 H 4.606340 3.483201 4.904375 3.344749 5.239446 6 7 8 9 10 6 N 0.000000 7 N 2.261571 0.000000 8 N 4.460034 6.420216 0.000000 9 N 9.128236 11.220639 7.635501 0.000000 10 C 1.319965 1.359461 5.745080 9.909500 0.000000 11 C 2.203660 1.320928 5.642317 11.284322 2.087676 12 C 2.436707 3.601482 3.342522 9.973872 3.473497 13 C 3.301134 4.372503 2.956804 9.982570 4.271398 14 C 4.627593 5.866426 2.475103 10.048863 5.723490 15 C 5.745537 6.875158 3.183954 10.386042 6.756997 16 C 4.749402 6.432163 1.302607 8.895928 6.008124 17 C 6.082714 8.075719 2.304931 7.770225 7.401133 18 C 5.272982 7.379353 1.379675 6.872535 6.578824 19 C 8.196755 10.346396 6.483696 1.169233 9.064074 20 C 5.635513 7.863555 2.463617 5.397803 6.863601 21 C 6.540667 8.793347 3.728559 4.840297 7.732266 22 C 7.246929 9.502620 4.873121 3.517333 8.332084 23 C 7.151754 9.364071 5.080754 2.604988 8.139213 24 C 6.329753 8.492212 4.246638 3.519197 7.312535 25 C 5.518528 7.701740 2.866726 4.842270 6.633056 26 C 4.001539 4.279284 4.422194 11.325420 4.596808 27 C 4.347375 4.335889 5.189729 11.502430 4.676975 28 C 5.413649 4.873545 6.540443 12.818009 5.495199 29 C 6.106560 5.336206 7.209719 13.901129 6.174184 30 C 5.865934 5.285748 6.682377 13.764216 6.112878 31 C 4.881738 4.776574 5.351725 12.541337 5.373296 32 H 2.099054 2.151107 6.376904 9.623618 1.080750 33 H 3.231787 2.148203 6.119351 12.223018 3.147325 34 H 3.249830 4.993457 1.934775 8.144773 4.367712 35 H 5.106390 6.105241 3.316745 10.942733 6.142875 36 H 6.956634 8.976829 3.347677 7.727621 8.264689 37 H 6.920816 9.130469 4.069287 5.643073 8.139773 38 H 8.076921 10.318194 5.830843 3.497333 9.133909 39 H 6.573334 8.619393 4.885739 3.500749 7.430321 40 H 5.106337 7.174466 2.520711 5.655479 6.190310 41 H 4.139347 4.409583 4.940399 10.702901 4.480842 42 H 7.044576 6.046179 8.284274 14.904267 6.984979 43 H 6.663981 5.965336 7.440567 14.672622 6.886681 44 H 3.261234 3.971054 4.036759 10.887886 4.124771 45 H 2.518395 4.195453 2.731643 9.125361 3.753083 46 H 5.639025 6.900062 3.004582 9.662841 6.633808 47 H 6.652225 7.872982 3.487350 10.584051 7.727563 48 H 6.075788 6.860924 4.186610 11.343361 6.938870 11 12 13 14 15 11 C 0.000000 12 C 2.523165 0.000000 13 C 3.342792 1.553501 0.000000 14 C 4.760778 2.549670 1.563949 0.000000 15 C 5.837756 3.921564 2.560218 1.535630 0.000000 16 C 5.441686 2.968092 2.522055 1.506469 2.486750 17 C 7.228624 4.783085 4.815016 3.916953 4.678281 18 C 6.667287 4.358192 4.259955 3.669500 4.357772 19 C 10.321839 8.893891 8.894486 8.912011 9.278599 20 C 7.368015 5.320673 5.265209 4.932415 5.494205 21 C 8.355764 6.354714 6.504247 6.141157 6.783543 22 C 9.224175 7.424811 7.565890 7.337595 7.899635 23 C 9.208032 7.605607 7.592774 7.530219 7.943217 24 C 8.319980 6.767340 6.565787 6.588603 6.882884 25 C 7.355627 5.580085 5.316388 5.228464 5.571784 26 C 3.219474 2.513328 1.526128 2.537418 3.003614 27 C 3.605470 3.569923 2.532949 3.626909 3.678420 28 C 4.242855 4.705698 3.806375 4.776083 4.680255 29 C 4.550007 5.066877 4.350591 5.131091 5.123186 30 C 4.244096 4.384851 3.848830 4.426432 4.659464 31 C 3.583294 3.108210 2.562781 3.125089 3.627659 32 H 3.131136 4.459947 5.199523 6.632202 7.610624 33 H 1.080499 2.856096 3.534198 4.814666 5.837587 34 H 4.356530 2.649802 1.924457 2.493143 3.081615 35 H 4.878742 2.752363 2.166888 1.092281 2.154761 36 H 8.155720 5.742821 5.874538 4.953459 5.677029 37 H 8.609674 6.514831 6.799344 6.309016 7.061608 38 H 10.063437 8.284702 8.526682 8.268436 8.878808 39 H 8.555865 7.219815 6.903794 7.062278 7.222878 40 H 6.800640 5.097366 4.601302 4.603645 4.797351 41 H 3.907520 3.809758 2.724943 3.868240 3.827282 42 H 5.375341 6.111936 5.433448 6.182425 6.090288 43 H 4.901064 5.067409 4.698040 5.101411 5.373781 44 H 2.737280 1.090453 2.189943 2.810840 4.229728 45 H 3.310089 1.090342 2.180327 2.759516 4.196118 46 H 6.016105 4.218510 2.780403 2.169090 1.091961 47 H 6.795733 4.716197 3.511197 2.172054 1.092424 48 H 5.801425 4.243581 2.824988 2.174018 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431478 0.000000 18 C 2.226721 1.366021 0.000000 19 C 7.736256 6.614605 5.703309 0.000000 20 C 3.596805 2.537737 1.474817 4.228573 0.000000 21 C 4.718799 3.033063 2.503709 3.719851 1.400156 22 C 5.974594 4.410354 3.775694 2.453667 2.420987 23 C 6.317420 5.203413 4.267558 1.435757 2.792817 24 C 5.537722 4.940894 3.765079 2.454413 2.420938 25 C 4.154652 3.758559 2.487103 3.720949 1.399664 26 C 3.866650 6.246052 5.751741 10.266403 6.753954 27 C 4.881486 7.243297 6.558697 10.509296 7.369986 28 C 6.136500 8.536024 7.912122 11.846089 8.751292 29 C 6.583851 8.991524 8.553152 12.889516 9.543339 30 C 5.872974 8.214572 7.956698 12.701105 9.082785 31 C 4.527380 6.849925 6.599926 11.456957 7.749969 32 H 6.802440 8.017413 7.106625 8.874082 7.182057 33 H 5.699438 7.620766 7.195812 11.229404 8.048666 34 H 2.460193 4.205611 3.185204 7.078662 3.780827 35 H 2.120242 4.267568 4.329667 9.792417 5.699940 36 H 3.489885 1.079736 2.208668 6.611889 2.940097 37 H 4.826046 2.749771 2.729359 4.584705 2.161029 38 H 6.862105 5.075275 4.649029 2.674564 3.403916 39 H 6.178396 5.878218 4.633772 2.675895 3.403924 40 H 3.775565 4.026371 2.686710 4.594357 2.150622 41 H 4.903279 7.146256 6.287861 9.753044 6.912501 42 H 7.648702 10.058750 9.630713 13.908752 10.615176 43 H 6.516423 8.772926 8.655396 13.591474 9.856340 44 H 3.359858 5.107583 4.956960 9.791406 6.063718 45 H 2.576580 3.938646 3.510875 8.032282 4.424744 46 H 2.771100 4.800414 4.200880 8.592659 5.102433 47 H 2.696267 4.491360 4.412263 9.466999 5.608127 48 H 3.439727 5.711369 5.411174 10.252167 6.538264 21 22 23 24 25 21 C 0.000000 22 C 1.385548 0.000000 23 C 2.407672 1.399506 0.000000 24 C 2.788374 2.425786 1.398892 0.000000 25 C 2.413732 2.788658 2.407856 1.386203 0.000000 26 C 8.018115 9.055096 9.004766 7.903032 6.698922 27 C 8.692896 9.596351 9.347235 8.132656 7.054973 28 C 10.075870 10.979880 10.708314 9.473763 8.420298 29 C 10.830171 11.833697 11.689098 10.510450 9.375787 30 C 10.304049 11.407538 11.425411 10.341320 9.117586 31 C 8.947350 10.074760 10.152482 9.118989 7.863108 32 H 7.962600 8.394352 8.094115 7.318648 6.831837 33 H 9.064004 10.019704 10.063230 9.158811 8.111519 34 H 5.107096 5.992343 5.825315 4.707174 3.523629 35 H 6.797215 8.065215 8.387615 7.533552 6.160622 36 H 2.938240 4.258576 5.272715 5.284021 4.284418 37 H 1.084431 2.133236 3.385572 3.872550 3.401416 38 H 2.147103 1.083891 2.156937 3.407425 3.872521 39 H 3.872346 3.407566 2.156364 1.083987 2.147779 40 H 3.395043 3.872165 3.390894 2.142555 1.083518 41 H 8.254236 9.043030 8.662052 7.394376 6.418195 42 H 11.908140 12.900778 12.728309 11.530021 10.417155 43 H 11.030245 12.185825 12.287249 11.249923 9.993690 44 H 7.014644 8.165267 8.473165 7.707552 6.482078 45 H 5.358769 6.444530 6.726799 6.011140 4.835501 46 H 6.457891 7.445761 7.320368 6.164641 4.933258 47 H 6.806920 7.965352 8.115223 7.149579 5.833956 48 H 7.842146 8.944942 8.939656 7.828324 6.545863 26 27 28 29 30 26 C 0.000000 27 C 1.393664 0.000000 28 C 2.405787 1.385390 0.000000 29 C 2.824811 2.428774 1.385024 0.000000 30 C 2.442888 2.786106 2.381092 1.390400 0.000000 31 C 1.394830 2.379024 2.720728 2.393845 1.384230 32 H 5.568106 5.507327 6.293244 7.061860 7.109831 33 H 3.045123 3.533536 3.912439 3.901124 3.452846 34 H 3.196782 3.608496 4.992945 5.876468 5.634962 35 H 2.756970 4.037048 4.994649 5.051482 4.096739 36 H 7.300012 8.318721 9.606272 10.031313 9.209943 37 H 8.322017 9.137079 10.505528 11.145506 10.495233 38 H 10.030864 10.617087 12.001685 12.825335 12.353231 39 H 8.123833 8.168756 9.457205 10.587137 10.559856 40 H 5.883746 6.124337 7.468793 8.474206 8.307736 41 H 2.145819 1.081625 2.146197 3.402933 3.867630 42 H 3.907784 3.404524 2.147296 1.083163 2.162451 43 H 3.409973 3.869021 3.377706 2.162441 1.083412 44 H 2.750529 3.991446 4.927430 4.985908 4.056525 45 H 3.461873 4.471941 5.693562 6.123620 5.431038 46 H 3.331920 3.674253 4.766084 5.473521 5.248871 47 H 4.010452 4.738982 5.661472 5.986594 5.426322 48 H 2.669050 3.200880 3.950539 4.267400 3.876977 31 32 33 34 35 31 C 0.000000 32 H 6.411101 0.000000 33 H 2.988566 4.161996 0.000000 34 H 4.434966 5.002956 4.923200 0.000000 35 H 2.822665 7.125860 4.726402 3.495442 0.000000 36 H 7.847822 8.833939 8.553090 5.245940 5.212581 37 H 9.116664 8.438004 9.251137 5.642575 6.812390 38 H 11.005678 9.155210 10.862615 7.016490 8.933724 39 H 9.413843 7.342818 9.422214 4.986061 8.069258 40 H 7.110989 6.453181 7.518317 2.733260 5.618658 41 H 3.366949 5.166380 4.112304 3.168166 4.519389 42 H 3.386747 7.824304 4.664867 6.929721 6.058440 43 H 2.135474 7.902709 3.973380 6.556601 4.569837 44 H 2.818557 5.160384 2.701914 3.630863 2.567870 45 H 4.112636 4.601694 3.799443 2.535956 3.069151 46 H 4.260843 7.379639 6.173034 2.652673 3.061246 47 H 4.435728 8.580135 6.760833 3.895502 2.513582 48 H 3.080695 7.833144 5.641315 3.747421 2.473990 36 37 38 39 40 36 H 0.000000 37 H 2.326270 0.000000 38 H 4.721758 2.457568 0.000000 39 H 6.296174 4.956465 4.302157 0.000000 40 H 4.753059 4.297574 4.956033 2.472391 0.000000 41 H 8.222289 8.809686 10.086038 7.327544 5.441724 42 H 11.094559 12.228462 13.897048 11.566064 9.496120 43 H 9.719169 11.137632 13.099650 11.521192 9.226177 44 H 5.999739 7.029139 8.969113 8.221945 6.049323 45 H 4.846233 5.476118 7.264441 6.575222 4.527522 46 H 5.810102 6.893218 8.471172 6.389655 4.051905 47 H 5.381486 6.992668 8.895932 7.566466 5.172304 48 H 6.707858 8.122521 9.934630 8.091671 5.706181 41 42 43 44 45 41 H 0.000000 42 H 4.287676 0.000000 43 H 4.950626 2.519175 0.000000 44 H 4.474511 5.983309 4.536006 0.000000 45 H 4.542008 7.179308 6.086581 1.772535 0.000000 46 H 3.511278 6.432697 6.084500 4.762578 4.407504 47 H 4.905750 6.905052 6.008339 4.911432 4.850260 48 H 3.556741 5.167728 4.576971 4.427090 4.754788 46 47 48 46 H 0.000000 47 H 1.776120 0.000000 48 H 1.774445 1.771352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320070 0.0729405 0.0654587 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.8845502276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.8421090577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000862 -0.000225 0.000344 Rot= 1.000000 0.000000 -0.000012 -0.000023 Ang= 0.00 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 9.55D-15 for 3617. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3617 3577. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3617. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2924 911. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99437632 A.U. after 11 cycles NFock= 11 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 0.000042790 0.000144035 0.000068967 2 9 -0.000017921 -0.000020979 -0.000012905 3 9 0.000026325 0.000051137 0.000021520 4 8 -0.000017670 -0.000021082 -0.000038309 5 7 0.000028812 -0.000063481 -0.000074056 6 7 -0.000018919 0.000032688 0.000039402 7 7 -0.000030288 0.000055479 0.000056192 8 7 0.000023551 0.000037102 0.000014537 9 7 -0.015169695 0.008991878 -0.013706881 10 6 0.000018500 -0.000033180 -0.000031410 11 6 0.000017061 -0.000005022 -0.000011681 12 6 0.000002882 0.000103255 -0.000050728 13 6 0.000049479 -0.000168706 0.000098731 14 6 0.000014207 0.000068302 0.000006617 15 6 -0.000015380 0.000029475 -0.000013551 16 6 -0.000084639 -0.000281734 -0.000093587 17 6 -0.000015429 -0.000051746 -0.000008304 18 6 0.000018852 0.000017462 -0.000011935 19 6 0.014824313 -0.008915913 0.013430023 20 6 -0.000023032 0.000061359 -0.000004174 21 6 -0.000053020 -0.000192687 0.000043736 22 6 -0.000096951 0.000265383 0.000111043 23 6 0.000362534 -0.000162882 0.000310902 24 6 0.000078253 0.000065190 -0.000211247 25 6 0.000153913 0.000162592 0.000041804 26 6 -0.000017681 0.000087372 0.000023454 27 6 -0.000047637 -0.000080261 -0.000042225 28 6 -0.000026853 -0.000054111 -0.000021674 29 6 0.000000086 0.000009371 0.000001895 30 6 0.000017039 0.000023876 0.000008557 31 6 0.000008320 0.000001375 0.000003193 32 1 0.000003864 -0.000007968 -0.000004387 33 1 0.000004918 -0.000017369 -0.000011427 34 1 0.000025459 0.000055013 0.000026850 35 1 0.000020496 0.000039156 0.000031004 36 1 -0.000012823 -0.000024201 -0.000010979 37 1 0.000005359 -0.000014079 0.000007100 38 1 -0.000003419 -0.000009709 -0.000008353 39 1 -0.000053141 -0.000096855 -0.000013556 40 1 -0.000046402 -0.000122141 -0.000009433 41 1 0.000014820 0.000029678 0.000015776 42 1 0.000006679 0.000012399 0.000005343 43 1 -0.000005972 -0.000006389 -0.000000135 44 1 -0.000022882 -0.000018531 0.000032102 45 1 -0.000003269 0.000015567 0.000006651 46 1 0.000005844 0.000005568 -0.000010354 47 1 -0.000001840 0.000001278 -0.000005794 48 1 0.000010508 0.000003036 0.000001686 ------------------------------------------------------------------- Cartesian Forces: Max 0.015169695 RMS 0.002607757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022334823 RMS 0.001385872 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00314236 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27642 0.00001 0.00000 0.00001 0.00001 3.27644 R2 3.24696 -0.00002 0.00000 -0.00004 -0.00004 3.24692 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R5 2.65303 -0.00001 0.00000 -0.00003 -0.00003 2.65300 R6 1.84013 -0.00001 0.00000 -0.00001 -0.00001 1.84012 R7 2.55533 0.00000 0.00000 0.00000 0.00000 2.55534 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73452 0.00000 0.00000 -0.00001 -0.00001 2.73451 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46157 -0.00001 0.00000 -0.00001 -0.00001 2.46156 R14 2.60721 -0.00001 0.00000 -0.00002 -0.00002 2.60719 R15 2.20953 -0.02233 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93569 0.00002 0.00000 0.00005 0.00005 2.93574 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 R21 2.95544 -0.00001 0.00000 -0.00002 -0.00002 2.95541 R22 2.88396 0.00001 0.00000 0.00003 0.00003 2.88399 R23 2.90192 -0.00001 0.00000 -0.00002 -0.00002 2.90190 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R26 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 R27 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58141 0.00000 0.00000 0.00000 0.00000 2.58141 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78700 -0.00003 0.00000 -0.00007 -0.00007 2.78693 R32 2.71319 -0.00044 0.00000 -0.00098 -0.00098 2.71221 R33 2.64591 0.00006 0.00000 0.00013 0.00013 2.64604 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64511 R35 2.61831 -0.00008 0.00000 -0.00017 -0.00017 2.61814 R36 2.04928 -0.00001 0.00000 -0.00001 -0.00001 2.04926 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04826 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64352 0.00016 0.00000 0.00035 0.00035 2.64387 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61938 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04755 0.00000 0.00000 -0.00001 -0.00001 2.04754 R43 2.63364 0.00000 0.00000 0.00000 0.00000 2.63365 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61801 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R48 2.62748 0.00000 0.00000 0.00000 0.00000 2.62747 R49 2.04688 0.00000 0.00000 0.00000 0.00000 2.04688 R50 2.61582 0.00000 0.00000 0.00000 0.00000 2.61582 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56303 0.00000 0.00000 0.00001 0.00001 1.56304 A2 1.86175 -0.00001 0.00000 -0.00001 -0.00001 1.86174 A3 1.91279 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0.00000 0.00000 3.13264 D122 0.00093 0.00000 0.00000 -0.00001 -0.00001 0.00092 D123 -0.00814 0.00001 0.00000 0.00001 0.00001 -0.00812 D124 -3.13985 0.00000 0.00000 0.00001 0.00001 -3.13984 Item Value Threshold Converged? Maximum Force 0.022335 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032468 0.000006 NO RMS Displacement 0.003142 0.000004 NO Predicted change in Energy=-6.658956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994531 7.919305 6.672912 2 9 0 -2.007449 10.820901 2.841337 3 9 0 2.392718 9.459851 -0.015000 4 8 0 1.073959 8.396038 4.464065 5 7 0 1.124993 11.166463 5.086570 6 7 0 2.153621 10.899591 5.922764 7 7 0 2.719780 12.533584 4.465290 8 7 0 -0.508644 7.366324 6.489355 9 7 0 3.774854 4.292701 11.975442 10 6 0 3.080859 11.744256 5.511577 11 6 0 1.483109 12.135718 4.226142 12 6 0 -0.100266 10.398756 5.143922 13 6 0 -0.063453 9.172368 4.190999 14 6 0 -1.363885 8.322831 4.372820 15 6 0 -1.373135 7.106127 3.435979 16 6 0 -1.496704 7.863552 5.801409 17 6 0 -2.210995 7.228696 8.037217 18 6 0 -0.890371 7.008661 7.766007 19 6 0 2.996558 4.749126 11.274111 20 6 0 0.110131 6.431885 8.683230 21 6 0 -0.120881 6.376613 10.063160 22 6 0 0.818857 5.820700 10.916007 23 6 0 2.017077 5.319897 10.393911 24 6 0 2.264452 5.379444 9.018165 25 6 0 1.313898 5.931340 8.173666 26 6 0 0.058996 9.655287 2.748465 27 6 0 1.180128 9.324409 1.989591 28 6 0 1.300115 9.795518 0.692302 29 6 0 0.338732 10.597683 0.100213 30 6 0 -0.785038 10.934815 0.846331 31 6 0 -0.903471 10.462434 2.142065 32 1 0 4.050001 11.797167 5.986958 33 1 0 0.820216 12.515830 3.462228 34 1 0 0.913934 7.956938 5.318328 35 1 0 -2.219137 8.959882 4.136628 36 1 0 -2.761120 7.009777 8.940141 37 1 0 -1.034175 6.784253 10.482324 38 1 0 0.633995 5.782532 11.983327 39 1 0 3.194964 4.994448 8.616998 40 1 0 1.500429 5.974997 7.107223 41 1 0 1.953707 8.703032 2.420150 42 1 0 0.467316 10.948359 -0.916515 43 1 0 -1.568777 11.559661 0.435112 44 1 0 -0.938723 11.051155 4.898051 45 1 0 -0.208307 10.063337 6.175751 46 1 0 -0.492650 6.486019 3.616519 47 1 0 -2.268646 6.503668 3.604772 48 1 0 -1.366402 7.427078 2.391942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906583 0.000000 3 F 8.724902 5.419649 0.000000 4 O 4.653911 4.243616 4.788825 0.000000 5 N 5.480054 3.869455 5.526814 2.839960 0.000000 6 N 5.995690 5.178407 6.114497 3.092128 1.352227 7 N 7.669323 5.283673 5.443143 4.452866 2.190515 8 N 2.553256 5.242953 7.423436 2.768889 4.367795 9 N 9.332398 12.628709 13.129373 8.975132 10.085976 10 C 7.272505 5.820108 6.019560 4.041720 2.083240 11 C 6.619221 3.978747 5.096562 3.769512 1.344634 12 C 4.106368 3.019512 5.806117 2.419067 1.447040 13 C 4.039960 2.884158 4.879124 1.403908 2.488145 14 C 2.848204 2.999994 5.887092 2.440649 3.845803 15 C 3.710515 3.815167 5.624138 2.951118 5.044940 16 C 1.733815 4.215305 7.176795 2.946241 4.277091 17 C 1.718196 6.320010 9.539939 4.992096 5.944841 18 C 2.540003 6.327196 8.793809 4.084878 5.341198 19 C 8.192327 11.533353 12.247432 7.960722 9.108822 20 C 3.986568 7.607583 9.488835 4.752706 6.031760 21 C 4.704417 8.687092 10.834844 6.070880 7.018640 22 C 6.078645 9.909102 11.627871 6.951619 7.915379 23 C 6.761580 10.173457 11.208289 6.746495 7.946446 24 C 6.293489 9.274254 9.912832 5.590791 7.088398 25 C 4.976628 7.960709 8.981565 4.460208 6.080490 26 C 5.266778 2.374337 3.622319 2.357783 2.981064 27 C 6.429276 3.622928 2.346723 2.645026 3.603815 28 C 7.598149 4.075505 1.344147 4.029378 4.606491 29 C 7.841220 3.614990 2.350914 4.942773 5.079909 30 C 6.922732 2.342502 3.607706 4.794711 4.656341 31 C 5.600770 1.355083 4.064845 3.684006 3.644233 32 H 8.070550 6.894978 6.650799 4.769036 3.124765 33 H 6.781507 3.354695 4.889058 4.247441 2.133582 34 H 4.136715 4.782494 5.734976 0.973747 3.224796 35 H 2.848995 2.277275 6.225367 3.357024 4.117596 36 H 2.453986 7.231051 10.618826 6.055147 6.872402 37 H 4.432038 8.696348 11.362053 6.577349 7.278731 38 H 6.777352 10.767468 12.671844 7.972658 8.763164 39 H 7.116468 9.714470 9.751657 5.772031 7.405570 40 H 4.916669 7.347502 7.979126 3.609654 5.583485 41 H 6.571551 4.511488 2.587559 2.246284 3.723581 42 H 8.874624 4.501351 2.595295 5.986066 6.042941 43 H 7.361734 2.555019 4.506135 5.764115 5.389534 44 H 4.145475 2.329220 6.145635 3.359892 2.075514 45 H 3.550646 3.863823 6.742027 2.711818 2.044723 46 H 4.201816 4.656901 5.509715 2.611661 5.165693 47 H 3.456070 4.391988 6.600764 3.936046 5.954341 48 H 4.606495 3.482949 4.904745 3.344837 5.239377 6 7 8 9 10 6 N 0.000000 7 N 2.261570 0.000000 8 N 4.460118 6.420291 0.000000 9 N 9.105729 11.199452 7.608723 0.000000 10 C 1.319964 1.359461 5.745161 9.888824 0.000000 11 C 2.203662 1.320926 5.642369 11.261291 2.087677 12 C 2.436686 3.601485 3.342544 9.948373 3.473486 13 C 3.301171 4.372573 2.956760 9.956973 4.271444 14 C 4.627621 5.866457 2.475089 10.022398 5.723520 15 C 5.745649 6.875225 3.184047 10.360482 6.757101 16 C 4.749435 6.432196 1.302600 8.868990 6.008157 17 C 6.082455 8.075459 2.304955 7.743389 7.400869 18 C 5.272833 7.379207 1.379666 6.845444 6.578677 19 C 8.196077 10.345745 6.483059 1.142774 9.063429 20 C 5.635283 7.863334 2.463564 5.370750 6.863373 21 C 6.540150 8.792826 3.728534 4.814173 7.731730 22 C 7.246323 9.502003 4.873034 3.492148 8.331448 23 C 7.151418 9.363739 5.080618 2.578013 8.138870 24 C 6.329756 8.492215 4.246485 3.493968 7.312558 25 C 5.518625 7.701830 2.866660 4.816113 6.633164 26 C 4.001491 4.279236 4.422197 11.300533 4.596765 27 C 4.347268 4.335714 5.189790 11.479020 4.676839 28 C 5.413427 4.873181 6.540522 12.795100 5.494911 29 C 6.106314 5.335822 7.209776 13.877348 6.173877 30 C 5.865760 5.285516 6.682383 13.739265 6.112682 31 C 4.881661 4.776504 5.351703 12.515895 5.373227 32 H 2.099052 2.151109 6.376991 9.604929 1.080750 33 H 3.231786 2.148207 6.119378 12.199367 3.147328 34 H 3.249827 4.993440 1.934905 8.119646 4.367687 35 H 5.106248 6.105101 3.316706 10.915929 6.142734 36 H 6.956284 8.976469 3.347704 7.701591 8.264325 37 H 6.920089 9.129714 4.069249 5.618183 8.139009 38 H 8.076136 10.317368 5.830758 3.476298 9.133063 39 H 6.573736 8.619806 4.885629 3.479636 7.430785 40 H 5.106978 7.175074 2.520700 5.630513 6.190977 41 H 4.139221 4.409376 4.940485 10.680412 4.480674 42 H 7.044270 6.045689 8.284345 14.880865 6.984585 43 H 6.663804 5.965114 7.440553 14.647264 6.886487 44 H 3.261227 3.971086 4.036731 10.862043 4.124785 45 H 2.518339 4.195413 2.731744 9.099573 3.753030 46 H 5.639250 6.900229 3.004727 9.638144 6.634024 47 H 6.652344 7.873041 3.487493 10.558427 7.727670 48 H 6.075823 6.860908 4.186674 11.318141 6.938897 11 12 13 14 15 11 C 0.000000 12 C 2.523180 0.000000 13 C 3.342833 1.553526 0.000000 14 C 4.760777 2.549666 1.563936 0.000000 15 C 5.837746 3.921564 2.560210 1.535619 0.000000 16 C 5.441705 2.968095 2.522028 1.506468 2.486809 17 C 7.228386 4.782845 4.814892 3.916955 4.678506 18 C 6.667141 4.358020 4.259824 3.669466 4.357947 19 C 10.321151 8.893135 8.893774 8.911378 9.278253 20 C 7.367796 5.320435 5.265028 4.932346 5.494390 21 C 8.355289 6.354287 6.503985 6.141075 6.783794 22 C 9.223610 7.424308 7.565572 7.337460 7.899871 23 C 9.207709 7.605283 7.592513 7.530077 7.943360 24 C 8.319929 6.767211 6.565588 6.588444 6.882897 25 C 7.355671 5.580055 5.316296 5.228402 5.571889 26 C 3.219343 2.513230 1.526142 2.537431 3.003646 27 C 3.605193 3.569794 2.532944 3.626974 3.678582 28 C 4.242411 4.705516 3.806378 4.776182 4.680476 29 C 4.549554 5.066684 4.350610 5.131182 5.123357 30 C 4.243793 4.384696 3.848858 4.426471 4.659505 31 C 3.583158 3.108109 2.562817 3.125084 3.627616 32 H 3.131138 4.459930 5.199571 6.632241 7.610765 33 H 1.080499 2.856114 3.534221 4.814636 5.837497 34 H 4.356494 2.649810 1.924429 2.493256 3.081851 35 H 4.878583 2.752201 2.166813 1.092280 2.154771 36 H 8.155399 5.742525 5.874398 4.953463 5.677287 37 H 8.608990 6.514242 6.798983 6.308881 7.061832 38 H 10.062698 8.284088 8.526300 8.268281 8.879055 39 H 8.556156 7.219927 6.903750 7.062174 7.222858 40 H 6.801133 5.097687 4.601443 4.603649 4.797380 41 H 3.907225 3.809622 2.724907 3.868319 3.827518 42 H 5.374809 6.111718 5.433466 6.182536 6.090501 43 H 4.900792 5.067260 4.698070 5.101431 5.373774 44 H 2.737336 1.090453 2.189945 2.810762 4.229612 45 H 3.310080 1.090344 2.180377 2.759580 4.196220 46 H 6.016176 4.218582 2.780416 2.169083 1.091962 47 H 6.795716 4.716202 3.511197 2.172060 1.092423 48 H 5.801318 4.243508 2.824946 2.173995 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431479 0.000000 18 C 2.226684 1.366023 0.000000 19 C 7.735601 6.613952 5.702676 0.000000 20 C 3.596732 2.537690 1.474779 4.227979 0.000000 21 C 4.718729 3.032997 2.503700 3.719347 1.400224 22 C 5.974461 4.410203 3.775608 2.453343 2.420977 23 C 6.317271 5.203279 4.267442 1.435241 2.792738 24 C 5.537563 4.940812 3.764991 2.454093 2.420932 25 C 4.154579 3.758540 2.487088 3.720448 1.399734 26 C 3.866650 6.245967 5.751665 10.265785 6.753841 27 C 4.881545 7.243307 6.558707 10.508803 7.369965 28 C 6.136584 8.536056 7.912149 11.845619 8.751287 29 C 6.583915 8.991508 8.553138 12.888975 9.543286 30 C 5.872983 8.214470 7.956614 12.700466 9.082659 31 C 4.527352 6.849781 6.599806 11.456282 7.749810 32 H 6.802477 8.017141 7.106482 8.873479 7.181832 33 H 5.699437 7.620535 7.195661 11.228700 8.048446 34 H 2.460338 4.205695 3.185259 7.078046 3.780800 35 H 2.120223 4.267512 4.329581 9.791711 5.699811 36 H 3.489888 1.079738 2.208686 6.611264 2.940076 37 H 4.825949 2.749725 2.729362 4.584264 2.161096 38 H 6.861970 5.075150 4.648965 2.674438 3.403929 39 H 6.178272 5.878130 4.633703 2.675780 3.403940 40 H 3.775526 4.026329 2.686705 4.593922 2.150691 41 H 4.903363 7.146317 6.287914 9.752617 6.912529 42 H 7.648784 10.058755 9.630717 13.908232 10.615141 43 H 6.516407 8.772782 8.655279 13.590791 9.856180 44 H 3.359793 5.107272 4.956740 9.790616 6.063442 45 H 2.576655 3.938401 3.510722 8.031518 4.424511 46 H 2.771184 4.800713 4.201141 8.592444 5.102728 47 H 2.696367 4.491721 4.412543 9.466761 5.608429 48 H 3.439760 5.711552 5.411308 10.251818 6.538415 21 22 23 24 25 21 C 0.000000 22 C 1.385458 0.000000 23 C 2.407677 1.399685 0.000000 24 C 2.788579 2.426161 1.399077 0.000000 25 C 2.413927 2.788860 2.407864 1.386117 0.000000 26 C 8.017907 9.054843 9.004584 7.902911 6.698908 27 C 8.692792 9.596217 9.347148 8.132610 7.055041 28 C 10.075769 10.979751 10.708242 9.473735 8.420385 29 C 10.830004 11.833490 11.688973 10.510389 9.375839 30 C 10.303798 11.407236 11.425211 10.341200 9.117573 31 C 8.947074 10.074431 10.152253 9.118842 7.863063 32 H 7.962040 8.393687 8.093765 7.318714 6.831975 33 H 9.063551 10.019162 10.062910 9.158726 8.111529 34 H 5.107024 5.992208 5.825156 4.707033 3.523631 35 H 6.797039 8.064977 8.387406 7.533360 6.160526 36 H 2.938185 4.258425 5.272600 5.283980 4.284423 37 H 1.084423 2.133129 3.385601 3.872749 3.401589 38 H 2.147047 1.083883 2.157125 3.407793 3.872715 39 H 3.872544 3.407935 2.156561 1.083979 2.147725 40 H 3.395218 3.872361 3.390928 2.142455 1.083513 41 H 8.254196 9.042970 8.662014 7.394363 6.418301 42 H 11.907984 12.900582 12.728199 11.529977 10.417225 43 H 11.029946 12.185468 12.287013 11.249779 9.993650 44 H 7.014168 8.164713 8.472812 7.707397 6.482011 45 H 5.358314 6.443994 6.726472 6.011049 4.835512 46 H 6.458278 7.446155 7.320629 6.164730 4.933444 47 H 6.807335 7.965757 8.115488 7.149663 5.834122 48 H 7.842346 8.945138 8.939779 7.828329 6.545959 26 27 28 29 30 26 C 0.000000 27 C 1.393666 0.000000 28 C 2.405795 1.385389 0.000000 29 C 2.824819 2.428770 1.385025 0.000000 30 C 2.442887 2.786095 2.381089 1.390399 0.000000 31 C 1.394829 2.379019 2.720731 2.393850 1.384231 32 H 5.568089 5.507235 6.293001 7.061589 7.109662 33 H 3.044934 3.533180 3.911891 3.900546 3.452443 34 H 3.196797 3.608508 4.992959 5.876489 5.634982 35 H 2.756896 4.037035 4.994678 5.051508 4.096713 36 H 7.299906 8.318720 9.606291 10.031275 9.209809 37 H 8.321685 9.136850 10.505292 11.145194 10.494837 38 H 10.030530 10.616869 12.001459 12.825024 12.352828 39 H 8.123879 8.168883 9.457354 10.587254 10.559908 40 H 5.883965 6.124648 7.469118 8.474489 8.307944 41 H 2.145812 1.081626 2.146198 3.402933 3.867620 42 H 3.907791 3.404521 2.147297 1.083163 2.162452 43 H 3.409969 3.869010 3.377705 2.162441 1.083412 44 H 2.750384 3.991280 4.927205 4.985657 4.056303 45 H 3.461827 4.471878 5.693442 6.123474 5.430912 46 H 3.331980 3.674444 4.766324 5.473700 5.248926 47 H 4.010471 4.739138 5.661697 5.986762 5.426339 48 H 2.669041 3.201026 3.950772 4.267580 3.876999 31 32 33 34 35 31 C 0.000000 32 H 6.411052 0.000000 33 H 2.988371 4.162001 0.000000 34 H 4.434988 5.002933 4.923149 0.000000 35 H 2.822574 7.125727 4.726230 3.495490 0.000000 36 H 7.847646 8.833558 8.552784 5.246014 5.212523 37 H 9.116251 8.437207 9.250487 5.642443 6.812147 38 H 11.005259 9.154309 10.861911 7.016310 8.933454 39 H 9.413862 7.343377 9.422435 4.986047 8.069131 40 H 7.111162 6.453911 7.518722 2.733534 5.618643 41 H 3.366941 5.166260 4.111953 3.168158 4.519391 42 H 3.386751 7.823940 4.664214 6.929743 6.058492 43 H 2.135469 7.902536 3.973031 6.556621 4.569797 44 H 2.818386 5.160389 2.701986 3.630861 2.567615 45 H 4.112561 4.601630 3.799446 2.536043 3.069050 46 H 4.260829 7.379902 6.173010 2.652968 3.061253 47 H 4.435656 8.580282 6.760731 3.895778 2.513625 48 H 3.080605 7.833214 5.641118 3.747589 2.473980 36 37 38 39 40 36 H 0.000000 37 H 2.326269 0.000000 38 H 4.721643 2.457487 0.000000 39 H 6.296103 4.956658 4.302535 0.000000 40 H 4.753016 4.297722 4.956222 2.472316 0.000000 41 H 8.222347 8.809529 10.085897 7.327704 5.442085 42 H 11.094543 12.228155 13.896742 11.566200 9.496421 43 H 9.718984 11.137181 13.099187 11.521221 9.226352 44 H 5.999363 7.028490 8.968442 8.222022 6.049569 45 H 4.845919 5.475493 7.263794 6.575377 4.527907 46 H 5.810441 6.893582 8.471581 6.389685 4.051978 47 H 5.381900 6.993094 8.896378 7.566452 5.172290 48 H 6.708077 8.122677 9.934827 8.091667 5.706237 41 42 43 44 45 41 H 0.000000 42 H 4.287677 0.000000 43 H 4.950616 2.519178 0.000000 44 H 4.474352 5.983033 4.535788 0.000000 45 H 4.541946 7.179133 6.086444 1.772515 0.000000 46 H 3.511568 6.432916 6.084509 4.762539 4.407689 47 H 4.905996 6.905273 6.008297 4.911304 4.850379 48 H 3.556962 5.167961 4.576940 4.426898 4.754814 46 47 48 46 H 0.000000 47 H 1.776123 0.000000 48 H 1.774436 1.771352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321580 0.0729952 0.0655113 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7833901858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.7409382128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000031 0.000278 -0.000405 Rot= 1.000000 -0.000003 0.000021 0.000003 Ang= 0.00 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3632. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 2256 854. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 4.05D-15 for 2256 854. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99389711 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000030937 0.000160318 0.000020253 2 9 -0.000015833 -0.000018220 -0.000013801 3 9 0.000027169 0.000046333 0.000017549 4 8 -0.000017318 -0.000020677 -0.000044521 5 7 0.000033225 -0.000062321 -0.000073044 6 7 -0.000017895 0.000030699 0.000033573 7 7 -0.000022309 0.000049224 0.000048088 8 7 0.000009671 0.000054287 0.000013757 9 7 0.029597169 -0.017260905 0.026621875 10 6 0.000015058 -0.000025782 -0.000025560 11 6 0.000010273 -0.000003656 -0.000003439 12 6 -0.000002679 0.000091110 -0.000043956 13 6 0.000043037 -0.000135579 0.000090728 14 6 0.000013122 0.000067086 0.000013085 15 6 -0.000010858 0.000032035 -0.000016052 16 6 -0.000112587 -0.000261969 -0.000103879 17 6 0.000012977 -0.000055293 -0.000012449 18 6 -0.000019763 0.000012411 0.000001326 19 6 -0.029062560 0.016836494 -0.026111542 20 6 0.000072508 0.000010128 0.000075579 21 6 -0.000133742 -0.000107291 -0.000156445 22 6 0.000448638 0.000021349 -0.000151585 23 6 -0.000647055 0.000422270 -0.000604305 24 6 -0.000060856 0.000043868 0.000431615 25 6 -0.000047868 0.000241809 -0.000017257 26 6 -0.000012915 0.000070475 0.000020842 27 6 -0.000045390 -0.000073650 -0.000039353 28 6 -0.000027319 -0.000047144 -0.000017828 29 6 0.000001290 0.000007753 0.000000804 30 6 0.000015804 0.000024365 0.000009158 31 6 0.000005428 -0.000000935 0.000002455 32 1 0.000004114 -0.000007463 -0.000004553 33 1 0.000005642 -0.000016415 -0.000011618 34 1 0.000015312 0.000043939 0.000039081 35 1 0.000017037 0.000033009 0.000028117 36 1 -0.000005485 -0.000025741 -0.000013886 37 1 -0.000020164 0.000000991 -0.000011668 38 1 -0.000003847 -0.000010689 0.000011551 39 1 -0.000032238 -0.000099302 -0.000016879 40 1 -0.000064149 -0.000103729 -0.000026356 41 1 0.000013775 0.000027952 0.000014946 42 1 0.000006219 0.000012092 0.000004974 43 1 -0.000005749 -0.000006137 -0.000000484 44 1 -0.000020349 -0.000015507 0.000030915 45 1 -0.000003036 0.000010300 0.000004508 46 1 0.000005377 0.000005050 -0.000008903 47 1 -0.000002018 0.000002194 -0.000003491 48 1 0.000010202 0.000000867 -0.000001926 ------------------------------------------------------------------- Cartesian Forces: Max 0.029597169 RMS 0.005065082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043389489 RMS 0.002691795 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312543 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 -0.00002 0.00000 -0.00002 -0.00002 3.27641 R2 3.24692 0.00004 0.00000 0.00004 0.00004 3.24696 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R5 2.65300 -0.00002 0.00000 -0.00002 -0.00002 2.65298 R6 1.84012 0.00001 0.00000 0.00001 0.00001 1.84013 R7 2.55534 0.00000 0.00000 0.00000 0.00000 2.55534 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73451 0.00000 0.00000 0.00000 0.00000 2.73451 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46156 0.00002 0.00000 0.00002 0.00002 2.46158 R14 2.60719 0.00001 0.00000 0.00001 0.00001 2.60720 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93574 0.00001 0.00000 0.00002 0.00002 2.93575 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06045 0.00000 0.00000 0.00000 0.00000 2.06045 R21 2.95541 -0.00002 0.00000 -0.00002 -0.00002 2.95539 R22 2.88399 0.00001 0.00000 0.00001 0.00001 2.88400 R23 2.90190 -0.00001 0.00000 -0.00001 -0.00001 2.90189 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R26 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 R27 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58141 0.00000 0.00000 0.00000 0.00000 2.58140 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78693 0.00006 0.00000 0.00007 0.00007 2.78700 R32 2.71221 0.00085 0.00000 0.00098 0.00098 2.71319 R33 2.64604 -0.00012 0.00000 -0.00013 -0.00013 2.64591 R34 2.64511 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61814 0.00015 0.00000 0.00017 0.00017 2.61831 R36 2.04926 0.00001 0.00000 0.00002 0.00002 2.04928 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04826 R39 2.64387 -0.00030 0.00000 -0.00035 -0.00035 2.64353 R40 2.61938 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04754 0.00001 0.00000 0.00001 0.00001 2.04755 R43 2.63365 0.00000 0.00000 0.00000 0.00000 2.63365 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61582 0.00000 0.00000 0.00000 0.00000 2.61582 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56304 -0.00001 0.00000 -0.00001 -0.00001 1.56303 A2 1.86174 -0.00001 0.00000 -0.00002 -0.00002 1.86172 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11168 -0.00001 0.00000 -0.00001 -0.00001 2.11167 A5 2.25661 0.00001 0.00000 0.00001 0.00001 2.25662 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78556 0.00000 0.00000 0.00000 0.00000 1.78556 A8 1.95820 0.00002 0.00000 0.00002 0.00002 1.95822 A9 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15111 0.00000 0.00000 0.00000 0.00000 2.15111 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A13 2.14432 0.00000 0.00000 -0.00001 -0.00001 2.14432 A14 2.20982 0.00000 0.00000 0.00000 0.00000 2.20982 A15 1.95459 0.00000 0.00000 0.00000 0.00000 1.95459 A16 1.90150 0.00001 0.00000 0.00001 0.00001 1.90152 A17 1.85940 -0.00001 0.00000 -0.00001 -0.00001 1.85940 A18 1.93073 -0.00001 0.00000 -0.00001 -0.00001 1.93072 A19 1.91769 0.00001 0.00000 0.00001 0.00001 1.91770 A20 1.89783 -0.00001 0.00000 -0.00002 -0.00002 1.89781 A21 1.91391 0.00001 0.00000 0.00001 0.00001 1.91393 A22 1.92909 0.00003 0.00000 0.00004 0.00004 1.92913 A23 1.86902 0.00001 0.00000 0.00001 0.00001 1.86903 A24 1.91538 -0.00001 0.00000 -0.00001 -0.00001 1.91537 A25 1.90911 -0.00006 0.00000 -0.00007 -0.00007 1.90904 A26 1.92676 0.00001 0.00000 0.00002 0.00002 1.92677 A27 1.94387 0.00001 0.00000 0.00001 0.00001 1.94387 A28 1.92748 -0.00003 0.00000 -0.00003 -0.00003 1.92745 A29 1.88506 -0.00003 0.00000 -0.00003 -0.00003 1.88503 A30 1.91394 0.00004 0.00000 0.00005 0.00005 1.91399 A31 1.90230 0.00001 0.00000 0.00001 0.00001 1.90231 A32 1.89003 0.00000 0.00000 -0.00001 -0.00001 1.89002 A33 1.92221 0.00000 0.00000 0.00000 0.00000 1.92221 A34 1.92584 0.00001 0.00000 0.00001 0.00001 1.92585 A35 1.92867 0.00000 0.00000 0.00000 0.00000 1.92866 A36 1.89891 0.00000 0.00000 0.00000 0.00000 1.89892 A37 1.89645 -0.00001 0.00000 -0.00001 -0.00001 1.89644 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98460 0.00000 0.00000 0.00000 0.00000 1.98460 A40 2.14483 0.00002 0.00000 0.00003 0.00003 2.14486 A41 2.15356 -0.00002 0.00000 -0.00002 -0.00002 2.15353 A42 1.92619 0.00001 0.00000 0.00002 0.00002 1.92621 A43 2.10965 -0.00001 0.00000 -0.00001 -0.00001 2.10964 A44 2.24713 -0.00001 0.00000 -0.00001 -0.00001 2.24712 A45 1.99264 -0.00003 0.00000 -0.00003 -0.00003 1.99261 A46 2.08195 0.00001 0.00000 0.00001 0.00001 2.08196 A47 2.20853 0.00002 0.00000 0.00003 0.00003 2.20856 A48 2.11348 0.00005 0.00000 0.00005 0.00005 2.11353 A49 2.09079 0.00004 0.00000 0.00005 0.00005 2.09083 A50 2.07892 -0.00009 0.00000 -0.00010 -0.00010 2.07881 A51 2.10666 -0.00001 0.00000 -0.00002 -0.00002 2.10664 A52 2.10022 -0.00001 0.00000 -0.00001 -0.00001 2.10021 A53 2.07618 0.00002 0.00000 0.00003 0.00003 2.07621 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09522 -0.00005 0.00000 -0.00005 -0.00005 2.09517 A57 2.09180 0.00005 0.00000 0.00006 0.00006 2.09186 A58 2.09360 0.00002 0.00000 0.00003 0.00003 2.09363 A59 2.09777 -0.00007 0.00000 -0.00008 -0.00008 2.09769 A60 2.08839 0.00009 0.00000 0.00011 0.00011 2.08850 A61 2.09506 -0.00005 0.00000 -0.00006 -0.00006 2.09501 A62 2.09973 -0.00005 0.00000 -0.00005 -0.00005 2.09968 A63 2.10638 -0.00001 0.00000 -0.00001 -0.00001 2.10637 A64 2.08513 -0.00001 0.00000 -0.00001 -0.00001 2.08511 A65 2.09167 0.00002 0.00000 0.00002 0.00002 2.09170 A66 2.09914 -0.00001 0.00000 -0.00002 -0.00002 2.09912 A67 2.13966 0.00002 0.00000 0.00002 0.00002 2.13969 A68 2.04401 -0.00001 0.00000 -0.00001 -0.00001 2.04400 A69 2.09304 0.00001 0.00000 0.00001 0.00001 2.09305 A70 2.08861 -0.00001 0.00000 -0.00001 -0.00001 2.08860 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A73 2.07591 0.00000 0.00000 0.00000 0.00000 2.07591 A74 2.13784 0.00000 0.00000 0.00000 0.00000 2.13784 A75 2.06241 0.00000 0.00000 0.00000 0.00000 2.06241 A76 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A77 2.11900 0.00000 0.00000 0.00000 0.00000 2.11900 A78 2.08142 0.00000 0.00000 0.00000 0.00000 2.08142 A79 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-0.00004 -3.07792 D13 0.07086 -0.00002 0.00000 -0.00003 -0.00003 0.07083 D14 -1.58676 -0.00003 0.00000 -0.00003 -0.00003 -1.58679 D15 2.55490 -0.00003 0.00000 -0.00003 -0.00003 2.55487 D16 0.51036 -0.00001 0.00000 -0.00001 -0.00001 0.51034 D17 1.47742 0.00000 0.00000 0.00000 0.00000 1.47742 D18 -0.66411 0.00000 0.00000 0.00000 0.00000 -0.66411 D19 -2.70865 0.00001 0.00000 0.00002 0.00002 -2.70863 D20 -0.00312 0.00002 0.00000 0.00003 0.00003 -0.00310 D21 3.13167 0.00000 0.00000 0.00000 0.00000 3.13168 D22 -0.00071 -0.00003 0.00000 -0.00004 -0.00004 -0.00074 D23 -3.13538 -0.00001 0.00000 -0.00001 -0.00001 -3.13539 D24 0.00441 0.00003 0.00000 0.00003 0.00003 0.00444 D25 3.13853 0.00001 0.00000 0.00001 0.00001 3.13854 D26 -0.00904 0.00001 0.00000 0.00001 0.00001 -0.00903 D27 -3.12992 -0.00010 0.00000 -0.00012 -0.00012 -3.13004 D28 0.01481 0.00002 0.00000 0.00002 0.00002 0.01483 D29 -3.13779 0.00005 0.00000 0.00006 0.00006 -3.13773 D30 0.94582 -0.00002 0.00000 -0.00002 -0.00002 0.94580 D31 3.06799 0.00002 0.00000 0.00003 0.00003 3.06802 D32 -1.09898 0.00000 0.00000 0.00000 0.00000 -1.09898 D33 3.07067 -0.00001 0.00000 -0.00001 -0.00001 3.07066 D34 -1.09035 0.00004 0.00000 0.00004 0.00004 -1.09031 D35 1.02587 0.00001 0.00000 0.00001 0.00001 1.02588 D36 -1.11696 -0.00002 0.00000 -0.00002 -0.00002 -1.11698 D37 1.00521 0.00002 0.00000 0.00003 0.00003 1.00524 D38 3.12143 0.00000 0.00000 0.00000 0.00000 3.12143 D39 -1.03874 -0.00004 0.00000 -0.00004 -0.00004 -1.03878 D40 1.09232 0.00001 0.00000 0.00001 0.00001 1.09232 D41 -3.12706 -0.00003 0.00000 -0.00004 -0.00004 -3.12710 D42 3.13140 -0.00007 0.00000 -0.00008 -0.00008 3.13132 D43 -1.02073 -0.00003 0.00000 -0.00003 -0.00003 -1.02076 D44 1.04308 -0.00006 0.00000 -0.00007 -0.00007 1.04300 D45 1.02583 0.00000 0.00000 0.00000 0.00000 1.02583 D46 -3.12630 0.00004 0.00000 0.00005 0.00005 -3.12625 D47 -1.06249 0.00001 0.00000 0.00001 0.00001 -1.06248 D48 -0.02628 -0.00001 0.00000 -0.00001 -0.00001 -0.02629 D49 -3.13758 0.00000 0.00000 0.00000 0.00000 -3.13757 D50 2.04661 -0.00002 0.00000 -0.00003 -0.00003 2.04658 D51 -1.06469 -0.00001 0.00000 -0.00001 -0.00001 -1.06470 D52 -2.12726 -0.00006 0.00000 -0.00007 -0.00007 -2.12734 D53 1.04462 -0.00005 0.00000 -0.00005 -0.00005 1.04457 D54 1.00563 0.00000 0.00000 0.00000 0.00000 1.00564 D55 3.10234 0.00001 0.00000 0.00001 0.00001 3.10235 D56 -1.08981 0.00001 0.00000 0.00002 0.00002 -1.08980 D57 -1.13324 0.00000 0.00000 0.00000 0.00000 -1.13323 D58 0.96347 0.00001 0.00000 0.00001 0.00001 0.96348 D59 3.05450 0.00001 0.00000 0.00001 0.00001 3.05452 D60 3.08370 -0.00002 0.00000 -0.00002 -0.00002 3.08367 D61 -1.10279 -0.00001 0.00000 -0.00002 -0.00002 -1.10280 D62 0.98825 -0.00001 0.00000 -0.00001 -0.00001 0.98824 D63 2.38040 -0.00012 0.00000 -0.00013 -0.00013 2.38026 D64 -0.78378 0.00001 0.00000 0.00001 0.00001 -0.78377 D65 -1.75422 -0.00009 0.00000 -0.00011 -0.00011 -1.75432 D66 1.36479 0.00003 0.00000 0.00003 0.00003 1.36482 D67 0.31963 -0.00007 0.00000 -0.00008 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0.00997 D86 3.14006 -0.00002 0.00000 -0.00002 -0.00002 3.14004 D87 -3.11448 -0.00004 0.00000 -0.00005 -0.00005 -3.11452 D88 0.01551 0.00003 0.00000 0.00003 0.00003 0.01554 D89 3.13617 0.00008 0.00000 0.00009 0.00009 3.13626 D90 -0.00069 0.00005 0.00000 0.00006 0.00006 -0.00064 D91 0.00615 0.00001 0.00000 0.00001 0.00001 0.00616 D92 -3.13071 -0.00002 0.00000 -0.00002 -0.00002 -3.13073 D93 3.14101 -0.00001 0.00000 -0.00001 -0.00001 3.14100 D94 0.00046 0.00003 0.00000 0.00004 0.00004 0.00050 D95 -0.00532 0.00002 0.00000 0.00002 0.00002 -0.00530 D96 3.13732 0.00006 0.00000 0.00007 0.00007 3.13739 D97 0.00202 -0.00006 0.00000 -0.00006 -0.00006 0.00196 D98 -3.13686 0.00005 0.00000 0.00006 0.00006 -3.13680 D99 -3.14062 -0.00010 0.00000 -0.00011 -0.00011 -3.14073 D100 0.00368 0.00001 0.00000 0.00001 0.00001 0.00369 D101 -3.11237 0.00005 0.00000 0.00005 0.00005 -3.11232 D102 0.02544 -0.00001 0.00000 -0.00001 -0.00001 0.02543 D103 0.00055 0.00003 0.00000 0.00004 0.00004 0.00059 D104 3.13836 -0.00002 0.00000 -0.00003 -0.00003 3.13833 D105 -0.02063 -0.00004 0.00000 -0.00004 -0.00004 -0.02067 D106 3.11091 -0.00004 0.00000 -0.00004 -0.00004 3.11087 D107 -3.13283 -0.00002 0.00000 -0.00003 -0.00003 -3.13285 D108 -0.00129 -0.00002 0.00000 -0.00002 -0.00002 -0.00131 D109 3.14144 -0.00006 0.00000 -0.00007 -0.00007 3.14137 D110 0.00054 -0.00002 0.00000 -0.00002 -0.00002 0.00051 D111 0.00365 0.00000 0.00000 -0.00001 -0.00001 0.00365 D112 -3.13724 0.00004 0.00000 0.00004 0.00004 -3.13720 D113 3.14137 0.00004 0.00000 0.00004 0.00004 3.14141 D114 -0.00054 0.00003 0.00000 0.00003 0.00003 -0.00050 D115 -0.00092 -0.00001 0.00000 -0.00001 -0.00001 -0.00092 D116 3.14036 -0.00001 0.00000 -0.00001 -0.00001 3.14035 D117 0.00020 0.00002 0.00000 0.00002 0.00002 0.00021 D118 3.14094 0.00001 0.00000 0.00001 0.00001 3.14095 D119 -3.14108 0.00002 0.00000 0.00003 0.00003 -3.14105 D120 -0.00033 0.00002 0.00000 0.00002 0.00002 -0.00032 D121 3.13264 0.00000 0.00000 0.00000 0.00000 3.13264 D122 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D123 -0.00812 0.00001 0.00000 0.00001 0.00001 -0.00812 D124 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13983 Item Value Threshold Converged? Maximum Force 0.043389 0.000002 NO RMS Force 0.002692 0.000001 NO Maximum Displacement 0.033167 0.000006 NO RMS Displacement 0.003125 0.000004 NO Predicted change in Energy=-2.183379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995104 7.919824 6.672299 2 9 0 -2.007574 10.821173 2.840730 3 9 0 2.392999 9.460207 -0.015030 4 8 0 1.073544 8.396072 4.463742 5 7 0 1.124695 11.166500 5.086287 6 7 0 2.153198 10.899577 5.922619 7 7 0 2.719634 12.533548 4.465229 8 7 0 -0.509297 7.366476 6.488840 9 7 0 3.792405 4.282248 11.991851 10 6 0 3.080540 11.744186 5.511549 11 6 0 1.482979 12.135733 4.225904 12 6 0 -0.100620 10.398870 5.143508 13 6 0 -0.063788 9.172471 4.190588 14 6 0 -1.364310 8.323056 4.372252 15 6 0 -1.373614 7.106408 3.435349 16 6 0 -1.497284 7.863784 5.800827 17 6 0 -2.211674 7.229170 8.036671 18 6 0 -0.891069 7.008958 7.765526 19 6 0 2.996046 4.749145 11.274268 20 6 0 0.109397 6.432176 8.682845 21 6 0 -0.121518 6.377131 10.062729 22 6 0 0.818305 5.821224 10.915636 23 6 0 2.016280 5.320167 10.393704 24 6 0 2.263525 5.379434 9.018110 25 6 0 1.313038 5.931380 8.173426 26 6 0 0.058845 9.655477 2.748091 27 6 0 1.180063 9.324596 1.989344 28 6 0 1.300276 9.795819 0.692117 29 6 0 0.339024 10.598086 0.099955 30 6 0 -0.784846 10.935196 0.845931 31 6 0 -0.903497 10.462713 2.141609 32 1 0 4.049621 11.797043 5.987058 33 1 0 0.820206 12.515875 3.461900 34 1 0 0.913410 7.956990 5.318003 35 1 0 -2.219458 8.960229 4.136017 36 1 0 -2.761849 7.010389 8.939596 37 1 0 -1.034738 6.784960 10.481889 38 1 0 0.633483 5.783263 11.982978 39 1 0 3.193938 4.994138 8.616980 40 1 0 1.499553 5.974740 7.106962 41 1 0 1.953562 8.703172 2.419979 42 1 0 0.467787 10.948861 -0.916716 43 1 0 -1.568498 11.560110 0.434648 44 1 0 -0.939018 11.051311 4.897548 45 1 0 -0.208794 10.063476 6.175332 46 1 0 -0.493210 6.486195 3.615926 47 1 0 -2.269205 6.504035 3.604027 48 1 0 -1.366752 7.427416 2.391329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906522 0.000000 3 F 8.724953 5.419652 0.000000 4 O 4.653863 4.243651 4.788814 0.000000 5 N 5.479880 3.869481 5.526614 2.839974 0.000000 6 N 5.995495 5.178437 6.114325 3.092170 1.352227 7 N 7.669149 5.283722 5.442870 4.452901 2.190517 8 N 2.553251 5.242944 7.423432 2.768840 4.367753 9 N 9.359480 12.654655 13.150467 8.999343 10.109224 10 C 7.272313 5.820149 6.019331 4.041757 2.083242 11 C 6.619061 3.978786 5.096282 3.769519 1.344634 12 C 4.106204 3.019537 5.806009 2.419080 1.447040 13 C 4.039880 2.884205 4.879120 1.403899 2.488156 14 C 2.848211 2.999989 5.887166 2.440663 3.845798 15 C 3.710623 3.815096 5.624310 2.951171 5.044947 16 C 1.733802 4.215295 7.176842 2.946233 4.277064 17 C 1.718219 6.319964 9.539939 4.992008 5.944636 18 C 2.540037 6.327178 8.793792 4.084797 5.341047 19 C 8.192997 11.533876 12.247694 7.961115 9.109089 20 C 3.986642 7.607573 9.488775 4.752610 6.031574 21 C 4.704511 8.687001 10.834638 6.070664 7.018268 22 C 6.078825 9.909045 11.627610 6.951398 7.914996 23 C 6.761734 10.173490 11.208194 6.746436 7.946271 24 C 6.293615 9.274418 9.912976 5.590924 7.088462 25 C 4.976684 7.960791 8.981634 4.460249 6.080492 26 C 5.266736 2.374345 3.622325 2.357790 2.981005 27 C 6.429268 3.622931 2.346725 2.645023 3.603711 28 C 7.598173 4.075507 1.344148 4.029374 4.606336 29 C 7.841251 3.614988 2.350915 4.942775 5.079752 30 C 6.922736 2.342496 3.607706 4.794718 4.656229 31 C 5.600737 1.355083 4.064848 3.684019 3.644175 32 H 8.070349 6.895021 6.650583 4.769080 3.124766 33 H 6.781367 3.354729 4.888745 4.247428 2.133579 34 H 4.136664 4.782528 5.734988 0.973754 3.224793 35 H 2.849000 2.277229 6.225425 3.357014 4.117524 36 H 2.454000 7.230986 10.618822 6.055050 6.872152 37 H 4.432146 8.696248 11.361850 6.577129 7.278294 38 H 6.777525 10.767377 12.671543 7.972411 8.762698 39 H 7.116577 9.714686 9.751866 5.772228 7.405783 40 H 4.916730 7.347692 7.979317 3.609840 5.583728 41 H 6.571541 4.511492 2.587562 2.246265 3.723466 42 H 8.874674 4.501346 2.595297 5.986067 6.042759 43 H 7.361737 2.555004 4.506136 5.764124 5.389431 44 H 4.145291 2.329222 6.145516 3.359895 2.075525 45 H 3.550456 3.863843 6.741946 2.711857 2.044719 46 H 4.201927 4.656851 5.509881 2.611731 5.165736 47 H 3.456253 4.391896 6.600960 3.936100 5.954346 48 H 4.606594 3.482843 4.904949 3.344882 5.239356 6 7 8 9 10 6 N 0.000000 7 N 2.261570 0.000000 8 N 4.460077 6.420251 0.000000 9 N 9.127519 11.219841 7.635459 0.000000 10 C 1.319964 1.359460 5.745116 9.908661 0.000000 11 C 2.203660 1.320927 5.642327 11.283643 2.087676 12 C 2.436681 3.601492 3.342506 9.973390 3.473486 13 C 3.301190 4.372608 2.956697 9.982194 4.271470 14 C 4.627630 5.866471 2.475083 10.048787 5.723531 15 C 5.745698 6.875259 3.184099 10.386402 6.757150 16 C 4.749410 6.432178 1.302611 8.895897 6.008134 17 C 6.082204 8.075235 2.304935 7.770248 7.400617 18 C 5.272645 7.379040 1.379673 6.872532 6.578485 19 C 8.196240 10.345837 6.483685 1.169233 9.063479 20 C 5.635037 7.863102 2.463607 5.397801 6.863108 21 C 6.539676 8.792362 3.728521 4.840334 7.731215 22 C 7.245814 9.501479 4.873075 3.517379 8.330866 23 C 7.151165 9.363461 5.080737 2.604989 8.138557 24 C 6.329788 8.492238 4.246656 3.519151 7.312561 25 C 5.518603 7.701809 2.866747 4.842237 6.633126 26 C 4.001466 4.279212 4.422162 11.325112 4.596743 27 C 4.347207 4.335626 5.189762 11.502163 4.676768 28 C 5.413309 4.872999 6.540509 12.817728 5.494762 29 C 6.106189 5.335629 7.209771 13.900822 6.173719 30 C 5.865675 5.285398 6.682373 13.763883 6.112583 31 C 4.881626 4.776468 5.351681 12.541009 5.373195 32 H 2.099052 2.151109 6.376946 9.622673 1.080750 33 H 3.231784 2.148210 6.119334 12.222382 3.147328 34 H 3.249839 4.993451 1.934854 8.144482 4.367696 35 H 5.106186 6.105048 3.316696 10.942583 6.142677 36 H 6.955977 8.976185 3.347685 7.727694 8.264008 37 H 6.919534 9.129171 4.069237 5.643125 8.138409 38 H 8.075528 10.316730 5.830786 3.497414 9.132364 39 H 6.573959 8.620018 4.885788 3.500672 7.430997 40 H 5.107244 7.175327 2.520810 5.655426 6.191233 41 H 4.139147 4.409273 4.940451 10.702646 4.480586 42 H 7.044114 6.045442 8.284348 14.903956 6.984383 43 H 6.663719 5.965001 7.440545 14.672269 6.886390 44 H 3.261226 3.971104 4.036691 10.887410 4.124793 45 H 2.518320 4.195402 2.731738 9.124916 3.753014 46 H 5.639348 6.900301 3.004794 9.663332 6.634119 47 H 6.652391 7.873069 3.487581 10.584660 7.727716 48 H 6.075850 6.860917 4.186709 11.343677 6.938925 11 12 13 14 15 11 C 0.000000 12 C 2.523188 0.000000 13 C 3.342852 1.553535 0.000000 14 C 4.760775 2.549657 1.563926 0.000000 15 C 5.837741 3.921560 2.560204 1.535613 0.000000 16 C 5.441682 2.968064 2.521992 1.506465 2.486845 17 C 7.228193 4.782671 4.814789 3.916961 4.678630 18 C 6.666997 4.357900 4.259738 3.669485 4.358071 19 C 10.321361 8.893534 8.894207 8.911978 9.278969 20 C 7.367606 5.320308 5.264939 4.932388 5.494554 21 C 8.354905 6.354019 6.503792 6.141066 6.783934 22 C 9.223195 7.424064 7.565396 7.337495 7.900057 23 C 9.207503 7.605199 7.592469 7.530181 7.943598 24 C 8.319980 6.767308 6.565705 6.588633 6.883200 25 C 7.355665 5.580081 5.316326 5.228502 5.572088 26 C 3.219280 2.513183 1.526149 2.537443 3.003667 27 C 3.605059 3.569729 2.532939 3.627006 3.678663 28 C 4.242197 4.705429 3.806380 4.776237 4.680592 29 C 4.549335 5.066597 4.350622 5.131241 5.123456 30 C 4.243647 4.384630 3.848877 4.426510 4.659544 31 C 3.583093 3.108068 2.562840 3.125100 3.627610 32 H 3.131138 4.459928 5.199598 6.632256 7.610831 33 H 1.080499 2.856122 3.534230 4.814622 5.837456 34 H 4.356488 2.649808 1.924415 2.493282 3.081940 35 H 4.878519 2.752127 2.166781 1.092280 2.154771 36 H 8.155158 5.742319 5.874284 4.953467 5.677425 37 H 8.608543 6.513926 6.798781 6.308884 7.062003 38 H 10.062193 8.283785 8.526093 8.268305 8.879252 39 H 8.556361 7.220128 6.903926 7.062368 7.223124 40 H 6.801368 5.097905 4.601603 4.603796 4.797552 41 H 3.907081 3.809549 2.724884 3.868350 3.827628 42 H 5.374553 6.111619 5.433478 6.182606 6.090622 43 H 4.900661 5.067199 4.698091 5.101464 5.373793 44 H 2.737362 1.090453 2.189946 2.810726 4.229558 45 H 3.310078 1.090344 2.180396 2.759596 4.196256 46 H 6.016201 4.218609 2.780417 2.169079 1.091963 47 H 6.795708 4.716196 3.511192 2.172060 1.092423 48 H 5.801282 4.243480 2.824936 2.173990 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431479 0.000000 18 C 2.226717 1.366020 0.000000 19 C 7.736249 6.614598 5.703305 0.000000 20 C 3.596798 2.537737 1.474816 4.228570 0.000000 21 C 4.718759 3.033091 2.503709 3.719861 1.400154 22 C 5.974553 4.410388 3.775694 2.453676 2.420985 23 C 6.317409 5.203412 4.267554 1.435757 2.792814 24 C 5.537742 4.940866 3.765073 2.454404 2.420937 25 C 4.154676 3.758532 2.487096 3.720942 1.399664 26 C 3.866639 6.245903 5.751613 10.266204 6.753780 27 C 4.881553 7.243263 6.558662 10.509156 7.369897 28 C 6.136613 8.536039 7.912124 11.845948 8.751230 29 C 6.583948 8.991503 8.553125 12.889342 9.543246 30 C 5.873000 8.214451 7.956596 12.700889 9.082626 31 C 4.527349 6.849736 6.599774 11.456734 7.749771 32 H 6.802453 8.016869 7.106273 8.873413 7.181534 33 H 5.699411 7.620372 7.195540 11.228956 8.048286 34 H 2.460336 4.205595 3.185166 7.078470 3.780696 35 H 2.120217 4.267521 4.329597 9.792310 5.699848 36 H 3.489882 1.079736 2.208678 6.611903 2.940119 37 H 4.825987 2.749834 2.729367 4.584717 2.161032 38 H 6.862050 5.075323 4.649031 2.674579 3.403914 39 H 6.178443 5.878161 4.633763 2.675885 3.403923 40 H 3.775647 4.026309 2.686706 4.594346 2.150626 41 H 4.903370 7.146265 6.287858 9.752924 6.912442 42 H 7.648829 10.058765 9.630714 13.908582 10.615105 43 H 6.516423 8.772769 8.655268 13.591235 9.856155 44 H 3.359747 5.107103 4.956633 9.791046 6.063337 45 H 2.576646 3.938198 3.510598 8.031953 4.424388 46 H 2.771229 4.800846 4.201280 8.593163 5.102913 47 H 2.696425 4.491933 4.412740 9.467581 5.608681 48 H 3.439786 5.711662 5.411412 10.252499 6.538555 21 22 23 24 25 21 C 0.000000 22 C 1.385550 0.000000 23 C 2.407675 1.399506 0.000000 24 C 2.788379 2.425787 1.398893 0.000000 25 C 2.413734 2.788657 2.407855 1.386203 0.000000 26 C 8.017732 9.054671 9.004548 7.903056 6.698968 27 C 8.692596 9.595998 9.347085 8.132758 7.055103 28 C 10.075580 10.979529 10.708171 9.473883 8.420454 29 C 10.829840 11.833304 11.688922 10.510544 9.375916 30 C 10.303657 11.407093 11.425185 10.341352 9.117647 31 C 8.946934 10.074302 10.152239 9.118992 7.863131 32 H 7.961466 8.393015 8.093388 7.318683 6.831917 33 H 9.063221 10.018809 10.062739 9.158790 8.111531 34 H 5.106805 5.991998 5.825110 4.707164 3.523669 35 H 6.797034 8.065023 8.387502 7.533529 6.160611 36 H 2.938332 4.258679 5.272741 5.283991 4.284388 37 H 1.084432 2.133235 3.385574 3.872556 3.401420 38 H 2.147105 1.083891 2.156937 3.407427 3.872521 39 H 3.872352 3.407569 2.156368 1.083987 2.147777 40 H 3.395048 3.872166 3.390892 2.142552 1.083519 41 H 8.253972 9.042710 8.661925 7.394501 6.418353 42 H 11.907822 12.900390 12.728143 11.530132 10.417305 43 H 11.029822 12.185350 12.286998 11.249932 9.993725 44 H 7.013940 8.164519 8.472752 7.707496 6.482039 45 H 5.358042 6.443766 6.726411 6.011156 4.835553 46 H 6.458430 7.446343 7.320891 6.165070 4.933676 47 H 6.807606 7.966089 8.115827 7.150011 5.834364 48 H 7.842455 8.945286 8.939990 7.828625 6.546148 26 27 28 29 30 26 C 0.000000 27 C 1.393668 0.000000 28 C 2.405800 1.385388 0.000000 29 C 2.824825 2.428768 1.385025 0.000000 30 C 2.442889 2.786089 2.381086 1.390398 0.000000 31 C 1.394830 2.379016 2.720733 2.393854 1.384233 32 H 5.568079 5.507183 6.292869 7.061445 7.109574 33 H 3.044844 3.533013 3.911633 3.900273 3.452251 34 H 3.196809 3.608520 4.992973 5.876507 5.634999 35 H 2.756877 4.037042 4.994715 5.051554 4.096739 36 H 7.299832 8.318668 9.606268 10.031263 9.209781 37 H 8.321504 9.136652 10.505103 11.145030 10.494693 38 H 10.030324 10.616615 12.001199 12.824799 12.352647 39 H 8.124085 8.169096 9.457566 10.587469 10.560119 40 H 5.884150 6.124836 7.469310 8.474686 8.308135 41 H 2.145809 1.081626 2.146199 3.402932 3.867614 42 H 3.907798 3.404520 2.147297 1.083163 2.162452 43 H 3.409969 3.869004 3.377703 2.162441 1.083412 44 H 2.750318 3.991203 4.927104 4.985550 4.056212 45 H 3.461802 4.471841 5.693380 6.123407 5.430860 46 H 3.332004 3.674525 4.766431 5.473784 5.248955 47 H 4.010490 4.739222 5.661824 5.986872 5.426380 48 H 2.669056 3.201117 3.950910 4.267694 3.877033 31 32 33 34 35 31 C 0.000000 32 H 6.411029 0.000000 33 H 2.988277 4.162002 0.000000 34 H 4.435006 5.002945 4.923133 0.000000 35 H 2.822565 7.125673 4.726162 3.495489 0.000000 36 H 7.847588 8.833213 8.552581 5.245905 5.212527 37 H 9.116104 8.436539 9.250105 5.642221 6.812154 38 H 11.005095 9.153502 10.861478 7.016078 8.933487 39 H 9.414070 7.343582 9.422632 4.986236 8.069310 40 H 7.111349 6.454164 7.518938 2.733725 5.618781 41 H 3.366936 5.166193 4.111788 3.168161 4.519398 42 H 3.386755 7.823748 4.663905 6.929761 6.058552 43 H 2.135468 7.902446 3.972864 6.556638 4.569820 44 H 2.818317 5.160394 2.702019 3.630853 2.567504 45 H 4.112532 4.601609 3.799449 2.536068 3.068994 46 H 4.260826 7.380019 6.172992 2.653089 3.061253 47 H 4.435646 8.580345 6.760687 3.895873 2.513638 48 H 3.080582 7.833262 5.641039 3.747667 2.473976 36 37 38 39 40 36 H 0.000000 37 H 2.326455 0.000000 38 H 4.721895 2.457566 0.000000 39 H 6.296090 4.956474 4.302161 0.000000 40 H 4.752964 4.297584 4.956034 2.472383 0.000000 41 H 8.222288 8.809305 10.085605 7.327912 5.442267 42 H 11.094548 12.227994 13.896509 11.566416 9.496622 43 H 9.718960 11.137055 13.099031 11.521430 9.226541 44 H 5.999159 7.028212 8.968188 8.222217 6.049769 45 H 4.845676 5.475151 7.263499 6.575593 4.528151 46 H 5.810591 6.893762 8.471783 6.389979 4.052162 47 H 5.382136 6.993412 8.896737 7.566731 5.172450 48 H 6.708205 8.122816 9.934984 8.091939 5.706414 41 42 43 44 45 41 H 0.000000 42 H 4.287678 0.000000 43 H 4.950610 2.519180 0.000000 44 H 4.474274 5.982915 4.535703 0.000000 45 H 4.541903 7.179053 6.086391 1.772505 0.000000 46 H 3.511690 6.433020 6.084520 4.762518 4.407764 47 H 4.906112 6.905413 6.008315 4.911243 4.850414 48 H 3.557086 5.168101 4.576948 4.426816 4.754824 46 47 48 46 H 0.000000 47 H 1.776125 0.000000 48 H 1.774433 1.771353 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320133 0.0729450 0.0654609 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.9145582023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.8721159389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000839 -0.000227 0.000345 Rot= 1.000000 0.000000 -0.000012 -0.000023 Ang= 0.00 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3234 381. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3096 1480. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99437712 A.U. after 11 cycles NFock= 11 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 0.000038735 0.000131470 0.000064568 2 9 -0.000015653 -0.000019124 -0.000011000 3 9 0.000023097 0.000045139 0.000019120 4 8 -0.000023344 -0.000030085 -0.000032524 5 7 0.000031742 -0.000064734 -0.000071654 6 7 -0.000016090 0.000027670 0.000033486 7 7 -0.000023825 0.000044118 0.000044400 8 7 0.000022212 0.000038961 0.000015837 9 7 -0.015183811 0.008969374 -0.013706282 10 6 0.000013372 -0.000023889 -0.000021819 11 6 0.000009305 0.000001399 -0.000003268 12 6 -0.000000888 0.000089894 -0.000041501 13 6 0.000046644 -0.000112782 0.000084444 14 6 0.000011660 0.000073055 0.000010454 15 6 -0.000010733 0.000024975 -0.000012866 16 6 -0.000071993 -0.000272381 -0.000090270 17 6 -0.000015768 -0.000040790 -0.000007337 18 6 0.000017696 0.000011761 -0.000011485 19 6 0.014848287 -0.008875437 0.013430158 20 6 -0.000025175 0.000055649 -0.000006851 21 6 -0.000042259 -0.000171705 0.000048249 22 6 -0.000106178 0.000244471 0.000108339 23 6 0.000356087 -0.000174114 0.000310760 24 6 0.000075363 0.000061257 -0.000211999 25 6 0.000145916 0.000140962 0.000039108 26 6 -0.000014322 0.000061842 0.000016346 27 6 -0.000043217 -0.000072050 -0.000036452 28 6 -0.000022618 -0.000045294 -0.000018281 29 6 0.000000128 0.000007510 0.000001287 30 6 0.000016534 0.000023996 0.000009067 31 6 0.000004624 -0.000001646 0.000001388 32 1 0.000003904 -0.000007347 -0.000004549 33 1 0.000006139 -0.000015682 -0.000011613 34 1 0.000024776 0.000050712 0.000024494 35 1 0.000014926 0.000030737 0.000028646 36 1 -0.000010764 -0.000024350 -0.000009732 37 1 0.000005056 -0.000013648 0.000005995 38 1 -0.000002846 -0.000007988 -0.000008214 39 1 -0.000049868 -0.000090137 -0.000012238 40 1 -0.000042616 -0.000111104 -0.000008182 41 1 0.000014054 0.000027244 0.000013440 42 1 0.000005946 0.000011880 0.000005090 43 1 -0.000005584 -0.000006094 -0.000000433 44 1 -0.000019440 -0.000014569 0.000030141 45 1 -0.000001649 0.000011548 0.000005317 46 1 0.000004870 0.000005179 -0.000008846 47 1 -0.000001857 0.000001559 -0.000004360 48 1 0.000009425 0.000002590 0.000001623 ------------------------------------------------------------------- Cartesian Forces: Max 0.015183811 RMS 0.002607648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022335054 RMS 0.001385817 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313928 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00001 0.00000 0.00002 0.00002 3.27643 R2 3.24696 -0.00002 0.00000 -0.00004 -0.00004 3.24692 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R5 2.65298 -0.00001 0.00000 -0.00003 -0.00003 2.65296 R6 1.84013 -0.00001 0.00000 -0.00001 -0.00001 1.84012 R7 2.55534 0.00000 0.00000 0.00000 0.00000 2.55534 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73451 0.00000 0.00000 -0.00001 -0.00001 2.73450 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46158 -0.00001 0.00000 -0.00001 -0.00001 2.46156 R14 2.60720 -0.00001 0.00000 -0.00002 -0.00002 2.60719 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93575 0.00002 0.00000 0.00003 0.00003 2.93579 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06045 0.00000 0.00000 0.00000 0.00000 2.06046 R21 2.95539 -0.00001 0.00000 -0.00001 -0.00001 2.95538 R22 2.88400 0.00001 0.00000 0.00002 0.00002 2.88402 R23 2.90189 -0.00001 0.00000 -0.00002 -0.00002 2.90187 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84681 R25 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R26 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 R27 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58140 0.00000 0.00000 0.00000 0.00000 2.58141 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78700 -0.00003 0.00000 -0.00007 -0.00007 2.78693 R32 2.71319 -0.00044 0.00000 -0.00098 -0.00098 2.71221 R33 2.64591 0.00006 0.00000 0.00013 0.00013 2.64604 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64511 R35 2.61831 -0.00008 0.00000 -0.00017 -0.00017 2.61814 R36 2.04928 -0.00001 0.00000 -0.00001 -0.00001 2.04926 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04826 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64353 0.00016 0.00000 0.00035 0.00035 2.64387 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61938 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04755 0.00000 0.00000 -0.00001 -0.00001 2.04755 R43 2.63365 0.00000 0.00000 0.00000 0.00000 2.63365 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61582 0.00000 0.00000 0.00000 0.00000 2.61582 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56303 0.00000 0.00000 0.00001 0.00001 1.56304 A2 1.86172 0.00000 0.00000 -0.00001 -0.00001 1.86171 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11167 -0.00001 0.00000 -0.00002 -0.00002 2.11165 A5 2.25662 0.00001 0.00000 0.00002 0.00002 2.25664 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78556 0.00000 0.00000 0.00000 0.00000 1.78556 A8 1.95822 -0.00001 0.00000 -0.00003 -0.00003 1.95819 A9 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15111 0.00000 0.00000 0.00000 0.00000 2.15111 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A13 2.14432 0.00000 0.00000 -0.00001 -0.00001 2.14431 A14 2.20982 0.00000 0.00000 0.00001 0.00001 2.20983 A15 1.95459 0.00000 0.00000 0.00001 0.00001 1.95460 A16 1.90152 0.00001 0.00000 0.00003 0.00003 1.90155 A17 1.85940 -0.00001 0.00000 -0.00002 -0.00002 1.85938 A18 1.93072 -0.00001 0.00000 -0.00002 -0.00002 1.93070 A19 1.91770 0.00001 0.00000 0.00003 0.00003 1.91773 A20 1.89781 -0.00001 0.00000 -0.00003 -0.00003 1.89778 A21 1.91393 0.00001 0.00000 0.00002 0.00002 1.91395 A22 1.92913 0.00004 0.00000 0.00008 0.00008 1.92921 A23 1.86903 0.00001 0.00000 0.00001 0.00001 1.86905 A24 1.91537 -0.00001 0.00000 -0.00001 -0.00001 1.91536 A25 1.90904 -0.00005 0.00000 -0.00012 -0.00012 1.90892 A26 1.92677 0.00000 0.00000 0.00001 0.00001 1.92678 A27 1.94387 0.00000 0.00000 0.00001 0.00001 1.94388 A28 1.92745 -0.00001 0.00000 -0.00001 -0.00001 1.92744 A29 1.88503 -0.00003 0.00000 -0.00007 -0.00007 1.88496 A30 1.91399 0.00003 0.00000 0.00006 0.00006 1.91405 A31 1.90231 0.00001 0.00000 0.00003 0.00003 1.90234 A32 1.89002 -0.00001 0.00000 -0.00002 -0.00002 1.89000 A33 1.92221 0.00000 0.00000 0.00000 0.00000 1.92221 A34 1.92585 0.00001 0.00000 0.00002 0.00002 1.92586 A35 1.92866 -0.00001 0.00000 -0.00001 -0.00001 1.92865 A36 1.89892 0.00000 0.00000 0.00000 0.00000 1.89892 A37 1.89644 -0.00001 0.00000 -0.00001 -0.00001 1.89643 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98460 0.00000 0.00000 0.00001 0.00001 1.98460 A40 2.14486 0.00000 0.00000 0.00000 0.00000 2.14486 A41 2.15353 0.00000 0.00000 0.00000 0.00000 2.15353 A42 1.92621 -0.00001 0.00000 -0.00002 -0.00002 1.92619 A43 2.10964 0.00000 0.00000 0.00000 0.00000 2.10965 A44 2.24712 0.00001 0.00000 0.00002 0.00002 2.24714 A45 1.99261 0.00002 0.00000 0.00004 0.00004 1.99265 A46 2.08196 -0.00001 0.00000 -0.00002 -0.00002 2.08194 A47 2.20856 -0.00001 0.00000 -0.00002 -0.00002 2.20854 A48 2.11353 -0.00002 0.00000 -0.00005 -0.00005 2.11349 A49 2.09083 -0.00003 0.00000 -0.00006 -0.00006 2.09078 A50 2.07881 0.00005 0.00000 0.00011 0.00011 2.07892 A51 2.10664 0.00001 0.00000 0.00001 0.00001 2.10665 A52 2.10021 0.00001 0.00000 0.00002 0.00002 2.10023 A53 2.07621 -0.00001 0.00000 -0.00003 -0.00003 2.07618 A54 2.08829 -0.00005 0.00000 -0.00010 -0.00010 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09517 0.00002 0.00000 0.00006 0.00006 2.09522 A57 2.09186 -0.00002 0.00000 -0.00004 -0.00004 2.09181 A58 2.09363 -0.00002 0.00000 -0.00004 -0.00004 2.09359 A59 2.09769 0.00004 0.00000 0.00009 0.00009 2.09778 A60 2.08850 -0.00005 0.00000 -0.00011 -0.00011 2.08839 A61 2.09501 0.00003 0.00000 0.00006 0.00006 2.09507 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09973 A63 2.10637 0.00001 0.00000 0.00001 0.00001 2.10638 A64 2.08511 0.00001 0.00000 0.00002 0.00002 2.08513 A65 2.09170 -0.00001 0.00000 -0.00003 -0.00003 2.09167 A66 2.09912 -0.00001 0.00000 -0.00002 -0.00002 2.09910 A67 2.13969 0.00001 0.00000 0.00003 0.00003 2.13971 A68 2.04400 0.00000 0.00000 -0.00001 -0.00001 2.04399 A69 2.09305 0.00000 0.00000 0.00001 0.00001 2.09306 A70 2.08860 0.00000 0.00000 -0.00001 -0.00001 2.08859 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 A73 2.07591 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13784 0.00000 0.00000 0.00000 0.00000 2.13784 A75 2.06241 0.00000 0.00000 0.00000 0.00000 2.06240 A76 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A77 2.11900 0.00000 0.00000 0.00000 0.00000 2.11900 A78 2.08142 0.00000 0.00000 0.00001 0.00001 2.08143 A79 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A80 2.08313 0.00000 0.00000 -0.00001 -0.00001 2.08312 A81 2.08392 0.00001 0.00000 0.00001 0.00001 2.08393 A82 2.05157 -0.00001 0.00000 -0.00001 -0.00001 2.05156 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14079 0.00001 0.00000 0.00002 0.00002 3.14081 A85 3.14402 -0.00011 0.00000 -0.00024 -0.00024 3.14378 D1 0.00115 -0.00002 0.00000 -0.00005 -0.00005 0.00110 D2 3.12228 0.00008 0.00000 0.00019 0.00019 3.12246 D3 0.00704 0.00003 0.00000 0.00007 0.00007 0.00712 D4 -3.11433 0.00001 0.00000 0.00001 0.00001 -3.11431 D5 1.25223 -0.00001 0.00000 -0.00003 -0.00003 1.25220 D6 -0.86171 -0.00003 0.00000 -0.00008 -0.00008 -0.86178 D7 -2.96125 -0.00006 0.00000 -0.00014 -0.00014 -2.96139 D8 0.00573 0.00000 0.00000 -0.00001 -0.00001 0.00572 D9 3.08378 0.00002 0.00000 0.00004 0.00004 3.08382 D10 -0.00673 -0.00001 0.00000 -0.00003 -0.00003 -0.00676 D11 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D12 -3.07792 -0.00004 0.00000 -0.00008 -0.00008 -3.07800 D13 0.07083 -0.00002 0.00000 -0.00005 -0.00005 0.07078 D14 -1.58679 -0.00002 0.00000 -0.00006 -0.00006 -1.58685 D15 2.55487 -0.00003 0.00000 -0.00006 -0.00006 2.55481 D16 0.51034 -0.00001 0.00000 -0.00003 -0.00003 0.51032 D17 1.47742 0.00000 0.00000 0.00000 0.00000 1.47742 D18 -0.66411 0.00000 0.00000 0.00000 0.00000 -0.66411 D19 -2.70863 0.00001 0.00000 0.00003 0.00003 -2.70860 D20 -0.00310 0.00002 0.00000 0.00005 0.00005 -0.00305 D21 3.13168 0.00000 0.00000 0.00001 0.00001 3.13168 D22 -0.00074 -0.00003 0.00000 -0.00006 -0.00006 -0.00081 D23 -3.13539 -0.00001 0.00000 -0.00002 -0.00002 -3.13542 D24 0.00444 0.00002 0.00000 0.00005 0.00005 0.00450 D25 3.13854 0.00001 0.00000 0.00002 0.00002 3.13857 D26 -0.00903 0.00001 0.00000 0.00002 0.00002 -0.00902 D27 -3.13004 -0.00010 0.00000 -0.00022 -0.00022 -3.13026 D28 0.01483 0.00002 0.00000 0.00004 0.00004 0.01488 D29 -3.13773 0.00004 0.00000 0.00009 0.00009 -3.13764 D30 0.94580 -0.00002 0.00000 -0.00004 -0.00004 0.94576 D31 3.06802 0.00003 0.00000 0.00006 0.00006 3.06808 D32 -1.09898 0.00000 0.00000 -0.00001 -0.00001 -1.09899 D33 3.07066 -0.00001 0.00000 -0.00002 -0.00002 3.07064 D34 -1.09031 0.00004 0.00000 0.00009 0.00009 -1.09022 D35 1.02588 0.00001 0.00000 0.00002 0.00002 1.02590 D36 -1.11698 -0.00002 0.00000 -0.00005 -0.00005 -1.11703 D37 1.00524 0.00003 0.00000 0.00006 0.00006 1.00530 D38 3.12143 0.00000 0.00000 -0.00001 -0.00001 3.12142 D39 -1.03878 -0.00003 0.00000 -0.00007 -0.00007 -1.03885 D40 1.09232 0.00001 0.00000 0.00001 0.00001 1.09234 D41 -3.12710 -0.00003 0.00000 -0.00006 -0.00006 -3.12716 D42 3.13132 -0.00006 0.00000 -0.00014 -0.00014 3.13118 D43 -1.02076 -0.00003 0.00000 -0.00006 -0.00006 -1.02082 D44 1.04300 -0.00006 0.00000 -0.00013 -0.00013 1.04287 D45 1.02583 0.00000 0.00000 0.00001 0.00001 1.02584 D46 -3.12625 0.00004 0.00000 0.00009 0.00009 -3.12616 D47 -1.06248 0.00001 0.00000 0.00001 0.00001 -1.06247 D48 -0.02629 -0.00001 0.00000 -0.00003 -0.00003 -0.02632 D49 -3.13757 0.00000 0.00000 0.00001 0.00001 -3.13757 D50 2.04658 -0.00003 0.00000 -0.00006 -0.00006 2.04652 D51 -1.06470 -0.00001 0.00000 -0.00002 -0.00002 -1.06472 D52 -2.12734 -0.00006 0.00000 -0.00014 -0.00014 -2.12748 D53 1.04457 -0.00005 0.00000 -0.00011 -0.00011 1.04446 D54 1.00564 0.00001 0.00000 0.00002 0.00002 1.00566 D55 3.10235 0.00002 0.00000 0.00004 0.00004 3.10239 D56 -1.08980 0.00002 0.00000 0.00005 0.00005 -1.08975 D57 -1.13323 -0.00001 0.00000 -0.00001 -0.00001 -1.13325 D58 0.96348 0.00000 0.00000 0.00000 0.00000 0.96348 D59 3.05452 0.00000 0.00000 0.00001 0.00001 3.05453 D60 3.08367 -0.00002 0.00000 -0.00004 -0.00004 3.08363 D61 -1.10280 -0.00001 0.00000 -0.00003 -0.00003 -1.10283 D62 0.98824 -0.00001 0.00000 -0.00002 -0.00002 0.98822 D63 2.38026 -0.00011 0.00000 -0.00026 -0.00026 2.38001 D64 -0.78377 0.00000 0.00000 0.00001 0.00001 -0.78377 D65 -1.75432 -0.00009 0.00000 -0.00021 -0.00021 -1.75453 D66 1.36482 0.00002 0.00000 0.00005 0.00005 1.36488 D67 0.31956 -0.00007 0.00000 -0.00015 -0.00015 0.31941 D68 -2.84448 0.00005 0.00000 0.00011 0.00011 -2.84437 D69 -0.01367 -0.00004 0.00000 -0.00008 -0.00008 -0.01375 D70 3.13983 -0.00006 0.00000 -0.00014 -0.00014 3.13969 D71 3.10566 -0.00001 0.00000 -0.00002 -0.00002 3.10565 D72 -0.02402 -0.00003 0.00000 -0.00007 -0.00007 -0.02409 D73 2.84910 -0.00008 0.00000 -0.00017 -0.00017 2.84892 D74 -0.29070 -0.00009 0.00000 -0.00019 -0.00019 -0.29090 D75 -0.30496 -0.00005 0.00000 -0.00012 -0.00012 -0.30507 D76 2.83843 -0.00006 0.00000 -0.00013 -0.00013 2.83829 D77 3.13016 0.00004 0.00000 0.00008 0.00008 3.13024 D78 -0.02877 0.00000 0.00000 -0.00001 -0.00001 -0.02878 D79 -0.01321 0.00005 0.00000 0.00010 0.00010 -0.01311 D80 3.11105 0.00000 0.00000 0.00001 0.00001 3.11106 D81 -3.13616 0.00003 0.00000 0.00007 0.00007 -3.13609 D82 0.00261 -0.00007 0.00000 -0.00016 -0.00016 0.00245 D83 0.00719 0.00002 0.00000 0.00005 0.00005 0.00724 D84 -3.13723 -0.00008 0.00000 -0.00018 -0.00018 -3.13741 D85 0.00997 -0.00008 0.00000 -0.00019 -0.00019 0.00979 D86 3.14004 -0.00001 0.00000 -0.00003 -0.00003 3.14001 D87 -3.11452 -0.00004 0.00000 -0.00009 -0.00009 -3.11462 D88 0.01554 0.00003 0.00000 0.00006 0.00006 0.01560 D89 3.13626 0.00008 0.00000 0.00018 0.00018 3.13644 D90 -0.00064 0.00005 0.00000 0.00011 0.00011 -0.00052 D91 0.00616 0.00001 0.00000 0.00003 0.00003 0.00619 D92 -3.13073 -0.00002 0.00000 -0.00004 -0.00004 -3.13077 D93 3.14100 -0.00001 0.00000 -0.00003 -0.00003 3.14097 D94 0.00050 0.00003 0.00000 0.00006 0.00006 0.00057 D95 -0.00530 0.00002 0.00000 0.00004 0.00004 -0.00526 D96 3.13739 0.00006 0.00000 0.00014 0.00014 3.13752 D97 0.00196 -0.00005 0.00000 -0.00012 -0.00012 0.00184 D98 -3.13680 0.00005 0.00000 0.00011 0.00011 -3.13669 D99 -3.14073 -0.00010 0.00000 -0.00022 -0.00022 -3.14095 D100 0.00369 0.00001 0.00000 0.00002 0.00002 0.00371 D101 -3.11232 0.00005 0.00000 0.00010 0.00010 -3.11222 D102 0.02543 -0.00001 0.00000 -0.00002 -0.00002 0.02541 D103 0.00059 0.00003 0.00000 0.00007 0.00007 0.00065 D104 3.13833 -0.00002 0.00000 -0.00005 -0.00005 3.13828 D105 -0.02067 -0.00004 0.00000 -0.00008 -0.00008 -0.02076 D106 3.11087 -0.00004 0.00000 -0.00008 -0.00008 3.11079 D107 -3.13285 -0.00002 0.00000 -0.00005 -0.00005 -3.13290 D108 -0.00131 -0.00002 0.00000 -0.00005 -0.00005 -0.00136 D109 3.14137 -0.00006 0.00000 -0.00013 -0.00013 3.14124 D110 0.00051 -0.00002 0.00000 -0.00004 -0.00004 0.00047 D111 0.00365 0.00000 0.00000 -0.00001 -0.00001 0.00364 D112 -3.13720 0.00003 0.00000 0.00008 0.00008 -3.13713 D113 3.14141 0.00003 0.00000 0.00008 0.00008 3.14149 D114 -0.00050 0.00003 0.00000 0.00006 0.00006 -0.00044 D115 -0.00092 -0.00001 0.00000 -0.00001 -0.00001 -0.00093 D116 3.14035 -0.00001 0.00000 -0.00003 -0.00003 3.14032 D117 0.00021 0.00002 0.00000 0.00003 0.00003 0.00025 D118 3.14095 0.00001 0.00000 0.00002 0.00002 3.14097 D119 -3.14105 0.00002 0.00000 0.00005 0.00005 -3.14100 D120 -0.00032 0.00002 0.00000 0.00004 0.00004 -0.00028 D121 3.13264 0.00000 0.00000 0.00000 0.00000 3.13263 D122 0.00092 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00812 0.00000 0.00000 0.00001 0.00001 -0.00810 D124 -3.13983 0.00000 0.00000 0.00001 0.00001 -3.13982 Item Value Threshold Converged? Maximum Force 0.022335 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032532 0.000006 NO RMS Displacement 0.003139 0.000004 NO Predicted change in Energy=-6.634497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994505 7.919456 6.672941 2 9 0 -2.007632 10.820541 2.841312 3 9 0 2.393168 9.460737 -0.014652 4 8 0 1.073928 8.395683 4.463949 5 7 0 1.124865 11.166115 5.086587 6 7 0 2.153417 10.899301 5.922897 7 7 0 2.719626 12.533367 4.465526 8 7 0 -0.508769 7.365874 6.489135 9 7 0 3.775190 4.293327 11.975412 10 6 0 3.080659 11.744007 5.511804 11 6 0 1.483024 12.135393 4.226200 12 6 0 -0.100370 10.398373 5.143891 13 6 0 -0.063504 9.171967 4.190951 14 6 0 -1.363979 8.322503 4.372660 15 6 0 -1.373372 7.105967 3.435629 16 6 0 -1.496826 7.863166 5.801225 17 6 0 -2.210951 7.228854 8.037242 18 6 0 -0.890395 7.008562 7.765913 19 6 0 2.996692 4.749440 11.274102 20 6 0 0.110167 6.431945 8.683171 21 6 0 -0.120556 6.377329 10.063174 22 6 0 0.819309 5.821704 10.916071 23 6 0 2.017215 5.320225 10.393905 24 6 0 2.264244 5.378994 9.018063 25 6 0 1.313685 5.930862 8.173551 26 6 0 0.058967 9.655161 2.748491 27 6 0 1.180202 9.324524 1.989661 28 6 0 1.300356 9.795995 0.692519 29 6 0 0.338999 10.598245 0.100503 30 6 0 -0.784918 10.935059 0.846540 31 6 0 -0.903496 10.462350 2.142143 32 1 0 4.049747 11.796962 5.987288 33 1 0 0.820189 12.515461 3.462214 34 1 0 0.913948 7.956596 5.318229 35 1 0 -2.219120 8.959739 4.136572 36 1 0 -2.761010 7.010209 8.940272 37 1 0 -1.033655 6.785378 10.482365 38 1 0 0.634696 5.784086 11.983453 39 1 0 3.194434 4.993303 8.616816 40 1 0 1.499883 5.973777 7.107018 41 1 0 1.953814 8.703181 2.420212 42 1 0 0.467726 10.949241 -0.916095 43 1 0 -1.568664 11.559930 0.435369 44 1 0 -0.938866 11.050715 4.898002 45 1 0 -0.208439 10.062993 6.175732 46 1 0 -0.492946 6.485736 3.616048 47 1 0 -2.268946 6.503568 3.604303 48 1 0 -1.366591 7.427105 2.391649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906281 0.000000 3 F 8.725049 5.419654 0.000000 4 O 4.653878 4.243690 4.788800 0.000000 5 N 5.479646 3.869524 5.526260 2.839993 0.000000 6 N 5.995260 5.178484 6.114036 3.092237 1.352229 7 N 7.668908 5.283826 5.442392 4.452949 2.190515 8 N 2.553257 5.242893 7.423539 2.768901 4.367806 9 N 9.332404 12.628434 13.129118 8.974866 10.085403 10 C 7.272073 5.820226 6.018944 4.041811 2.083242 11 C 6.618832 3.978873 5.095780 3.769524 1.344635 12 C 4.105976 3.019561 5.805813 2.419104 1.447036 13 C 4.039780 2.884261 4.879111 1.403886 2.488174 14 C 2.848219 2.999919 5.887295 2.440713 3.845798 15 C 3.710799 3.814913 5.624607 2.951286 5.044963 16 C 1.733811 4.215220 7.176957 2.946295 4.277084 17 C 1.718198 6.319750 9.540032 4.992027 5.944414 18 C 2.539999 6.327014 8.793869 4.084805 5.340909 19 C 8.192321 11.533148 12.247307 7.960547 9.108392 20 C 3.986565 7.607376 9.488825 4.752571 6.031367 21 C 4.704404 8.686684 10.834610 6.070573 7.017832 22 C 6.078642 9.908668 11.627566 6.951264 7.914479 23 C 6.761577 10.173227 11.208178 6.746304 7.945964 24 C 6.293487 9.274244 9.912980 5.590815 7.088403 25 C 4.976629 7.960709 8.981757 4.460266 6.080532 26 C 5.266656 2.374354 3.622328 2.357801 2.980908 27 C 6.429270 3.622936 2.346723 2.645023 3.603536 28 C 7.598202 4.075511 1.344146 4.029371 4.606067 29 C 7.841243 3.614986 2.350915 4.942779 5.079477 30 C 6.922651 2.342490 3.607702 4.794725 4.656035 31 C 5.600604 1.355085 4.064848 3.684034 3.644075 32 H 8.070109 6.895100 6.650224 4.769146 3.124767 33 H 6.781144 3.354824 4.888169 4.247402 2.133577 34 H 4.136741 4.782565 5.734994 0.973748 3.224772 35 H 2.848961 2.277062 6.225501 3.357007 4.117385 36 H 2.453984 7.230735 10.618913 6.055060 6.871861 37 H 4.432017 8.695796 11.361691 6.576953 7.277670 38 H 6.777348 10.766918 12.671405 7.972220 8.762035 39 H 7.116458 9.714661 9.752037 5.772265 7.406027 40 H 4.916667 7.347791 7.979664 3.610108 5.584188 41 H 6.571589 4.511496 2.587564 2.246245 3.723271 42 H 8.874690 4.501341 2.595298 5.986069 6.042438 43 H 7.361615 2.554985 4.506134 5.764131 5.389250 44 H 4.144978 2.329209 6.145296 3.359901 2.075540 45 H 3.550230 3.863850 6.741805 2.711935 2.044704 46 H 4.202136 4.656719 5.510197 2.611883 5.165825 47 H 3.456547 4.391662 6.601287 3.936228 5.954364 48 H 4.606732 3.482606 4.905276 3.344952 5.239297 6 7 8 9 10 6 N 0.000000 7 N 2.261569 0.000000 8 N 4.460153 6.420320 0.000000 9 N 9.105052 11.198699 7.608684 0.000000 10 C 1.319963 1.359461 5.745190 9.888034 0.000000 11 C 2.203662 1.320925 5.642377 11.260653 2.087677 12 C 2.436665 3.601494 3.342531 9.947926 3.473476 13 C 3.301221 4.372667 2.956667 9.956632 4.271511 14 C 4.627655 5.866500 2.475073 10.022332 5.723560 15 C 5.745792 6.875318 3.184179 10.360817 6.757241 16 C 4.749441 6.432211 1.302604 8.868962 6.008166 17 C 6.081968 8.074998 2.304958 7.743409 7.400376 18 C 5.272509 7.378908 1.379664 6.845441 6.578352 19 C 8.195566 10.345192 6.483047 1.142774 9.062842 20 C 5.634825 7.862897 2.463554 5.370748 6.862899 21 C 6.539195 8.791877 3.728496 4.814203 7.730716 22 C 7.245248 9.500903 4.872988 3.492187 8.330275 23 C 7.150843 9.363145 5.080601 2.578014 8.138230 24 C 6.329780 8.492232 4.246500 3.493930 7.312576 25 C 5.518693 7.701895 2.866680 4.816085 6.633230 26 C 4.001432 4.279181 4.422168 11.300249 4.596716 27 C 4.347116 4.335482 5.189817 11.478769 4.676657 28 C 5.413118 4.872691 6.540579 12.794836 5.494519 29 C 6.105982 5.335307 7.209823 13.877062 6.173463 30 C 5.865535 5.285213 6.682382 13.738959 6.112428 31 C 4.881572 4.776425 5.351665 12.515596 5.373151 32 H 2.099050 2.151110 6.377025 9.604038 1.080750 33 H 3.231784 2.148212 6.119364 12.198773 3.147330 34 H 3.249834 4.993436 1.934967 8.119380 4.367675 35 H 5.106068 6.104935 3.316664 10.915794 6.142562 36 H 6.955658 8.975856 3.347710 7.701651 8.263675 37 H 6.918853 9.128463 4.069197 5.618229 8.137693 38 H 8.074792 10.315956 5.830703 3.476367 9.131573 39 H 6.574323 8.620395 4.885676 3.479571 7.431422 40 H 5.107841 7.175896 2.520793 5.630470 6.191859 41 H 4.139032 4.409093 4.940530 10.680172 4.480440 42 H 7.043853 6.045027 8.284413 14.880574 6.984050 43 H 6.663579 5.964828 7.440535 14.646941 6.886239 44 H 3.261219 3.971128 4.036675 10.861600 4.124802 45 H 2.518273 4.195369 2.731825 9.099155 3.752969 46 H 5.639535 6.900441 3.004917 9.638600 6.634302 47 H 6.652491 7.873120 3.487700 10.558987 7.727808 48 H 6.075880 6.860907 4.186765 11.318436 6.938951 11 12 13 14 15 11 C 0.000000 12 C 2.523199 0.000000 13 C 3.342886 1.553553 0.000000 14 C 4.760778 2.549654 1.563919 0.000000 15 C 5.837733 3.921560 2.560199 1.535603 0.000000 16 C 5.441703 2.968072 2.521974 1.506464 2.486893 17 C 7.227974 4.782455 4.814682 3.916961 4.678833 18 C 6.666864 4.357747 4.259627 3.669453 4.358224 19 C 10.320679 8.892791 8.893513 8.911348 9.278596 20 C 7.367404 5.320091 5.264781 4.932323 5.494715 21 C 8.354461 6.353624 6.503557 6.140989 6.784159 22 C 9.222665 7.423595 7.565108 7.337367 7.900266 23 C 9.207196 7.604893 7.592229 7.530042 7.943713 24 C 8.319926 6.767183 6.565520 6.588475 6.883186 25 C 7.355709 5.580057 5.316250 5.228441 5.572168 26 C 3.219179 2.513104 1.526160 2.537454 3.003688 27 C 3.604829 3.569620 2.532935 3.627064 3.678799 28 C 4.241822 4.705274 3.806383 4.776327 4.680782 29 C 4.548955 5.066434 4.350637 5.131322 5.123600 30 C 4.243403 4.384503 3.848899 4.426544 4.659572 31 C 3.582994 3.107989 2.562868 3.125092 3.627561 32 H 3.131139 4.459915 5.199640 6.632293 7.610954 33 H 1.080499 2.856139 3.534250 4.814602 5.837383 34 H 4.356457 2.649813 1.924394 2.493379 3.082140 35 H 4.878389 2.751992 2.166720 1.092279 2.154781 36 H 8.154864 5.742052 5.874163 4.953472 5.677659 37 H 8.607899 6.513375 6.798447 6.308752 7.062201 38 H 10.061497 8.283210 8.525744 8.268157 8.879471 39 H 8.556627 7.220230 6.903888 7.062263 7.223081 40 H 6.801831 5.098208 4.601744 4.603795 4.797556 41 H 3.906829 3.809432 2.724857 3.868426 3.827836 42 H 5.374104 6.111434 5.433492 6.182705 6.090805 43 H 4.900445 5.067078 4.698113 5.101479 5.373777 44 H 2.737407 1.090453 2.189949 2.810667 4.229465 45 H 3.310070 1.090346 2.180434 2.759646 4.196337 46 H 6.016259 4.218667 2.780427 2.169073 1.091965 47 H 6.795696 4.716201 3.511193 2.172064 1.092423 48 H 5.801195 4.243417 2.824901 2.173972 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431481 0.000000 18 C 2.226680 1.366022 0.000000 19 C 7.735592 6.613947 5.702672 0.000000 20 C 3.596725 2.537690 1.474779 4.227976 0.000000 21 C 4.718690 3.033025 2.503700 3.719356 1.400223 22 C 5.974420 4.410238 3.775608 2.453351 2.420975 23 C 6.317258 5.203279 4.267438 1.435241 2.792735 24 C 5.537581 4.940785 3.764985 2.454085 2.420931 25 C 4.154600 3.758513 2.487082 3.720442 1.399734 26 C 3.866641 6.245828 5.751547 10.265592 6.753677 27 C 4.881605 7.243272 6.558670 10.508658 7.369876 28 C 6.136687 8.536067 7.912147 11.845471 8.751222 29 C 6.584006 8.991488 8.553113 12.888800 9.543196 30 C 5.873010 8.214361 7.956521 12.700257 9.082511 31 C 4.527326 6.849608 6.599668 11.456068 7.749627 32 H 6.802488 8.016624 7.106144 8.872818 7.181328 33 H 5.699419 7.620164 7.195405 11.228261 8.048085 34 H 2.460456 4.205666 3.185212 7.077860 3.780669 35 H 2.120200 4.267465 4.329517 9.791611 5.699726 36 H 3.489888 1.079739 2.208693 6.611277 2.940093 37 H 4.825891 2.749786 2.729367 4.584276 2.161098 38 H 6.861917 5.075199 4.648966 2.674452 3.403926 39 H 6.178315 5.878076 4.633695 2.675770 3.403938 40 H 3.775599 4.026266 2.686699 4.593912 2.150694 41 H 4.903446 7.146322 6.287907 9.752489 6.912467 42 H 7.648903 10.058769 9.630717 13.908060 10.615070 43 H 6.516412 8.772640 8.655164 13.590563 9.856010 44 H 3.359703 5.106824 4.956437 9.790268 6.063086 45 H 2.576711 3.937971 3.510454 8.031195 4.424168 46 H 2.771297 4.801117 4.201511 8.592910 5.103173 47 H 2.696505 4.492254 4.412983 9.467298 5.608940 48 H 3.439814 5.711827 5.411530 10.252127 6.538685 21 22 23 24 25 21 C 0.000000 22 C 1.385460 0.000000 23 C 2.407679 1.399685 0.000000 24 C 2.788584 2.426162 1.399078 0.000000 25 C 2.413930 2.788860 2.407864 1.386117 0.000000 26 C 8.017542 9.054439 9.004374 7.902934 6.698954 27 C 8.692499 9.595874 9.346996 8.132699 7.055158 28 C 10.075487 10.979408 10.708095 9.473840 8.420526 29 C 10.829687 11.833112 11.688799 10.510471 9.375957 30 C 10.303428 11.406814 11.424995 10.341230 9.117632 31 C 8.946682 10.074000 10.152024 9.118846 7.863088 32 H 7.960948 8.392398 8.093058 7.318738 6.832050 33 H 9.062799 10.018302 10.062437 9.158706 8.111546 34 H 5.106739 5.991874 5.824958 4.707026 3.523670 35 H 6.796868 8.064795 8.387301 7.533341 6.160520 36 H 2.938272 4.258522 5.272622 5.283947 4.284390 37 H 1.084424 2.133130 3.385603 3.872755 3.401592 38 H 2.147048 1.083883 2.157125 3.407795 3.872715 39 H 3.872549 3.407937 2.156564 1.083979 2.147723 40 H 3.395222 3.872362 3.390928 2.142453 1.083514 41 H 8.253936 9.042656 8.661882 7.394472 6.418444 42 H 11.907678 12.900210 12.728034 11.530075 10.417362 43 H 11.029551 12.185022 12.286777 11.249790 9.993688 44 H 7.013499 8.164000 8.472419 7.707349 6.481983 45 H 5.357615 6.443261 6.726096 6.011060 4.835561 46 H 6.458782 7.446697 7.321112 6.165123 4.933826 47 H 6.807975 7.966442 8.116044 7.150054 5.834489 48 H 7.842635 8.945459 8.940089 7.828606 6.546221 26 27 28 29 30 26 C 0.000000 27 C 1.393670 0.000000 28 C 2.405806 1.385387 0.000000 29 C 2.824831 2.428766 1.385025 0.000000 30 C 2.442888 2.786081 2.381083 1.390397 0.000000 31 C 1.394829 2.379012 2.720735 2.393857 1.384233 32 H 5.568073 5.507110 6.292662 7.061219 7.109442 33 H 3.044696 3.532718 3.911171 3.899789 3.451925 34 H 3.196821 3.608530 4.992984 5.876524 5.635015 35 H 2.756820 4.037039 4.994750 5.051586 4.096723 36 H 7.299739 8.318667 9.606286 10.031230 9.209663 37 H 8.321194 9.136435 10.504880 11.144738 10.494325 38 H 10.030015 10.616410 12.000988 12.824510 12.352274 39 H 8.124118 8.169198 9.457688 10.587562 10.560156 40 H 5.884350 6.125116 7.469602 8.474940 8.308323 41 H 2.145805 1.081627 2.146199 3.402932 3.867606 42 H 3.907803 3.404518 2.147298 1.083163 2.162453 43 H 3.409965 3.868996 3.377701 2.162441 1.083412 44 H 2.750207 3.991070 4.926918 4.985345 4.056036 45 H 3.461764 4.471785 5.693275 6.123283 5.430757 46 H 3.332044 3.674681 4.766631 5.473931 5.248991 47 H 4.010502 4.739355 5.662020 5.987016 5.426390 48 H 2.669042 3.201242 3.951112 4.267846 3.877041 31 32 33 34 35 31 C 0.000000 32 H 6.411002 0.000000 33 H 2.988133 4.162005 0.000000 34 H 4.435023 5.002927 4.923091 0.000000 35 H 2.822491 7.125565 4.726025 3.495529 0.000000 36 H 7.847433 8.832866 8.552304 5.245966 5.212470 37 H 9.115721 8.435796 9.249492 5.642092 6.811920 38 H 11.004707 9.152663 10.860816 7.015910 8.933229 39 H 9.414080 7.344096 9.422835 4.986221 8.069186 40 H 7.111505 6.454850 7.519322 2.733982 5.618763 41 H 3.366930 5.166086 4.111490 3.168156 4.519412 42 H 3.386759 7.823439 4.663353 6.929779 6.058606 43 H 2.135464 7.902312 3.972587 6.556653 4.569791 44 H 2.818188 5.160396 2.702081 3.630852 2.567296 45 H 4.112473 4.601555 3.799455 2.536133 3.068906 46 H 4.260799 7.380242 6.172971 2.653338 3.061260 47 H 4.435574 8.580472 6.760606 3.896106 2.513676 48 H 3.080491 7.833325 5.640876 3.747811 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.326447 0.000000 38 H 4.721774 2.457488 0.000000 39 H 6.296019 4.956666 4.302539 0.000000 40 H 4.752918 4.297729 4.956223 2.472311 0.000000 41 H 8.222342 8.809157 10.085473 7.328044 5.442596 42 H 11.094534 12.227706 13.896224 11.566526 9.496891 43 H 9.718797 11.136638 13.098603 11.521448 9.226699 44 H 5.998820 7.027602 8.967558 8.222286 6.050004 45 H 4.845388 5.474561 7.262888 6.575727 4.528504 46 H 5.810900 6.894089 8.472152 6.389977 4.052202 47 H 5.382507 6.993790 8.897131 7.566684 5.172404 48 H 6.708403 8.122952 9.935158 8.091912 5.706447 41 42 43 44 45 41 H 0.000000 42 H 4.287679 0.000000 43 H 4.950602 2.519183 0.000000 44 H 4.474143 5.982686 4.535531 0.000000 45 H 4.541845 7.178903 6.086280 1.772488 0.000000 46 H 3.511940 6.433203 6.084516 4.762488 4.407914 47 H 4.906329 6.905605 6.008271 4.911142 4.850510 48 H 3.557284 5.168301 4.576910 4.426659 4.754841 46 47 48 46 H 0.000000 47 H 1.776128 0.000000 48 H 1.774425 1.771354 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321633 0.0729995 0.0655134 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8112148675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.7687619214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000012 0.000274 -0.000405 Rot= 1.000000 -0.000003 0.000021 0.000004 Ang= 0.00 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1821. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 2257 854. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1821. Iteration 1 A^-1*A deviation from orthogonality is 6.00D-15 for 3618 723. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99389781 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000027485 0.000148816 0.000016205 2 9 -0.000013742 -0.000016372 -0.000012050 3 9 0.000024157 0.000040812 0.000015314 4 8 -0.000021518 -0.000027532 -0.000039515 5 7 0.000035438 -0.000063123 -0.000070744 6 7 -0.000015515 0.000026475 0.000028620 7 7 -0.000016899 0.000039547 0.000038232 8 7 0.000008580 0.000055712 0.000014837 9 7 0.029596010 -0.017263098 0.026621069 10 6 0.000010877 -0.000018059 -0.000017762 11 6 0.000004071 0.000001933 0.000003455 12 6 -0.000005570 0.000079664 -0.000035497 13 6 0.000039405 -0.000089521 0.000078028 14 6 0.000011497 0.000071042 0.000015960 15 6 -0.000006823 0.000028266 -0.000015338 16 6 -0.000101959 -0.000251852 -0.000100260 17 6 0.000012879 -0.000045866 -0.000011357 18 6 -0.000020717 0.000007644 0.000001561 19 6 -0.029052677 0.016854753 -0.026109995 20 6 0.000070616 0.000004779 0.000073225 21 6 -0.000123857 -0.000087738 -0.000152659 22 6 0.000439810 0.000001828 -0.000154055 23 6 -0.000652685 0.000412258 -0.000604532 24 6 -0.000063203 0.000040539 0.000430996 25 6 -0.000055798 0.000221586 -0.000019783 26 6 -0.000010067 0.000048531 0.000014696 27 6 -0.000040993 -0.000065722 -0.000034232 28 6 -0.000023438 -0.000039192 -0.000014783 29 6 0.000001199 0.000006060 0.000000355 30 6 0.000015236 0.000024381 0.000009498 31 6 0.000002308 -0.000003524 0.000000912 32 1 0.000004090 -0.000006935 -0.000004573 33 1 0.000006470 -0.000015105 -0.000011659 34 1 0.000014557 0.000040051 0.000036931 35 1 0.000011934 0.000025369 0.000026039 36 1 -0.000003852 -0.000025774 -0.000012876 37 1 -0.000020366 0.000001324 -0.000012450 38 1 -0.000003262 -0.000009132 0.000011691 39 1 -0.000029136 -0.000092871 -0.000015708 40 1 -0.000060348 -0.000093484 -0.000025154 41 1 0.000012911 0.000025643 0.000012987 42 1 0.000005596 0.000011560 0.000004720 43 1 -0.000005386 -0.000005849 -0.000000729 44 1 -0.000017402 -0.000012296 0.000028802 45 1 -0.000001508 0.000007006 0.000003417 46 1 0.000004469 0.000004624 -0.000007526 47 1 -0.000001991 0.000002338 -0.000002338 48 1 0.000009119 0.000000506 -0.000001979 ------------------------------------------------------------------- Cartesian Forces: Max 0.029596010 RMS 0.005064982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043389105 RMS 0.002691740 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312470 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27643 -0.00002 0.00000 -0.00002 -0.00002 3.27640 R2 3.24692 0.00004 0.00000 0.00004 0.00004 3.24697 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R5 2.65296 -0.00001 0.00000 -0.00001 -0.00001 2.65294 R6 1.84012 0.00001 0.00000 0.00001 0.00001 1.84013 R7 2.55534 0.00000 0.00000 0.00000 0.00000 2.55534 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46156 0.00002 0.00000 0.00002 0.00002 2.46158 R14 2.60719 0.00001 0.00000 0.00001 0.00001 2.60720 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93579 0.00001 0.00000 0.00001 0.00001 2.93580 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 R21 2.95538 -0.00001 0.00000 -0.00002 -0.00002 2.95536 R22 2.88402 0.00001 0.00000 0.00001 0.00001 2.88404 R23 2.90187 -0.00001 0.00000 -0.00001 -0.00001 2.90186 R24 2.84681 0.00000 0.00000 0.00000 0.00000 2.84680 R25 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R26 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58141 0.00000 0.00000 0.00000 0.00000 2.58140 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78693 0.00006 0.00000 0.00007 0.00007 2.78700 R32 2.71221 0.00085 0.00000 0.00098 0.00098 2.71319 R33 2.64604 -0.00012 0.00000 -0.00013 -0.00013 2.64590 R34 2.64511 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61814 0.00015 0.00000 0.00017 0.00017 2.61831 R36 2.04926 0.00001 0.00000 0.00002 0.00002 2.04928 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04826 R39 2.64387 -0.00030 0.00000 -0.00035 -0.00035 2.64353 R40 2.61938 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04755 0.00001 0.00000 0.00001 0.00001 2.04756 R43 2.63365 0.00000 0.00000 0.00000 0.00000 2.63366 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61582 0.00000 0.00000 0.00000 0.00000 2.61582 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56304 -0.00001 0.00000 -0.00001 -0.00001 1.56303 A2 1.86171 -0.00001 0.00000 -0.00001 -0.00001 1.86170 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11165 -0.00001 0.00000 -0.00001 -0.00001 2.11164 A5 2.25664 0.00001 0.00000 0.00001 0.00001 2.25665 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78556 0.00000 0.00000 0.00000 0.00000 1.78556 A8 1.95819 0.00002 0.00000 0.00002 0.00002 1.95822 A9 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15111 0.00000 0.00000 0.00000 0.00000 2.15111 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20983 0.00000 0.00000 0.00000 0.00000 2.20983 A15 1.95460 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90155 0.00001 0.00000 0.00001 0.00001 1.90156 A17 1.85938 0.00000 0.00000 0.00000 0.00000 1.85937 A18 1.93070 -0.00001 0.00000 -0.00001 -0.00001 1.93070 A19 1.91773 0.00001 0.00000 0.00001 0.00001 1.91774 A20 1.89778 -0.00001 0.00000 -0.00001 -0.00001 1.89777 A21 1.91395 0.00001 0.00000 0.00001 0.00001 1.91396 A22 1.92921 0.00002 0.00000 0.00003 0.00003 1.92923 A23 1.86905 0.00001 0.00000 0.00001 0.00001 1.86905 A24 1.91536 -0.00001 0.00000 -0.00001 -0.00001 1.91535 A25 1.90892 -0.00005 0.00000 -0.00005 -0.00005 1.90887 A26 1.92678 0.00001 0.00000 0.00001 0.00001 1.92680 A27 1.94388 0.00001 0.00000 0.00001 0.00001 1.94389 A28 1.92744 -0.00002 0.00000 -0.00003 -0.00003 1.92741 A29 1.88496 -0.00002 0.00000 -0.00002 -0.00002 1.88494 A30 1.91405 0.00004 0.00000 0.00004 0.00004 1.91409 A31 1.90234 0.00001 0.00000 0.00001 0.00001 1.90234 A32 1.89000 0.00000 0.00000 0.00000 0.00000 1.89000 A33 1.92221 0.00000 0.00000 0.00000 0.00000 1.92221 A34 1.92586 0.00000 0.00000 0.00000 0.00000 1.92587 A35 1.92865 0.00000 0.00000 0.00000 0.00000 1.92865 A36 1.89892 0.00000 0.00000 0.00000 0.00000 1.89892 A37 1.89643 -0.00001 0.00000 -0.00001 -0.00001 1.89642 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89103 A39 1.98460 0.00000 0.00000 0.00000 0.00000 1.98460 A40 2.14486 0.00002 0.00000 0.00002 0.00002 2.14489 A41 2.15353 -0.00002 0.00000 -0.00002 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0.00000 0.00000 0.00091 D123 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D124 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 Item Value Threshold Converged? Maximum Force 0.043389 0.000002 NO RMS Force 0.002692 0.000001 NO Maximum Displacement 0.033145 0.000006 NO RMS Displacement 0.003125 0.000004 NO Predicted change in Energy=-2.171438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995080 7.919968 6.672326 2 9 0 -2.007752 10.820822 2.840701 3 9 0 2.393436 9.461062 -0.014691 4 8 0 1.073509 8.395729 4.463630 5 7 0 1.124570 11.166163 5.086308 6 7 0 2.152999 10.899293 5.922752 7 7 0 2.719484 12.533339 4.465466 8 7 0 -0.509418 7.366040 6.488625 9 7 0 3.792729 4.282854 11.991821 10 6 0 3.080345 11.743943 5.511777 11 6 0 1.482897 12.135422 4.225970 12 6 0 -0.100723 10.398502 5.143481 13 6 0 -0.063840 9.172088 4.190541 14 6 0 -1.364403 8.322742 4.372098 15 6 0 -1.373842 7.106255 3.435009 16 6 0 -1.497403 7.863408 5.800647 17 6 0 -2.211631 7.229323 8.036694 18 6 0 -0.891092 7.008861 7.765433 19 6 0 2.996180 4.749455 11.274257 20 6 0 0.109432 6.432234 8.682786 21 6 0 -0.121198 6.377831 10.062741 22 6 0 0.818748 5.822204 10.915696 23 6 0 2.016417 5.320486 10.393696 24 6 0 2.263321 5.378993 9.018007 25 6 0 1.312830 5.930910 8.173310 26 6 0 0.058816 9.655355 2.748115 27 6 0 1.180136 9.324707 1.989411 28 6 0 1.300510 9.796278 0.692327 29 6 0 0.339283 10.598625 0.100233 30 6 0 -0.784731 10.935428 0.846128 31 6 0 -0.903523 10.462630 2.141680 32 1 0 4.049375 11.796841 5.987385 33 1 0 0.820180 12.515524 3.461897 34 1 0 0.913416 7.956660 5.317907 35 1 0 -2.219447 8.960089 4.135962 36 1 0 -2.761741 7.010806 8.939723 37 1 0 -1.034228 6.786062 10.481927 38 1 0 0.634171 5.784783 11.983100 39 1 0 3.193419 4.993017 8.616799 40 1 0 1.499017 5.973545 7.106758 41 1 0 1.953666 8.703318 2.420042 42 1 0 0.468187 10.949710 -0.916313 43 1 0 -1.568389 11.560364 0.434890 44 1 0 -0.939157 11.050891 4.897507 45 1 0 -0.208925 10.063139 6.175314 46 1 0 -0.493492 6.485927 3.615469 47 1 0 -2.269490 6.503938 3.603573 48 1 0 -1.366934 7.427444 2.391044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906233 0.000000 3 F 8.725094 5.419656 0.000000 4 O 4.653826 4.243718 4.788790 0.000000 5 N 5.479485 3.869555 5.526082 2.840007 0.000000 6 N 5.995078 5.178518 6.113882 3.092275 1.352229 7 N 7.668746 5.283876 5.442151 4.452982 2.190517 8 N 2.553252 5.242888 7.423530 2.768848 4.367763 9 N 9.359486 12.654391 13.150216 8.999086 10.108666 10 C 7.271894 5.820269 6.018741 4.041849 2.083244 11 C 6.618684 3.978916 5.095536 3.769533 1.344634 12 C 4.105825 3.019588 5.805718 2.419114 1.447037 13 C 4.039707 2.884300 4.879107 1.403878 2.488183 14 C 2.848225 2.999914 5.887363 2.440721 3.845794 15 C 3.710898 3.814846 5.624760 2.951327 5.044968 16 C 1.733799 4.215214 7.176997 2.946280 4.277057 17 C 1.718221 6.319714 9.540027 4.991937 5.944218 18 C 2.540033 6.327004 8.793848 4.084723 5.340765 19 C 8.192992 11.533677 12.247567 7.960943 9.108665 20 C 3.986639 7.607374 9.488761 4.752476 6.031190 21 C 4.704498 8.686606 10.834406 6.070361 7.017475 22 C 6.078823 9.908625 11.627308 6.951049 7.914114 23 C 6.761731 10.173268 11.208079 6.746249 7.945797 24 C 6.293612 9.274411 9.913115 5.590948 7.088466 25 C 4.976685 7.960794 8.981818 4.460307 6.080535 26 C 5.266619 2.374361 3.622333 2.357807 2.980859 27 C 6.429262 3.622939 2.346725 2.645020 3.603445 28 C 7.598225 4.075512 1.344147 4.029367 4.605932 29 C 7.841275 3.614984 2.350915 4.942780 5.079342 30 C 6.922660 2.342485 3.607702 4.794731 4.655942 31 C 5.600579 1.355085 4.064851 3.684044 3.644030 32 H 8.069922 6.895145 6.650031 4.769189 3.124768 33 H 6.781018 3.354862 4.887898 4.247394 2.133574 34 H 4.136682 4.782594 5.735006 0.973755 3.224769 35 H 2.848965 2.277026 6.225559 3.356996 4.117326 36 H 2.453999 7.230684 10.618904 6.054961 6.871624 37 H 4.432126 8.695710 11.361492 6.576737 7.277252 38 H 6.777521 10.766843 12.671110 7.971981 8.761591 39 H 7.116568 9.714876 9.752232 5.772459 7.406229 40 H 4.916726 7.347978 7.979837 3.610285 5.584417 41 H 6.571579 4.511499 2.587566 2.246229 3.723169 42 H 8.874739 4.501337 2.595300 5.986069 6.042280 43 H 7.361626 2.554973 4.506135 5.764138 5.389166 44 H 4.144814 2.329223 6.145195 3.359904 2.075549 45 H 3.550051 3.863872 6.741732 2.711965 2.044702 46 H 4.202236 4.656669 5.510340 2.611936 5.165859 47 H 3.456712 4.391579 6.601462 3.936269 5.954368 48 H 4.606822 3.482507 4.905461 3.344989 5.239281 6 7 8 9 10 6 N 0.000000 7 N 2.261569 0.000000 8 N 4.460108 6.420278 0.000000 9 N 9.126860 11.219107 7.635422 0.000000 10 C 1.319964 1.359460 5.745143 9.907892 0.000000 11 C 2.203661 1.320926 5.642334 11.283022 2.087677 12 C 2.436661 3.601500 3.342495 9.972957 3.473477 13 C 3.301238 4.372698 2.956610 9.981869 4.271534 14 C 4.627663 5.866514 2.475069 10.048726 5.723572 15 C 5.745834 6.875347 3.184225 10.386727 6.757284 16 C 4.749415 6.432193 1.302614 8.895871 6.008142 17 C 6.081729 8.074785 2.304938 7.770267 7.400136 18 C 5.272327 7.378747 1.379671 6.872528 6.578167 19 C 8.195735 10.345291 6.483672 1.169233 9.062898 20 C 5.634588 7.862674 2.463597 5.397798 6.862644 21 C 6.538739 8.791430 3.728482 4.840362 7.730221 22 C 7.244761 9.500400 4.873030 3.517415 8.329716 23 C 7.150600 9.362876 5.080720 2.604989 8.137928 24 C 6.329810 8.492254 4.246671 3.519116 7.312577 25 C 5.518671 7.701873 2.866767 4.842211 6.633191 26 C 4.001413 4.279164 4.422134 11.324839 4.596702 27 C 4.347062 4.335407 5.189787 11.501918 4.676597 28 C 5.413014 4.872532 6.540563 12.817471 5.494389 29 C 6.105873 5.335141 7.209816 13.900544 6.173328 30 C 5.865464 5.285116 6.682372 13.763588 6.112347 31 C 4.881547 4.776400 5.351646 12.540721 5.373129 32 H 2.099050 2.151110 6.376977 9.621804 1.080750 33 H 3.231782 2.148214 6.119322 12.221804 3.147330 34 H 3.249845 4.993448 1.934908 8.144226 4.367685 35 H 5.106018 6.104894 3.316657 10.942454 6.142516 36 H 6.955366 8.975587 3.347690 7.727749 8.263375 37 H 6.918321 9.127943 4.069185 5.643168 8.137118 38 H 8.074210 10.315346 5.830731 3.497478 9.130902 39 H 6.574531 8.620593 4.885833 3.500611 7.431618 40 H 5.108088 7.176132 2.520901 5.655386 6.192097 41 H 4.138963 4.409002 4.940492 10.702411 4.480361 42 H 7.043716 6.044813 8.284413 14.903673 6.983875 43 H 6.663510 5.964736 7.440529 14.671959 6.886160 44 H 3.261218 3.971142 4.036640 10.886982 4.124808 45 H 2.518259 4.195360 2.731814 9.124510 3.752956 46 H 5.639616 6.900500 3.004975 9.663772 6.634382 47 H 6.652529 7.873144 3.487778 10.585198 7.727848 48 H 6.075905 6.860918 4.186797 11.343963 6.938979 11 12 13 14 15 11 C 0.000000 12 C 2.523206 0.000000 13 C 3.342902 1.553559 0.000000 14 C 4.760777 2.549647 1.563911 0.000000 15 C 5.837730 3.921555 2.560195 1.535599 0.000000 16 C 5.441681 2.968043 2.521941 1.506462 2.486924 17 C 7.227791 4.782292 4.814586 3.916967 4.678947 18 C 6.666727 4.357635 4.259549 3.669473 4.358338 19 C 10.320895 8.893197 8.893955 8.911950 9.279300 20 C 7.367223 5.319974 5.264703 4.932367 5.494868 21 C 8.354093 6.353372 6.503376 6.140982 6.784288 22 C 9.222269 7.423368 7.564946 7.337405 7.900438 23 C 9.206999 7.604820 7.592196 7.530148 7.943938 24 C 8.319977 6.767284 6.565645 6.588666 6.883478 25 C 7.355705 5.580087 5.316288 5.228542 5.572355 26 C 3.219129 2.513066 1.526166 2.537465 3.003704 27 C 3.604715 3.569564 2.532931 3.627093 3.678870 28 C 4.241638 4.705199 3.806384 4.776377 4.680885 29 C 4.548769 5.066360 4.350647 5.131376 5.123688 30 C 4.243283 4.384449 3.848915 4.426580 4.659605 31 C 3.582945 3.107959 2.562888 3.125107 3.627554 32 H 3.131139 4.459914 5.199665 6.632308 7.611011 33 H 1.080499 2.856146 3.534258 4.814592 5.837349 34 H 4.356453 2.649810 1.924383 2.493397 3.082214 35 H 4.878339 2.751930 2.166694 1.092278 2.154781 36 H 8.154636 5.741859 5.874056 4.953476 5.677786 37 H 8.607471 6.513076 6.798258 6.308757 7.062359 38 H 10.061014 8.282926 8.525552 8.268185 8.879655 39 H 8.556823 7.220427 6.904067 7.062457 7.223338 40 H 6.802053 5.098418 4.601905 4.603940 4.797718 41 H 3.906704 3.809368 2.724838 3.868455 3.827934 42 H 5.373883 6.111349 5.433502 6.182769 6.090912 43 H 4.900338 5.067030 4.698131 5.101511 5.373792 44 H 2.737428 1.090453 2.189950 2.810639 4.229421 45 H 3.310069 1.090347 2.180447 2.759657 4.196364 46 H 6.016279 4.218688 2.780426 2.169069 1.091966 47 H 6.795689 4.716195 3.511189 2.172063 1.092422 48 H 5.801167 4.243393 2.824893 2.173968 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431480 0.000000 18 C 2.226713 1.366019 0.000000 19 C 7.736240 6.614593 5.703301 0.000000 20 C 3.596791 2.537738 1.474816 4.228567 0.000000 21 C 4.718721 3.033119 2.503709 3.719869 1.400152 22 C 5.974513 4.410423 3.775694 2.453684 2.420982 23 C 6.317396 5.203413 4.267550 1.435757 2.792810 24 C 5.537760 4.940839 3.765067 2.454397 2.420936 25 C 4.154696 3.758506 2.487089 3.720937 1.399664 26 C 3.866632 6.245769 5.751499 10.266015 6.753621 27 C 4.881611 7.243228 6.558625 10.509010 7.369808 28 C 6.136712 8.536049 7.912120 11.845799 8.751165 29 C 6.584037 8.991484 8.553101 12.889170 9.543158 30 C 5.873028 8.214347 7.956509 12.700686 9.082482 31 C 4.527326 6.849570 6.599642 11.456527 7.749596 32 H 6.802464 8.016364 7.105943 8.872761 7.181041 33 H 5.699397 7.620011 7.195292 11.228525 8.047935 34 H 2.460444 4.205561 3.185115 7.078289 3.780566 35 H 2.120195 4.267473 4.329536 9.792214 5.699766 36 H 3.489882 1.079736 2.208684 6.611914 2.940135 37 H 4.825929 2.749894 2.729371 4.584729 2.161032 38 H 6.861998 5.075372 4.649032 2.674593 3.403912 39 H 6.178485 5.878108 4.633755 2.675875 3.403921 40 H 3.775718 4.026247 2.686699 4.594338 2.150629 41 H 4.903450 7.146268 6.287849 9.752794 6.912379 42 H 7.648944 10.058779 9.630714 13.908411 10.615036 43 H 6.516430 8.772634 8.655159 13.591013 9.855992 44 H 3.359665 5.106670 4.956342 9.790706 6.062992 45 H 2.576697 3.937777 3.510335 8.031635 4.424053 46 H 2.771334 4.801237 4.201637 8.593613 5.103342 47 H 2.696555 4.492449 4.413163 9.468098 5.609172 48 H 3.439837 5.711929 5.411626 10.252797 6.538816 21 22 23 24 25 21 C 0.000000 22 C 1.385551 0.000000 23 C 2.407677 1.399505 0.000000 24 C 2.788383 2.425789 1.398894 0.000000 25 C 2.413737 2.788658 2.407855 1.386203 0.000000 26 C 8.017377 9.054277 9.004344 7.903080 6.699014 27 C 8.692307 9.595660 9.346933 8.132841 7.055216 28 C 10.075301 10.979191 10.708025 9.473983 8.420590 29 C 10.829530 11.832934 11.688752 10.510622 9.376030 30 C 10.303297 11.406682 11.424975 10.341383 9.117706 31 C 8.946554 10.073883 10.152017 9.118999 7.863159 32 H 7.960394 8.391751 8.092692 7.318704 6.831990 33 H 9.062484 10.017967 10.062276 9.158772 8.111551 34 H 5.106523 5.991670 5.824917 4.707160 3.523709 35 H 6.796868 8.064846 8.387400 7.533513 6.160607 36 H 2.938417 4.258773 5.272761 5.283956 4.284354 37 H 1.084432 2.133237 3.385577 3.872562 3.401423 38 H 2.147106 1.083891 2.156937 3.407428 3.872522 39 H 3.872357 3.407571 2.156370 1.083987 2.147776 40 H 3.395052 3.872167 3.390892 2.142551 1.083520 41 H 8.253715 9.042400 8.661793 7.394604 6.418490 42 H 11.907522 12.900025 12.727980 11.530226 10.417439 43 H 11.029439 12.184917 12.286770 11.249945 9.993764 44 H 7.013287 8.163823 8.472370 7.707453 6.482017 45 H 5.357358 6.443048 6.726043 6.011168 4.835602 46 H 6.458917 7.446866 7.321356 6.165447 4.934041 47 H 6.808224 7.966751 8.116362 7.150383 5.834713 48 H 7.842734 8.945596 8.940289 7.828892 6.546400 26 27 28 29 30 26 C 0.000000 27 C 1.393671 0.000000 28 C 2.405811 1.385387 0.000000 29 C 2.824836 2.428764 1.385025 0.000000 30 C 2.442890 2.786076 2.381081 1.390397 0.000000 31 C 1.394830 2.379010 2.720737 2.393861 1.384234 32 H 5.568069 5.507065 6.292547 7.061094 7.109369 33 H 3.044623 3.532576 3.910951 3.899557 3.451766 34 H 3.196833 3.608542 4.992998 5.876541 5.635030 35 H 2.756809 4.037052 4.994790 5.051635 4.096753 36 H 7.299670 8.318615 9.606262 10.031220 9.209641 37 H 8.321024 9.136243 10.504697 11.144583 10.494194 38 H 10.029821 10.616164 12.000735 12.824296 12.352108 39 H 8.124321 8.169401 9.457890 10.587768 10.560362 40 H 5.884529 6.125293 7.469781 8.475125 8.308506 41 H 2.145802 1.081627 2.146200 3.402931 3.867601 42 H 3.907809 3.404517 2.147298 1.083163 2.162453 43 H 3.409965 3.868990 3.377700 2.162441 1.083412 44 H 2.750156 3.991006 4.926834 4.985257 4.055964 45 H 3.461744 4.471751 5.693220 6.123225 5.430715 46 H 3.332059 3.674747 4.766720 5.474001 5.249012 47 H 4.010517 4.739428 5.662134 5.987116 5.426427 48 H 2.669054 3.201325 3.951236 4.267948 3.877070 31 32 33 34 35 31 C 0.000000 32 H 6.410987 0.000000 33 H 2.988060 4.162006 0.000000 34 H 4.435039 5.002941 4.923079 0.000000 35 H 2.822489 7.125521 4.725973 3.495525 0.000000 36 H 7.847384 8.832538 8.552114 5.245852 5.212475 37 H 9.115588 8.435154 9.249129 5.641872 6.811931 38 H 11.004558 9.151888 10.860404 7.015684 8.933268 39 H 9.414285 7.344283 9.423024 4.986410 8.069367 40 H 7.111686 6.455083 7.519530 2.734166 5.618901 41 H 3.366927 5.166025 4.111347 3.168161 4.519423 42 H 3.386762 7.823272 4.663089 6.929796 6.058667 43 H 2.135462 7.902239 3.972450 6.556668 4.569819 44 H 2.818138 5.160400 2.702109 3.630844 2.567206 45 H 4.112452 4.601538 3.799458 2.536149 3.068856 46 H 4.260791 7.380340 6.172954 2.653440 3.061259 47 H 4.435565 8.580526 6.760570 3.896182 2.513686 48 H 3.080468 7.833370 5.640811 3.747879 2.473968 36 37 38 39 40 36 H 0.000000 37 H 2.326629 0.000000 38 H 4.722022 2.457567 0.000000 39 H 6.296005 4.956482 4.302165 0.000000 40 H 4.752865 4.297590 4.956036 2.472379 0.000000 41 H 8.222281 8.808937 10.085187 7.328241 5.442764 42 H 11.094541 12.227554 13.896002 11.566733 9.497078 43 H 9.718783 11.136527 13.098464 11.521653 9.226882 44 H 5.998634 7.027343 8.967323 8.222479 6.050201 45 H 4.845158 5.474237 7.262611 6.575936 4.528735 46 H 5.811035 6.894253 8.472336 6.390258 4.052373 47 H 5.382724 6.994084 8.897466 7.566948 5.172550 48 H 6.708522 8.123081 9.935305 8.092174 5.706615 41 42 43 44 45 41 H 0.000000 42 H 4.287679 0.000000 43 H 4.950597 2.519184 0.000000 44 H 4.474077 5.982587 4.535465 0.000000 45 H 4.541805 7.178834 6.086238 1.772480 0.000000 46 H 3.512044 6.433290 6.084521 4.762471 4.407974 47 H 4.906431 6.905732 6.008289 4.911093 4.850536 48 H 3.557398 5.168426 4.576915 4.426592 4.754848 46 47 48 46 H 0.000000 47 H 1.776130 0.000000 48 H 1.774421 1.771355 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320182 0.0729492 0.0654629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.9413415232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.8988983404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000819 -0.000228 0.000345 Rot= 1.000000 0.000000 -0.000012 -0.000022 Ang= 0.00 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3625. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1106 585. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3625. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3653 3563. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99437776 A.U. after 11 cycles NFock= 11 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 0.000035512 0.000120470 0.000060683 2 9 -0.000013652 -0.000017289 -0.000009327 3 9 0.000020192 0.000039841 0.000016965 4 8 -0.000026949 -0.000036055 -0.000027848 5 7 0.000033645 -0.000065326 -0.000069412 6 7 -0.000013900 0.000023787 0.000028945 7 7 -0.000018863 0.000035184 0.000035368 8 7 0.000021190 0.000040193 0.000016801 9 7 -0.015194853 0.008951542 -0.013705962 10 6 0.000009590 -0.000016850 -0.000014772 11 6 0.000003740 0.000006592 0.000002986 12 6 -0.000003420 0.000079266 -0.000033425 13 6 0.000042778 -0.000070916 0.000072490 14 6 0.000010395 0.000076616 0.000012929 15 6 -0.000006970 0.000021499 -0.000012152 16 6 -0.000062149 -0.000261998 -0.000086521 17 6 -0.000015771 -0.000032016 -0.000006210 18 6 0.000016810 0.000007397 -0.000011349 19 6 0.014867088 -0.008843148 0.013430616 20 6 -0.000026916 0.000050468 -0.000009099 21 6 -0.000032779 -0.000152805 0.000051761 22 6 -0.000114573 0.000226001 0.000106054 23 6 0.000351321 -0.000182735 0.000310455 24 6 0.000072963 0.000057667 -0.000212633 25 6 0.000138029 0.000121363 0.000036673 26 6 -0.000011730 0.000041482 0.000010623 27 6 -0.000038859 -0.000064283 -0.000031606 28 6 -0.000018912 -0.000037741 -0.000015391 29 6 -0.000000007 0.000005900 0.000000889 30 6 0.000015948 0.000023960 0.000009340 31 6 0.000001754 -0.000004043 -0.000000035 32 1 0.000003858 -0.000006853 -0.000004517 33 1 0.000006821 -0.000014513 -0.000011600 34 1 0.000023998 0.000046998 0.000022435 35 1 0.000010060 0.000023468 0.000026683 36 1 -0.000009304 -0.000024335 -0.000008823 37 1 0.000004901 -0.000013341 0.000005341 38 1 -0.000002250 -0.000006489 -0.000008073 39 1 -0.000046844 -0.000083832 -0.000011124 40 1 -0.000038843 -0.000101215 -0.000007013 41 1 0.000013163 0.000024997 0.000011634 42 1 0.000005368 0.000011346 0.000004838 43 1 -0.000005234 -0.000005809 -0.000000655 44 1 -0.000016697 -0.000011658 0.000027994 45 1 -0.000000182 0.000008545 0.000004325 46 1 0.000003996 0.000004745 -0.000007535 47 1 -0.000001817 0.000001659 -0.000003319 48 1 0.000008354 0.000002263 0.000001574 ------------------------------------------------------------------- Cartesian Forces: Max 0.015194853 RMS 0.002607575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022335247 RMS 0.001385778 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313683 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27640 0.00001 0.00000 0.00002 0.00002 3.27642 R2 3.24697 -0.00002 0.00000 -0.00004 -0.00004 3.24693 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R5 2.65294 -0.00001 0.00000 -0.00002 -0.00002 2.65292 R6 1.84013 -0.00001 0.00000 -0.00001 -0.00001 1.84012 R7 2.55534 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73450 0.00000 0.00000 -0.00001 -0.00001 2.73450 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46158 -0.00001 0.00000 -0.00001 -0.00001 2.46157 R14 2.60720 -0.00001 0.00000 -0.00002 -0.00002 2.60718 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93580 0.00001 0.00000 0.00003 0.00003 2.93583 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 R21 2.95536 0.00000 0.00000 -0.00001 -0.00001 2.95536 R22 2.88404 0.00001 0.00000 0.00002 0.00002 2.88405 R23 2.90186 -0.00001 0.00000 -0.00001 -0.00001 2.90185 R24 2.84680 0.00000 0.00000 0.00000 0.00000 2.84680 R25 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58140 0.00000 0.00000 0.00000 0.00000 2.58141 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78700 -0.00003 0.00000 -0.00007 -0.00007 2.78693 R32 2.71319 -0.00044 0.00000 -0.00098 -0.00098 2.71221 R33 2.64590 0.00006 0.00000 0.00013 0.00013 2.64603 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64511 R35 2.61831 -0.00008 0.00000 -0.00017 -0.00017 2.61814 R36 2.04928 -0.00001 0.00000 -0.00001 -0.00001 2.04927 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04826 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64353 0.00016 0.00000 0.00035 0.00035 2.64388 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61938 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04756 0.00000 0.00000 -0.00001 -0.00001 2.04755 R43 2.63366 0.00000 0.00000 0.00000 0.00000 2.63366 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61582 0.00000 0.00000 0.00000 0.00000 2.61582 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56303 0.00000 0.00000 0.00001 0.00001 1.56304 A2 1.86170 0.00000 0.00000 0.00000 0.00000 1.86170 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11164 -0.00001 0.00000 -0.00002 -0.00002 2.11162 A5 2.25665 0.00001 0.00000 0.00002 0.00002 2.25667 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78556 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95822 -0.00001 0.00000 -0.00003 -0.00003 1.95819 A9 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15111 0.00000 0.00000 0.00000 0.00000 2.15111 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14431 A14 2.20983 0.00000 0.00000 0.00000 0.00000 2.20984 A15 1.95461 0.00000 0.00000 0.00001 0.00001 1.95461 A16 1.90156 0.00001 0.00000 0.00002 0.00002 1.90158 A17 1.85937 -0.00001 0.00000 -0.00001 -0.00001 1.85936 A18 1.93070 -0.00001 0.00000 -0.00001 -0.00001 1.93069 A19 1.91774 0.00001 0.00000 0.00002 0.00002 1.91776 A20 1.89777 -0.00001 0.00000 -0.00003 -0.00003 1.89774 A21 1.91396 0.00001 0.00000 0.00002 0.00002 1.91398 A22 1.92923 0.00003 0.00000 0.00006 0.00006 1.92929 A23 1.86905 0.00000 0.00000 0.00001 0.00001 1.86906 A24 1.91535 0.00000 0.00000 -0.00001 -0.00001 1.91534 A25 1.90887 -0.00004 0.00000 -0.00009 -0.00009 1.90878 A26 1.92680 0.00000 0.00000 0.00001 0.00001 1.92681 A27 1.94389 0.00000 0.00000 0.00001 0.00001 1.94390 A28 1.92741 0.00000 0.00000 -0.00001 -0.00001 1.92740 A29 1.88494 -0.00003 0.00000 -0.00006 -0.00006 1.88488 A30 1.91409 0.00002 0.00000 0.00005 0.00005 1.91415 A31 1.90234 0.00001 0.00000 0.00002 0.00002 1.90237 A32 1.89000 -0.00001 0.00000 -0.00002 -0.00002 1.88998 A33 1.92221 0.00000 0.00000 0.00000 0.00000 1.92221 A34 1.92587 0.00001 0.00000 0.00001 0.00001 1.92588 A35 1.92865 0.00000 0.00000 -0.00001 -0.00001 1.92864 A36 1.89892 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89642 -0.00001 0.00000 -0.00001 -0.00001 1.89641 A38 1.89103 0.00000 0.00000 0.00000 0.00000 1.89104 A39 1.98460 0.00000 0.00000 0.00000 0.00000 1.98460 A40 2.14489 0.00000 0.00000 0.00000 0.00000 2.14488 A41 2.15351 0.00000 0.00000 0.00000 0.00000 2.15352 A42 1.92620 -0.00001 0.00000 -0.00002 -0.00002 1.92618 A43 2.10964 0.00000 0.00000 0.00001 0.00001 2.10965 A44 2.24713 0.00001 0.00000 0.00002 0.00002 2.24715 A45 1.99262 0.00002 0.00000 0.00004 0.00004 1.99266 A46 2.08195 -0.00001 0.00000 -0.00002 -0.00002 2.08193 A47 2.20856 -0.00001 0.00000 -0.00002 -0.00002 2.20854 A48 2.11354 -0.00002 0.00000 -0.00005 -0.00005 2.11349 A49 2.09083 -0.00003 0.00000 -0.00006 -0.00006 2.09077 A50 2.07882 0.00005 0.00000 0.00011 0.00011 2.07893 A51 2.10664 0.00001 0.00000 0.00001 0.00001 2.10665 A52 2.10021 0.00001 0.00000 0.00002 0.00002 2.10023 A53 2.07621 -0.00001 0.00000 -0.00003 -0.00003 2.07618 A54 2.08829 -0.00005 0.00000 -0.00010 -0.00010 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09517 0.00002 0.00000 0.00006 0.00006 2.09522 A57 2.09187 -0.00002 0.00000 -0.00004 -0.00004 2.09182 A58 2.09361 -0.00002 0.00000 -0.00004 -0.00004 2.09357 A59 2.09769 0.00004 0.00000 0.00009 0.00009 2.09778 A60 2.08849 -0.00005 0.00000 -0.00011 -0.00011 2.08838 A61 2.09501 0.00003 0.00000 0.00006 0.00006 2.09507 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09973 A63 2.10637 0.00001 0.00000 0.00001 0.00001 2.10638 A64 2.08512 0.00001 0.00000 0.00001 0.00001 2.08513 A65 2.09170 -0.00001 0.00000 -0.00003 -0.00003 2.09167 A66 2.09909 -0.00001 0.00000 -0.00002 -0.00002 2.09907 A67 2.13973 0.00001 0.00000 0.00002 0.00002 2.13975 A68 2.04399 0.00000 0.00000 0.00000 0.00000 2.04398 A69 2.09306 0.00000 0.00000 0.00001 0.00001 2.09307 A70 2.08858 0.00000 0.00000 -0.00001 -0.00001 2.08858 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13783 0.00000 0.00000 0.00000 0.00000 2.13783 A75 2.06240 0.00000 0.00000 0.00000 0.00000 2.06240 A76 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08143 0.00000 0.00000 0.00000 0.00000 2.08144 A79 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A80 2.08312 0.00000 0.00000 -0.00001 -0.00001 2.08311 A81 2.08394 0.00000 0.00000 0.00001 0.00001 2.08395 A82 2.05155 0.00000 0.00000 -0.00001 -0.00001 2.05154 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14085 0.00001 0.00000 0.00001 0.00001 3.14087 A85 3.14364 -0.00008 0.00000 -0.00018 -0.00018 3.14346 D1 0.00107 -0.00002 0.00000 -0.00004 -0.00004 0.00103 D2 3.12256 0.00008 0.00000 0.00018 0.00018 3.12274 D3 0.00715 0.00003 0.00000 0.00006 0.00006 0.00721 D4 -3.11430 0.00001 0.00000 0.00002 0.00002 -3.11429 D5 1.25219 -0.00001 0.00000 -0.00003 -0.00003 1.25216 D6 -0.86181 -0.00003 0.00000 -0.00007 -0.00007 -0.86189 D7 -2.96146 -0.00006 0.00000 -0.00012 -0.00012 -2.96158 D8 0.00572 0.00000 0.00000 -0.00001 -0.00001 0.00571 D9 3.08384 0.00002 0.00000 0.00004 0.00004 3.08387 D10 -0.00677 -0.00001 0.00000 -0.00002 -0.00002 -0.00680 D11 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D12 -3.07804 -0.00003 0.00000 -0.00007 -0.00007 -3.07811 D13 0.07075 -0.00002 0.00000 -0.00005 -0.00005 0.07070 D14 -1.58687 -0.00002 0.00000 -0.00005 -0.00005 -1.58692 D15 2.55478 -0.00002 0.00000 -0.00005 -0.00005 2.55473 D16 0.51030 -0.00001 0.00000 -0.00003 -0.00003 0.51027 D17 1.47742 0.00000 0.00000 0.00001 0.00001 1.47743 D18 -0.66411 0.00000 0.00000 0.00000 0.00000 -0.66411 D19 -2.70859 0.00001 0.00000 0.00003 0.00003 -2.70856 D20 -0.00303 0.00002 0.00000 0.00004 0.00004 -0.00300 D21 3.13169 0.00000 0.00000 0.00001 0.00001 3.13169 D22 -0.00083 -0.00002 0.00000 -0.00005 -0.00005 -0.00088 D23 -3.13543 -0.00001 0.00000 -0.00002 -0.00002 -3.13545 D24 0.00452 0.00002 0.00000 0.00004 0.00004 0.00456 D25 3.13858 0.00001 0.00000 0.00002 0.00002 3.13860 D26 -0.00901 0.00001 0.00000 0.00002 0.00002 -0.00899 D27 -3.13038 -0.00009 0.00000 -0.00021 -0.00021 -3.13059 D28 0.01490 0.00002 0.00000 0.00003 0.00003 0.01493 D29 -3.13759 0.00004 0.00000 0.00008 0.00008 -3.13750 D30 0.94574 -0.00002 0.00000 -0.00003 -0.00003 0.94571 D31 3.06810 0.00002 0.00000 0.00005 0.00005 3.06815 D32 -1.09899 0.00000 0.00000 -0.00001 -0.00001 -1.09899 D33 3.07064 0.00000 0.00000 -0.00001 -0.00001 3.07063 D34 -1.09019 0.00003 0.00000 0.00007 0.00007 -1.09012 D35 1.02591 0.00001 0.00000 0.00002 0.00002 1.02593 D36 -1.11704 -0.00002 0.00000 -0.00004 -0.00004 -1.11708 D37 1.00531 0.00002 0.00000 0.00005 0.00005 1.00536 D38 3.12141 0.00000 0.00000 -0.00001 -0.00001 3.12141 D39 -1.03889 -0.00003 0.00000 -0.00006 -0.00006 -1.03895 D40 1.09234 0.00000 0.00000 0.00001 0.00001 1.09235 D41 -3.12719 -0.00002 0.00000 -0.00005 -0.00005 -3.12725 D42 3.13111 -0.00005 0.00000 -0.00012 -0.00012 3.13100 D43 -1.02084 -0.00002 0.00000 -0.00005 -0.00005 -1.02090 D44 1.04281 -0.00005 0.00000 -0.00011 -0.00011 1.04270 D45 1.02584 0.00000 0.00000 0.00000 0.00000 1.02583 D46 -3.12612 0.00003 0.00000 0.00006 0.00006 -3.12606 D47 -1.06247 0.00000 0.00000 0.00000 0.00000 -1.06247 D48 -0.02634 -0.00002 0.00000 -0.00004 -0.00004 -0.02638 D49 -3.13757 0.00000 0.00000 0.00000 0.00000 -3.13758 D50 2.04649 -0.00003 0.00000 -0.00006 -0.00006 2.04643 D51 -1.06473 -0.00001 0.00000 -0.00002 -0.00002 -1.06476 D52 -2.12754 -0.00006 0.00000 -0.00013 -0.00013 -2.12767 D53 1.04442 -0.00004 0.00000 -0.00009 -0.00009 1.04433 D54 1.00566 0.00001 0.00000 0.00002 0.00002 1.00568 D55 3.10239 0.00001 0.00000 0.00003 0.00003 3.10243 D56 -1.08974 0.00002 0.00000 0.00004 0.00004 -1.08970 D57 -1.13324 -0.00001 0.00000 -0.00001 -0.00001 -1.13326 D58 0.96349 0.00000 0.00000 0.00000 0.00000 0.96349 D59 3.05454 0.00000 0.00000 0.00001 0.00001 3.05455 D60 3.08361 -0.00002 0.00000 -0.00004 -0.00004 3.08357 D61 -1.10284 -0.00001 0.00000 -0.00002 -0.00002 -1.10287 D62 0.98821 -0.00001 0.00000 -0.00002 -0.00002 0.98819 D63 2.37989 -0.00011 0.00000 -0.00024 -0.00024 2.37965 D64 -0.78376 0.00000 0.00000 0.00001 0.00001 -0.78375 D65 -1.75464 -0.00009 0.00000 -0.00020 -0.00020 -1.75483 D66 1.36491 0.00002 0.00000 0.00005 0.00005 1.36495 D67 0.31933 -0.00007 0.00000 -0.00015 -0.00015 0.31918 D68 -2.84431 0.00004 0.00000 0.00010 0.00010 -2.84421 D69 -0.01379 -0.00003 0.00000 -0.00007 -0.00007 -0.01386 D70 3.13962 -0.00005 0.00000 -0.00012 -0.00012 3.13950 D71 3.10564 -0.00001 0.00000 -0.00002 -0.00002 3.10562 D72 -0.02413 -0.00003 0.00000 -0.00007 -0.00007 -0.02420 D73 2.84882 -0.00008 0.00000 -0.00017 -0.00017 2.84865 D74 -0.29100 -0.00008 0.00000 -0.00019 -0.00019 -0.29119 D75 -0.30513 -0.00005 0.00000 -0.00012 -0.00012 -0.30525 D76 2.83822 -0.00006 0.00000 -0.00013 -0.00013 2.83809 D77 3.13029 0.00003 0.00000 0.00008 0.00008 3.13037 D78 -0.02878 0.00000 0.00000 -0.00001 -0.00001 -0.02878 D79 -0.01306 0.00004 0.00000 0.00009 0.00009 -0.01296 D80 3.11106 0.00000 0.00000 0.00001 0.00001 3.11107 D81 -3.13606 0.00003 0.00000 0.00006 0.00006 -3.13600 D82 0.00237 -0.00007 0.00000 -0.00015 -0.00015 0.00222 D83 0.00726 0.00002 0.00000 0.00005 0.00005 0.00731 D84 -3.13750 -0.00007 0.00000 -0.00016 -0.00016 -3.13766 D85 0.00970 -0.00007 0.00000 -0.00017 -0.00017 0.00953 D86 3.13999 -0.00001 0.00000 -0.00003 -0.00003 3.13995 D87 -3.11466 -0.00004 0.00000 -0.00008 -0.00008 -3.11474 D88 0.01563 0.00002 0.00000 0.00005 0.00005 0.01568 D89 3.13652 0.00007 0.00000 0.00016 0.00016 3.13668 D90 -0.00047 0.00004 0.00000 0.00010 0.00010 -0.00037 D91 0.00620 0.00001 0.00000 0.00003 0.00003 0.00623 D92 -3.13079 -0.00002 0.00000 -0.00004 -0.00004 -3.13082 D93 3.14096 -0.00001 0.00000 -0.00003 -0.00003 3.14094 D94 0.00060 0.00003 0.00000 0.00006 0.00006 0.00066 D95 -0.00524 0.00002 0.00000 0.00004 0.00004 -0.00520 D96 3.13759 0.00006 0.00000 0.00013 0.00013 3.13771 D97 0.00178 -0.00005 0.00000 -0.00011 -0.00011 0.00167 D98 -3.13664 0.00004 0.00000 0.00010 0.00010 -3.13654 D99 -3.14105 -0.00009 0.00000 -0.00020 -0.00020 -3.14125 D100 0.00372 0.00001 0.00000 0.00001 0.00001 0.00373 D101 -3.11216 0.00004 0.00000 0.00010 0.00010 -3.11207 D102 0.02541 -0.00001 0.00000 -0.00001 -0.00001 0.02539 D103 0.00069 0.00003 0.00000 0.00006 0.00006 0.00075 D104 3.13826 -0.00002 0.00000 -0.00005 -0.00005 3.13821 D105 -0.02080 -0.00004 0.00000 -0.00008 -0.00008 -0.02088 D106 3.11075 -0.00004 0.00000 -0.00008 -0.00008 3.11067 D107 -3.13293 -0.00002 0.00000 -0.00004 -0.00004 -3.13297 D108 -0.00138 -0.00002 0.00000 -0.00004 -0.00004 -0.00143 D109 3.14118 -0.00005 0.00000 -0.00012 -0.00012 3.14106 D110 0.00045 -0.00002 0.00000 -0.00004 -0.00004 0.00041 D111 0.00364 0.00000 0.00000 -0.00001 -0.00001 0.00363 D112 -3.13709 0.00003 0.00000 0.00007 0.00007 -3.13702 D113 3.14152 0.00003 0.00000 0.00007 0.00007 3.14159 D114 -0.00042 0.00002 0.00000 0.00005 0.00005 -0.00036 D115 -0.00094 0.00000 0.00000 -0.00001 -0.00001 -0.00095 D116 3.14031 -0.00001 0.00000 -0.00002 -0.00002 3.14028 D117 0.00026 0.00001 0.00000 0.00003 0.00003 0.00030 D118 3.14098 0.00001 0.00000 0.00002 0.00002 3.14100 D119 -3.14098 0.00002 0.00000 0.00005 0.00005 -3.14093 D120 -0.00026 0.00001 0.00000 0.00003 0.00003 -0.00023 D121 3.13263 0.00000 0.00000 0.00000 0.00000 3.13263 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00810 0.00000 0.00000 0.00001 0.00001 -0.00809 D124 -3.13982 0.00000 0.00000 0.00001 0.00001 -3.13981 Item Value Threshold Converged? Maximum Force 0.022335 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032584 0.000006 NO RMS Displacement 0.003137 0.000004 NO Predicted change in Energy=-6.613075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994484 7.919585 6.672964 2 9 0 -2.007802 10.820208 2.841275 3 9 0 2.393585 9.461532 -0.014329 4 8 0 1.073883 8.395364 4.463847 5 7 0 1.124746 11.165799 5.086617 6 7 0 2.153228 10.899029 5.923030 7 7 0 2.719485 12.533172 4.465765 8 7 0 -0.508884 7.365463 6.488931 9 7 0 3.775487 4.293882 11.975380 10 6 0 3.080473 11.743778 5.512033 11 6 0 1.482944 12.135107 4.226280 12 6 0 -0.100472 10.398031 5.143870 13 6 0 -0.063559 9.171619 4.190906 14 6 0 -1.364072 8.322213 4.372514 15 6 0 -1.373582 7.105828 3.435308 16 6 0 -1.496940 7.862810 5.801052 17 6 0 -2.210910 7.228998 8.037262 18 6 0 -0.890417 7.008468 7.765823 19 6 0 2.996828 4.749743 11.274086 20 6 0 0.110200 6.431998 8.683111 21 6 0 -0.120246 6.378000 10.063183 22 6 0 0.819738 5.822640 10.916124 23 6 0 2.017350 5.320531 10.393891 24 6 0 2.264049 5.378570 9.017957 25 6 0 1.313484 5.930408 8.173434 26 6 0 0.058938 9.655046 2.748511 27 6 0 1.180272 9.324627 1.989726 28 6 0 1.300580 9.796421 0.692718 29 6 0 0.339246 10.598743 0.100760 30 6 0 -0.784809 10.935269 0.846716 31 6 0 -0.903522 10.462268 2.142202 32 1 0 4.049514 11.796767 5.987610 33 1 0 0.820164 12.515144 3.462229 34 1 0 0.913940 7.956290 5.318142 35 1 0 -2.219121 8.959605 4.136521 36 1 0 -2.760906 7.010600 8.940392 37 1 0 -1.033161 6.786437 10.482399 38 1 0 0.635363 5.785543 11.983565 39 1 0 3.193938 4.992231 8.616635 40 1 0 1.499364 5.972630 7.106818 41 1 0 1.953914 8.703320 2.420276 42 1 0 0.468107 10.950027 -0.915722 43 1 0 -1.568560 11.560158 0.435583 44 1 0 -0.938997 11.050332 4.897973 45 1 0 -0.208568 10.062671 6.175717 46 1 0 -0.493203 6.485495 3.615619 47 1 0 -2.269206 6.503476 3.603877 48 1 0 -1.366760 7.427133 2.391379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.906016 0.000000 3 F 8.725181 5.419657 0.000000 4 O 4.653834 4.243747 4.788778 0.000000 5 N 5.479275 3.869606 5.525769 2.840024 0.000000 6 N 5.994867 5.178571 6.113625 3.092336 1.352231 7 N 7.668530 5.283981 5.441731 4.453029 2.190515 8 N 2.553258 5.242844 7.423626 2.768900 4.367813 9 N 9.332409 12.628192 13.128876 8.974628 10.084876 10 C 7.271679 5.820350 6.018401 4.041902 2.083244 11 C 6.618478 3.979008 5.095099 3.769542 1.344635 12 C 4.105621 3.019617 5.805546 2.419135 1.447033 13 C 4.039619 2.884342 4.879099 1.403867 2.488196 14 C 2.848231 2.999844 5.887481 2.440761 3.845795 15 C 3.711057 3.814673 5.625023 2.951420 5.044981 16 C 1.733809 4.215148 7.177100 2.946330 4.277078 17 C 1.718200 6.319520 9.540111 4.991950 5.944015 18 C 2.539995 6.326855 8.793916 4.084728 5.340640 19 C 8.192316 11.532960 12.247170 7.960378 9.107976 20 C 3.986562 7.607192 9.488803 4.752439 6.030998 21 C 4.704393 8.686313 10.834379 6.070277 7.017067 22 C 6.078641 9.908272 11.627267 6.950926 7.913630 23 C 6.761573 10.173019 11.208055 6.746121 7.945506 24 C 6.293483 9.274241 9.913100 5.590838 7.088404 25 C 4.976628 7.960717 8.981922 4.460320 6.080575 26 C 5.266549 2.374368 3.622335 2.357814 2.980781 27 C 6.429265 3.622943 2.346723 2.645018 3.603294 28 C 7.598252 4.075515 1.344145 4.029363 4.605698 29 C 7.841269 3.614983 2.350915 4.942782 5.079107 30 C 6.922584 2.342480 3.607698 4.794735 4.655781 31 C 5.600461 1.355086 4.064851 3.684054 3.643954 32 H 8.069706 6.895228 6.649714 4.769253 3.124768 33 H 6.780819 3.354964 4.887398 4.247375 2.133573 34 H 4.136746 4.782622 5.735011 0.973749 3.224746 35 H 2.848924 2.276876 6.225636 3.356990 4.117210 36 H 2.453985 7.230457 10.618986 6.054967 6.871358 37 H 4.431999 8.695288 11.361339 6.576568 7.276665 38 H 6.777346 10.766413 12.670979 7.971802 8.760968 39 H 7.116448 9.714845 9.752373 5.772487 7.406452 40 H 4.916659 7.348067 7.980150 3.610536 5.584850 41 H 6.571624 4.511502 2.587566 2.246214 3.722995 42 H 8.874754 4.501333 2.595301 5.986069 6.042003 43 H 7.361518 2.554958 4.506134 5.764142 5.389019 44 H 4.144538 2.329229 6.145006 3.359912 2.075562 45 H 3.549845 3.863885 6.741605 2.712027 2.044690 46 H 4.202426 4.656539 5.510613 2.612058 5.165931 47 H 3.456976 4.391363 6.601752 3.936373 5.954383 48 H 4.606947 3.482284 4.905752 3.345046 5.239230 6 7 8 9 10 6 N 0.000000 7 N 2.261568 0.000000 8 N 4.460177 6.420341 0.000000 9 N 9.104429 11.198007 7.608651 0.000000 10 C 1.319963 1.359460 5.745211 9.887307 0.000000 11 C 2.203663 1.320925 5.642382 11.260067 2.087678 12 C 2.436648 3.601501 3.342522 9.947523 3.473470 13 C 3.301264 4.372748 2.956592 9.956336 4.271571 14 C 4.627686 5.866542 2.475062 10.022279 5.723599 15 C 5.745914 6.875398 3.184294 10.361119 6.757364 16 C 4.749445 6.432225 1.302607 8.868937 6.008174 17 C 6.081514 8.074568 2.304961 7.743424 7.399916 18 C 5.272203 7.378627 1.379662 6.845437 6.578046 19 C 8.195070 10.344656 6.483033 1.142774 9.062271 20 C 5.634392 7.862486 2.463544 5.370745 6.862452 21 C 6.538291 8.790978 3.728458 4.814227 7.729756 22 C 7.244233 9.499863 4.872944 3.492216 8.329165 23 C 7.150294 9.362578 5.080583 2.578015 8.137620 24 C 6.329797 8.492244 4.246514 3.493900 7.312587 25 C 5.518758 7.701957 2.866699 4.816063 6.633293 26 C 4.001389 4.279145 4.422143 11.299996 4.596687 27 C 4.346983 4.335286 5.189837 11.478537 4.676505 28 C 5.412847 4.872267 6.540627 12.794591 5.494180 29 C 6.105696 5.334868 7.209864 13.876801 6.173111 30 C 5.865350 5.284968 6.682382 13.738685 6.112223 31 C 4.881510 4.776376 5.351635 12.515331 5.373104 32 H 2.099048 2.151111 6.377050 9.603216 1.080750 33 H 3.231783 2.148216 6.119355 12.198230 3.147332 34 H 3.249836 4.993434 1.935007 8.119144 4.367668 35 H 5.105919 6.104803 3.316629 10.915677 6.142422 36 H 6.955075 8.975287 3.347714 7.701697 8.263070 37 H 6.917683 9.127278 4.069144 5.618266 8.136446 38 H 8.073521 10.314620 5.830648 3.476420 9.130162 39 H 6.574866 8.620941 4.885719 3.479519 7.432013 40 H 5.108649 7.176668 2.520878 5.630438 6.192688 41 H 4.138859 4.408843 4.940565 10.679948 4.480233 42 H 7.043490 6.044456 8.284473 14.880307 6.983590 43 H 6.663397 5.964600 7.440524 14.646655 6.886042 44 H 3.261210 3.971160 4.036633 10.861200 4.124813 45 H 2.518219 4.195331 2.731891 9.098776 3.752917 46 H 5.639772 6.900617 3.005081 9.639009 6.634537 47 H 6.652614 7.873190 3.487877 10.559483 7.727929 48 H 6.075930 6.860912 4.186846 11.318703 6.939004 11 12 13 14 15 11 C 0.000000 12 C 2.523215 0.000000 13 C 3.342931 1.553573 0.000000 14 C 4.760782 2.549646 1.563907 0.000000 15 C 5.837725 3.921555 2.560192 1.535591 0.000000 16 C 5.441704 2.968056 2.521931 1.506462 2.486963 17 C 7.227590 4.782096 4.814494 3.916967 4.679132 18 C 6.666606 4.357498 4.259454 3.669444 4.358474 19 C 10.320223 8.892467 8.893278 8.911323 9.278904 20 C 7.367036 5.319776 5.264563 4.932305 5.495006 21 C 8.353678 6.353005 6.503165 6.140910 6.784490 22 C 9.221773 7.422931 7.564683 7.337283 7.900622 23 C 9.206708 7.604531 7.591975 7.530012 7.944028 24 C 8.319922 6.767164 6.565471 6.588508 6.883441 25 C 7.355749 5.580071 5.316224 5.228482 5.572412 26 C 3.219052 2.513002 1.526174 2.537476 3.003717 27 C 3.604522 3.569471 2.532927 3.627148 3.678987 28 C 4.241317 4.705065 3.806386 4.776459 4.681050 29 C 4.548447 5.066221 4.350658 5.131449 5.123811 30 C 4.243084 4.384344 3.848930 4.426608 4.659622 31 C 3.582874 3.107897 2.562908 3.125098 3.627502 32 H 3.131140 4.459904 5.199704 6.632343 7.611118 33 H 1.080499 2.856161 3.534274 4.814579 5.837289 34 H 4.356425 2.649811 1.924368 2.493481 3.082387 35 H 4.878233 2.751816 2.166646 1.092277 2.154791 36 H 8.154366 5.741618 5.873951 4.953481 5.678000 37 H 8.606863 6.512558 6.797949 6.308629 7.062535 38 H 10.060360 8.282387 8.525230 8.268043 8.879849 39 H 8.557068 7.220520 6.904032 7.062351 7.223274 40 H 6.802492 5.098706 4.602043 4.603935 4.797702 41 H 3.906485 3.809266 2.724818 3.868528 3.828119 42 H 5.373499 6.111189 5.433512 6.182858 6.091071 43 H 4.900166 5.066931 4.698148 5.101522 5.373771 44 H 2.737464 1.090453 2.189954 2.810593 4.229346 45 H 3.310062 1.090348 2.180476 2.759696 4.196430 46 H 6.016326 4.218735 2.780434 2.169063 1.091967 47 H 6.795681 4.716199 3.511191 2.172067 1.092422 48 H 5.801094 4.243338 2.824864 2.173953 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431482 0.000000 18 C 2.226677 1.366021 0.000000 19 C 7.735581 6.613944 5.702668 0.000000 20 C 3.596718 2.537692 1.474778 4.227973 0.000000 21 C 4.718654 3.033055 2.503700 3.719363 1.400221 22 C 5.974382 4.410273 3.775608 2.453358 2.420973 23 C 6.317245 5.203280 4.267433 1.435241 2.792732 24 C 5.537595 4.940759 3.764979 2.454079 2.420929 25 C 4.154618 3.758487 2.487075 3.720437 1.399734 26 C 3.866636 6.245703 5.751440 10.265408 6.753527 27 C 4.881658 7.243236 6.558631 10.508509 7.369786 28 C 6.136779 8.536074 7.912141 11.845318 8.751156 29 C 6.584090 8.991471 8.553089 12.888628 9.543111 30 C 5.873039 8.214266 7.956442 12.700061 9.082377 31 C 4.527308 6.849455 6.599547 11.455870 7.749464 32 H 6.802497 8.016140 7.105826 8.872176 7.180853 33 H 5.699410 7.619821 7.195171 11.227841 8.047752 34 H 2.460545 4.205622 3.185155 7.077685 3.780539 35 H 2.120182 4.267417 4.329460 9.791521 5.699650 36 H 3.489889 1.079739 2.208697 6.611286 2.940106 37 H 4.825834 2.749845 2.729370 4.584288 2.161097 38 H 6.861867 5.075247 4.648968 2.674465 3.403924 39 H 6.178354 5.878025 4.633687 2.675760 3.403937 40 H 3.775663 4.026204 2.686690 4.593906 2.150696 41 H 4.903519 7.146322 6.287895 9.752353 6.912401 42 H 7.649012 10.058783 9.630716 13.907888 10.615002 43 H 6.516424 8.772519 8.655067 13.590351 9.855860 44 H 3.359636 5.106418 4.956167 9.789942 6.062763 45 H 2.576755 3.937567 3.510202 8.030886 4.423847 46 H 2.771390 4.801484 4.201842 8.593327 5.103571 47 H 2.696620 4.492737 4.413374 9.467777 5.609394 48 H 3.439859 5.712079 5.411731 10.252404 6.538929 21 22 23 24 25 21 C 0.000000 22 C 1.385462 0.000000 23 C 2.407681 1.399684 0.000000 24 C 2.788588 2.426164 1.399079 0.000000 25 C 2.413932 2.788861 2.407863 1.386117 0.000000 26 C 8.017203 9.054062 9.004178 7.902956 6.699000 27 C 8.692218 9.595544 9.346843 8.132772 7.055262 28 C 10.075215 10.979079 10.707946 9.473927 8.420650 29 C 10.829389 11.832756 11.688631 10.510541 9.376063 30 C 10.303087 11.406424 11.424794 10.341258 9.117690 31 C 8.946323 10.073603 10.151814 9.118855 7.863119 32 H 7.959914 8.391180 8.092381 7.318753 6.832120 33 H 9.062091 10.017492 10.061990 9.158690 8.111570 34 H 5.106462 5.991556 5.824772 4.707024 3.523710 35 H 6.796710 8.064628 8.387206 7.533329 6.160519 36 H 2.938354 4.258612 5.272639 5.283911 4.284354 37 H 1.084424 2.133133 3.385607 3.872761 3.401595 38 H 2.147049 1.083883 2.157126 3.407797 3.872716 39 H 3.872554 3.407940 2.156566 1.083979 2.147722 40 H 3.395225 3.872364 3.390928 2.142453 1.083515 41 H 8.253683 9.042351 8.661745 7.394562 6.418569 42 H 11.907390 12.899857 12.727872 11.530157 10.417485 43 H 11.029191 12.184614 12.286562 11.249803 9.993728 44 H 7.012876 8.163336 8.472056 7.707313 6.481971 45 H 5.356957 6.442572 6.725742 6.011071 4.835610 46 H 6.459236 7.447185 7.321543 6.165468 4.934159 47 H 6.808553 7.967061 8.116539 7.150390 5.834803 48 H 7.842898 8.945750 8.940367 7.828852 6.546454 26 27 28 29 30 26 C 0.000000 27 C 1.393672 0.000000 28 C 2.405816 1.385386 0.000000 29 C 2.824840 2.428762 1.385025 0.000000 30 C 2.442889 2.786069 2.381079 1.390396 0.000000 31 C 1.394829 2.379007 2.720739 2.393864 1.384235 32 H 5.568072 5.507005 6.292368 7.060902 7.109264 33 H 3.044506 3.532328 3.910555 3.899147 3.451499 34 H 3.196842 3.608550 4.993007 5.876555 5.635043 35 H 2.756766 4.037058 4.994831 5.051671 4.096745 36 H 7.299589 8.318615 9.606279 10.031191 9.209537 37 H 8.320734 9.136038 10.504486 11.144308 10.493850 38 H 10.029533 10.615972 12.000537 12.824026 12.351760 39 H 8.124343 8.169482 9.457987 10.587841 10.560387 40 H 5.884713 6.125547 7.470045 8.475354 8.308676 41 H 2.145799 1.081627 2.146200 3.402930 3.867595 42 H 3.907813 3.404516 2.147299 1.083163 2.162453 43 H 3.409962 3.868984 3.377699 2.162441 1.083412 44 H 2.750070 3.990897 4.926679 4.985086 4.055822 45 H 3.461713 4.471700 5.693127 6.123118 5.430628 46 H 3.332084 3.674876 4.766890 5.474122 5.249033 47 H 4.010523 4.739543 5.662306 5.987241 5.426432 48 H 2.669036 3.201434 3.951415 4.268079 3.877070 31 32 33 34 35 31 C 0.000000 32 H 6.410976 0.000000 33 H 2.987953 4.162008 0.000000 34 H 4.435052 5.002926 4.923043 0.000000 35 H 2.822429 7.125433 4.725863 3.495560 0.000000 36 H 7.847246 8.832221 8.551861 5.245905 5.212420 37 H 9.115231 8.434461 9.248550 5.641747 6.811705 38 H 11.004197 9.151105 10.859781 7.015527 8.933020 39 H 9.414286 7.344760 9.423212 4.986391 8.069243 40 H 7.111829 6.455731 7.519895 2.734408 5.618879 41 H 3.366922 5.165929 4.111089 3.168158 4.519447 42 H 3.386765 7.823006 4.662616 6.929811 6.058724 43 H 2.135459 7.902135 3.972227 6.556680 4.569798 44 H 2.818040 5.160399 2.702162 3.630842 2.567035 45 H 4.112406 4.601492 3.799464 2.536198 3.068778 46 H 4.260756 7.380530 6.172935 2.653653 3.061266 47 H 4.435495 8.580637 6.760504 3.896382 2.513719 48 H 3.080377 7.833428 5.640674 3.748005 2.473966 36 37 38 39 40 36 H 0.000000 37 H 2.326615 0.000000 38 H 4.721897 2.457490 0.000000 39 H 6.295935 4.956674 4.302542 0.000000 40 H 4.752817 4.297734 4.956225 2.472310 0.000000 41 H 8.222332 8.808796 10.085064 7.328350 5.443065 42 H 11.094530 12.227283 13.895736 11.566820 9.497321 43 H 9.718639 11.136139 13.098067 11.521661 9.227025 44 H 5.998328 7.026770 8.966730 8.222542 6.050426 45 H 4.844894 5.473681 7.262035 6.576055 4.529064 46 H 5.811318 6.894548 8.472670 6.390228 4.052385 47 H 5.383060 6.994422 8.897816 7.566872 5.172476 48 H 6.708704 8.123200 9.935459 8.092128 5.706628 41 42 43 44 45 41 H 0.000000 42 H 4.287679 0.000000 43 H 4.950591 2.519186 0.000000 44 H 4.473967 5.982395 4.535327 0.000000 45 H 4.541751 7.178704 6.086146 1.772465 0.000000 46 H 3.512260 6.433444 6.084506 4.762447 4.408096 47 H 4.906624 6.905901 6.008246 4.911012 4.850614 48 H 3.557578 5.168601 4.576872 4.426462 4.754859 46 47 48 46 H 0.000000 47 H 1.776133 0.000000 48 H 1.774414 1.771356 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321675 0.0730035 0.0655155 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8362144557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.7937606833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000051 0.000272 -0.000405 Rot= 1.000000 -0.000002 0.000021 0.000005 Ang= 0.00 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3612 146. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2779 368. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99389839 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000024657 0.000138734 0.000012633 2 9 -0.000011904 -0.000014579 -0.000010520 3 9 0.000021457 0.000035930 0.000013312 4 8 -0.000024084 -0.000031947 -0.000035438 5 7 0.000036793 -0.000063333 -0.000068611 6 7 -0.000013662 0.000023197 0.000024807 7 7 -0.000012735 0.000031946 0.000030661 8 7 0.000007716 0.000056596 0.000015604 9 7 0.029595228 -0.017264603 0.026620418 10 6 0.000007796 -0.000012242 -0.000012039 11 6 -0.000000379 0.000006390 0.000008580 12 6 -0.000007475 0.000070489 -0.000028147 13 6 0.000035195 -0.000055080 0.000067448 14 6 0.000010813 0.000073889 0.000017731 15 6 -0.000003545 0.000025299 -0.000014617 16 6 -0.000093527 -0.000241039 -0.000096357 17 6 0.000013025 -0.000038327 -0.000010219 18 6 -0.000021451 0.000004021 0.000001623 19 6 -0.029045001 0.016869192 -0.026108612 20 6 0.000069055 -0.000000052 0.000071217 21 6 -0.000115115 -0.000070148 -0.000149645 22 6 0.000431816 -0.000015462 -0.000156186 23 6 -0.000656876 0.000404582 -0.000604823 24 6 -0.000065165 0.000037503 0.000430471 25 6 -0.000063460 0.000203230 -0.000022069 26 6 -0.000007945 0.000031013 0.000009729 27 6 -0.000036732 -0.000058274 -0.000029878 28 6 -0.000020062 -0.000032378 -0.000012173 29 6 0.000000989 0.000004610 0.000000037 30 6 0.000014628 0.000024243 0.000009662 31 6 -0.000000116 -0.000005573 -0.000000298 32 1 0.000004007 -0.000006497 -0.000004458 33 1 0.000006908 -0.000014174 -0.000011557 34 1 0.000013741 0.000036658 0.000035027 35 1 0.000007518 0.000018807 0.000024269 36 1 -0.000002692 -0.000025679 -0.000012129 37 1 -0.000020460 0.000001572 -0.000012912 38 1 -0.000002681 -0.000007773 0.000011828 39 1 -0.000026266 -0.000086846 -0.000014706 40 1 -0.000056651 -0.000084270 -0.000024040 41 1 0.000011979 0.000023515 0.000011443 42 1 0.000005095 0.000011024 0.000004472 43 1 -0.000005060 -0.000005570 -0.000000910 44 1 -0.000015017 -0.000009898 0.000026622 45 1 -0.000000165 0.000004512 0.000002594 46 1 0.000003661 0.000004183 -0.000006338 47 1 -0.000001931 0.000002363 -0.000001489 48 1 0.000008078 0.000000246 -0.000002019 ------------------------------------------------------------------- Cartesian Forces: Max 0.029595228 RMS 0.005064906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043388788 RMS 0.002691698 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312412 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 3.27642 -0.00002 0.00000 -0.00002 -0.00002 3.27640 R2 3.24693 0.00004 0.00000 0.00004 0.00004 3.24697 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R5 2.65292 -0.00001 0.00000 -0.00001 -0.00001 2.65291 R6 1.84012 0.00001 0.00000 0.00001 0.00001 1.84013 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73450 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46157 0.00002 0.00000 0.00002 0.00002 2.46159 R14 2.60718 0.00001 0.00000 0.00001 0.00001 2.60720 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93583 0.00001 0.00000 0.00001 0.00001 2.93583 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 R21 2.95536 -0.00001 0.00000 -0.00001 -0.00001 2.95534 R22 2.88405 0.00001 0.00000 0.00001 0.00001 2.88406 R23 2.90185 -0.00001 0.00000 -0.00001 -0.00001 2.90184 R24 2.84680 0.00000 0.00000 0.00000 0.00000 2.84680 R25 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58141 0.00000 0.00000 0.00000 0.00000 2.58140 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78693 0.00006 0.00000 0.00007 0.00007 2.78700 R32 2.71221 0.00085 0.00000 0.00098 0.00098 2.71319 R33 2.64603 -0.00012 0.00000 -0.00013 -0.00013 2.64590 R34 2.64511 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61814 0.00015 0.00000 0.00017 0.00017 2.61832 R36 2.04927 0.00001 0.00000 0.00002 0.00002 2.04928 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04826 R39 2.64388 -0.00030 0.00000 -0.00035 -0.00035 2.64353 R40 2.61938 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04755 0.00001 0.00000 0.00001 0.00001 2.04756 R43 2.63366 0.00000 0.00000 0.00000 0.00000 2.63366 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61582 0.00000 0.00000 0.00000 0.00000 2.61583 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56304 -0.00001 0.00000 -0.00001 -0.00001 1.56304 A2 1.86170 -0.00001 0.00000 -0.00001 -0.00001 1.86168 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A5 2.25667 0.00001 0.00000 0.00001 0.00001 2.25668 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78556 A8 1.95819 0.00002 0.00000 0.00002 0.00002 1.95821 A9 2.00945 0.00000 0.00000 0.00000 0.00000 2.00945 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15111 0.00000 0.00000 0.00000 0.00000 2.15111 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A13 2.14431 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20984 0.00000 0.00000 0.00000 0.00000 2.20984 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90158 0.00001 0.00000 0.00001 0.00001 1.90159 A17 1.85936 0.00000 0.00000 0.00000 0.00000 1.85936 A18 1.93069 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91776 0.00001 0.00000 0.00001 0.00001 1.91777 A20 1.89774 -0.00001 0.00000 -0.00001 -0.00001 1.89773 A21 1.91398 0.00001 0.00000 0.00001 0.00001 1.91400 A22 1.92929 0.00002 0.00000 0.00002 0.00002 1.92931 A23 1.86906 0.00001 0.00000 0.00001 0.00001 1.86907 A24 1.91534 0.00000 0.00000 -0.00001 -0.00001 1.91533 A25 1.90878 -0.00004 0.00000 -0.00004 -0.00004 1.90873 A26 1.92681 0.00001 0.00000 0.00001 0.00001 1.92682 A27 1.94390 0.00000 0.00000 0.00001 0.00001 1.94390 A28 1.92740 -0.00002 0.00000 -0.00003 -0.00003 1.92737 A29 1.88488 -0.00002 0.00000 -0.00002 -0.00002 1.88486 A30 1.91415 0.00003 0.00000 0.00004 0.00004 1.91418 A31 1.90237 0.00000 0.00000 0.00001 0.00001 1.90237 A32 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A33 1.92221 0.00000 0.00000 0.00000 0.00000 1.92221 A34 1.92588 0.00000 0.00000 0.00000 0.00000 1.92589 A35 1.92864 0.00000 0.00000 0.00000 0.00000 1.92864 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89641 -0.00001 0.00000 -0.00001 -0.00001 1.89640 A38 1.89104 0.00000 0.00000 0.00000 0.00000 1.89104 A39 1.98460 0.00000 0.00000 0.00000 0.00000 1.98460 A40 2.14488 0.00002 0.00000 0.00002 0.00002 2.14491 A41 2.15352 -0.00001 0.00000 -0.00002 -0.00002 2.15350 A42 1.92618 0.00002 0.00000 0.00002 0.00002 1.92620 A43 2.10965 -0.00001 0.00000 -0.00001 -0.00001 2.10964 A44 2.24715 -0.00001 0.00000 -0.00001 -0.00001 2.24714 A45 1.99266 -0.00003 0.00000 -0.00003 -0.00003 1.99262 A46 2.08193 0.00001 0.00000 0.00001 0.00001 2.08194 A47 2.20854 0.00002 0.00000 0.00003 0.00003 2.20857 A48 2.11349 0.00005 0.00000 0.00005 0.00005 2.11354 A49 2.09077 0.00004 0.00000 0.00005 0.00005 2.09082 A50 2.07893 -0.00009 0.00000 -0.00010 -0.00010 2.07883 A51 2.10665 -0.00001 0.00000 -0.00002 -0.00002 2.10663 A52 2.10023 -0.00001 0.00000 -0.00001 -0.00001 2.10021 A53 2.07618 0.00003 0.00000 0.00003 0.00003 2.07621 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09522 -0.00005 0.00000 -0.00005 -0.00005 2.09517 A57 2.09182 0.00005 0.00000 0.00005 0.00005 2.09188 A58 2.09357 0.00003 0.00000 0.00003 0.00003 2.09360 A59 2.09778 -0.00007 0.00000 -0.00008 -0.00008 2.09769 A60 2.08838 0.00009 0.00000 0.00011 0.00011 2.08849 A61 2.09507 -0.00005 0.00000 -0.00006 -0.00006 2.09501 A62 2.09973 -0.00005 0.00000 -0.00005 -0.00005 2.09968 A63 2.10638 -0.00001 0.00000 -0.00001 -0.00001 2.10637 A64 2.08513 -0.00001 0.00000 -0.00001 -0.00001 2.08512 A65 2.09167 0.00002 0.00000 0.00003 0.00003 2.09170 A66 2.09907 -0.00001 0.00000 -0.00001 -0.00001 2.09906 A67 2.13975 0.00001 0.00000 0.00002 0.00002 2.13977 A68 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A69 2.09307 0.00000 0.00000 0.00001 0.00001 2.09307 A70 2.08858 0.00000 0.00000 -0.00001 -0.00001 2.08857 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13783 0.00000 0.00000 0.00000 0.00000 2.13783 A75 2.06240 0.00000 0.00000 0.00000 0.00000 2.06240 A76 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A79 2.11863 0.00000 0.00000 0.00000 0.00000 2.11863 A80 2.08311 0.00000 0.00000 0.00000 0.00000 2.08311 A81 2.08395 0.00001 0.00000 0.00001 0.00001 2.08396 A82 2.05154 -0.00001 0.00000 -0.00001 -0.00001 2.05153 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14087 0.00003 0.00000 0.00003 0.00003 3.14090 A85 3.14346 -0.00009 0.00000 -0.00011 -0.00011 3.14335 D1 0.00103 -0.00002 0.00000 -0.00002 -0.00002 0.00100 D2 3.12274 0.00008 0.00000 0.00009 0.00009 3.12283 D3 0.00721 0.00003 0.00000 0.00003 0.00003 0.00725 D4 -3.11429 0.00001 0.00000 0.00001 0.00001 -3.11428 D5 1.25216 -0.00001 0.00000 -0.00002 -0.00002 1.25214 D6 -0.86189 -0.00002 0.00000 -0.00003 -0.00003 -0.86191 D7 -2.96158 -0.00005 0.00000 -0.00006 -0.00006 -2.96164 D8 0.00571 0.00000 0.00000 0.00000 0.00000 0.00571 D9 3.08387 0.00002 0.00000 0.00002 0.00002 3.08389 D10 -0.00680 -0.00001 0.00000 -0.00001 -0.00001 -0.00681 D11 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D12 -3.07811 -0.00003 0.00000 -0.00003 -0.00003 -3.07814 D13 0.07070 -0.00002 0.00000 -0.00003 -0.00003 0.07067 D14 -1.58692 -0.00002 0.00000 -0.00002 -0.00002 -1.58695 D15 2.55473 -0.00002 0.00000 -0.00003 -0.00003 2.55470 D16 0.51027 -0.00001 0.00000 -0.00002 -0.00002 0.51026 D17 1.47743 0.00000 0.00000 0.00000 0.00000 1.47743 D18 -0.66411 0.00000 0.00000 0.00000 0.00000 -0.66411 D19 -2.70856 0.00001 0.00000 0.00001 0.00001 -2.70855 D20 -0.00300 0.00001 0.00000 0.00002 0.00002 -0.00298 D21 3.13169 0.00000 0.00000 0.00000 0.00000 3.13170 D22 -0.00088 -0.00002 0.00000 -0.00002 -0.00002 -0.00090 D23 -3.13545 -0.00001 0.00000 -0.00001 -0.00001 -3.13545 D24 0.00456 0.00001 0.00000 0.00002 0.00002 0.00458 D25 3.13860 0.00001 0.00000 0.00001 0.00001 3.13861 D26 -0.00899 0.00001 0.00000 0.00001 0.00001 -0.00898 D27 -3.13059 -0.00009 0.00000 -0.00011 -0.00011 -3.13069 D28 0.01493 0.00001 0.00000 0.00002 0.00002 0.01495 D29 -3.13750 0.00004 0.00000 0.00005 0.00005 -3.13746 D30 0.94571 -0.00001 0.00000 -0.00001 -0.00001 0.94570 D31 3.06815 0.00001 0.00000 0.00002 0.00002 3.06816 D32 -1.09899 0.00000 0.00000 0.00000 0.00000 -1.09899 D33 3.07063 0.00000 0.00000 0.00000 0.00000 3.07063 D34 -1.09012 0.00002 0.00000 0.00003 0.00003 -1.09009 D35 1.02593 0.00001 0.00000 0.00001 0.00001 1.02594 D36 -1.11708 -0.00001 0.00000 -0.00001 -0.00001 -1.11709 D37 1.00536 0.00001 0.00000 0.00001 0.00001 1.00538 D38 3.12141 0.00000 0.00000 0.00000 0.00000 3.12141 D39 -1.03895 -0.00003 0.00000 -0.00003 -0.00003 -1.03898 D40 1.09235 0.00000 0.00000 0.00000 0.00000 1.09234 D41 -3.12725 -0.00003 0.00000 -0.00003 -0.00003 -3.12728 D42 3.13100 -0.00005 0.00000 -0.00006 -0.00006 3.13094 D43 -1.02090 -0.00002 0.00000 -0.00002 -0.00002 -1.02092 D44 1.04270 -0.00005 0.00000 -0.00005 -0.00005 1.04265 D45 1.02583 0.00000 0.00000 -0.00001 -0.00001 1.02583 D46 -3.12606 0.00002 0.00000 0.00003 0.00003 -3.12603 D47 -1.06247 0.00000 0.00000 0.00000 0.00000 -1.06247 D48 -0.02638 -0.00002 0.00000 -0.00002 -0.00002 -0.02641 D49 -3.13758 -0.00001 0.00000 -0.00001 -0.00001 -3.13758 D50 2.04643 -0.00003 0.00000 -0.00003 -0.00003 2.04640 D51 -1.06476 -0.00001 0.00000 -0.00001 -0.00001 -1.06477 D52 -2.12767 -0.00005 0.00000 -0.00006 -0.00006 -2.12772 D53 1.04433 -0.00003 0.00000 -0.00004 -0.00004 1.04429 D54 1.00568 0.00000 0.00000 0.00000 0.00000 1.00568 D55 3.10243 0.00000 0.00000 0.00001 0.00001 3.10243 D56 -1.08970 0.00001 0.00000 0.00001 0.00001 -1.08969 D57 -1.13326 0.00000 0.00000 0.00000 0.00000 -1.13325 D58 0.96349 0.00001 0.00000 0.00001 0.00001 0.96350 D59 3.05455 0.00001 0.00000 0.00001 0.00001 3.05456 D60 3.08357 -0.00001 0.00000 -0.00002 -0.00002 3.08356 D61 -1.10287 -0.00001 0.00000 -0.00001 -0.00001 -1.10288 D62 0.98819 -0.00001 0.00000 -0.00001 -0.00001 0.98818 D63 2.37965 -0.00010 0.00000 -0.00011 -0.00011 2.37954 D64 -0.78375 0.00001 0.00000 0.00001 0.00001 -0.78374 D65 -1.75483 -0.00009 0.00000 -0.00010 -0.00010 -1.75493 D66 1.36495 0.00002 0.00000 0.00002 0.00002 1.36498 D67 0.31918 -0.00006 0.00000 -0.00007 -0.00007 0.31911 D68 -2.84421 0.00004 0.00000 0.00005 0.00005 -2.84416 D69 -0.01386 -0.00003 0.00000 -0.00003 -0.00003 -0.01389 D70 3.13950 -0.00006 0.00000 -0.00007 -0.00007 3.13943 D71 3.10562 -0.00001 0.00000 -0.00001 -0.00001 3.10562 D72 -0.02420 -0.00003 0.00000 -0.00004 -0.00004 -0.02424 D73 2.84865 -0.00008 0.00000 -0.00010 -0.00010 2.84855 D74 -0.29119 -0.00009 0.00000 -0.00010 -0.00010 -0.29129 D75 -0.30525 -0.00006 0.00000 -0.00006 -0.00006 -0.30531 D76 2.83809 -0.00006 0.00000 -0.00007 -0.00007 2.83802 D77 3.13037 0.00004 0.00000 0.00004 0.00004 3.13041 D78 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D79 -0.01296 0.00004 0.00000 0.00005 0.00005 -0.01292 D80 3.11107 0.00000 0.00000 0.00001 0.00001 3.11108 D81 -3.13600 0.00002 0.00000 0.00002 0.00002 -3.13598 D82 0.00222 -0.00006 0.00000 -0.00007 -0.00007 0.00214 D83 0.00731 0.00002 0.00000 0.00002 0.00002 0.00733 D84 -3.13766 -0.00007 0.00000 -0.00008 -0.00008 -3.13774 D85 0.00953 -0.00007 0.00000 -0.00008 -0.00008 0.00945 D86 3.13995 -0.00002 0.00000 -0.00002 -0.00002 3.13994 D87 -3.11474 -0.00003 0.00000 -0.00004 -0.00004 -3.11478 D88 0.01568 0.00002 0.00000 0.00002 0.00002 0.01570 D89 3.13668 0.00006 0.00000 0.00007 0.00007 3.13675 D90 -0.00037 0.00004 0.00000 0.00005 0.00005 -0.00033 D91 0.00623 0.00001 0.00000 0.00001 0.00001 0.00624 D92 -3.13082 -0.00001 0.00000 -0.00002 -0.00002 -3.13084 D93 3.14094 0.00000 0.00000 0.00000 0.00000 3.14093 D94 0.00066 0.00003 0.00000 0.00004 0.00004 0.00070 D95 -0.00520 0.00002 0.00000 0.00002 0.00002 -0.00518 D96 3.13771 0.00005 0.00000 0.00006 0.00006 3.13777 D97 0.00167 -0.00005 0.00000 -0.00005 -0.00005 0.00161 D98 -3.13654 0.00004 0.00000 0.00005 0.00005 -3.13649 D99 -3.14125 -0.00008 0.00000 -0.00009 -0.00009 -3.14134 D100 0.00373 0.00001 0.00000 0.00001 0.00001 0.00374 D101 -3.11207 0.00004 0.00000 0.00005 0.00005 -3.11202 D102 0.02539 0.00000 0.00000 0.00000 0.00000 0.02539 D103 0.00075 0.00003 0.00000 0.00003 0.00003 0.00078 D104 3.13821 -0.00002 0.00000 -0.00002 -0.00002 3.13819 D105 -0.02088 -0.00003 0.00000 -0.00004 -0.00004 -0.02091 D106 3.11067 -0.00003 0.00000 -0.00004 -0.00004 3.11063 D107 -3.13297 -0.00002 0.00000 -0.00002 -0.00002 -3.13299 D108 -0.00143 -0.00002 0.00000 -0.00002 -0.00002 -0.00145 D109 3.14106 -0.00005 0.00000 -0.00006 -0.00006 3.14100 D110 0.00041 -0.00002 0.00000 -0.00002 -0.00002 0.00039 D111 0.00363 0.00000 0.00000 0.00000 0.00000 0.00363 D112 -3.13702 0.00003 0.00000 0.00003 0.00003 -3.13698 D113 3.14159 0.00003 0.00000 0.00003 0.00003 -3.14156 D114 -0.00036 0.00002 0.00000 0.00002 0.00002 -0.00034 D115 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D116 3.14028 -0.00001 0.00000 -0.00001 -0.00001 3.14027 D117 0.00030 0.00001 0.00000 0.00001 0.00001 0.00031 D118 3.14100 0.00001 0.00000 0.00001 0.00001 3.14101 D119 -3.14093 0.00002 0.00000 0.00002 0.00002 -3.14091 D120 -0.00023 0.00001 0.00000 0.00002 0.00002 -0.00021 D121 3.13263 0.00000 0.00000 0.00000 0.00000 3.13263 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00809 0.00000 0.00000 0.00000 0.00000 -0.00809 D124 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 Item Value Threshold Converged? Maximum Force 0.043389 0.000002 NO RMS Force 0.002692 0.000001 NO Maximum Displacement 0.033128 0.000006 NO RMS Displacement 0.003124 0.000004 NO Predicted change in Energy=-2.161786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995060 7.920091 6.672347 2 9 0 -2.007918 10.820498 2.840660 3 9 0 2.393842 9.461830 -0.014376 4 8 0 1.073460 8.395421 4.463532 5 7 0 1.124454 11.165857 5.086341 6 7 0 2.152815 10.899027 5.922884 7 7 0 2.719348 12.533150 4.465705 8 7 0 -0.509531 7.365640 6.488425 9 7 0 3.793017 4.283392 11.991789 10 6 0 3.080163 11.743721 5.512006 11 6 0 1.482818 12.135148 4.226054 12 6 0 -0.100823 10.398172 5.143462 13 6 0 -0.063897 9.171756 4.190496 14 6 0 -1.364495 8.322462 4.371956 15 6 0 -1.374044 7.106123 3.434697 16 6 0 -1.497514 7.863061 5.800478 17 6 0 -2.211591 7.229462 8.036714 18 6 0 -0.891114 7.008769 7.765345 19 6 0 2.996316 4.749754 11.274238 20 6 0 0.109465 6.432284 8.682726 21 6 0 -0.120893 6.378488 10.062749 22 6 0 0.819169 5.823118 10.915746 23 6 0 2.016550 5.320784 10.393680 24 6 0 2.263131 5.378575 9.017902 25 6 0 1.312631 5.930462 8.173194 26 6 0 0.058788 9.655243 2.748133 27 6 0 1.180204 9.324806 1.989476 28 6 0 1.300729 9.796689 0.692520 29 6 0 0.339525 10.599105 0.100481 30 6 0 -0.784624 10.935629 0.846296 31 6 0 -0.903549 10.462548 2.141734 32 1 0 4.049148 11.796650 5.987703 33 1 0 0.820156 12.515222 3.461920 34 1 0 0.913403 7.956365 5.317824 35 1 0 -2.219453 8.959957 4.135913 36 1 0 -2.761638 7.011184 8.939839 37 1 0 -1.033742 6.787099 10.481960 38 1 0 0.634826 5.786208 11.983208 39 1 0 3.192934 4.991966 8.616620 40 1 0 1.498507 5.972420 7.106560 41 1 0 1.953765 8.703453 2.420106 42 1 0 0.468559 10.950466 -0.915953 43 1 0 -1.568287 11.560581 0.435092 44 1 0 -0.939285 11.050525 4.897482 45 1 0 -0.209052 10.062825 6.175299 46 1 0 -0.493737 6.485699 3.615053 47 1 0 -2.269739 6.503849 3.603161 48 1 0 -1.367097 7.427473 2.390782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905979 0.000000 3 F 8.725222 5.419659 0.000000 4 O 4.653779 4.243772 4.788769 0.000000 5 N 5.479125 3.869640 5.525611 2.840037 0.000000 6 N 5.994696 5.178607 6.113484 3.092371 1.352231 7 N 7.668380 5.284032 5.441515 4.453061 2.190517 8 N 2.553253 5.242842 7.423612 2.768844 4.367768 9 N 9.359489 12.654160 13.149978 8.998857 10.108153 10 C 7.271511 5.820395 6.018219 4.041939 2.083246 11 C 6.618342 3.979052 5.094884 3.769552 1.344635 12 C 4.105482 3.019646 5.805462 2.419143 1.447035 13 C 4.039551 2.884376 4.879096 1.403861 2.488203 14 C 2.848235 2.999839 5.887544 2.440765 3.845791 15 C 3.711148 3.814611 5.625160 2.951451 5.044984 16 C 1.733797 4.215147 7.177134 2.946309 4.277052 17 C 1.718223 6.319493 9.540102 4.991858 5.943829 18 C 2.540029 6.326851 8.793891 4.084645 5.340502 19 C 8.192987 11.533496 12.247427 7.960778 9.108255 20 C 3.986636 7.607198 9.488737 4.752346 6.030829 21 C 4.704488 8.686247 10.834175 6.070068 7.016725 22 C 6.078822 9.908241 11.627012 6.950717 7.913281 23 C 6.761727 10.173067 11.207954 6.746070 7.945348 24 C 6.293608 9.274411 9.913229 5.590971 7.088469 25 C 4.976683 7.960805 8.981976 4.460361 6.080579 26 C 5.266517 2.374374 3.622340 2.357818 2.980741 27 C 6.429256 3.622945 2.346725 2.645015 3.603214 28 C 7.598273 4.075516 1.344147 4.029359 4.605579 29 C 7.841301 3.614981 2.350916 4.942783 5.078989 30 C 6.922598 2.342476 3.607698 4.794740 4.655703 31 C 5.600443 1.355086 4.064854 3.684063 3.643920 32 H 8.069530 6.895273 6.649540 4.769295 3.124769 33 H 6.780704 3.355005 4.887159 4.247370 2.133572 34 H 4.136681 4.782646 5.735022 0.973756 3.224743 35 H 2.848927 2.276848 6.225695 3.356979 4.117163 36 H 2.454000 7.230418 10.618974 6.054866 6.871133 37 H 4.432109 8.695215 11.361144 6.576357 7.276265 38 H 6.777520 10.766352 12.670689 7.971569 8.760544 39 H 7.116557 9.715058 9.752555 5.772678 7.406646 40 H 4.916717 7.348249 7.980310 3.610705 5.585068 41 H 6.571612 4.511504 2.587568 2.246200 3.722902 42 H 8.874803 4.501330 2.595303 5.986069 6.041864 43 H 7.361535 2.554948 4.506135 5.764148 5.388950 44 H 4.144391 2.329250 6.144920 3.359915 2.075570 45 H 3.549677 3.863910 6.741539 2.712051 2.044688 46 H 4.202516 4.656491 5.510738 2.612099 5.165957 47 H 3.457128 4.391289 6.601911 3.936402 5.954385 48 H 4.607031 3.482192 4.905921 3.345076 5.239216 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 4.460129 6.420297 0.000000 9 N 9.126253 11.218432 7.635390 0.000000 10 C 1.319963 1.359460 5.745163 9.907182 0.000000 11 C 2.203661 1.320926 5.642338 11.282452 2.087678 12 C 2.436646 3.601507 3.342487 9.972568 3.473471 13 C 3.301279 4.372775 2.956539 9.981586 4.271592 14 C 4.627693 5.866554 2.475059 10.048676 5.723610 15 C 5.745949 6.875424 3.184335 10.387019 6.757402 16 C 4.749419 6.432206 1.302617 8.895847 6.008150 17 C 6.081285 8.074365 2.304941 7.770281 7.399686 18 C 5.272028 7.378472 1.379670 6.872524 6.577868 19 C 8.195246 10.344762 6.483658 1.169233 9.062336 20 C 5.634164 7.862272 2.463588 5.397795 6.862207 21 C 6.537852 8.790549 3.728445 4.840384 7.729279 22 C 7.243765 9.499381 4.872986 3.517442 8.328628 23 C 7.150061 9.362320 5.080702 2.604990 8.137330 24 C 6.329826 8.492266 4.246684 3.519089 7.312588 25 C 5.518736 7.701936 2.866785 4.842191 6.633256 26 C 4.001374 4.279134 4.422110 11.324595 4.596677 27 C 4.346935 4.335222 5.189805 11.501692 4.676453 28 C 5.412754 4.872127 6.540608 12.817232 5.494065 29 C 6.105600 5.334723 7.209856 13.900290 6.172993 30 C 5.865291 5.284886 6.682374 13.763323 6.112155 31 C 4.881492 4.776360 5.351618 12.540466 5.373090 32 H 2.099049 2.151111 6.376999 9.621003 1.080750 33 H 3.231781 2.148217 6.119314 12.221277 3.147332 34 H 3.249846 4.993446 1.934943 8.144000 4.367679 35 H 5.105878 6.104771 3.316624 10.942342 6.142386 36 H 6.954796 8.975031 3.347694 7.727791 8.262783 37 H 6.917172 9.126780 4.069131 5.643203 8.135893 38 H 8.072963 10.314035 5.830677 3.497527 9.129518 39 H 6.575062 8.621128 4.885876 3.500563 7.432197 40 H 5.108881 7.176890 2.520985 5.655357 6.192911 41 H 4.138795 4.408761 4.940525 10.702192 4.480161 42 H 7.043370 6.044268 8.284471 14.903413 6.983436 43 H 6.663341 5.964524 7.440520 14.671684 6.885977 44 H 3.261209 3.971172 4.036603 10.886595 4.124818 45 H 2.518207 4.195325 2.731876 9.124142 3.752907 46 H 5.639839 6.900666 3.005131 9.664167 6.634605 47 H 6.652646 7.873211 3.487946 10.585676 7.727963 48 H 6.075954 6.860924 4.186875 11.344222 6.939032 11 12 13 14 15 11 C 0.000000 12 C 2.523221 0.000000 13 C 3.342944 1.553577 0.000000 14 C 4.760782 2.549639 1.563901 0.000000 15 C 5.837722 3.921550 2.560188 1.535587 0.000000 16 C 5.441683 2.968030 2.521901 1.506460 2.486991 17 C 7.227416 4.781942 4.814405 3.916973 4.679237 18 C 6.666475 4.357394 4.259384 3.669465 4.358579 19 C 10.320447 8.892880 8.893729 8.911926 9.279597 20 C 7.366864 5.319669 5.264494 4.932350 5.495149 21 C 8.353325 6.352767 6.502996 6.140905 6.784609 22 C 9.221395 7.422720 7.564534 7.337323 7.900784 23 C 9.206521 7.604467 7.591952 7.530120 7.944243 24 C 8.319974 6.767268 6.565602 6.588700 6.883722 25 C 7.355747 5.580105 5.316268 5.228584 5.572590 26 C 3.219012 2.512970 1.526179 2.537487 3.003730 27 C 3.604424 3.569422 2.532923 3.627175 3.679049 28 C 4.241156 4.704998 3.806387 4.776506 4.681142 29 C 4.548285 5.066156 4.350667 5.131499 5.123889 30 C 4.242983 4.384299 3.848944 4.426643 4.659651 31 C 3.582837 3.107874 2.562925 3.125112 3.627494 32 H 3.131140 4.459904 5.199726 6.632356 7.611169 33 H 1.080499 2.856167 3.534280 4.814572 5.837260 34 H 4.356422 2.649807 1.924359 2.493494 3.082449 35 H 4.878194 2.751765 2.166625 1.092277 2.154791 36 H 8.154151 5.741437 5.873852 4.953485 5.678117 37 H 8.606454 6.512276 6.797772 6.308636 7.062683 38 H 10.059899 8.282120 8.525052 8.268073 8.880021 39 H 8.557255 7.220715 6.904214 7.062545 7.223522 40 H 6.802703 5.098910 4.602204 4.604079 4.797854 41 H 3.906375 3.809209 2.724802 3.868555 3.828207 42 H 5.373307 6.111115 5.433520 6.182917 6.091167 43 H 4.900077 5.066892 4.698163 5.101553 5.373785 44 H 2.737481 1.090453 2.189955 2.810570 4.229310 45 H 3.310061 1.090348 2.180486 2.759703 4.196450 46 H 6.016341 4.218750 2.780432 2.169060 1.091967 47 H 6.795676 4.716193 3.511187 2.172066 1.092422 48 H 5.801072 4.243318 2.824859 2.173951 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431482 0.000000 18 C 2.226711 1.366019 0.000000 19 C 7.736229 6.614590 5.703296 0.000000 20 C 3.596784 2.537740 1.474815 4.228564 0.000000 21 C 4.718686 3.033149 2.503709 3.719875 1.400151 22 C 5.974476 4.410457 3.775693 2.453690 2.420980 23 C 6.317383 5.203414 4.267545 1.435758 2.792807 24 C 5.537774 4.940814 3.765061 2.454390 2.420935 25 C 4.154713 3.758480 2.487083 3.720932 1.399664 26 C 3.866627 6.245649 5.751397 10.265835 6.753476 27 C 4.881661 7.243192 6.558586 10.508862 7.369719 28 C 6.136800 8.536055 7.912113 11.845646 8.751098 29 C 6.584119 8.991468 8.553078 12.888999 9.543074 30 C 5.873058 8.214257 7.956432 12.700494 9.082353 31 C 4.527310 6.849424 6.599526 11.456334 7.749439 32 H 6.802472 8.015890 7.105632 8.872128 7.180576 33 H 5.699390 7.619678 7.195064 11.228112 8.047610 34 H 2.460525 4.205513 3.185056 7.078118 3.780438 35 H 2.120177 4.267426 4.329480 9.792127 5.699693 36 H 3.489884 1.079736 2.208687 6.611922 2.940146 37 H 4.825873 2.749952 2.729372 4.584741 2.161031 38 H 6.861949 5.075420 4.649034 2.674604 3.403910 39 H 6.178523 5.878058 4.633747 2.675866 3.403920 40 H 3.775780 4.026185 2.686690 4.594332 2.150630 41 H 4.903519 7.146267 6.287835 9.752657 6.912313 42 H 7.649050 10.058793 9.630713 13.908241 10.614969 43 H 6.516443 8.772519 8.655066 13.590808 9.855848 44 H 3.359605 5.106276 4.956082 9.790387 6.062680 45 H 2.576739 3.937381 3.510087 8.031332 4.423739 46 H 2.771422 4.801593 4.201956 8.594015 5.103726 47 H 2.696664 4.492916 4.413540 9.468559 5.609609 48 H 3.439880 5.712174 5.411821 10.253065 6.539052 21 22 23 24 25 21 C 0.000000 22 C 1.385553 0.000000 23 C 2.407678 1.399505 0.000000 24 C 2.788387 2.425790 1.398895 0.000000 25 C 2.413739 2.788659 2.407855 1.386203 0.000000 26 C 8.017046 9.053909 9.004152 7.903102 6.699061 27 C 8.692030 9.595336 9.346781 8.132911 7.055316 28 C 10.075034 10.978867 10.707877 9.474066 8.420709 29 C 10.829238 11.832585 11.688585 10.510689 9.376133 30 C 10.302965 11.406303 11.424780 10.341412 9.117764 31 C 8.946205 10.073498 10.151814 9.119009 7.863191 32 H 7.959380 8.390557 8.092028 7.318719 6.832061 33 H 9.061790 10.017174 10.061838 9.158758 8.111579 34 H 5.106250 5.991357 5.824735 4.707159 3.523750 35 H 6.796714 8.064684 8.387309 7.533503 6.160609 36 H 2.938497 4.258860 5.272777 5.283919 4.284317 37 H 1.084433 2.133239 3.385581 3.872567 3.401425 38 H 2.147107 1.083891 2.156937 3.407430 3.872523 39 H 3.872361 3.407573 2.156373 1.083987 2.147775 40 H 3.395055 3.872169 3.390893 2.142552 1.083521 41 H 8.253464 9.042098 8.661655 7.394690 6.418611 42 H 11.907239 12.899680 12.727820 11.530305 10.417558 43 H 11.029090 12.184521 12.286562 11.249960 9.993806 44 H 7.012680 8.163176 8.472017 7.707421 6.482011 45 H 5.356713 6.442375 6.725696 6.011179 4.835652 46 H 6.459357 7.447339 7.321772 6.165778 4.934360 47 H 6.808784 7.967349 8.116838 7.150704 5.835012 48 H 7.842989 8.945878 8.940558 7.829128 6.546624 26 27 28 29 30 26 C 0.000000 27 C 1.393673 0.000000 28 C 2.405820 1.385386 0.000000 29 C 2.824845 2.428761 1.385025 0.000000 30 C 2.442890 2.786065 2.381077 1.390396 0.000000 31 C 1.394830 2.379005 2.720741 2.393866 1.384236 32 H 5.568071 5.506966 6.292266 7.060793 7.109204 33 H 3.044446 3.532206 3.910364 3.898947 3.451365 34 H 3.196852 3.608561 4.993020 5.876570 5.635057 35 H 2.756762 4.037075 4.994873 5.051722 4.096779 36 H 7.299525 8.318564 9.606254 10.031183 9.209521 37 H 8.320574 9.135852 10.504309 11.144162 10.493730 38 H 10.029350 10.615733 12.000292 12.823821 12.351606 39 H 8.124542 8.169677 9.458180 10.588039 10.560589 40 H 5.884884 6.125713 7.470211 8.475529 8.308853 41 H 2.145797 1.081627 2.146200 3.402929 3.867591 42 H 3.907818 3.404516 2.147299 1.083163 2.162454 43 H 3.409962 3.868980 3.377697 2.162441 1.083412 44 H 2.750029 3.990844 4.926608 4.985013 4.055765 45 H 3.461695 4.471669 5.693078 6.123068 5.430594 46 H 3.332093 3.674930 4.766966 5.474180 5.249048 47 H 4.010536 4.739608 5.662409 5.987333 5.426467 48 H 2.669046 3.201510 3.951529 4.268172 3.877096 31 32 33 34 35 31 C 0.000000 32 H 6.410968 0.000000 33 H 2.987895 4.162009 0.000000 34 H 4.435066 5.002941 4.923033 0.000000 35 H 2.822434 7.125399 4.725823 3.495554 0.000000 36 H 7.847206 8.831907 8.551683 5.245787 5.212426 37 H 9.115110 8.433843 9.248205 5.641530 6.811720 38 H 11.004061 9.150360 10.859389 7.015307 8.933064 39 H 9.414488 7.344932 9.423396 4.986581 8.069425 40 H 7.112005 6.455948 7.520094 2.734586 5.619016 41 H 3.366919 5.165873 4.110964 3.168164 4.519462 42 H 3.386767 7.822858 4.662387 6.929827 6.058786 43 H 2.135458 7.902075 3.972113 6.556693 4.569829 44 H 2.818003 5.160402 2.702186 3.630835 2.566962 45 H 4.112390 4.601479 3.799467 2.536206 3.068733 46 H 4.260744 7.380614 6.172918 2.653739 3.061265 47 H 4.435487 8.580683 6.760474 3.896443 2.513727 48 H 3.080355 7.833471 5.640621 3.748063 2.473965 36 37 38 39 40 36 H 0.000000 37 H 2.326794 0.000000 38 H 4.722142 2.457570 0.000000 39 H 6.295922 4.956489 4.302168 0.000000 40 H 4.752764 4.297593 4.956038 2.472379 0.000000 41 H 8.222269 8.808581 10.084783 7.328538 5.443221 42 H 11.094537 12.227140 13.895523 11.567018 9.497497 43 H 9.718633 11.136041 13.097942 11.521863 9.227202 44 H 5.998157 7.026529 8.966514 8.222734 6.050619 45 H 4.844676 5.473373 7.261776 6.576258 4.529284 46 H 5.811441 6.894697 8.472837 6.390497 4.052544 47 H 5.383260 6.994697 8.898129 7.567124 5.172611 48 H 6.708814 8.123322 9.935597 8.092382 5.706788 41 42 43 44 45 41 H 0.000000 42 H 4.287679 0.000000 43 H 4.950587 2.519187 0.000000 44 H 4.473910 5.982312 4.535276 0.000000 45 H 4.541712 7.178643 6.086113 1.772458 0.000000 46 H 3.512349 6.433520 6.084508 4.762433 4.408144 47 H 4.906716 6.906017 6.008264 4.910971 4.850633 48 H 3.557683 5.168715 4.576875 4.426406 4.754863 46 47 48 46 H 0.000000 47 H 1.776135 0.000000 48 H 1.774411 1.771357 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320220 0.0729531 0.0654649 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.9654725364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.9230285695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000801 -0.000230 0.000346 Rot= 1.000000 0.000000 -0.000012 -0.000022 Ang= 0.00 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2996 2529. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3653 3503. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99437829 A.U. after 11 cycles NFock= 11 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 0.000032842 0.000110819 0.000057255 2 9 -0.000011894 -0.000015524 -0.000007868 3 9 0.000017590 0.000035154 0.000015037 4 8 -0.000029098 -0.000039831 -0.000024027 5 7 0.000034767 -0.000065366 -0.000067330 6 7 -0.000012189 0.000020768 0.000025442 7 7 -0.000015040 0.000028168 0.000028419 8 7 0.000020368 0.000040917 0.000017469 9 7 -0.015203519 0.008937402 -0.013705816 10 6 0.000006806 -0.000011562 -0.000009605 11 6 -0.000000253 0.000010707 0.000007629 12 6 -0.000005073 0.000070717 -0.000026430 13 6 0.000038503 -0.000039633 0.000062545 14 6 0.000009932 0.000079113 0.000014409 15 6 -0.000003908 0.000018741 -0.000011437 16 6 -0.000054278 -0.000251049 -0.000082550 17 6 -0.000015569 -0.000025004 -0.000005079 18 6 0.000016124 0.000004095 -0.000011334 19 6 0.014881896 -0.008817365 0.013431209 20 6 -0.000028359 0.000045797 -0.000011026 21 6 -0.000024377 -0.000135802 0.000054585 22 6 -0.000122157 0.000209646 0.000104070 23 6 0.000347790 -0.000189303 0.000310131 24 6 0.000070928 0.000054377 -0.000213175 25 6 0.000130472 0.000103564 0.000034467 26 6 -0.000009833 0.000025220 0.000005989 27 6 -0.000034666 -0.000057006 -0.000027463 28 6 -0.000015694 -0.000031268 -0.000012910 29 6 -0.000000238 0.000004525 0.000000598 30 6 0.000015334 0.000023774 0.000009459 31 6 -0.000000475 -0.000005935 -0.000001150 32 1 0.000003762 -0.000006436 -0.000004373 33 1 0.000007170 -0.000013671 -0.000011466 34 1 0.000023171 0.000043743 0.000020602 35 1 0.000005865 0.000017238 0.000024992 36 1 -0.000008264 -0.000024204 -0.000008148 37 1 0.000004837 -0.000013104 0.000004958 38 1 -0.000001671 -0.000005182 -0.000007936 39 1 -0.000044045 -0.000077932 -0.000010165 40 1 -0.000035203 -0.000092309 -0.000005932 41 1 0.000012224 0.000022928 0.000010197 42 1 0.000004898 0.000010812 0.000004594 43 1 -0.000004918 -0.000005532 -0.000000818 44 1 -0.000014462 -0.000009467 0.000025825 45 1 0.000001094 0.000006260 0.000003571 46 1 0.000003221 0.000004307 -0.000006406 47 1 -0.000001750 0.000001662 -0.000002547 48 1 0.000007336 0.000002030 0.000001537 ------------------------------------------------------------------- Cartesian Forces: Max 0.015203519 RMS 0.002607525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022335412 RMS 0.001385750 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313486 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27640 0.00001 0.00000 0.00002 0.00002 3.27642 R2 3.24697 -0.00002 0.00000 -0.00004 -0.00004 3.24693 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R5 2.65291 -0.00001 0.00000 -0.00002 -0.00002 2.65290 R6 1.84013 -0.00001 0.00000 -0.00001 -0.00001 1.84012 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73450 0.00000 0.00000 -0.00001 -0.00001 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46159 -0.00001 0.00000 -0.00002 -0.00002 2.46157 R14 2.60720 -0.00001 0.00000 -0.00002 -0.00002 2.60718 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93583 0.00001 0.00000 0.00002 0.00002 2.93585 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 R21 2.95534 0.00000 0.00000 0.00000 0.00000 2.95534 R22 2.88406 0.00001 0.00000 0.00001 0.00001 2.88407 R23 2.90184 -0.00001 0.00000 -0.00001 -0.00001 2.90183 R24 2.84680 0.00000 0.00000 0.00000 0.00000 2.84680 R25 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58140 0.00000 0.00000 0.00000 0.00000 2.58140 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78700 -0.00003 0.00000 -0.00007 -0.00007 2.78692 R32 2.71319 -0.00044 0.00000 -0.00097 -0.00097 2.71221 R33 2.64590 0.00006 0.00000 0.00013 0.00013 2.64603 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64511 R35 2.61832 -0.00008 0.00000 -0.00017 -0.00017 2.61815 R36 2.04928 -0.00001 0.00000 -0.00001 -0.00001 2.04927 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04826 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64353 0.00016 0.00000 0.00035 0.00035 2.64388 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61938 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04756 0.00000 0.00000 -0.00001 -0.00001 2.04755 R43 2.63366 0.00000 0.00000 0.00000 0.00000 2.63366 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61583 0.00000 0.00000 0.00000 0.00000 2.61583 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56304 0.00000 0.00000 0.00001 0.00001 1.56304 A2 1.86168 0.00000 0.00000 0.00000 0.00000 1.86169 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11162 -0.00001 0.00000 -0.00001 -0.00001 2.11161 A5 2.25668 0.00001 0.00000 0.00002 0.00002 2.25670 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78556 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95821 -0.00001 0.00000 -0.00003 -0.00003 1.95818 A9 2.00945 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15111 0.00000 0.00000 0.00000 0.00000 2.15111 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20984 0.00000 0.00000 0.00000 0.00000 2.20984 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90159 0.00001 0.00000 0.00002 0.00002 1.90161 A17 1.85936 -0.00001 0.00000 -0.00001 -0.00001 1.85935 A18 1.93068 0.00000 0.00000 -0.00001 -0.00001 1.93067 A19 1.91777 0.00001 0.00000 0.00002 0.00002 1.91779 A20 1.89773 -0.00001 0.00000 -0.00002 -0.00002 1.89771 A21 1.91400 0.00001 0.00000 0.00002 0.00002 1.91402 A22 1.92931 0.00002 0.00000 0.00005 0.00005 1.92936 A23 1.86907 0.00000 0.00000 0.00001 0.00001 1.86908 A24 1.91533 0.00000 0.00000 -0.00001 -0.00001 1.91532 A25 1.90873 -0.00003 0.00000 -0.00007 -0.00007 1.90866 A26 1.92682 0.00000 0.00000 0.00001 0.00001 1.92683 A27 1.94390 0.00000 0.00000 0.00000 0.00000 1.94391 A28 1.92737 0.00000 0.00000 -0.00001 -0.00001 1.92737 A29 1.88486 -0.00002 0.00000 -0.00005 -0.00005 1.88481 A30 1.91418 0.00002 0.00000 0.00004 0.00004 1.91423 A31 1.90237 0.00001 0.00000 0.00002 0.00002 1.90239 A32 1.88998 -0.00001 0.00000 -0.00002 -0.00002 1.88996 A33 1.92221 0.00000 0.00000 0.00000 0.00000 1.92221 A34 1.92589 0.00001 0.00000 0.00001 0.00001 1.92590 A35 1.92864 0.00000 0.00000 -0.00001 -0.00001 1.92863 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A37 1.89640 0.00000 0.00000 -0.00001 -0.00001 1.89639 A38 1.89104 0.00000 0.00000 0.00000 0.00000 1.89104 A39 1.98460 0.00000 0.00000 0.00000 0.00000 1.98460 A40 2.14491 0.00000 0.00000 -0.00001 -0.00001 2.14490 A41 2.15350 0.00000 0.00000 0.00001 0.00001 2.15351 A42 1.92620 -0.00001 0.00000 -0.00002 -0.00002 1.92618 A43 2.10964 0.00000 0.00000 0.00001 0.00001 2.10965 A44 2.24714 0.00001 0.00000 0.00002 0.00002 2.24715 A45 1.99262 0.00002 0.00000 0.00004 0.00004 1.99266 A46 2.08194 -0.00001 0.00000 -0.00002 -0.00002 2.08192 A47 2.20857 -0.00001 0.00000 -0.00002 -0.00002 2.20855 A48 2.11354 -0.00002 0.00000 -0.00005 -0.00005 2.11349 A49 2.09082 -0.00003 0.00000 -0.00006 -0.00006 2.09076 A50 2.07883 0.00005 0.00000 0.00011 0.00011 2.07893 A51 2.10663 0.00001 0.00000 0.00001 0.00001 2.10665 A52 2.10021 0.00001 0.00000 0.00001 0.00001 2.10023 A53 2.07621 -0.00001 0.00000 -0.00003 -0.00003 2.07618 A54 2.08829 -0.00005 0.00000 -0.00010 -0.00010 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09517 0.00003 0.00000 0.00006 0.00006 2.09523 A57 2.09188 -0.00002 0.00000 -0.00005 -0.00005 2.09183 A58 2.09360 -0.00002 0.00000 -0.00004 -0.00004 2.09357 A59 2.09769 0.00004 0.00000 0.00009 0.00009 2.09778 A60 2.08849 -0.00005 0.00000 -0.00011 -0.00011 2.08838 A61 2.09501 0.00003 0.00000 0.00006 0.00006 2.09507 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09973 A63 2.10637 0.00000 0.00000 0.00001 0.00001 2.10638 A64 2.08512 0.00001 0.00000 0.00001 0.00001 2.08513 A65 2.09170 -0.00001 0.00000 -0.00002 -0.00002 2.09167 A66 2.09906 -0.00001 0.00000 -0.00001 -0.00001 2.09905 A67 2.13977 0.00001 0.00000 0.00002 0.00002 2.13978 A68 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A69 2.09307 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08857 0.00000 0.00000 0.00000 0.00000 2.08857 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13783 0.00000 0.00000 0.00000 0.00000 2.13783 A75 2.06240 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08144 0.00000 0.00000 0.00000 0.00000 2.08144 A79 2.11863 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08311 0.00000 0.00000 0.00000 0.00000 2.08311 A81 2.08396 0.00000 0.00000 0.00001 0.00001 2.08396 A82 2.05153 0.00000 0.00000 -0.00001 -0.00001 2.05153 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14090 0.00000 0.00000 0.00001 0.00001 3.14091 A85 3.14335 -0.00006 0.00000 -0.00014 -0.00014 3.14321 D1 0.00100 -0.00002 0.00000 -0.00004 -0.00004 0.00097 D2 3.12283 0.00008 0.00000 0.00017 0.00017 3.12300 D3 0.00725 0.00002 0.00000 0.00005 0.00005 0.00730 D4 -3.11428 0.00001 0.00000 0.00002 0.00002 -3.11427 D5 1.25214 -0.00002 0.00000 -0.00004 -0.00004 1.25211 D6 -0.86191 -0.00003 0.00000 -0.00007 -0.00007 -0.86198 D7 -2.96164 -0.00005 0.00000 -0.00011 -0.00011 -2.96175 D8 0.00571 0.00000 0.00000 -0.00001 -0.00001 0.00570 D9 3.08389 0.00002 0.00000 0.00004 0.00004 3.08393 D10 -0.00681 -0.00001 0.00000 -0.00002 -0.00002 -0.00682 D11 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14118 D12 -3.07814 -0.00003 0.00000 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-3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D50 2.04640 -0.00003 0.00000 -0.00006 -0.00006 2.04634 D51 -1.06477 -0.00001 0.00000 -0.00002 -0.00002 -1.06479 D52 -2.12772 -0.00005 0.00000 -0.00011 -0.00011 -2.12784 D53 1.04429 -0.00003 0.00000 -0.00008 -0.00008 1.04421 D54 1.00568 0.00001 0.00000 0.00002 0.00002 1.00569 D55 3.10243 0.00001 0.00000 0.00003 0.00003 3.10246 D56 -1.08969 0.00001 0.00000 0.00003 0.00003 -1.08966 D57 -1.13325 0.00000 0.00000 -0.00001 -0.00001 -1.13326 D58 0.96350 0.00000 0.00000 0.00000 0.00000 0.96350 D59 3.05456 0.00000 0.00000 0.00001 0.00001 3.05457 D60 3.08356 -0.00001 0.00000 -0.00003 -0.00003 3.08352 D61 -1.10288 -0.00001 0.00000 -0.00002 -0.00002 -1.10290 D62 0.98818 -0.00001 0.00000 -0.00001 -0.00001 0.98817 D63 2.37954 -0.00010 0.00000 -0.00022 -0.00022 2.37932 D64 -0.78374 0.00000 0.00000 0.00001 0.00001 -0.78373 D65 -1.75493 -0.00008 0.00000 -0.00019 -0.00019 -1.75512 D66 1.36498 0.00002 0.00000 0.00004 0.00004 1.36502 D67 0.31911 -0.00007 0.00000 -0.00015 -0.00015 0.31896 D68 -2.84416 0.00004 0.00000 0.00008 0.00008 -2.84408 D69 -0.01389 -0.00003 0.00000 -0.00006 -0.00006 -0.01395 D70 3.13943 -0.00005 0.00000 -0.00011 -0.00011 3.13933 D71 3.10562 -0.00001 0.00000 -0.00002 -0.00002 3.10560 D72 -0.02424 -0.00003 0.00000 -0.00007 -0.00007 -0.02431 D73 2.84855 -0.00008 0.00000 -0.00017 -0.00017 2.84838 D74 -0.29129 -0.00008 0.00000 -0.00018 -0.00018 -0.29148 D75 -0.30531 -0.00005 0.00000 -0.00012 -0.00012 -0.30543 D76 2.83802 -0.00006 0.00000 -0.00013 -0.00013 2.83790 D77 3.13041 0.00003 0.00000 0.00007 0.00007 3.13048 D78 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02879 D79 -0.01292 0.00004 0.00000 0.00009 0.00009 -0.01283 D80 3.11108 0.00000 0.00000 0.00001 0.00001 3.11109 D81 -3.13598 0.00002 0.00000 0.00005 0.00005 -3.13592 D82 0.00214 -0.00006 0.00000 -0.00014 -0.00014 0.00200 D83 0.00733 0.00002 0.00000 0.00004 0.00004 0.00737 D84 -3.13774 -0.00007 0.00000 -0.00015 -0.00015 -3.13789 D85 0.00945 -0.00007 0.00000 -0.00015 -0.00015 0.00930 D86 3.13994 -0.00001 0.00000 -0.00003 -0.00003 3.13991 D87 -3.11478 -0.00003 0.00000 -0.00008 -0.00008 -3.11486 D88 0.01570 0.00002 0.00000 0.00004 0.00004 0.01575 D89 3.13675 0.00007 0.00000 0.00015 0.00015 3.13690 D90 -0.00033 0.00004 0.00000 0.00009 0.00009 -0.00024 D91 0.00624 0.00001 0.00000 0.00003 0.00003 0.00627 D92 -3.13084 -0.00001 0.00000 -0.00003 -0.00003 -3.13087 D93 3.14093 -0.00001 0.00000 -0.00002 -0.00002 3.14091 D94 0.00070 0.00003 0.00000 0.00006 0.00006 0.00076 D95 -0.00518 0.00002 0.00000 0.00004 0.00004 -0.00514 D96 3.13777 0.00005 0.00000 0.00012 0.00012 3.13789 D97 0.00161 -0.00005 0.00000 -0.00010 -0.00010 0.00151 D98 -3.13649 0.00004 0.00000 0.00009 0.00009 -3.13640 D99 -3.14134 -0.00008 0.00000 -0.00018 -0.00018 -3.14152 D100 0.00374 0.00000 0.00000 0.00001 0.00001 0.00375 D101 -3.11202 0.00004 0.00000 0.00009 0.00009 -3.11193 D102 0.02539 0.00000 0.00000 -0.00001 -0.00001 0.02538 D103 0.00078 0.00003 0.00000 0.00006 0.00006 0.00084 D104 3.13819 -0.00002 0.00000 -0.00004 -0.00004 3.13815 D105 -0.02091 -0.00003 0.00000 -0.00007 -0.00007 -0.02099 D106 3.11063 -0.00003 0.00000 -0.00008 -0.00008 3.11055 D107 -3.13299 -0.00002 0.00000 -0.00004 -0.00004 -3.13303 D108 -0.00145 -0.00002 0.00000 -0.00004 -0.00004 -0.00149 D109 3.14100 -0.00005 0.00000 -0.00010 -0.00010 3.14090 D110 0.00039 -0.00002 0.00000 -0.00004 -0.00004 0.00036 D111 0.00363 0.00000 0.00000 0.00000 0.00000 0.00363 D112 -3.13698 0.00003 0.00000 0.00007 0.00007 -3.13692 D113 -3.14156 0.00003 0.00000 0.00006 0.00006 -3.14150 D114 -0.00034 0.00002 0.00000 0.00005 0.00005 -0.00029 D115 -0.00095 0.00000 0.00000 -0.00001 -0.00001 -0.00096 D116 3.14027 -0.00001 0.00000 -0.00002 -0.00002 3.14025 D117 0.00031 0.00001 0.00000 0.00003 0.00003 0.00034 D118 3.14101 0.00001 0.00000 0.00002 0.00002 3.14102 D119 -3.14091 0.00002 0.00000 0.00004 0.00004 -3.14087 D120 -0.00021 0.00001 0.00000 0.00003 0.00003 -0.00018 D121 3.13263 0.00000 0.00000 0.00000 0.00000 3.13262 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00809 0.00000 0.00000 0.00001 0.00001 -0.00808 D124 -3.13981 0.00000 0.00000 0.00001 0.00001 -3.13980 Item Value Threshold Converged? Maximum Force 0.022335 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032626 0.000006 NO RMS Displacement 0.003135 0.000004 NO Predicted change in Energy=-6.595205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994468 7.919698 6.672982 2 9 0 -2.007960 10.819899 2.841228 3 9 0 2.393973 9.462250 -0.014028 4 8 0 1.073827 8.395076 4.463757 5 7 0 1.124635 11.165511 5.086655 6 7 0 2.153051 10.898776 5.923161 7 7 0 2.719356 12.532995 4.466003 8 7 0 -0.508991 7.365085 6.488740 9 7 0 3.775752 4.294377 11.975346 10 6 0 3.080299 11.743568 5.512261 11 6 0 1.482868 12.134854 4.226372 12 6 0 -0.100571 10.397723 5.143855 13 6 0 -0.063618 9.171316 4.190863 14 6 0 -1.364164 8.321954 4.372380 15 6 0 -1.373769 7.105706 3.435014 16 6 0 -1.497046 7.862480 5.800892 17 6 0 -2.210872 7.229130 8.037281 18 6 0 -0.890438 7.008380 7.765738 19 6 0 2.996965 4.750034 11.274062 20 6 0 0.110232 6.432045 8.683051 21 6 0 -0.119950 6.378631 10.063189 22 6 0 0.820145 5.823516 10.916169 23 6 0 2.017481 5.320815 10.393870 24 6 0 2.263866 5.378165 9.017850 25 6 0 1.313291 5.929972 8.173318 26 6 0 0.058910 9.654940 2.748526 27 6 0 1.180337 9.324719 1.989789 28 6 0 1.300790 9.796805 0.692901 29 6 0 0.339478 10.599187 0.100990 30 6 0 -0.784707 10.935452 0.846867 31 6 0 -0.903547 10.462188 2.142246 32 1 0 4.049297 11.796584 5.987922 33 1 0 0.820141 12.514868 3.462264 34 1 0 0.913916 7.956015 5.318066 35 1 0 -2.219137 8.959478 4.136475 36 1 0 -2.760806 7.010956 8.940502 37 1 0 -1.032690 6.787435 10.482430 38 1 0 0.635998 5.786911 11.983666 39 1 0 3.193472 4.991220 8.616457 40 1 0 1.498870 5.971548 7.106623 41 1 0 1.954009 8.703449 2.420342 42 1 0 0.468464 10.950731 -0.915386 43 1 0 -1.568462 11.560353 0.435762 44 1 0 -0.939119 11.049996 4.897956 45 1 0 -0.208694 10.062371 6.175703 46 1 0 -0.493428 6.485289 3.615228 47 1 0 -2.269434 6.503390 3.603490 48 1 0 -1.366913 7.427161 2.391132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905782 0.000000 3 F 8.725300 5.419659 0.000000 4 O 4.653782 4.243792 4.788758 0.000000 5 N 5.478936 3.869695 5.525332 2.840052 0.000000 6 N 5.994505 5.178662 6.113253 3.092426 1.352232 7 N 7.668184 5.284137 5.441142 4.453105 2.190515 8 N 2.553260 5.242804 7.423699 2.768890 4.367816 9 N 9.332411 12.627980 13.128645 8.974414 10.084393 10 C 7.271316 5.820477 6.017917 4.041990 2.083245 11 C 6.618155 3.979146 5.094498 3.769563 1.344636 12 C 4.105299 3.019677 5.805309 2.419161 1.447031 13 C 4.039473 2.884407 4.879089 1.403852 2.488213 14 C 2.848240 2.999771 5.887652 2.440798 3.845793 15 C 3.711292 3.814447 5.625395 2.951527 5.044994 16 C 1.733807 4.215088 7.177227 2.946349 4.277073 17 C 1.718202 6.319316 9.540178 4.991868 5.943643 18 C 2.539991 6.326715 8.793952 4.084647 5.340388 19 C 8.192312 11.532788 12.247022 7.960216 9.107577 20 C 3.986559 7.607029 9.488773 4.752310 6.030653 21 C 4.704385 8.685974 10.834150 6.069991 7.016345 22 C 6.078642 9.907910 11.626974 6.950604 7.912828 23 C 6.761570 10.172831 11.207924 6.745947 7.945072 24 C 6.293478 9.274245 9.913198 5.590859 7.088407 25 C 4.976625 7.960733 8.982066 4.460373 6.080621 26 C 5.266454 2.374379 3.622341 2.357823 2.980678 27 C 6.429260 3.622948 2.346723 2.645014 3.603082 28 C 7.598298 4.075519 1.344145 4.029356 4.605373 29 C 7.841297 3.614980 2.350915 4.942783 5.078784 30 C 6.922531 2.342473 3.607696 4.794742 4.655568 31 C 5.600337 1.355087 4.064853 3.684070 3.643862 32 H 8.069335 6.895357 6.649257 4.769356 3.124769 33 H 6.780526 3.355109 4.886719 4.247356 2.133572 34 H 4.136736 4.782668 5.735027 0.973750 3.224720 35 H 2.848885 2.276714 6.225772 3.356974 4.117066 36 H 2.453988 7.230212 10.619049 6.054870 6.870889 37 H 4.431984 8.694819 11.360998 6.576195 7.275712 38 H 6.777346 10.765948 12.670567 7.971402 8.759958 39 H 7.116437 9.715022 9.752670 5.772698 7.406852 40 H 4.916647 7.348329 7.980594 3.610940 5.585479 41 H 6.571654 4.511507 2.587567 2.246188 3.722746 42 H 8.874818 4.501327 2.595305 5.986069 6.041622 43 H 7.361439 2.554937 4.506134 5.764150 5.388830 44 H 4.144145 2.329269 6.144756 3.359923 2.075580 45 H 3.549489 3.863927 6.741424 2.712101 2.044678 46 H 4.202689 4.656364 5.510978 2.612197 5.166014 47 H 3.457367 4.391089 6.602170 3.936487 5.954398 48 H 4.607144 3.481981 4.906184 3.345123 5.239172 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 4.460193 6.420358 0.000000 9 N 9.103855 11.197368 7.608621 0.000000 10 C 1.319962 1.359460 5.745227 9.886636 0.000000 11 C 2.203663 1.320925 5.642386 11.259530 2.087679 12 C 2.436634 3.601508 3.342517 9.947160 3.473464 13 C 3.301302 4.372817 2.956530 9.956077 4.271625 14 C 4.627714 5.866580 2.475056 10.022236 5.723637 15 C 5.746018 6.875469 3.184394 10.361391 6.757473 16 C 4.749447 6.432238 1.302609 8.868915 6.008181 17 C 6.081087 8.074166 2.304964 7.743436 7.399484 18 C 5.271916 7.378363 1.379661 6.845433 6.577759 19 C 8.194593 10.344139 6.483018 1.142774 9.061722 20 C 5.633985 7.862100 2.463534 5.370742 6.862032 21 C 6.537436 8.790128 3.728421 4.814246 7.728847 22 C 7.243274 9.498882 4.872901 3.492239 8.328117 23 C 7.149773 9.362039 5.080564 2.578015 8.137041 24 C 6.329812 8.492254 4.246526 3.493877 7.312597 25 C 5.518824 7.702021 2.866716 4.816046 6.633358 26 C 4.001358 4.279124 4.422121 11.299768 4.596671 27 C 4.346866 4.335118 5.189852 11.478322 4.676376 28 C 5.412606 4.871895 6.540667 12.794363 5.493884 29 C 6.105446 5.334488 7.209901 13.876561 6.172808 30 C 5.865197 5.284765 6.682386 13.738439 6.112055 31 C 4.881467 4.776350 5.351610 12.515094 5.373078 32 H 2.099048 2.151112 6.377068 9.602458 1.080750 33 H 3.231783 2.148217 6.119348 12.197733 3.147333 34 H 3.249836 4.993433 1.935031 8.118934 4.367663 35 H 5.105796 6.104697 3.316600 10.915574 6.142309 36 H 6.954530 8.974756 3.347717 7.701732 8.262503 37 H 6.916574 9.126155 4.069090 5.618296 8.135263 38 H 8.072319 10.313355 5.830595 3.476462 9.128825 39 H 6.575373 8.621452 4.885759 3.479479 7.432566 40 H 5.109413 7.177398 2.520958 5.630414 6.193474 41 H 4.138698 4.408618 4.940593 10.679737 4.480046 42 H 7.043172 6.043958 8.284526 14.880060 6.983188 43 H 6.663250 5.964416 7.440518 14.646401 6.885884 44 H 3.261201 3.971185 4.036604 10.860840 4.124819 45 H 2.518172 4.195299 2.731945 9.098430 3.752872 46 H 5.639971 6.900764 3.005222 9.639376 6.634738 47 H 6.652719 7.873252 3.488029 10.559924 7.728034 48 H 6.075976 6.860920 4.186918 11.318945 6.939057 11 12 13 14 15 11 C 0.000000 12 C 2.523228 0.000000 13 C 3.342968 1.553587 0.000000 14 C 4.760789 2.549639 1.563900 0.000000 15 C 5.837718 3.921549 2.560185 1.535581 0.000000 16 C 5.441707 2.968046 2.521896 1.506459 2.487023 17 C 7.227231 4.781764 4.814324 3.916973 4.679406 18 C 6.666366 4.357271 4.259302 3.669438 4.358699 19 C 10.319787 8.892163 8.893065 8.911300 9.279180 20 C 7.366692 5.319488 5.264369 4.932290 5.495269 21 C 8.352937 6.352426 6.502805 6.140837 6.784792 22 C 9.220931 7.422311 7.564293 7.337204 7.900946 23 C 9.206246 7.604196 7.591747 7.529986 7.944312 24 C 8.319920 6.767154 6.565438 6.588542 6.883665 25 C 7.355794 5.580094 5.316214 5.228525 5.572627 26 C 3.218953 2.512919 1.526185 2.537497 3.003736 27 C 3.604259 3.569341 2.532920 3.627225 3.679151 28 C 4.240877 4.704881 3.806387 4.776581 4.681288 29 C 4.548009 5.066035 4.350674 5.131565 5.123997 30 C 4.242819 4.384210 3.848955 4.426667 4.659662 31 C 3.582788 3.107826 2.562940 3.125102 3.627441 32 H 3.131141 4.459895 5.199762 6.632389 7.611263 33 H 1.080499 2.856179 3.534293 4.814564 5.837210 34 H 4.356397 2.649806 1.924348 2.493568 3.082599 35 H 4.878108 2.751670 2.166586 1.092276 2.154800 36 H 8.153903 5.741217 5.873759 4.953490 5.678314 37 H 8.605881 6.511790 6.797485 6.308512 7.062840 38 H 10.059284 8.281615 8.524754 8.267936 8.880194 39 H 8.557484 7.220801 6.904181 7.062437 7.223441 40 H 6.803120 5.099186 4.602340 4.604069 4.797821 41 H 3.906182 3.809119 2.724787 3.868625 3.828374 42 H 5.372973 6.110976 5.433527 6.182998 6.091307 43 H 4.899938 5.066809 4.698175 5.101562 5.373761 44 H 2.737511 1.090453 2.189959 2.810535 4.229249 45 H 3.310054 1.090350 2.180508 2.759735 4.196505 46 H 6.016380 4.218789 2.780438 2.169055 1.091968 47 H 6.795670 4.716198 3.511191 2.172068 1.092421 48 H 5.801011 4.243271 2.824834 2.173938 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.226675 1.366020 0.000000 19 C 7.735570 6.613942 5.702663 0.000000 20 C 3.596711 2.537693 1.474777 4.227969 0.000000 21 C 4.718620 3.033085 2.503700 3.719369 1.400220 22 C 5.974346 4.410307 3.775607 2.453364 2.420970 23 C 6.317231 5.203282 4.267428 1.435242 2.792728 24 C 5.537608 4.940735 3.764973 2.454073 2.420928 25 C 4.154634 3.758462 2.487068 3.720433 1.399734 26 C 3.866633 6.245590 5.751344 10.265234 6.753390 27 C 4.881703 7.243200 6.558592 10.508358 7.369698 28 C 6.136861 8.536078 7.912131 11.845162 8.751088 29 C 6.584168 8.991456 8.553067 12.888458 9.543029 30 C 5.873069 8.214184 7.956372 12.699875 9.082256 31 C 4.527296 6.849321 6.599441 11.455686 7.749318 32 H 6.802505 8.015686 7.105527 8.871558 7.180406 33 H 5.699408 7.619504 7.194955 11.227439 8.047443 34 H 2.460611 4.205567 3.185092 7.077521 3.780413 35 H 2.120165 4.267371 4.329408 9.791439 5.699582 36 H 3.489891 1.079739 2.208699 6.611293 2.940115 37 H 4.825779 2.749902 2.729371 4.584300 2.161096 38 H 6.861819 5.075295 4.648969 2.674475 3.403922 39 H 6.178390 5.877977 4.633679 2.675752 3.403936 40 H 3.775721 4.026142 2.686679 4.593902 2.150697 41 H 4.903583 7.146318 6.287878 9.752211 6.912331 42 H 7.649112 10.058797 9.630715 13.907717 10.614936 43 H 6.516440 8.772416 8.654983 13.590156 9.855727 44 H 3.359588 5.106048 4.955926 9.789637 6.062471 45 H 2.576792 3.937187 3.509964 8.030594 4.423548 46 H 2.771468 4.801819 4.202140 8.593701 5.103928 47 H 2.696717 4.493176 4.413724 9.468204 5.609799 48 H 3.439898 5.712310 5.411913 10.252653 6.539149 21 22 23 24 25 21 C 0.000000 22 C 1.385463 0.000000 23 C 2.407683 1.399684 0.000000 24 C 2.788592 2.426165 1.399080 0.000000 25 C 2.413935 2.788862 2.407863 1.386116 0.000000 26 C 8.016887 9.053711 9.003994 7.902978 6.699047 27 C 8.691948 9.595229 9.346690 8.132832 7.055354 28 C 10.074954 10.978763 10.707797 9.474000 8.420760 29 C 10.829107 11.832420 11.688467 10.510601 9.376159 30 C 10.302772 11.406063 11.424608 10.341286 9.117747 31 C 8.945993 10.073237 10.151621 9.118866 7.863153 32 H 7.958934 8.390029 8.091739 7.318766 6.832190 33 H 9.061423 10.016731 10.061569 9.158680 8.111602 34 H 5.106193 5.991252 5.824596 4.707025 3.523751 35 H 6.796564 8.064474 8.387120 7.533322 6.160523 36 H 2.938431 4.258695 5.272653 5.283873 4.284315 37 H 1.084425 2.133136 3.385610 3.872766 3.401597 38 H 2.147050 1.083883 2.157126 3.407799 3.872718 39 H 3.872558 3.407942 2.156568 1.083979 2.147722 40 H 3.395228 3.872366 3.390929 2.142455 1.083516 41 H 8.253435 9.042054 8.661605 7.394636 6.418679 42 H 11.907117 12.899523 12.727713 11.530227 10.417596 43 H 11.028861 12.184239 12.286364 11.249819 9.993772 44 H 7.012297 8.162719 8.471721 7.707289 6.481974 45 H 5.356338 6.441927 6.725410 6.011085 4.835662 46 H 6.459649 7.447628 7.321929 6.165770 4.934450 47 H 6.809079 7.967622 8.116981 7.150681 5.835071 48 H 7.843137 8.946014 8.940617 7.829070 6.546660 26 27 28 29 30 26 C 0.000000 27 C 1.393674 0.000000 28 C 2.405823 1.385385 0.000000 29 C 2.824848 2.428760 1.385025 0.000000 30 C 2.442889 2.786060 2.381075 1.390395 0.000000 31 C 1.394829 2.379003 2.720742 2.393869 1.384236 32 H 5.568079 5.506915 6.292110 7.060628 7.109120 33 H 3.044352 3.531993 3.910020 3.898593 3.451143 34 H 3.196860 3.608567 4.993028 5.876582 5.635067 35 H 2.756732 4.037089 4.994918 5.051762 4.096778 36 H 7.299453 8.318565 9.606271 10.031158 9.209428 37 H 8.320303 9.135658 10.504109 11.143903 10.493408 38 H 10.029082 10.615553 12.000107 12.823569 12.351282 39 H 8.124554 8.169740 9.458257 10.588095 10.560603 40 H 5.885055 6.125945 7.470452 8.475737 8.309008 41 H 2.145795 1.081628 2.146199 3.402928 3.867586 42 H 3.907821 3.404515 2.147301 1.083163 2.162454 43 H 3.409959 3.868974 3.377696 2.162441 1.083412 44 H 2.749962 3.990753 4.926476 4.984869 4.055649 45 H 3.461669 4.471623 5.692994 6.122973 5.430521 46 H 3.332107 3.675038 4.767111 5.474281 5.249058 47 H 4.010538 4.739710 5.662562 5.987444 5.426468 48 H 2.669026 3.201607 3.951688 4.268286 3.877089 31 32 33 34 35 31 C 0.000000 32 H 6.410967 0.000000 33 H 2.987816 4.162010 0.000000 34 H 4.435076 5.002928 4.923000 0.000000 35 H 2.822386 7.125327 4.725735 3.495585 0.000000 36 H 7.847082 8.831618 8.551452 5.245833 5.212372 37 H 9.114776 8.433194 9.247659 5.641410 6.811502 38 H 11.003725 9.149630 10.858803 7.015161 8.932826 39 H 9.414481 7.345381 9.423571 4.986559 8.069302 40 H 7.112136 6.456564 7.520443 2.734816 5.618992 41 H 3.366916 5.165786 4.110738 3.168163 4.519492 42 H 3.386769 7.822627 4.661976 6.929839 6.058844 43 H 2.135455 7.901994 3.971931 6.556703 4.569816 44 H 2.817929 5.160399 2.702232 3.630833 2.566820 45 H 4.112353 4.601439 3.799473 2.536243 3.068665 46 H 4.260703 7.380778 6.172899 2.653924 3.061271 47 H 4.435421 8.580779 6.760420 3.896615 2.513756 48 H 3.080265 7.833523 5.640504 3.748175 2.473965 36 37 38 39 40 36 H 0.000000 37 H 2.326776 0.000000 38 H 4.722013 2.457494 0.000000 39 H 6.295853 4.956681 4.302545 0.000000 40 H 4.752717 4.297736 4.956227 2.472310 0.000000 41 H 8.222317 8.808447 10.084668 7.328626 5.443498 42 H 11.094528 12.226884 13.895275 11.567086 9.497717 43 H 9.718504 11.135679 13.097571 11.521862 9.227332 44 H 5.997880 7.025989 8.965954 8.222793 6.050837 45 H 4.844433 5.472848 7.261232 6.576366 4.529593 46 H 5.811702 6.894966 8.473140 6.390443 4.052533 47 H 5.383565 6.995000 8.898440 7.567023 5.172515 48 H 6.708980 8.123426 9.935733 8.092317 5.706784 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950582 2.519188 0.000000 44 H 4.473818 5.982148 4.535165 0.000000 45 H 4.541662 7.178529 6.086037 1.772445 0.000000 46 H 3.512539 6.433651 6.084487 4.762413 4.408245 47 H 4.906890 6.906169 6.008223 4.910907 4.850699 48 H 3.557849 5.168870 4.576830 4.426297 4.754870 46 47 48 46 H 0.000000 47 H 1.776137 0.000000 48 H 1.774405 1.771358 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321707 0.0730072 0.0655174 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8588439935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.8163895105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000086 0.000270 -0.000405 Rot= 1.000000 -0.000002 0.000020 0.000005 Ang= 0.00 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 2996 2529. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3099 1480. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99389887 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000022267 0.000129868 0.000009482 2 9 -0.000010292 -0.000012878 -0.000009189 3 9 0.000019045 0.000031609 0.000011525 4 8 -0.000025500 -0.000034597 -0.000032086 5 7 0.000037508 -0.000063066 -0.000066620 6 7 -0.000012204 0.000020639 0.000021850 7 7 -0.000009520 0.000025979 0.000024819 8 7 0.000007000 0.000057038 0.000016104 9 7 0.029594740 -0.017265564 0.026619888 10 6 0.000005535 -0.000007898 -0.000007852 11 6 -0.000003569 0.000009876 0.000012374 12 6 -0.000008685 0.000063053 -0.000021816 13 6 0.000030864 -0.000029389 0.000058664 14 6 0.000010696 0.000075754 0.000018699 15 6 -0.000000869 0.000022906 -0.000013907 16 6 -0.000086680 -0.000229890 -0.000092328 17 6 0.000013308 -0.000032317 -0.000009138 18 6 -0.000022017 0.000001311 0.000001637 19 6 -0.029039035 0.016880578 -0.026107410 20 6 0.000067746 -0.000004393 0.000069474 21 6 -0.000107347 -0.000054339 -0.000147174 22 6 0.000424611 -0.000030811 -0.000158058 23 6 -0.000659996 0.000398737 -0.000605095 24 6 -0.000066840 0.000034721 0.000430017 25 6 -0.000070711 0.000186545 -0.000024139 26 6 -0.000006453 0.000017007 0.000005694 27 6 -0.000032682 -0.000051332 -0.000026115 28 6 -0.000017140 -0.000026540 -0.000009926 29 6 0.000000720 0.000003380 -0.000000208 30 6 0.000014011 0.000023968 0.000009705 31 6 -0.000001996 -0.000007180 -0.000001242 32 1 0.000003891 -0.000006117 -0.000004269 33 1 0.000007107 -0.000013481 -0.000011371 34 1 0.000012894 0.000033657 0.000033315 35 1 0.000003737 0.000013203 0.000022713 36 1 -0.000001861 -0.000025491 -0.000011566 37 1 -0.000020487 0.000001776 -0.000013181 38 1 -0.000002132 -0.000006586 0.000011958 39 1 -0.000023606 -0.000081216 -0.000013833 40 1 -0.000053134 -0.000075949 -0.000023015 41 1 0.000011034 0.000021555 0.000010192 42 1 0.000004680 0.000010498 0.000004235 43 1 -0.000004764 -0.000005297 -0.000001038 44 1 -0.000013051 -0.000008067 0.000024491 45 1 0.000000981 0.000002595 0.000001960 46 1 0.000002951 0.000003755 -0.000005320 47 1 -0.000001858 0.000002329 -0.000000853 48 1 0.000007107 0.000000064 -0.000002049 ------------------------------------------------------------------- Cartesian Forces: Max 0.029594740 RMS 0.005064845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043388523 RMS 0.002691665 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312367 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27642 -0.00002 0.00000 -0.00002 -0.00002 3.27640 R2 3.24693 0.00004 0.00000 0.00004 0.00004 3.24697 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54007 0.00000 0.00000 0.00000 0.00000 2.54007 R5 2.65290 -0.00001 0.00000 -0.00001 -0.00001 2.65289 R6 1.84012 0.00001 0.00000 0.00001 0.00001 1.84013 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73450 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46157 0.00002 0.00000 0.00002 0.00002 2.46159 R14 2.60718 0.00001 0.00000 0.00001 0.00001 2.60720 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93585 0.00000 0.00000 0.00001 0.00001 2.93586 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 R21 2.95534 -0.00001 0.00000 -0.00001 -0.00001 2.95533 R22 2.88407 0.00001 0.00000 0.00001 0.00001 2.88408 R23 2.90183 -0.00001 0.00000 -0.00001 -0.00001 2.90182 R24 2.84680 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58140 0.00000 0.00000 0.00000 0.00000 2.58140 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78692 0.00006 0.00000 0.00007 0.00007 2.78699 R32 2.71221 0.00085 0.00000 0.00098 0.00098 2.71319 R33 2.64603 -0.00012 0.00000 -0.00013 -0.00013 2.64590 R34 2.64511 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61815 0.00015 0.00000 0.00017 0.00017 2.61832 R36 2.04927 0.00001 0.00000 0.00002 0.00002 2.04928 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04826 R39 2.64388 -0.00030 0.00000 -0.00035 -0.00035 2.64353 R40 2.61938 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04755 0.00001 0.00000 0.00001 0.00001 2.04756 R43 2.63366 0.00000 0.00000 0.00000 0.00000 2.63366 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61583 0.00000 0.00000 0.00000 0.00000 2.61583 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56304 -0.00001 0.00000 -0.00001 -0.00001 1.56304 A2 1.86169 -0.00001 0.00000 -0.00001 -0.00001 1.86167 A3 1.91279 0.00000 0.00000 0.00000 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0.00000 0.00090 D123 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D124 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 Item Value Threshold Converged? Maximum Force 0.043389 0.000002 NO RMS Force 0.002692 0.000001 NO Maximum Displacement 0.033113 0.000006 NO RMS Displacement 0.003124 0.000004 NO Predicted change in Energy=-2.152433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995045 7.920199 6.672364 2 9 0 -2.008072 10.820195 2.840612 3 9 0 2.394222 9.462526 -0.014082 4 8 0 1.073402 8.395142 4.463446 5 7 0 1.124345 11.165578 5.086382 6 7 0 2.152642 10.898780 5.923014 7 7 0 2.719222 12.532979 4.465941 8 7 0 -0.509635 7.365272 6.488239 9 7 0 3.793275 4.283872 11.991755 10 6 0 3.079992 11.743518 5.512232 11 6 0 1.482742 12.134904 4.226149 12 6 0 -0.100922 10.397875 5.143448 13 6 0 -0.063956 9.171466 4.190454 14 6 0 -1.364587 8.322213 4.371825 15 6 0 -1.374223 7.106005 3.434411 16 6 0 -1.497618 7.862741 5.800321 17 6 0 -2.211554 7.229592 8.036732 18 6 0 -0.891134 7.008683 7.765262 19 6 0 2.996452 4.750040 11.274214 20 6 0 0.109496 6.432328 8.682667 21 6 0 -0.120602 6.379106 10.062754 22 6 0 0.819569 5.823974 10.915789 23 6 0 2.016678 5.321061 10.393657 24 6 0 2.262950 5.378175 9.017794 25 6 0 1.312441 5.930032 8.173079 26 6 0 0.058760 9.655141 2.748146 27 6 0 1.180269 9.324896 1.989538 28 6 0 1.300935 9.797061 0.692699 29 6 0 0.339752 10.599534 0.100703 30 6 0 -0.784524 10.935803 0.846439 31 6 0 -0.903574 10.462468 2.141774 32 1 0 4.048936 11.796472 5.988011 33 1 0 0.820133 12.514959 3.461959 34 1 0 0.913375 7.956100 5.317750 35 1 0 -2.219473 8.959832 4.135869 36 1 0 -2.761539 7.011529 8.939946 37 1 0 -1.033278 6.788079 10.481989 38 1 0 0.635451 5.787548 11.983305 39 1 0 3.192477 4.990974 8.616443 40 1 0 1.498020 5.971358 7.106368 41 1 0 1.953858 8.703580 2.420172 42 1 0 0.468908 10.951146 -0.915629 43 1 0 -1.568192 11.560767 0.435260 44 1 0 -0.939404 11.050202 4.897469 45 1 0 -0.209177 10.062532 6.175286 46 1 0 -0.493952 6.485503 3.614674 47 1 0 -2.269957 6.503764 3.602785 48 1 0 -1.367246 7.427501 2.390541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905754 0.000000 3 F 8.725338 5.419662 0.000000 4 O 4.653724 4.243813 4.788750 0.000000 5 N 5.478796 3.869730 5.525188 2.840063 0.000000 6 N 5.994344 5.178699 6.113125 3.092459 1.352232 7 N 7.668043 5.284187 5.440948 4.453137 2.190517 8 N 2.553254 5.242804 7.423681 2.768832 4.367771 9 N 9.359491 12.653955 13.149750 8.998650 10.107683 10 C 7.271159 5.820522 6.017752 4.042026 2.083247 11 C 6.618028 3.979190 5.094306 3.769574 1.344635 12 C 4.105169 3.019707 5.805233 2.419169 1.447033 13 C 4.039410 2.884436 4.879086 1.403847 2.488218 14 C 2.848244 2.999767 5.887710 2.440799 3.845790 15 C 3.711376 3.814390 5.625520 2.951551 5.044996 16 C 1.733796 4.215090 7.177257 2.946325 4.277048 17 C 1.718225 6.319296 9.540166 4.991775 5.943465 18 C 2.540025 6.326718 8.793924 4.084564 5.340256 19 C 8.192982 11.533329 12.247278 7.960619 9.107864 20 C 3.986634 7.607041 9.488704 4.752219 6.030493 21 C 4.704480 8.685917 10.833949 6.069786 7.016017 22 C 6.078823 9.907889 11.626721 6.950400 7.912497 23 C 6.761724 10.172885 11.207823 6.745899 7.944923 24 C 6.293603 9.274416 9.913321 5.590993 7.088474 25 C 4.976680 7.960824 8.982114 4.460414 6.080627 26 C 5.266426 2.374384 3.622345 2.357827 2.980645 27 C 6.429252 3.622949 2.346725 2.645010 3.603010 28 C 7.598319 4.075520 1.344146 4.029352 4.605266 29 C 7.841329 3.614979 2.350916 4.942784 5.078680 30 C 6.922548 2.342469 3.607696 4.794746 4.655502 31 C 5.600324 1.355086 4.064856 3.684078 3.643835 32 H 8.069169 6.895403 6.649097 4.769396 3.124770 33 H 6.780420 3.355151 4.886508 4.247353 2.133570 34 H 4.136667 4.782689 5.735038 0.973757 3.224716 35 H 2.848887 2.276693 6.225831 3.356964 4.117027 36 H 2.454004 7.230182 10.619034 6.054768 6.870675 37 H 4.432094 8.694758 11.360806 6.575988 7.275329 38 H 6.777521 10.765900 12.670282 7.971176 8.759554 39 H 7.116546 9.715233 9.752843 5.772888 7.407040 40 H 4.916704 7.348509 7.980741 3.611103 5.585687 41 H 6.571641 4.511509 2.587568 2.246176 3.722661 42 H 8.874866 4.501324 2.595306 5.986068 6.041499 43 H 7.361461 2.554928 4.506134 5.764154 5.388772 44 H 4.144011 2.329295 6.144681 3.359926 2.075587 45 H 3.549329 3.863953 6.741362 2.712120 2.044677 46 H 4.202772 4.656317 5.511087 2.612228 5.166035 47 H 3.457508 4.391022 6.602315 3.936508 5.954399 48 H 4.607222 3.481896 4.906341 3.345149 5.239161 6 7 8 9 10 6 N 0.000000 7 N 2.261567 0.000000 8 N 4.460143 6.420312 0.000000 9 N 9.125694 11.217809 7.635362 0.000000 10 C 1.319963 1.359459 5.745176 9.906529 0.000000 11 C 2.203661 1.320926 5.642341 11.281929 2.087678 12 C 2.436633 3.601513 3.342483 9.972217 3.473466 13 C 3.301316 4.372841 2.956482 9.981338 4.271645 14 C 4.627719 5.866592 2.475053 10.048635 5.723647 15 C 5.746048 6.875492 3.184431 10.387281 6.757507 16 C 4.749420 6.432219 1.302619 8.895825 6.008156 17 C 6.080868 8.073972 2.304944 7.770292 7.399263 18 C 5.271746 7.378214 1.379668 6.872520 6.577587 19 C 8.194776 10.344254 6.483643 1.169233 9.061796 20 C 5.633766 7.861895 2.463578 5.397792 6.861796 21 C 6.537013 8.789714 3.728408 4.840401 7.728387 22 C 7.242826 9.498419 4.872943 3.517463 8.327600 23 C 7.149551 9.361792 5.080683 2.604990 8.136762 24 C 6.329842 8.492277 4.246697 3.519068 7.312599 25 C 5.518803 7.702001 2.866803 4.842176 6.633322 26 C 4.001346 4.279116 4.422089 11.324374 4.596666 27 C 4.346822 4.335060 5.189818 11.501481 4.676329 28 C 5.412521 4.871769 6.540646 12.817008 5.493781 29 C 6.105361 5.334360 7.209891 13.900055 6.172703 30 C 5.865146 5.284695 6.682378 13.763085 6.111998 31 C 4.881455 4.776339 5.351595 12.540238 5.373069 32 H 2.099048 2.151111 6.377015 9.620263 1.080750 33 H 3.231781 2.148219 6.119308 12.220793 3.147333 34 H 3.249845 4.993444 1.934963 8.143797 4.367675 35 H 5.105762 6.104674 3.316597 10.942244 6.142281 36 H 6.954263 8.974512 3.347697 7.727822 8.262229 37 H 6.916083 9.125676 4.069077 5.643232 8.134731 38 H 8.071783 10.312794 5.830625 3.497566 9.128206 39 H 6.575560 8.621629 4.885916 3.500526 7.432740 40 H 5.109632 7.177608 2.521063 5.655335 6.193685 41 H 4.138638 4.408543 4.940551 10.701985 4.479981 42 H 7.043063 6.043790 8.284522 14.903172 6.983051 43 H 6.663203 5.964352 7.440516 14.671438 6.885830 44 H 3.261200 3.971195 4.036578 10.886247 4.124823 45 H 2.518162 4.195294 2.731927 9.123806 3.752864 46 H 5.640028 6.900805 3.005265 9.664522 6.634796 47 H 6.652745 7.873270 3.488091 10.586100 7.728064 48 H 6.075999 6.860934 4.186944 11.344456 6.939084 11 12 13 14 15 11 C 0.000000 12 C 2.523232 0.000000 13 C 3.342980 1.553590 0.000000 14 C 4.760790 2.549632 1.563895 0.000000 15 C 5.837716 3.921545 2.560182 1.535577 0.000000 16 C 5.441687 2.968021 2.521869 1.506457 2.487047 17 C 7.227065 4.781619 4.814240 3.916979 4.679504 18 C 6.666241 4.357174 4.259238 3.669460 4.358798 19 C 10.320018 8.892584 8.893523 8.911905 9.279864 20 C 7.366528 5.319389 5.264308 4.932336 5.495403 21 C 8.352598 6.352201 6.502645 6.140834 6.784901 22 C 9.220570 7.422114 7.564155 7.337247 7.901097 23 C 9.206069 7.604141 7.591731 7.530095 7.944517 24 C 8.319975 6.767262 6.565574 6.588734 6.883938 25 C 7.355794 5.580133 5.316264 5.228627 5.572796 26 C 3.218920 2.512892 1.526189 2.537508 3.003746 27 C 3.604173 3.569297 2.532917 3.627251 3.679207 28 C 4.240734 4.704822 3.806388 4.776625 4.681372 29 C 4.547867 5.065979 4.350681 5.131612 5.124067 30 C 4.242733 4.384173 3.848967 4.426700 4.659688 31 C 3.582760 3.107808 2.562955 3.125116 3.627432 32 H 3.131141 4.459896 5.199783 6.632402 7.611307 33 H 1.080499 2.856185 3.534298 4.814558 5.837185 34 H 4.356395 2.649801 1.924341 2.493576 3.082651 35 H 4.878077 2.751626 2.166570 1.092275 2.154800 36 H 8.153698 5.741047 5.873666 4.953494 5.678423 37 H 8.605489 6.511523 6.797317 6.308521 7.062979 38 H 10.058843 8.281365 8.524588 8.267969 8.880356 39 H 8.557665 7.220993 6.904364 7.062632 7.223681 40 H 6.803323 5.099384 4.602501 4.604211 4.797966 41 H 3.906083 3.809067 2.724773 3.868651 3.828453 42 H 5.372803 6.110911 5.433534 6.183054 6.091395 43 H 4.899864 5.066778 4.698188 5.101591 5.373773 44 H 2.737525 1.090454 2.189960 2.810517 4.229219 45 H 3.310054 1.090350 2.180515 2.759738 4.196520 46 H 6.016391 4.218801 2.780435 2.169052 1.091969 47 H 6.795666 4.716191 3.511187 2.172067 1.092421 48 H 5.800995 4.243253 2.824831 2.173937 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431484 0.000000 18 C 2.226708 1.366018 0.000000 19 C 7.736218 6.614589 5.703291 0.000000 20 C 3.596778 2.537741 1.474814 4.228561 0.000000 21 C 4.718653 3.033178 2.503709 3.719881 1.400150 22 C 5.974440 4.410491 3.775693 2.453695 2.420977 23 C 6.317369 5.203415 4.267540 1.435758 2.792803 24 C 5.537786 4.940791 3.765055 2.454385 2.420933 25 C 4.154729 3.758455 2.487076 3.720928 1.399664 26 C 3.866625 6.245539 5.751304 10.265665 6.753342 27 C 4.881705 7.243156 6.558547 10.508712 7.369632 28 C 6.136880 8.536059 7.912103 11.845491 8.751031 29 C 6.584195 8.991454 8.553056 12.888832 9.542994 30 C 5.873088 8.214179 7.956366 12.700312 9.082237 31 C 4.527299 6.849294 6.599425 11.456155 7.749298 32 H 6.802479 8.015446 7.105338 8.871520 7.180139 33 H 5.699389 7.619368 7.194854 11.227718 8.047309 34 H 2.460585 4.205455 3.184991 7.077958 3.780313 35 H 2.120162 4.267380 4.329430 9.792047 5.699627 36 H 3.489886 1.079737 2.208689 6.611928 2.940154 37 H 4.825818 2.750008 2.729373 4.584752 2.161030 38 H 6.861902 5.075467 4.649034 2.674614 3.403907 39 H 6.178558 5.878012 4.633739 2.675859 3.403919 40 H 3.775836 4.026124 2.686679 4.594328 2.150631 41 H 4.903581 7.146261 6.287817 9.752514 6.912243 42 H 7.649147 10.058807 9.630711 13.908072 10.614903 43 H 6.516461 8.772421 8.654987 13.590618 9.855721 44 H 3.359562 5.105918 4.955849 9.790091 6.062398 45 H 2.576774 3.937010 3.509855 8.031045 4.423448 46 H 2.771495 4.801919 4.202244 8.594376 5.104070 47 H 2.696755 4.493342 4.413877 9.468972 5.610000 48 H 3.439917 5.712399 5.411998 10.253306 6.539264 21 22 23 24 25 21 C 0.000000 22 C 1.385554 0.000000 23 C 2.407680 1.399504 0.000000 24 C 2.788391 2.425792 1.398896 0.000000 25 C 2.413742 2.788660 2.407854 1.386203 0.000000 26 C 8.016737 9.053566 9.003973 7.903125 6.699108 27 C 8.691764 9.595025 9.346630 8.132969 7.055406 28 C 10.074776 10.978556 10.707728 9.474135 8.420815 29 C 10.828962 11.832256 11.688424 10.510747 9.376227 30 C 10.302658 11.405951 11.424598 10.341440 9.117821 31 C 8.945883 10.073141 10.151626 9.119022 7.863227 32 H 7.958418 8.389429 8.091398 7.318733 6.832133 33 H 9.061135 10.016429 10.061427 9.158750 8.111614 34 H 5.105985 5.991059 5.824563 4.707162 3.523792 35 H 6.796571 8.064533 8.387225 7.533497 6.160615 36 H 2.938572 4.258941 5.272790 5.283881 4.284278 37 H 1.084433 2.133243 3.385584 3.872573 3.401428 38 H 2.147108 1.083891 2.156938 3.407433 3.872524 39 H 3.872366 3.407575 2.156374 1.083987 2.147775 40 H 3.395058 3.872171 3.390894 2.142553 1.083522 41 H 8.253219 9.041805 8.661515 7.394760 6.418717 42 H 11.906971 12.899352 12.727663 11.530372 10.417665 43 H 11.028770 12.184156 12.286370 11.249977 9.993851 44 H 7.012114 8.162574 8.471692 7.707402 6.482019 45 H 5.356107 6.441743 6.725372 6.011195 4.835706 46 H 6.459756 7.447767 7.322145 6.166068 4.934639 47 H 6.809293 7.967892 8.117264 7.150981 5.835266 48 H 7.843221 8.946133 8.940799 7.829339 6.546822 26 27 28 29 30 26 C 0.000000 27 C 1.393674 0.000000 28 C 2.405826 1.385385 0.000000 29 C 2.824852 2.428759 1.385025 0.000000 30 C 2.442891 2.786056 2.381073 1.390395 0.000000 31 C 1.394830 2.379001 2.720743 2.393871 1.384237 32 H 5.568081 5.506880 6.292017 7.060531 7.109068 33 H 3.044302 3.531886 3.909851 3.898418 3.451029 34 H 3.196869 3.608577 4.993039 5.876595 5.635079 35 H 2.756733 4.037109 4.994962 5.051814 4.096815 36 H 7.299395 8.318515 9.606246 10.031152 9.209418 37 H 8.320151 9.135477 10.503938 11.143765 10.493299 38 H 10.028909 10.615321 11.999869 12.823373 12.351140 39 H 8.124749 8.169928 9.458442 10.588287 10.560800 40 H 5.885221 6.126102 7.470608 8.475903 8.309178 41 H 2.145793 1.081628 2.146199 3.402927 3.867582 42 H 3.907825 3.404515 2.147301 1.083163 2.162454 43 H 3.409960 3.868971 3.377695 2.162441 1.083412 44 H 2.749930 3.990708 4.926415 4.984808 4.055603 45 H 3.461654 4.471594 5.692949 6.122929 5.430492 46 H 3.332111 3.675082 4.767177 5.474331 5.249069 47 H 4.010550 4.739769 5.662657 5.987529 5.426503 48 H 2.669036 3.201678 3.951794 4.268372 3.877113 31 32 33 34 35 31 C 0.000000 32 H 6.410964 0.000000 33 H 2.987770 4.162010 0.000000 34 H 4.435089 5.002943 4.922992 0.000000 35 H 2.822396 7.125300 4.725705 3.495577 0.000000 36 H 7.847048 8.831317 8.551284 5.245713 5.212378 37 H 9.114666 8.432599 9.247329 5.641196 6.811520 38 H 11.003600 9.148912 10.858430 7.014947 8.932874 39 H 9.414681 7.345541 9.423750 4.986748 8.069485 40 H 7.112307 6.456767 7.520635 2.734989 5.619128 41 H 3.366914 5.165734 4.110627 3.168169 4.519510 42 H 3.386772 7.822494 4.661774 6.929853 6.058907 43 H 2.135455 7.901944 3.971836 6.556715 4.569851 44 H 2.817902 5.160401 2.702253 3.630825 2.566760 45 H 4.112342 4.601428 3.799476 2.536246 3.068626 46 H 4.260689 7.380850 6.172882 2.653996 3.061270 47 H 4.435414 8.580820 6.760396 3.896664 2.513762 48 H 3.080244 7.833564 5.640460 3.748227 2.473965 36 37 38 39 40 36 H 0.000000 37 H 2.326953 0.000000 38 H 4.722256 2.457574 0.000000 39 H 6.295840 4.956496 4.302171 0.000000 40 H 4.752664 4.297595 4.956040 2.472380 0.000000 41 H 8.222254 8.808236 10.084392 7.328806 5.443644 42 H 11.094536 12.226748 13.895070 11.567276 9.497883 43 H 9.718504 11.135593 13.097459 11.522062 9.227504 44 H 5.997722 7.025764 8.965755 8.222983 6.051027 45 H 4.844225 5.472556 7.260989 6.576564 4.529806 46 H 5.811814 6.895103 8.473293 6.390702 4.052681 47 H 5.383750 6.995259 8.898735 7.567264 5.172640 48 H 6.709083 8.123541 9.935863 8.092564 5.706936 41 42 43 44 45 41 H 0.000000 42 H 4.287679 0.000000 43 H 4.950578 2.519189 0.000000 44 H 4.473768 5.982078 4.535125 0.000000 45 H 4.541624 7.178475 6.086011 1.772439 0.000000 46 H 3.512616 6.433717 6.084486 4.762401 4.408284 47 H 4.906973 6.906277 6.008242 4.910873 4.850712 48 H 3.557947 5.168974 4.576833 4.426251 4.754872 46 47 48 46 H 0.000000 47 H 1.776139 0.000000 48 H 1.774402 1.771359 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320250 0.0729566 0.0654668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.9873615254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.9449168815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000785 -0.000230 0.000346 Rot= 1.000000 0.000000 -0.000013 -0.000021 Ang= 0.00 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3593 3426. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3645 3642. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99437873 A.U. after 11 cycles NFock= 11 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 0.000030569 0.000102321 0.000054228 2 9 -0.000010354 -0.000013859 -0.000006599 3 9 0.000015268 0.000031005 0.000013317 4 8 -0.000030221 -0.000042018 -0.000020878 5 7 0.000035311 -0.000064965 -0.000065379 6 7 -0.000010840 0.000018408 0.000022719 7 7 -0.000012085 0.000022660 0.000023052 8 7 0.000019677 0.000041228 0.000017888 9 7 -0.015210343 0.008926178 -0.013705778 10 6 0.000004766 -0.000007625 -0.000005830 11 6 -0.000003114 0.000013906 0.000011060 12 6 -0.000006107 0.000063763 -0.000020417 13 6 0.000034212 -0.000016320 0.000054292 14 6 0.000009939 0.000080671 0.000015169 15 6 -0.000001404 0.000016500 -0.000010737 16 6 -0.000047845 -0.000239855 -0.000078494 17 6 -0.000015257 -0.000019420 -0.000004027 18 6 0.000015595 0.000001643 -0.000011340 19 6 0.014893608 -0.008796752 0.013431834 20 6 -0.000029574 0.000041602 -0.000012704 21 6 -0.000016900 -0.000120520 0.000056919 22 6 -0.000128980 0.000195133 0.000102323 23 6 0.000345177 -0.000194266 0.000309845 24 6 0.000069168 0.000051347 -0.000213646 25 6 0.000123357 0.000087385 0.000032468 26 6 -0.000008527 0.000012213 0.000002220 27 6 -0.000030699 -0.000050237 -0.000023866 28 6 -0.000012911 -0.000025723 -0.000010772 29 6 -0.000000515 0.000003361 0.000000369 30 6 0.000014719 0.000023459 0.000009469 31 6 -0.000002204 -0.000007416 -0.000002016 32 1 0.000003640 -0.000006070 -0.000004169 33 1 0.000007313 -0.000013034 -0.000011261 34 1 0.000022321 0.000040851 0.000018946 35 1 0.000002285 0.000011925 0.000023492 36 1 -0.000007518 -0.000023990 -0.000007634 37 1 0.000004831 -0.000012904 0.000004739 38 1 -0.000001131 -0.000004041 -0.000007808 39 1 -0.000041449 -0.000072424 -0.000009325 40 1 -0.000031759 -0.000084257 -0.000004939 41 1 0.000011285 0.000021022 0.000009023 42 1 0.000004506 0.000010291 0.000004361 43 1 -0.000004632 -0.000005262 -0.000000931 44 1 -0.000012611 -0.000007784 0.000023730 45 1 0.000002173 0.000004496 0.000002987 46 1 0.000002542 0.000003888 -0.000005442 47 1 -0.000001676 0.000001618 -0.000001965 48 1 0.000006392 0.000001868 0.000001509 ------------------------------------------------------------------- Cartesian Forces: Max 0.015210343 RMS 0.002607490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022335558 RMS 0.001385731 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313324 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27640 0.00001 0.00000 0.00002 0.00002 3.27642 R2 3.24697 -0.00002 0.00000 -0.00004 -0.00004 3.24693 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54007 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65289 -0.00001 0.00000 -0.00001 -0.00001 2.65287 R6 1.84013 -0.00001 0.00000 -0.00001 -0.00001 1.84012 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73450 0.00000 0.00000 -0.00001 -0.00001 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46159 -0.00001 0.00000 -0.00002 -0.00002 2.46158 R14 2.60720 -0.00001 0.00000 -0.00002 -0.00002 2.60718 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93586 0.00001 0.00000 0.00001 0.00001 2.93587 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06046 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95533 0.00000 0.00000 0.00000 0.00000 2.95534 R22 2.88408 0.00000 0.00000 0.00001 0.00001 2.88409 R23 2.90182 0.00000 0.00000 -0.00001 -0.00001 2.90181 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58140 0.00000 0.00000 0.00000 0.00000 2.58140 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78699 -0.00003 0.00000 -0.00007 -0.00007 2.78692 R32 2.71319 -0.00044 0.00000 -0.00097 -0.00097 2.71221 R33 2.64590 0.00006 0.00000 0.00013 0.00013 2.64603 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64511 R35 2.61832 -0.00008 0.00000 -0.00017 -0.00017 2.61815 R36 2.04928 -0.00001 0.00000 -0.00001 -0.00001 2.04927 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04826 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64353 0.00016 0.00000 0.00035 0.00035 2.64388 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61938 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04756 0.00000 0.00000 -0.00001 -0.00001 2.04755 R43 2.63366 0.00000 0.00000 0.00000 0.00000 2.63366 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61583 0.00000 0.00000 0.00000 0.00000 2.61583 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56304 0.00000 0.00000 0.00001 0.00001 1.56305 A2 1.86167 0.00000 0.00000 0.00000 0.00000 1.86168 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11160 -0.00001 0.00000 -0.00001 -0.00001 2.11159 A5 2.25670 0.00001 0.00000 0.00001 0.00001 2.25672 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95821 -0.00001 0.00000 -0.00003 -0.00003 1.95818 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15111 0.00000 0.00000 0.00000 0.00000 2.15111 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20984 0.00000 0.00000 0.00000 0.00000 2.20984 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90161 0.00001 0.00000 0.00002 0.00002 1.90163 A17 1.85934 0.00000 0.00000 -0.00001 -0.00001 1.85933 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91779 0.00001 0.00000 0.00001 0.00001 1.91780 A20 1.89770 -0.00001 0.00000 -0.00002 -0.00002 1.89768 A21 1.91403 0.00001 0.00000 0.00002 0.00002 1.91404 A22 1.92937 0.00002 0.00000 0.00004 0.00004 1.92941 A23 1.86908 0.00000 0.00000 0.00001 0.00001 1.86909 A24 1.91532 0.00000 0.00000 -0.00001 -0.00001 1.91531 A25 1.90862 -0.00003 0.00000 -0.00006 -0.00006 1.90857 A26 1.92684 0.00000 0.00000 0.00001 0.00001 1.92685 A27 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A28 1.92734 0.00000 0.00000 0.00000 0.00000 1.92734 A29 1.88479 -0.00002 0.00000 -0.00004 -0.00004 1.88475 A30 1.91426 0.00002 0.00000 0.00004 0.00004 1.91429 A31 1.90240 0.00001 0.00000 0.00002 0.00002 1.90242 A32 1.88996 -0.00001 0.00000 -0.00001 -0.00001 1.88995 A33 1.92221 0.00000 0.00000 0.00000 0.00000 1.92221 A34 1.92590 0.00000 0.00000 0.00001 0.00001 1.92591 A35 1.92863 0.00000 0.00000 -0.00001 -0.00001 1.92863 A36 1.89893 0.00000 0.00000 0.00000 0.00000 1.89894 A37 1.89639 0.00000 0.00000 -0.00001 -0.00001 1.89638 A38 1.89104 0.00000 0.00000 0.00000 0.00000 1.89105 A39 1.98460 0.00000 0.00000 0.00000 0.00000 1.98460 A40 2.14492 0.00000 0.00000 -0.00001 -0.00001 2.14491 A41 2.15349 0.00000 0.00000 0.00001 0.00001 2.15350 A42 1.92619 -0.00001 0.00000 -0.00002 -0.00002 1.92617 A43 2.10964 0.00000 0.00000 0.00001 0.00001 2.10965 A44 2.24714 0.00001 0.00000 0.00001 0.00001 2.24716 A45 1.99263 0.00002 0.00000 0.00004 0.00004 1.99267 A46 2.08193 -0.00001 0.00000 -0.00002 -0.00002 2.08191 A47 2.20857 -0.00001 0.00000 -0.00002 -0.00002 2.20855 A48 2.11354 -0.00002 0.00000 -0.00005 -0.00005 2.11349 A49 2.09081 -0.00003 0.00000 -0.00006 -0.00006 2.09075 A50 2.07883 0.00005 0.00000 0.00011 0.00011 2.07894 A51 2.10663 0.00001 0.00000 0.00001 0.00001 2.10664 A52 2.10021 0.00001 0.00000 0.00001 0.00001 2.10022 A53 2.07621 -0.00001 0.00000 -0.00003 -0.00003 2.07618 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09517 0.00003 0.00000 0.00006 0.00006 2.09523 A57 2.09188 -0.00002 0.00000 -0.00005 -0.00005 2.09184 A58 2.09360 -0.00002 0.00000 -0.00004 -0.00004 2.09356 A59 2.09770 0.00004 0.00000 0.00009 0.00009 2.09778 A60 2.08849 -0.00005 0.00000 -0.00011 -0.00011 2.08838 A61 2.09501 0.00003 0.00000 0.00006 0.00006 2.09507 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09973 A63 2.10636 0.00000 0.00000 0.00001 0.00001 2.10637 A64 2.08512 0.00001 0.00000 0.00001 0.00001 2.08513 A65 2.09170 -0.00001 0.00000 -0.00002 -0.00002 2.09167 A66 2.09904 0.00000 0.00000 -0.00001 -0.00001 2.09903 A67 2.13980 0.00001 0.00000 0.00001 0.00001 2.13981 A68 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09308 A70 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13783 0.00000 0.00000 0.00000 0.00000 2.13783 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10178 0.00000 0.00000 0.00000 0.00000 2.10178 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A81 2.08397 0.00000 0.00000 0.00001 0.00001 2.08398 A82 2.05152 0.00000 0.00000 0.00000 0.00000 2.05152 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 A85 3.14312 -0.00005 0.00000 -0.00011 -0.00011 3.14302 D1 0.00094 -0.00002 0.00000 -0.00003 -0.00003 0.00091 D2 3.12308 0.00007 0.00000 0.00016 0.00016 3.12324 D3 0.00733 0.00002 0.00000 0.00004 0.00004 0.00737 D4 -3.11426 0.00001 0.00000 0.00002 0.00002 -3.11424 D5 1.25209 -0.00002 0.00000 -0.00004 -0.00004 1.25205 D6 -0.86201 -0.00003 0.00000 -0.00006 -0.00006 -0.86207 D7 -2.96180 -0.00004 0.00000 -0.00010 -0.00010 -2.96190 D8 0.00570 0.00000 0.00000 -0.00001 -0.00001 0.00569 D9 3.08395 0.00002 0.00000 0.00004 0.00004 3.08399 D10 -0.00683 -0.00001 0.00000 -0.00001 -0.00001 -0.00684 D11 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D12 -3.07824 -0.00003 0.00000 -0.00006 -0.00006 -3.07830 D13 0.07059 -0.00002 0.00000 -0.00005 -0.00005 0.07054 D14 -1.58701 -0.00002 0.00000 -0.00004 -0.00004 -1.58706 D15 2.55462 -0.00002 0.00000 -0.00005 -0.00005 2.55457 D16 0.51021 -0.00001 0.00000 -0.00003 -0.00003 0.51018 D17 1.47744 0.00000 0.00000 0.00001 0.00001 1.47746 D18 -0.66410 0.00000 0.00000 0.00000 0.00000 -0.66410 D19 -2.70851 0.00001 0.00000 0.00002 0.00002 -2.70849 D20 -0.00294 0.00001 0.00000 0.00002 0.00002 -0.00292 D21 3.13171 0.00000 0.00000 0.00001 0.00001 3.13172 D22 -0.00096 -0.00001 0.00000 -0.00003 -0.00003 -0.00098 D23 -3.13548 -0.00001 0.00000 -0.00001 -0.00001 -3.13549 D24 0.00462 0.00001 0.00000 0.00002 0.00002 0.00464 D25 3.13863 0.00001 0.00000 0.00002 0.00002 3.13865 D26 -0.00896 0.00001 0.00000 0.00001 0.00001 -0.00894 D27 -3.13099 -0.00008 0.00000 -0.00018 -0.00018 -3.13117 D28 0.01499 0.00001 0.00000 0.00002 0.00002 0.01501 D29 -3.13734 0.00003 0.00000 0.00007 0.00007 -3.13727 D30 0.94566 -0.00001 0.00000 -0.00002 -0.00002 0.94564 D31 3.06821 0.00001 0.00000 0.00003 0.00003 3.06824 D32 -1.09900 0.00000 0.00000 0.00000 0.00000 -1.09900 D33 3.07063 0.00000 0.00000 0.00000 0.00000 3.07062 D34 -1.09001 0.00002 0.00000 0.00005 0.00005 -1.08996 D35 1.02597 0.00001 0.00000 0.00002 0.00002 1.02598 D36 -1.11712 -0.00001 0.00000 -0.00002 -0.00002 -1.11714 D37 1.00543 0.00001 0.00000 0.00003 0.00003 1.00546 D38 3.12140 0.00000 0.00000 0.00000 0.00000 3.12140 D39 -1.03906 -0.00002 0.00000 -0.00005 -0.00005 -1.03911 D40 1.09234 0.00000 0.00000 0.00000 0.00000 1.09234 D41 -3.12735 -0.00002 0.00000 -0.00005 -0.00005 -3.12740 D42 3.13079 -0.00004 0.00000 -0.00009 -0.00009 3.13070 D43 -1.02099 -0.00002 0.00000 -0.00004 -0.00004 -1.02103 D44 1.04250 -0.00004 0.00000 -0.00009 -0.00009 1.04242 D45 1.02581 -0.00001 0.00000 -0.00001 -0.00001 1.02580 D46 -3.12597 0.00001 0.00000 0.00003 0.00003 -3.12594 D47 -1.06248 -0.00001 0.00000 -0.00001 -0.00001 -1.06249 D48 -0.02648 -0.00002 0.00000 -0.00005 -0.00005 -0.02653 D49 -3.13760 -0.00001 0.00000 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0.31875 D68 -2.84404 0.00003 0.00000 0.00007 0.00007 -2.84397 D69 -0.01398 -0.00002 0.00000 -0.00005 -0.00005 -0.01403 D70 3.13927 -0.00004 0.00000 -0.00010 -0.00010 3.13917 D71 3.10559 -0.00001 0.00000 -0.00002 -0.00002 3.10557 D72 -0.02435 -0.00003 0.00000 -0.00007 -0.00007 -0.02441 D73 2.84829 -0.00007 0.00000 -0.00017 -0.00017 2.84812 D74 -0.29158 -0.00008 0.00000 -0.00018 -0.00018 -0.29175 D75 -0.30549 -0.00005 0.00000 -0.00012 -0.00012 -0.30561 D76 2.83783 -0.00006 0.00000 -0.00013 -0.00013 2.83770 D77 3.13053 0.00003 0.00000 0.00007 0.00007 3.13059 D78 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02879 D79 -0.01278 0.00004 0.00000 0.00008 0.00008 -0.01271 D80 3.11109 0.00000 0.00000 0.00001 0.00001 3.11110 D81 -3.13590 0.00002 0.00000 0.00005 0.00005 -3.13586 D82 0.00193 -0.00006 0.00000 -0.00013 -0.00013 0.00181 D83 0.00738 0.00002 0.00000 0.00004 0.00004 0.00742 D84 -3.13796 -0.00006 0.00000 -0.00014 -0.00014 -3.13810 D85 0.00923 -0.00006 0.00000 -0.00014 -0.00014 0.00909 D86 3.13989 -0.00001 0.00000 -0.00003 -0.00003 3.13986 D87 -3.11489 -0.00003 0.00000 -0.00007 -0.00007 -3.11496 D88 0.01577 0.00002 0.00000 0.00004 0.00004 0.01581 D89 3.13696 0.00006 0.00000 0.00013 0.00013 3.13709 D90 -0.00020 0.00004 0.00000 0.00008 0.00008 -0.00012 D91 0.00627 0.00001 0.00000 0.00002 0.00002 0.00630 D92 -3.13088 -0.00001 0.00000 -0.00003 -0.00003 -3.13091 D93 3.14091 -0.00001 0.00000 -0.00002 -0.00002 3.14090 D94 0.00079 0.00003 0.00000 0.00006 0.00006 0.00085 D95 -0.00512 0.00002 0.00000 0.00003 0.00003 -0.00509 D96 3.13795 0.00005 0.00000 0.00011 0.00011 3.13805 D97 0.00146 -0.00004 0.00000 -0.00009 -0.00009 0.00137 D98 -3.13636 0.00004 0.00000 0.00008 0.00008 -3.13628 D99 3.14158 -0.00007 0.00000 -0.00017 -0.00017 3.14141 D100 0.00375 0.00000 0.00000 0.00001 0.00001 0.00376 D101 -3.11188 0.00004 0.00000 0.00009 0.00009 -3.11179 D102 0.02538 0.00000 0.00000 0.00000 0.00000 0.02537 D103 0.00087 0.00002 0.00000 0.00005 0.00005 0.00093 D104 3.13813 -0.00002 0.00000 -0.00004 -0.00004 3.13809 D105 -0.02102 -0.00003 0.00000 -0.00007 -0.00007 -0.02109 D106 3.11051 -0.00003 0.00000 -0.00007 -0.00007 3.11044 D107 -3.13305 -0.00002 0.00000 -0.00003 -0.00003 -3.13308 D108 -0.00151 -0.00002 0.00000 -0.00004 -0.00004 -0.00155 D109 3.14085 -0.00004 0.00000 -0.00009 -0.00009 3.14076 D110 0.00034 -0.00002 0.00000 -0.00003 -0.00003 0.00030 D111 0.00363 0.00000 0.00000 0.00000 0.00000 0.00363 D112 -3.13689 0.00003 0.00000 0.00006 0.00006 -3.13683 D113 -3.14147 0.00002 0.00000 0.00005 0.00005 -3.14142 D114 -0.00027 0.00002 0.00000 0.00004 0.00004 -0.00023 D115 -0.00097 0.00000 0.00000 -0.00001 -0.00001 -0.00097 D116 3.14024 -0.00001 0.00000 -0.00002 -0.00002 3.14022 D117 0.00035 0.00001 0.00000 0.00002 0.00002 0.00037 D118 3.14103 0.00001 0.00000 0.00002 0.00002 3.14105 D119 -3.14085 0.00002 0.00000 0.00004 0.00004 -3.14081 D120 -0.00017 0.00001 0.00000 0.00003 0.00003 -0.00014 D121 3.13262 0.00000 0.00000 -0.00001 -0.00001 3.13261 D122 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D123 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D124 -3.13980 0.00000 0.00000 0.00001 0.00001 -3.13979 Item Value Threshold Converged? Maximum Force 0.022336 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032661 0.000006 NO RMS Displacement 0.003133 0.000004 NO Predicted change in Energy=-6.578597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994455 7.919799 6.672999 2 9 0 -2.008107 10.819610 2.841175 3 9 0 2.394337 9.462905 -0.013745 4 8 0 1.073765 8.394815 4.463677 5 7 0 1.124529 11.165249 5.086700 6 7 0 2.152885 10.898540 5.923290 7 7 0 2.719235 12.532836 4.466235 8 7 0 -0.509091 7.364737 6.488564 9 7 0 3.775991 4.294819 11.975309 10 6 0 3.080134 11.743376 5.512484 11 6 0 1.482794 12.134629 4.226471 12 6 0 -0.100668 10.397446 5.143844 13 6 0 -0.063679 9.171049 4.190823 14 6 0 -1.364254 8.321721 4.372256 15 6 0 -1.373936 7.105597 3.434744 16 6 0 -1.497145 7.862175 5.800742 17 6 0 -2.210836 7.229255 8.037298 18 6 0 -0.890458 7.008298 7.765658 19 6 0 2.997101 4.750311 11.274033 20 6 0 0.110262 6.432085 8.682993 21 6 0 -0.119667 6.379226 10.063192 22 6 0 0.820533 5.824336 10.916206 23 6 0 2.017606 5.321079 10.393843 24 6 0 2.263692 5.377777 9.017742 25 6 0 1.313105 5.929553 8.173204 26 6 0 0.058883 9.654843 2.748537 27 6 0 1.180400 9.324804 1.989851 28 6 0 1.300989 9.797155 0.693072 29 6 0 0.339697 10.599587 0.101198 30 6 0 -0.784611 10.935612 0.846996 31 6 0 -0.903572 10.462109 2.142278 32 1 0 4.049093 11.796415 5.988223 33 1 0 0.820118 12.514626 3.462310 34 1 0 0.913881 7.955768 5.317999 35 1 0 -2.219165 8.959356 4.136434 36 1 0 -2.760710 7.011283 8.940605 37 1 0 -1.032239 6.788381 10.482457 38 1 0 0.636604 5.788200 11.983757 39 1 0 3.193031 4.990263 8.616281 40 1 0 1.498398 5.970524 7.106434 41 1 0 1.954099 8.703572 2.420409 42 1 0 0.468800 10.951366 -0.915083 43 1 0 -1.568370 11.560522 0.435911 44 1 0 -0.939234 11.049698 4.897948 45 1 0 -0.208816 10.062092 6.175691 46 1 0 -0.493625 6.485111 3.614871 47 1 0 -2.269634 6.503308 3.603136 48 1 0 -1.367053 7.427188 2.390904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905574 0.000000 3 F 8.725411 5.419661 0.000000 4 O 4.653724 4.243828 4.788741 0.000000 5 N 5.478624 3.869787 5.524937 2.840077 0.000000 6 N 5.994170 5.178756 6.112915 3.092509 1.352233 7 N 7.667866 5.284290 5.440612 4.453178 2.190515 8 N 2.553260 5.242770 7.423761 2.768873 4.367818 9 N 9.332412 12.627791 13.128423 8.974219 10.083948 10 C 7.270981 5.820604 6.017481 4.042076 2.083246 11 C 6.617858 3.979285 5.093962 3.769586 1.344636 12 C 4.105003 3.019740 5.805097 2.419184 1.447030 13 C 4.039340 2.884459 4.879079 1.403840 2.488225 14 C 2.848247 2.999701 5.887810 2.440826 3.845792 15 C 3.711509 3.814235 5.625731 2.951614 5.045003 16 C 1.733807 4.215037 7.177341 2.946358 4.277070 17 C 1.718203 6.319134 9.540237 4.991783 5.943294 18 C 2.539988 6.326592 8.793980 4.084566 5.340153 19 C 8.192307 11.532631 12.246869 7.960061 9.107198 20 C 3.986556 7.606885 9.488736 4.752186 6.030332 21 C 4.704379 8.685663 10.833926 6.069716 7.015662 22 C 6.078643 9.907577 11.626688 6.950296 7.912074 23 C 6.761566 10.172660 11.207789 6.745781 7.944664 24 C 6.293473 9.274254 9.913279 5.590881 7.088414 25 C 4.976621 7.960756 8.982191 4.460424 6.080673 26 C 5.266370 2.374387 3.622345 2.357830 2.980593 27 C 6.429256 3.622951 2.346723 2.645008 3.602893 28 C 7.598343 4.075521 1.344144 4.029348 4.605082 29 C 7.841327 3.614978 2.350916 4.942783 5.078500 30 C 6.922488 2.342466 3.607693 4.794746 4.655388 31 C 5.600228 1.355087 4.064855 3.684082 3.643792 32 H 8.068992 6.895486 6.648843 4.769455 3.124770 33 H 6.780260 3.355256 4.886116 4.247342 2.133571 34 H 4.136714 4.782704 5.735042 0.973751 3.224692 35 H 2.848845 2.276573 6.225909 3.356960 4.116947 36 H 2.453992 7.229994 10.619103 6.054770 6.870452 37 H 4.431972 8.694385 11.360667 6.575834 7.274808 38 H 6.777349 10.765519 12.670167 7.971020 8.759003 39 H 7.116425 9.715193 9.752937 5.772901 7.407233 40 H 4.916631 7.348582 7.981001 3.611325 5.586079 41 H 6.571682 4.511511 2.587567 2.246167 3.722519 42 H 8.874881 4.501322 2.595307 5.986067 6.041284 43 H 7.361375 2.554919 4.506133 5.764155 5.388672 44 H 4.143791 2.329323 6.144537 3.359934 2.075596 45 H 3.549157 3.863972 6.741257 2.712161 2.044668 46 H 4.202930 4.656194 5.511300 2.612308 5.166081 47 H 3.457725 4.390837 6.602550 3.936578 5.954410 48 H 4.607325 3.481698 4.906580 3.345188 5.239122 6 7 8 9 10 6 N 0.000000 7 N 2.261566 0.000000 8 N 4.460204 6.420370 0.000000 9 N 9.103326 11.196778 7.608594 0.000000 10 C 1.319962 1.359460 5.745238 9.886017 0.000000 11 C 2.203663 1.320925 5.642388 11.259035 2.087679 12 C 2.436623 3.601513 3.342515 9.946832 3.473460 13 C 3.301336 4.372879 2.956479 9.955848 4.271676 14 C 4.627739 5.866617 2.475051 10.022199 5.723673 15 C 5.746107 6.875532 3.184482 10.361636 6.757569 16 C 4.749448 6.432250 1.302611 8.868894 6.008186 17 C 6.080687 8.073789 2.304966 7.743446 7.399078 18 C 5.271645 7.378116 1.379659 6.845428 6.577489 19 C 8.194137 10.343646 6.483003 1.142774 9.061198 20 C 5.633604 7.861739 2.463525 5.370738 6.861638 21 C 6.536626 8.789323 3.728385 4.814260 7.727987 22 C 7.242370 9.497955 4.872859 3.492257 8.327127 23 C 7.149281 9.361531 5.080546 2.578016 8.136494 24 C 6.329829 8.492267 4.246537 3.493860 7.312610 25 C 5.518893 7.702088 2.866734 4.816033 6.633428 26 C 4.001335 4.279113 4.422102 11.299561 4.596666 27 C 4.346760 4.334970 5.189862 11.478120 4.676263 28 C 5.412389 4.871564 6.540701 12.794147 5.493621 29 C 6.105226 5.334155 7.209934 13.876338 6.172542 30 C 5.865067 5.284596 6.682391 13.738216 6.111916 31 C 4.881440 4.776340 5.351591 12.514882 5.373067 32 H 2.099047 2.151112 6.377080 9.601757 1.080750 33 H 3.231783 2.148219 6.119343 12.197277 3.147334 34 H 3.249833 4.993431 1.935043 8.118744 4.367660 35 H 5.105694 6.104614 3.316576 10.915483 6.142219 36 H 6.954019 8.974260 3.347719 7.701758 8.261973 37 H 6.915521 9.125089 4.069036 5.618322 8.134139 38 H 8.071180 10.312158 5.830544 3.476494 9.127560 39 H 6.575853 8.621935 4.885798 3.479448 7.433091 40 H 5.110140 7.178094 2.521033 5.630396 6.194223 41 H 4.138548 4.408412 4.940614 10.679537 4.479877 42 H 7.042888 6.043516 8.284574 14.879830 6.982834 43 H 6.663129 5.964266 7.440517 14.646172 6.885756 44 H 3.261192 3.971205 4.036585 10.860515 4.124823 45 H 2.518131 4.195271 2.731992 9.098115 3.752833 46 H 5.640139 6.900889 3.005344 9.639706 6.634911 47 H 6.652808 7.873307 3.488160 10.560317 7.728127 48 H 6.076018 6.860932 4.186982 11.319164 6.939108 11 12 13 14 15 11 C 0.000000 12 C 2.523238 0.000000 13 C 3.343001 1.553598 0.000000 14 C 4.760798 2.549633 1.563896 0.000000 15 C 5.837713 3.921544 2.560180 1.535572 0.000000 16 C 5.441712 2.968040 2.521867 1.506457 2.487074 17 C 7.226895 4.781456 4.814169 3.916978 4.679658 18 C 6.666141 4.357063 4.259167 3.669433 4.358904 19 C 10.319371 8.891879 8.892871 8.911280 9.279429 20 C 7.366372 5.319225 5.264197 4.932278 5.495505 21 C 8.352237 6.351885 6.502471 6.140769 6.785067 22 C 9.220138 7.421732 7.563934 7.337132 7.901241 23 C 9.205812 7.603886 7.591539 7.529963 7.944566 24 C 8.319924 6.767153 6.565418 6.588576 6.883863 25 C 7.355845 5.580129 5.316219 5.228567 5.572815 26 C 3.218874 2.512850 1.526194 2.537518 3.003748 27 C 3.604030 3.569226 2.532914 3.627299 3.679297 28 C 4.240488 4.704717 3.806388 4.776695 4.681502 29 C 4.547626 5.065873 4.350686 5.131673 5.124162 30 C 4.242595 4.384097 3.848975 4.426722 4.659694 31 C 3.582726 3.107770 2.562966 3.125106 3.627379 32 H 3.131142 4.459888 5.199815 6.632433 7.611391 33 H 1.080499 2.856196 3.534308 4.814554 5.837142 34 H 4.356371 2.649798 1.924333 2.493642 3.082783 35 H 4.878008 2.751546 2.166539 1.092274 2.154809 36 H 8.153470 5.740847 5.873585 4.953499 5.678604 37 H 8.604948 6.511065 6.797049 6.308401 7.063119 38 H 10.058265 8.280890 8.524311 8.267836 8.880509 39 H 8.557880 7.221074 6.904333 7.062521 7.223583 40 H 6.803722 5.099649 4.602634 4.604198 4.797917 41 H 3.905911 3.808986 2.724762 3.868718 3.828605 42 H 5.372510 6.110787 5.433538 6.183128 6.091519 43 H 4.899750 5.066708 4.698196 5.101598 5.373747 44 H 2.737550 1.090454 2.189964 2.810489 4.229168 45 H 3.310047 1.090351 2.180533 2.759765 4.196565 46 H 6.016422 4.218832 2.780439 2.169047 1.091969 47 H 6.795663 4.716196 3.511190 2.172070 1.092421 48 H 5.800942 4.243212 2.824809 2.173926 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431487 0.000000 18 C 2.226673 1.366019 0.000000 19 C 7.735558 6.613941 5.702658 0.000000 20 C 3.596705 2.537695 1.474776 4.227966 0.000000 21 C 4.718588 3.033115 2.503700 3.719373 1.400219 22 C 5.974311 4.410341 3.775607 2.453368 2.420968 23 C 6.317217 5.203284 4.267423 1.435242 2.792724 24 C 5.537619 4.940712 3.764967 2.454068 2.420926 25 C 4.154649 3.758438 2.487061 3.720430 1.399734 26 C 3.866631 6.245487 5.751257 10.265069 6.753264 27 C 4.881744 7.243165 6.558552 10.508208 7.369611 28 C 6.136936 8.536081 7.912119 11.845005 8.751020 29 C 6.584240 8.991444 8.553046 12.888292 9.542951 30 C 5.873101 8.214113 7.956311 12.699700 9.082147 31 C 4.527288 6.849201 6.599347 11.455515 7.749187 32 H 6.802510 8.015259 7.105245 8.870967 7.179987 33 H 5.699409 7.619209 7.194756 11.227059 8.047156 34 H 2.460660 4.205504 3.185024 7.077365 3.780290 35 H 2.120151 4.267326 4.329360 9.791364 5.699520 36 H 3.489893 1.079739 2.208699 6.611298 2.940122 37 H 4.825726 2.749957 2.729370 4.584310 2.161094 38 H 6.861774 5.075342 4.648969 2.674484 3.403920 39 H 6.178422 5.877932 4.633671 2.675745 3.403934 40 H 3.775773 4.026081 2.686669 4.593899 2.150697 41 H 4.903640 7.146310 6.287857 9.752065 6.912260 42 H 7.649205 10.058811 9.630713 13.907549 10.614872 43 H 6.516460 8.772327 8.654912 13.589974 9.855609 44 H 3.359554 5.105710 4.955709 9.789354 6.062207 45 H 2.576822 3.936831 3.509742 8.030318 4.423271 46 H 2.771533 4.802128 4.202409 8.594036 5.104248 47 H 2.696800 4.493579 4.414038 9.468587 5.610162 48 H 3.439932 5.712523 5.412079 10.252877 6.539348 21 22 23 24 25 21 C 0.000000 22 C 1.385464 0.000000 23 C 2.407684 1.399684 0.000000 24 C 2.788596 2.426167 1.399081 0.000000 25 C 2.413938 2.788864 2.407863 1.386116 0.000000 26 C 8.016591 9.053381 9.003822 7.903000 6.699094 27 C 8.691689 9.594926 9.346540 8.132884 7.055437 28 C 10.074703 10.978460 10.707649 9.474060 8.420858 29 C 10.828841 11.832102 11.688309 10.510653 9.376248 30 C 10.302479 11.405727 11.424434 10.341313 9.117804 31 C 8.945687 10.072899 10.151443 9.118881 7.863191 32 H 7.958006 8.388942 8.091131 7.318781 6.832265 33 H 9.060793 10.016014 10.061175 9.158676 8.111642 34 H 5.105934 5.990963 5.824430 4.707029 3.523793 35 H 6.796428 8.064331 8.387041 7.533318 6.160531 36 H 2.938505 4.258773 5.272665 5.283835 4.284275 37 H 1.084425 2.133140 3.385614 3.872771 3.401599 38 H 2.147051 1.083883 2.157127 3.407801 3.872719 39 H 3.872563 3.407944 2.156569 1.083979 2.147721 40 H 3.395231 3.872368 3.390931 2.142457 1.083517 41 H 8.253195 9.041766 8.661463 7.394698 6.418777 42 H 11.906858 12.899207 12.727558 11.530288 10.417697 43 H 11.028559 12.183894 12.286183 11.249838 9.993818 44 H 7.011757 8.162145 8.471413 7.707277 6.481991 45 H 5.355755 6.441321 6.725100 6.011103 4.835719 46 H 6.460024 7.448029 7.322275 6.166036 4.934705 47 H 6.809558 7.968132 8.117375 7.150931 5.835300 48 H 7.843355 8.946253 8.940842 7.829264 6.546843 26 27 28 29 30 26 C 0.000000 27 C 1.393675 0.000000 28 C 2.405829 1.385385 0.000000 29 C 2.824855 2.428758 1.385026 0.000000 30 C 2.442889 2.786053 2.381072 1.390394 0.000000 31 C 1.394829 2.378999 2.720744 2.393873 1.384237 32 H 5.568094 5.506836 6.291879 7.060388 7.109000 33 H 3.044226 3.531700 3.909548 3.898109 3.450842 34 H 3.196875 3.608582 4.993046 5.876605 5.635087 35 H 2.756712 4.037129 4.995010 5.051857 4.096819 36 H 7.299331 8.318517 9.606263 10.031131 9.209334 37 H 8.319897 9.135293 10.503748 11.143521 10.492996 38 H 10.028658 10.615152 11.999695 12.823136 12.350836 39 H 8.124753 8.169976 9.458502 10.588327 10.560805 40 H 5.885378 6.126316 7.470829 8.476093 8.309320 41 H 2.145793 1.081628 2.146199 3.402927 3.867578 42 H 3.907827 3.404514 2.147302 1.083163 2.162454 43 H 3.409957 3.868967 3.377694 2.162441 1.083412 44 H 2.749878 3.990632 4.926301 4.984685 4.055507 45 H 3.461633 4.471552 5.692874 6.122846 5.430430 46 H 3.332116 3.675174 4.767303 5.474417 5.249072 47 H 4.010549 4.739859 5.662795 5.987628 5.426502 48 H 2.669015 3.201766 3.951938 4.268473 3.877103 31 32 33 34 35 31 C 0.000000 32 H 6.410971 0.000000 33 H 2.987712 4.162011 0.000000 34 H 4.435097 5.002931 4.922962 0.000000 35 H 2.822358 7.125242 4.725635 3.495606 0.000000 36 H 7.846937 8.831052 8.551072 5.245755 5.212324 37 H 9.114353 8.431991 9.246814 5.641082 6.811310 38 H 11.003285 9.148233 10.857879 7.014810 8.932644 39 H 9.414667 7.345968 9.423915 4.986723 8.069361 40 H 7.112429 6.457357 7.520969 2.735207 5.619101 41 H 3.366911 5.165653 4.110426 3.168169 4.519546 42 H 3.386773 7.822291 4.661414 6.929864 6.058966 43 H 2.135452 7.901880 3.971685 6.556722 4.569843 44 H 2.817845 5.160396 2.702294 3.630823 2.566642 45 H 4.112313 4.601392 3.799482 2.536274 3.068566 46 H 4.260645 7.380991 6.172864 2.654158 3.061275 47 H 4.435351 8.580905 6.760351 3.896814 2.513787 48 H 3.080157 7.833612 5.640359 3.748326 2.473966 36 37 38 39 40 36 H 0.000000 37 H 2.326931 0.000000 38 H 4.722124 2.457499 0.000000 39 H 6.295772 4.956687 4.302548 0.000000 40 H 4.752617 4.297737 4.956230 2.472312 0.000000 41 H 8.222301 8.808109 10.084286 7.328877 5.443900 42 H 11.094529 12.226507 13.894838 11.567328 9.498084 43 H 9.718388 11.135253 13.097113 11.522053 9.227623 44 H 5.997470 7.025255 8.965228 8.223039 6.051237 45 H 4.844002 5.472061 7.260477 6.576663 4.530099 46 H 5.812055 6.895348 8.473568 6.390626 4.052650 47 H 5.384029 6.995532 8.899011 7.567141 5.172525 48 H 6.709236 8.123633 9.935983 8.092483 5.706918 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950574 2.519190 0.000000 44 H 4.473688 5.981936 4.535034 0.000000 45 H 4.541577 7.178373 6.085947 1.772428 0.000000 46 H 3.512785 6.433830 6.084460 4.762385 4.408369 47 H 4.907130 6.906413 6.008203 4.910821 4.850768 48 H 3.558100 5.169113 4.576786 4.426158 4.754876 46 47 48 46 H 0.000000 47 H 1.776141 0.000000 48 H 1.774396 1.771360 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321732 0.0730106 0.0655193 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8794429415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.8369878404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000117 0.000269 -0.000406 Rot= 1.000000 -0.000002 0.000020 0.000006 Ang= 0.00 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3267 3005. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1360 731. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99389928 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000020206 0.000122040 0.000006696 2 9 -0.000008881 -0.000011290 -0.000008033 3 9 0.000016896 0.000027783 0.000009932 4 8 -0.000026109 -0.000035972 -0.000029306 5 7 0.000037753 -0.000062428 -0.000064739 6 7 -0.000011048 0.000018629 0.000019538 7 7 -0.000007029 0.000021294 0.000020295 8 7 0.000006381 0.000057120 0.000016385 9 7 0.029594479 -0.017266099 0.026619449 10 6 0.000003882 -0.000004685 -0.000004803 11 6 -0.000005850 0.000012551 0.000015161 12 6 -0.000009411 0.000056960 -0.000016399 13 6 0.000026687 -0.000010291 0.000051380 14 6 0.000010890 0.000076763 0.000019093 15 6 0.000001326 0.000020933 -0.000013218 16 6 -0.000081011 -0.000218656 -0.000088275 17 6 0.000013651 -0.000027550 -0.000008167 18 6 -0.000022449 -0.000000667 0.000001667 19 6 -0.029034403 0.016889531 -0.026106378 20 6 0.000066634 -0.000008284 0.000067939 21 6 -0.000100422 -0.000040138 -0.000145100 22 6 0.000418134 -0.000044463 -0.000159718 23 6 -0.000662313 0.000394321 -0.000605321 24 6 -0.000068295 0.000032159 0.000429619 25 6 -0.000077482 0.000171372 -0.000026014 26 6 -0.000005481 0.000005794 0.000002403 27 6 -0.000028884 -0.000044899 -0.000022821 28 6 -0.000014616 -0.000021542 -0.000007991 29 6 0.000000431 0.000002343 -0.000000409 30 6 0.000013403 0.000023579 0.000009660 31 6 -0.000003453 -0.000008429 -0.000001972 32 1 0.000003761 -0.000005775 -0.000004042 33 1 0.000007158 -0.000012938 -0.000011136 34 1 0.000012037 0.000030966 0.000031756 35 1 0.000000530 0.000008440 0.000021307 36 1 -0.000001260 -0.000025237 -0.000011128 37 1 -0.000020471 0.000001959 -0.000013334 38 1 -0.000001630 -0.000005550 0.000012078 39 1 -0.000021138 -0.000075966 -0.000013061 40 1 -0.000049837 -0.000068412 -0.000022077 41 1 0.000010109 0.000019752 0.000009152 42 1 0.000004327 0.000009988 0.000004011 43 1 -0.000004497 -0.000005031 -0.000001124 44 1 -0.000011406 -0.000006640 0.000022474 45 1 0.000001935 0.000001104 0.000001463 46 1 0.000002332 0.000003354 -0.000004455 47 1 -0.000001785 0.000002268 -0.000000368 48 1 0.000006215 -0.000000060 -0.000002071 ------------------------------------------------------------------- Cartesian Forces: Max 0.029594479 RMS 0.005064796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043388296 RMS 0.002691638 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312333 RMS(Int)= 0.00000005 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 3.27642 -0.00002 0.00000 -0.00002 -0.00002 3.27640 R2 3.24693 0.00004 0.00000 0.00004 0.00004 3.24698 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54007 R5 2.65287 -0.00001 0.00000 -0.00001 -0.00001 2.65286 R6 1.84012 0.00001 0.00000 0.00001 0.00001 1.84014 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46158 0.00002 0.00000 0.00002 0.00002 2.46160 R14 2.60718 0.00001 0.00000 0.00001 0.00001 2.60719 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93587 0.00000 0.00000 0.00000 0.00000 2.93588 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95534 -0.00001 0.00000 -0.00001 -0.00001 2.95533 R22 2.88409 0.00001 0.00000 0.00001 0.00001 2.88410 R23 2.90181 0.00000 0.00000 -0.00001 -0.00001 2.90181 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R27 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58140 0.00000 0.00000 0.00000 0.00000 2.58140 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78692 0.00006 0.00000 0.00007 0.00007 2.78699 R32 2.71221 0.00085 0.00000 0.00098 0.00098 2.71319 R33 2.64603 -0.00012 0.00000 -0.00013 -0.00013 2.64590 R34 2.64511 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61815 0.00015 0.00000 0.00017 0.00017 2.61832 R36 2.04927 0.00001 0.00000 0.00002 0.00002 2.04928 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04826 R39 2.64388 -0.00030 0.00000 -0.00035 -0.00035 2.64353 R40 2.61938 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04755 0.00001 0.00000 0.00001 0.00001 2.04756 R43 2.63366 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61583 0.00000 0.00000 0.00000 0.00000 2.61583 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56305 -0.00001 0.00000 -0.00001 -0.00001 1.56304 A2 1.86168 -0.00001 0.00000 -0.00001 -0.00001 1.86167 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11159 0.00000 0.00000 0.00000 0.00000 2.11159 A5 2.25672 0.00000 0.00000 0.00001 0.00001 2.25672 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95818 0.00002 0.00000 0.00002 0.00002 1.95821 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15111 0.00000 0.00000 0.00000 0.00000 2.15111 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92902 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20984 0.00000 0.00000 0.00000 0.00000 2.20984 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90163 0.00001 0.00000 0.00001 0.00001 1.90164 A17 1.85933 0.00000 0.00000 0.00000 0.00000 1.85933 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91780 0.00000 0.00000 0.00000 0.00000 1.91781 A20 1.89768 -0.00001 0.00000 -0.00001 -0.00001 1.89767 A21 1.91404 0.00001 0.00000 0.00001 0.00001 1.91405 A22 1.92941 0.00001 0.00000 0.00001 0.00001 1.92941 A23 1.86909 0.00000 0.00000 0.00000 0.00000 1.86909 A24 1.91531 0.00000 0.00000 0.00000 0.00000 1.91531 A25 1.90857 -0.00003 0.00000 -0.00003 -0.00003 1.90854 A26 1.92685 0.00001 0.00000 0.00001 0.00001 1.92686 A27 1.94391 0.00000 0.00000 0.00000 0.00000 1.94392 A28 1.92734 -0.00002 0.00000 -0.00002 -0.00002 1.92732 A29 1.88475 -0.00001 0.00000 -0.00001 -0.00001 1.88474 A30 1.91429 0.00003 0.00000 0.00003 0.00003 1.91432 A31 1.90242 0.00000 0.00000 0.00000 0.00000 1.90242 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.92221 0.00000 0.00000 0.00000 0.00000 1.92221 A34 1.92591 0.00000 0.00000 0.00000 0.00000 1.92591 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89894 0.00000 0.00000 0.00000 0.00000 1.89894 A37 1.89638 0.00000 0.00000 -0.00001 -0.00001 1.89637 A38 1.89105 0.00000 0.00000 0.00000 0.00000 1.89105 A39 1.98460 0.00000 0.00000 0.00000 0.00000 1.98460 A40 2.14491 0.00002 0.00000 0.00002 0.00002 2.14493 A41 2.15350 -0.00001 0.00000 -0.00001 -0.00001 2.15349 A42 1.92617 0.00002 0.00000 0.00002 0.00002 1.92619 A43 2.10965 0.00000 0.00000 -0.00001 -0.00001 2.10965 A44 2.24716 -0.00001 0.00000 -0.00001 -0.00001 2.24714 A45 1.99267 -0.00003 0.00000 -0.00003 -0.00003 1.99263 A46 2.08191 0.00001 0.00000 0.00001 0.00001 2.08192 A47 2.20855 0.00002 0.00000 0.00003 0.00003 2.20858 A48 2.11349 0.00005 0.00000 0.00005 0.00005 2.11355 A49 2.09075 0.00004 0.00000 0.00005 0.00005 2.09080 A50 2.07894 -0.00009 0.00000 -0.00010 -0.00010 2.07884 A51 2.10664 -0.00001 0.00000 -0.00002 -0.00002 2.10663 A52 2.10022 -0.00001 0.00000 -0.00002 -0.00002 2.10021 A53 2.07618 0.00003 0.00000 0.00003 0.00003 2.07621 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09523 -0.00005 0.00000 -0.00005 -0.00005 2.09517 A57 2.09184 0.00005 0.00000 0.00005 0.00005 2.09189 A58 2.09356 0.00003 0.00000 0.00003 0.00003 2.09359 A59 2.09778 -0.00007 0.00000 -0.00008 -0.00008 2.09770 A60 2.08838 0.00009 0.00000 0.00011 0.00011 2.08849 A61 2.09507 -0.00005 0.00000 -0.00006 -0.00006 2.09502 A62 2.09973 -0.00005 0.00000 -0.00005 -0.00005 2.09968 A63 2.10637 -0.00001 0.00000 -0.00001 -0.00001 2.10636 A64 2.08513 -0.00001 0.00000 -0.00001 -0.00001 2.08512 A65 2.09167 0.00002 0.00000 0.00003 0.00003 2.09170 A66 2.09903 -0.00001 0.00000 -0.00001 -0.00001 2.09902 A67 2.13981 0.00001 0.00000 0.00001 0.00001 2.13982 A68 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 A69 2.09308 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13783 0.00000 0.00000 0.00000 0.00000 2.13783 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10178 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08310 0.00000 0.00000 0.00000 0.00000 2.08310 A81 2.08398 0.00000 0.00000 0.00001 0.00001 2.08398 A82 2.05152 0.00000 0.00000 -0.00001 -0.00001 2.05151 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14093 0.00002 0.00000 0.00003 0.00003 3.14096 A85 3.14302 -0.00006 0.00000 -0.00007 -0.00007 3.14294 D1 0.00091 -0.00002 0.00000 -0.00002 -0.00002 0.00089 D2 3.12324 0.00007 0.00000 0.00008 0.00008 3.12332 D3 0.00737 0.00002 0.00000 0.00002 0.00002 0.00739 D4 -3.11424 0.00001 0.00000 0.00001 0.00001 -3.11423 D5 1.25205 -0.00002 0.00000 -0.00002 -0.00002 1.25203 D6 -0.86207 -0.00002 0.00000 -0.00003 -0.00003 -0.86210 D7 -2.96190 -0.00004 0.00000 -0.00005 -0.00005 -2.96195 D8 0.00569 0.00000 0.00000 0.00000 0.00000 0.00569 D9 3.08399 0.00002 0.00000 0.00002 0.00002 3.08401 D10 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D11 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D12 -3.07830 -0.00002 0.00000 -0.00003 -0.00003 -3.07833 D13 0.07054 -0.00002 0.00000 -0.00003 -0.00003 0.07052 D14 -1.58706 -0.00002 0.00000 -0.00002 -0.00002 -1.58708 D15 2.55457 -0.00002 0.00000 -0.00002 -0.00002 2.55455 D16 0.51018 -0.00001 0.00000 -0.00002 -0.00002 0.51017 D17 1.47746 0.00001 0.00000 0.00001 0.00001 1.47746 D18 -0.66410 0.00000 0.00000 0.00000 0.00000 -0.66410 D19 -2.70849 0.00001 0.00000 0.00001 0.00001 -2.70848 D20 -0.00292 0.00001 0.00000 0.00001 0.00001 -0.00291 D21 3.13172 0.00000 0.00000 0.00000 0.00000 3.13172 D22 -0.00098 -0.00001 0.00000 -0.00001 -0.00001 -0.00100 D23 -3.13549 -0.00001 0.00000 -0.00001 -0.00001 -3.13550 D24 0.00464 0.00001 0.00000 0.00001 0.00001 0.00465 D25 3.13865 0.00001 0.00000 0.00001 0.00001 3.13865 D26 -0.00894 0.00001 0.00000 0.00001 0.00001 -0.00893 D27 -3.13117 -0.00008 0.00000 -0.00009 -0.00009 -3.13126 D28 0.01501 0.00001 0.00000 0.00001 0.00001 0.01502 D29 -3.13727 0.00003 0.00000 0.00004 0.00004 -3.13724 D30 0.94564 0.00000 0.00000 -0.00001 -0.00001 0.94564 D31 3.06824 0.00001 0.00000 0.00001 0.00001 3.06825 D32 -1.09900 0.00000 0.00000 0.00000 0.00000 -1.09900 D33 3.07062 0.00000 0.00000 0.00000 0.00000 3.07063 D34 -1.08996 0.00001 0.00000 0.00002 0.00002 -1.08994 D35 1.02598 0.00001 0.00000 0.00001 0.00001 1.02599 D36 -1.11714 0.00000 0.00000 -0.00001 -0.00001 -1.11715 D37 1.00546 0.00001 0.00000 0.00001 0.00001 1.00547 D38 3.12140 0.00000 0.00000 0.00000 0.00000 3.12140 D39 -1.03911 -0.00002 0.00000 -0.00003 -0.00003 -1.03914 D40 1.09234 0.00000 0.00000 0.00000 0.00000 1.09234 D41 -3.12740 -0.00002 0.00000 -0.00003 -0.00003 -3.12743 D42 3.13070 -0.00004 0.00000 -0.00004 -0.00004 3.13066 D43 -1.02103 -0.00002 0.00000 -0.00002 -0.00002 -1.02105 D44 1.04242 -0.00003 0.00000 -0.00004 -0.00004 1.04238 D45 1.02580 -0.00001 0.00000 -0.00001 -0.00001 1.02579 D46 -3.12594 0.00001 0.00000 0.00001 0.00001 -3.12592 D47 -1.06249 -0.00001 0.00000 -0.00001 -0.00001 -1.06250 D48 -0.02653 -0.00003 0.00000 -0.00003 -0.00003 -0.02656 D49 -3.13762 -0.00001 0.00000 -0.00001 -0.00001 -3.13763 D50 2.04625 -0.00003 0.00000 -0.00003 -0.00003 2.04622 D51 -1.06483 -0.00001 0.00000 -0.00001 -0.00001 -1.06484 D52 -2.12799 -0.00004 0.00000 -0.00005 -0.00005 -2.12804 D53 1.04411 -0.00002 0.00000 -0.00003 -0.00003 1.04408 D54 1.00571 0.00000 0.00000 0.00000 0.00000 1.00571 D55 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D56 -1.08962 0.00000 0.00000 0.00000 0.00000 -1.08962 D57 -1.13327 0.00000 0.00000 0.00001 0.00001 -1.13326 D58 0.96351 0.00001 0.00000 0.00001 0.00001 0.96352 D59 3.05459 0.00001 0.00000 0.00001 0.00001 3.05460 D60 3.08349 -0.00001 0.00000 -0.00001 -0.00001 3.08347 D61 -1.10292 -0.00001 0.00000 -0.00001 -0.00001 -1.10293 D62 0.98815 0.00000 0.00000 -0.00001 -0.00001 0.98815 D63 2.37901 -0.00009 0.00000 -0.00010 -0.00010 2.37891 D64 -0.78371 0.00001 0.00000 0.00001 0.00001 -0.78370 D65 -1.75540 -0.00008 0.00000 -0.00009 -0.00009 -1.75549 D66 1.36508 0.00002 0.00000 0.00002 0.00002 1.36510 D67 0.31875 -0.00006 0.00000 -0.00007 -0.00007 0.31867 D68 -2.84397 0.00003 0.00000 0.00004 0.00004 -2.84393 D69 -0.01403 -0.00002 0.00000 -0.00002 -0.00002 -0.01405 D70 3.13917 -0.00005 0.00000 -0.00005 -0.00005 3.13912 D71 3.10557 -0.00001 0.00000 -0.00001 -0.00001 3.10557 D72 -0.02441 -0.00003 0.00000 -0.00004 -0.00004 -0.02445 D73 2.84812 -0.00008 0.00000 -0.00009 -0.00009 2.84803 D74 -0.29175 -0.00008 0.00000 -0.00010 -0.00010 -0.29185 D75 -0.30561 -0.00006 0.00000 -0.00006 -0.00006 -0.30567 D76 2.83770 -0.00006 0.00000 -0.00007 -0.00007 2.83764 D77 3.13059 0.00003 0.00000 0.00004 0.00004 3.13063 D78 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02878 D79 -0.01271 0.00004 0.00000 0.00004 0.00004 -0.01266 D80 3.11110 0.00000 0.00000 0.00001 0.00001 3.11111 D81 -3.13586 0.00002 0.00000 0.00002 0.00002 -3.13584 D82 0.00181 -0.00006 0.00000 -0.00006 -0.00006 0.00174 D83 0.00742 0.00001 0.00000 0.00001 0.00001 0.00744 D84 -3.13810 -0.00006 0.00000 -0.00007 -0.00007 -3.13817 D85 0.00909 -0.00006 0.00000 -0.00007 -0.00007 0.00902 D86 3.13986 -0.00001 0.00000 -0.00002 -0.00002 3.13984 D87 -3.11496 -0.00003 0.00000 -0.00003 -0.00003 -3.11499 D88 0.01581 0.00002 0.00000 0.00002 0.00002 0.01583 D89 3.13709 0.00005 0.00000 0.00005 0.00005 3.13715 D90 -0.00012 0.00003 0.00000 0.00004 0.00004 -0.00008 D91 0.00630 0.00001 0.00000 0.00001 0.00001 0.00630 D92 -3.13091 -0.00001 0.00000 -0.00001 -0.00001 -3.13092 D93 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D94 0.00085 0.00003 0.00000 0.00003 0.00003 0.00088 D95 -0.00509 0.00002 0.00000 0.00002 0.00002 -0.00507 D96 3.13805 0.00004 0.00000 0.00005 0.00005 3.13811 D97 0.00137 -0.00004 0.00000 -0.00004 -0.00004 0.00133 D98 -3.13628 0.00003 0.00000 0.00004 0.00004 -3.13624 D99 3.14141 -0.00007 0.00000 -0.00008 -0.00008 3.14133 D100 0.00376 0.00000 0.00000 0.00000 0.00000 0.00377 D101 -3.11179 0.00004 0.00000 0.00004 0.00004 -3.11175 D102 0.02537 0.00000 0.00000 0.00000 0.00000 0.02537 D103 0.00093 0.00002 0.00000 0.00003 0.00003 0.00095 D104 3.13809 -0.00002 0.00000 -0.00002 -0.00002 3.13807 D105 -0.02109 -0.00003 0.00000 -0.00003 -0.00003 -0.02113 D106 3.11044 -0.00003 0.00000 -0.00004 -0.00004 3.11040 D107 -3.13308 -0.00001 0.00000 -0.00002 -0.00002 -3.13310 D108 -0.00155 -0.00002 0.00000 -0.00002 -0.00002 -0.00157 D109 3.14076 -0.00004 0.00000 -0.00004 -0.00004 3.14071 D110 0.00030 -0.00001 0.00000 -0.00002 -0.00002 0.00029 D111 0.00363 0.00000 0.00000 0.00000 0.00000 0.00363 D112 -3.13683 0.00003 0.00000 0.00003 0.00003 -3.13680 D113 -3.14142 0.00002 0.00000 0.00003 0.00003 -3.14139 D114 -0.00023 0.00002 0.00000 0.00002 0.00002 -0.00021 D115 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00098 D116 3.14022 -0.00001 0.00000 -0.00001 -0.00001 3.14021 D117 0.00037 0.00001 0.00000 0.00001 0.00001 0.00039 D118 3.14105 0.00001 0.00000 0.00001 0.00001 3.14105 D119 -3.14081 0.00002 0.00000 0.00002 0.00002 -3.14079 D120 -0.00014 0.00001 0.00000 0.00001 0.00001 -0.00013 D121 3.13261 0.00000 0.00000 0.00000 0.00000 3.13261 D122 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D123 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D124 -3.13979 0.00000 0.00000 0.00000 0.00000 -3.13979 Item Value Threshold Converged? Maximum Force 0.043388 0.000002 NO RMS Force 0.002692 0.000001 NO Maximum Displacement 0.033100 0.000006 NO RMS Displacement 0.003123 0.000004 NO Predicted change in Energy=-2.145445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995032 7.920296 6.672380 2 9 0 -2.008216 10.819913 2.840557 3 9 0 2.394578 9.463161 -0.013804 4 8 0 1.073338 8.394890 4.463369 5 7 0 1.124241 11.165324 5.086427 6 7 0 2.152479 10.898551 5.923142 7 7 0 2.719104 12.532825 4.466171 8 7 0 -0.509733 7.364933 6.488067 9 7 0 3.793507 4.284301 11.991719 10 6 0 3.079831 11.743332 5.512453 11 6 0 1.482670 12.134688 4.226249 12 6 0 -0.101018 10.397607 5.143439 13 6 0 -0.064017 9.171210 4.190415 14 6 0 -1.364675 8.321988 4.371704 15 6 0 -1.374384 7.105901 3.434149 16 6 0 -1.497715 7.862443 5.800175 17 6 0 -2.211519 7.229714 8.036749 18 6 0 -0.891154 7.008603 7.765184 19 6 0 2.996586 4.750311 11.274184 20 6 0 0.109524 6.432366 8.682609 21 6 0 -0.120323 6.379689 10.062758 22 6 0 0.819951 5.824777 10.915824 23 6 0 2.016802 5.321317 10.393629 24 6 0 2.262779 5.377792 9.017686 25 6 0 1.312257 5.929617 8.172965 26 6 0 0.058734 9.655046 2.748155 27 6 0 1.180331 9.324978 1.989599 28 6 0 1.301130 9.797401 0.692866 29 6 0 0.339967 10.599921 0.100903 30 6 0 -0.784431 10.935956 0.846562 31 6 0 -0.903598 10.462390 2.141802 32 1 0 4.048735 11.796307 5.988308 33 1 0 0.820110 12.514726 3.462008 34 1 0 0.913337 7.955862 5.317687 35 1 0 -2.219504 8.959713 4.135829 36 1 0 -2.761445 7.011848 8.940047 37 1 0 -1.032834 6.789008 10.482016 38 1 0 0.636047 5.788811 11.983394 39 1 0 3.192044 4.990033 8.616268 40 1 0 1.497556 5.970351 7.106181 41 1 0 1.953947 8.703701 2.420240 42 1 0 0.469237 10.951761 -0.915334 43 1 0 -1.568102 11.560928 0.435401 44 1 0 -0.939517 11.049915 4.897463 45 1 0 -0.209298 10.062260 6.175275 46 1 0 -0.494140 6.485333 3.614327 47 1 0 -2.270149 6.503683 3.602442 48 1 0 -1.367380 7.427527 2.390319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905553 0.000000 3 F 8.725446 5.419663 0.000000 4 O 4.653666 4.243846 4.788733 0.000000 5 N 5.478491 3.869823 5.524806 2.840087 0.000000 6 N 5.994017 5.178793 6.112797 3.092539 1.352233 7 N 7.667733 5.284339 5.440435 4.453208 2.190517 8 N 2.553255 5.242773 7.423740 2.768813 4.367772 9 N 9.359492 12.653773 13.149532 8.998462 10.107250 10 C 7.270832 5.820649 6.017331 4.042110 2.083248 11 C 6.617739 3.979329 5.093789 3.769597 1.344635 12 C 4.104881 3.019770 5.805028 2.419190 1.447031 13 C 4.039280 2.884484 4.879077 1.403835 2.488229 14 C 2.848250 2.999698 5.887865 2.440825 3.845789 15 C 3.711587 3.814181 5.625846 2.951632 5.045005 16 C 1.733795 4.215042 7.177367 2.946330 4.277045 17 C 1.718226 6.319120 9.540222 4.991690 5.943124 18 C 2.540022 6.326600 8.793950 4.084483 5.340027 19 C 8.192978 11.533177 12.247124 7.960467 9.107491 20 C 3.986631 7.606902 9.488667 4.752096 6.030179 21 C 4.704475 8.685615 10.833726 6.069515 7.015348 22 C 6.078825 9.907565 11.626439 6.950098 7.911757 23 C 6.761720 10.172719 11.207688 6.745736 7.944525 24 C 6.293597 9.274428 9.913397 5.591016 7.088483 25 C 4.976676 7.960849 8.982235 4.460466 6.080682 26 C 5.266344 2.374391 3.622349 2.357832 2.980564 27 C 6.429248 3.622953 2.346725 2.645005 3.602827 28 C 7.598363 4.075522 1.344146 4.029344 4.604984 29 C 7.841359 3.614977 2.350916 4.942783 5.078407 30 C 6.922509 2.342463 3.607694 4.794749 4.655330 31 C 5.600221 1.355087 4.064858 3.684088 3.643771 32 H 8.068834 6.895531 6.648697 4.769494 3.124771 33 H 6.780161 3.355297 4.885926 4.247340 2.133570 34 H 4.136642 4.782722 5.735053 0.973758 3.224688 35 H 2.848846 2.276558 6.225968 3.356950 4.116915 36 H 2.454008 7.229972 10.619085 6.054669 6.870248 37 H 4.432083 8.694335 11.360479 6.575631 7.274441 38 H 6.777524 10.765481 12.669887 7.970799 8.758617 39 H 7.116534 9.715403 9.753101 5.773088 7.407416 40 H 4.916688 7.348758 7.981138 3.611483 5.586280 41 H 6.571667 4.511513 2.587568 2.246155 3.722439 42 H 8.874928 4.501319 2.595308 5.986065 6.041174 43 H 7.361402 2.554912 4.506134 5.764158 5.388623 44 H 4.143669 2.329352 6.144471 3.359937 2.075602 45 H 3.549006 3.863999 6.741201 2.712176 2.044668 46 H 4.203007 4.656150 5.511397 2.612330 5.166097 47 H 3.457856 4.390777 6.602684 3.936593 5.954410 48 H 4.607398 3.481619 4.906725 3.345211 5.239113 6 7 8 9 10 6 N 0.000000 7 N 2.261566 0.000000 8 N 4.460153 6.420324 0.000000 9 N 9.125179 11.217235 7.635336 0.000000 10 C 1.319963 1.359459 5.745186 9.905926 0.000000 11 C 2.203662 1.320926 5.642344 11.281448 2.087679 12 C 2.436623 3.601518 3.342482 9.971899 3.473463 13 C 3.301348 4.372900 2.956434 9.981118 4.271694 14 C 4.627744 5.866628 2.475050 10.048601 5.723682 15 C 5.746133 6.875553 3.184515 10.387518 6.757600 16 C 4.749420 6.432231 1.302621 8.895806 6.008162 17 C 6.080475 8.073603 2.304946 7.770301 7.398865 18 C 5.271481 7.377973 1.379667 6.872515 6.577323 19 C 8.194329 10.343769 6.483628 1.169233 9.061281 20 C 5.633394 7.861543 2.463569 5.397789 6.861411 21 C 6.536219 8.788925 3.728372 4.840414 7.727543 22 C 7.241940 9.497511 4.872902 3.517479 8.326630 23 C 7.149070 9.361294 5.080665 2.604991 8.136227 24 C 6.329862 8.492292 4.246708 3.519051 7.312615 25 C 5.518875 7.702071 2.866821 4.842164 6.633395 26 C 4.001327 4.279108 4.422071 11.324173 4.596663 27 C 4.346719 4.334918 5.189827 11.501283 4.676221 28 C 5.412311 4.871450 6.540678 12.816797 5.493527 29 C 6.105149 5.334039 7.209923 13.899838 6.172448 30 C 5.865024 5.284535 6.682383 13.762869 6.111867 31 C 4.881432 4.776334 5.351578 12.540033 5.373063 32 H 2.099048 2.151112 6.377026 9.619580 1.080750 33 H 3.231781 2.148220 6.119304 12.220350 3.147334 34 H 3.249841 4.993442 1.934971 8.143613 4.367672 35 H 5.105666 6.104597 3.316574 10.942157 6.142197 36 H 6.953764 8.974028 3.347698 7.727846 8.261710 37 H 6.915048 9.124629 4.069023 5.643255 8.133627 38 H 8.070667 10.311619 5.830574 3.497596 9.126964 39 H 6.576033 8.622105 4.885954 3.500497 7.433257 40 H 5.110349 7.178294 2.521138 5.655319 6.194423 41 H 4.138490 4.408343 4.940570 10.701789 4.479816 42 H 7.042790 6.043365 8.284568 14.902947 6.982710 43 H 6.663089 5.964212 7.440516 14.671217 6.885710 44 H 3.261191 3.971214 4.036561 10.885932 4.124826 45 H 2.518123 4.195267 2.731972 9.123502 3.752826 46 H 5.640187 6.900923 3.005382 9.664841 6.634961 47 H 6.652830 7.873324 3.488215 10.586479 7.728153 48 H 6.076040 6.860946 4.187006 11.344669 6.939134 11 12 13 14 15 11 C 0.000000 12 C 2.523242 0.000000 13 C 3.343011 1.553600 0.000000 14 C 4.760799 2.549628 1.563891 0.000000 15 C 5.837712 3.921539 2.560177 1.535569 0.000000 16 C 5.441692 2.968016 2.521842 1.506456 2.487096 17 C 7.226736 4.781319 4.814090 3.916984 4.679750 18 C 6.666022 4.356973 4.259107 3.669456 4.358996 19 C 10.319610 8.892308 8.893335 8.911885 9.280104 20 C 7.366216 5.319134 5.264141 4.932325 5.495632 21 C 8.351911 6.351671 6.502320 6.140767 6.785168 22 C 9.219793 7.421549 7.563804 7.337176 7.901383 23 C 9.205644 7.603839 7.591531 7.530072 7.944762 24 C 8.319981 6.767265 6.565558 6.588768 6.884127 25 C 7.355849 5.580171 5.316273 5.228670 5.572976 26 C 3.218847 2.512828 1.526197 2.537528 3.003757 27 C 3.603953 3.569187 2.532911 3.627323 3.679348 28 C 4.240361 4.704664 3.806388 4.776736 4.681579 29 C 4.547500 5.065823 4.350693 5.131717 5.124227 30 C 4.242521 4.384065 3.848984 4.426753 4.659719 31 C 3.582705 3.107757 2.562978 3.125120 3.627370 32 H 3.131142 4.459890 5.199835 6.632445 7.611431 33 H 1.080499 2.856200 3.534311 4.814550 5.837120 34 H 4.356370 2.649792 1.924327 2.493646 3.082827 35 H 4.877984 2.751509 2.166526 1.092274 2.154809 36 H 8.153275 5.740686 5.873497 4.953503 5.678706 37 H 8.604572 6.510812 6.796891 6.308411 7.063250 38 H 10.057844 8.280655 8.524155 8.267871 8.880661 39 H 8.558056 7.221264 6.904517 7.062715 7.223817 40 H 6.803917 5.099843 4.602793 4.604338 4.798056 41 H 3.905821 3.808938 2.724750 3.868743 3.828677 42 H 5.372359 6.110729 5.433544 6.183180 6.091600 43 H 4.899687 5.066682 4.698207 5.101626 5.373758 44 H 2.737562 1.090454 2.189965 2.810475 4.229143 45 H 3.310047 1.090352 2.180537 2.759766 4.196577 46 H 6.016430 4.218841 2.780435 2.169044 1.091970 47 H 6.795660 4.716190 3.511187 2.172068 1.092421 48 H 5.800930 4.243197 2.824807 2.173926 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431487 0.000000 18 C 2.226706 1.366017 0.000000 19 C 7.736206 6.614588 5.703287 0.000000 20 C 3.596772 2.537743 1.474813 4.228557 0.000000 21 C 4.718621 3.033208 2.503709 3.719885 1.400148 22 C 5.974406 4.410524 3.775693 2.453699 2.420975 23 C 6.317355 5.203417 4.267536 1.435758 2.792799 24 C 5.537796 4.940768 3.765049 2.454381 2.420931 25 C 4.154744 3.758431 2.487070 3.720925 1.399664 26 C 3.866624 6.245439 5.751219 10.265503 6.753220 27 C 4.881744 7.243121 6.558508 10.508562 7.369546 28 C 6.136953 8.536061 7.912091 11.845335 8.750964 29 C 6.584266 8.991442 8.553036 12.888668 9.542918 30 C 5.873120 8.214111 7.956307 12.700141 9.082131 31 C 4.527293 6.849179 6.599335 11.455988 7.749171 32 H 6.802485 8.015028 7.105062 8.870939 7.179729 33 H 5.699392 7.619081 7.194661 11.227345 8.047031 34 H 2.460629 4.205391 3.184922 7.077806 3.780192 35 H 2.120148 4.267334 4.329384 9.791975 5.699567 36 H 3.489889 1.079737 2.208688 6.611933 2.940160 37 H 4.825765 2.750063 2.729372 4.584762 2.161028 38 H 6.861857 5.075513 4.649035 2.674622 3.403905 39 H 6.178589 5.877967 4.633732 2.675852 3.403917 40 H 3.775886 4.026064 2.686668 4.594326 2.150631 41 H 4.903636 7.146252 6.287796 9.752369 6.912172 42 H 7.649238 10.058822 9.630709 13.907905 10.614840 43 H 6.516482 8.772337 8.654920 13.590441 9.855608 44 H 3.359531 5.105590 4.955640 9.789815 6.062143 45 H 2.576803 3.936660 3.509638 8.030776 4.423178 46 H 2.771556 4.802219 4.202504 8.594700 5.104380 47 H 2.696834 4.493733 4.414180 9.469341 5.610349 48 H 3.439950 5.712607 5.412159 10.253523 6.539457 21 22 23 24 25 21 C 0.000000 22 C 1.385556 0.000000 23 C 2.407681 1.399504 0.000000 24 C 2.788395 2.425794 1.398897 0.000000 25 C 2.413745 2.788662 2.407854 1.386202 0.000000 26 C 8.016447 9.053244 9.003805 7.903147 6.699157 27 C 8.691508 9.594727 9.346481 8.133018 7.055487 28 C 10.074529 10.978258 10.707582 9.474193 8.420911 29 C 10.828701 11.831944 11.688269 10.510797 9.376314 30 C 10.302372 11.405623 11.424428 10.341468 9.117879 31 C 8.945585 10.072811 10.151453 9.119038 7.863267 32 H 7.957508 8.388363 8.090804 7.318751 6.832210 33 H 9.060518 10.015727 10.061042 9.158749 8.111657 34 H 5.105729 5.990775 5.824401 4.707168 3.523836 35 H 6.796438 8.064394 8.387149 7.533495 6.160624 36 H 2.938644 4.259017 5.272801 5.283842 4.284237 37 H 1.084434 2.133247 3.385588 3.872577 3.401430 38 H 2.147109 1.083890 2.156939 3.407435 3.872526 39 H 3.872370 3.407577 2.156376 1.083987 2.147774 40 H 3.395060 3.872173 3.390896 2.142556 1.083523 41 H 8.252981 9.041521 8.661374 7.394819 6.418812 42 H 11.906718 12.899042 12.727510 11.530431 10.417764 43 H 11.028476 12.183820 12.286194 11.249997 9.993899 44 H 7.011587 8.162014 8.471392 7.707394 6.482041 45 H 5.355536 6.441151 6.725070 6.011215 4.835766 46 H 6.460120 7.448156 7.322479 6.166323 4.934883 47 H 6.809757 7.968386 8.117644 7.151219 5.835483 48 H 7.843432 8.946366 8.941016 7.829525 6.546998 26 27 28 29 30 26 C 0.000000 27 C 1.393676 0.000000 28 C 2.405832 1.385385 0.000000 29 C 2.824858 2.428757 1.385025 0.000000 30 C 2.442891 2.786050 2.381071 1.390394 0.000000 31 C 1.394830 2.378998 2.720745 2.393875 1.384238 32 H 5.568097 5.506804 6.291794 7.060301 7.108956 33 H 3.044183 3.531606 3.909397 3.897954 3.450743 34 H 3.196884 3.608592 4.993057 5.876618 5.635099 35 H 2.756718 4.037152 4.995055 5.051910 4.096859 36 H 7.299276 8.318467 9.606238 10.031126 9.209328 37 H 8.319753 9.135118 10.503583 11.143390 10.492896 38 H 10.028494 10.614926 11.999464 12.822949 12.350704 39 H 8.124945 8.170158 9.458680 10.588514 10.560999 40 H 5.885540 6.126465 7.470977 8.476252 8.309485 41 H 2.145791 1.081628 2.146198 3.402926 3.867575 42 H 3.907831 3.404514 2.147302 1.083163 2.162455 43 H 3.409958 3.868964 3.377693 2.162441 1.083413 44 H 2.749852 3.990593 4.926248 4.984632 4.055470 45 H 3.461620 4.471525 5.692833 6.122806 5.430405 46 H 3.332117 3.675212 4.767360 5.474460 5.249080 47 H 4.010560 4.739914 5.662883 5.987708 5.426535 48 H 2.669024 3.201832 3.952037 4.268553 3.877125 31 32 33 34 35 31 C 0.000000 32 H 6.410971 0.000000 33 H 2.987674 4.162012 0.000000 34 H 4.435108 5.002947 4.922954 0.000000 35 H 2.822373 7.125221 4.725612 3.495597 0.000000 36 H 7.846908 8.830763 8.550913 5.245634 5.212331 37 H 9.114252 8.431417 9.246500 5.640871 6.811331 38 H 11.003171 9.147541 10.857524 7.014602 8.932696 39 H 9.414865 7.346119 9.424090 4.986911 8.069545 40 H 7.112595 6.457548 7.521156 2.735375 5.619236 41 H 3.366909 5.165604 4.110326 3.168175 4.519566 42 H 3.386775 7.822171 4.661234 6.929877 6.059029 43 H 2.135452 7.901838 3.971604 6.556733 4.569880 44 H 2.817826 5.160398 2.702312 3.630815 2.566593 45 H 4.112305 4.601383 3.799485 2.536273 3.068530 46 H 4.260630 7.381054 6.172847 2.654220 3.061274 47 H 4.435346 8.580940 6.760330 3.896854 2.513792 48 H 3.080138 7.833651 5.640322 3.748372 2.473967 36 37 38 39 40 36 H 0.000000 37 H 2.327106 0.000000 38 H 4.722365 2.457579 0.000000 39 H 6.295760 4.956503 4.302174 0.000000 40 H 4.752565 4.297596 4.956042 2.472383 0.000000 41 H 8.222237 8.807902 10.084015 7.329051 5.444037 42 H 11.094538 12.226378 13.894642 11.567512 9.498242 43 H 9.718395 11.135178 13.097012 11.522249 9.227790 44 H 5.997324 7.025046 8.965045 8.223228 6.051424 45 H 4.843804 5.471783 7.260249 6.576858 4.530305 46 H 5.812158 6.895473 8.473709 6.390875 4.052790 47 H 5.384202 6.995776 8.899290 7.567373 5.172642 48 H 6.709333 8.123742 9.936105 8.092723 5.707064 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950571 2.519190 0.000000 44 H 4.473643 5.981875 4.535002 0.000000 45 H 4.541541 7.178326 6.085926 1.772423 0.000000 46 H 3.512853 6.433888 6.084458 4.762374 4.408400 47 H 4.907206 6.906514 6.008223 4.910793 4.850778 48 H 3.558192 5.169210 4.576789 4.426120 4.754878 46 47 48 46 H 0.000000 47 H 1.776143 0.000000 48 H 1.774394 1.771361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320273 0.0729600 0.0654687 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.0073187007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.9648734659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000770 -0.000231 0.000346 Rot= 1.000000 0.000000 -0.000013 -0.000021 Ang= 0.00 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 9.77D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2736 2720. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3239 381. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99437911 A.U. after 11 cycles NFock= 11 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 0.000028601 0.000094808 0.000051550 2 9 -0.000009006 -0.000012311 -0.000005498 3 9 0.000013201 0.000027332 0.000011785 4 8 -0.000030624 -0.000043062 -0.000018259 5 7 0.000035432 -0.000064225 -0.000063528 6 7 -0.000009765 0.000016547 0.000020582 7 7 -0.000009792 0.000018334 0.000018888 8 7 0.000019073 0.000041200 0.000018103 9 7 -0.015215736 0.008917258 -0.013705801 10 6 0.000003278 -0.000004723 -0.000003087 11 6 -0.000005154 0.000016344 0.000013571 12 6 -0.000006711 0.000058044 -0.000015284 13 6 0.000030134 0.000000983 0.000047448 14 6 0.000010195 0.000081418 0.000015415 15 6 0.000000652 0.000014641 -0.000010058 16 6 -0.000042490 -0.000228640 -0.000074442 17 6 -0.000014905 -0.000014999 -0.000003096 18 6 0.000015189 -0.000000128 -0.000011315 19 6 0.014902907 -0.008780248 0.013432434 20 6 -0.000030609 0.000037845 -0.000014185 21 6 -0.000010226 -0.000106790 0.000058890 22 6 -0.000135103 0.000182233 0.000100772 23 6 0.000343253 -0.000197979 0.000309614 24 6 0.000067618 0.000048546 -0.000214063 25 6 0.000116735 0.000072672 0.000030658 26 6 -0.000007705 0.000001796 -0.000000857 27 6 -0.000026993 -0.000043975 -0.000020707 28 6 -0.000010509 -0.000020978 -0.000008931 29 6 -0.000000802 0.000002383 0.000000179 30 6 0.000014116 0.000023039 0.000009400 31 6 -0.000003540 -0.000008561 -0.000002684 32 1 0.000003507 -0.000005739 -0.000003936 33 1 0.000007332 -0.000012526 -0.000011016 34 1 0.000021465 0.000038248 0.000017433 35 1 -0.000000743 0.000007416 0.000022125 36 1 -0.000006975 -0.000023715 -0.000007232 37 1 0.000004861 -0.000012720 0.000004618 38 1 -0.000000639 -0.000003047 -0.000007692 39 1 -0.000039041 -0.000067292 -0.000008579 40 1 -0.000028541 -0.000076959 -0.000004032 41 1 0.000010373 0.000019269 0.000008039 42 1 0.000004170 0.000009788 0.000004142 43 1 -0.000004373 -0.000004998 -0.000001003 44 1 -0.000011055 -0.000006464 0.000021763 45 1 0.000003067 0.000003120 0.000002529 46 1 0.000001952 0.000003500 -0.000004622 47 1 -0.000001604 0.000001555 -0.000001520 48 1 0.000005529 0.000001759 0.000001489 ------------------------------------------------------------------- Cartesian Forces: Max 0.015215736 RMS 0.002607465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022335688 RMS 0.001385716 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313187 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27640 0.00001 0.00000 0.00002 0.00002 3.27642 R2 3.24698 -0.00002 0.00000 -0.00004 -0.00004 3.24694 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54007 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65286 0.00000 0.00000 -0.00001 -0.00001 2.65285 R6 1.84014 -0.00001 0.00000 -0.00001 -0.00001 1.84012 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73449 0.00000 0.00000 -0.00001 -0.00001 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46160 -0.00001 0.00000 -0.00002 -0.00002 2.46158 R14 2.60719 -0.00001 0.00000 -0.00002 -0.00002 2.60718 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93588 0.00001 0.00000 0.00001 0.00001 2.93589 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95533 0.00000 0.00000 0.00001 0.00001 2.95533 R22 2.88410 0.00000 0.00000 0.00001 0.00001 2.88410 R23 2.90181 0.00000 0.00000 -0.00001 -0.00001 2.90180 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R26 2.06352 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58140 0.00000 0.00000 0.00000 0.00000 2.58140 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78699 -0.00003 0.00000 -0.00007 -0.00007 2.78692 R32 2.71319 -0.00044 0.00000 -0.00097 -0.00097 2.71222 R33 2.64590 0.00006 0.00000 0.00013 0.00013 2.64603 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64511 R35 2.61832 -0.00008 0.00000 -0.00017 -0.00017 2.61815 R36 2.04928 -0.00001 0.00000 -0.00001 -0.00001 2.04927 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04826 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64353 0.00016 0.00000 0.00035 0.00035 2.64388 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61938 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04756 0.00000 0.00000 -0.00001 -0.00001 2.04755 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61583 0.00000 0.00000 0.00000 0.00000 2.61583 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56304 0.00000 0.00000 0.00001 0.00001 1.56305 A2 1.86167 0.00000 0.00000 0.00001 0.00001 1.86167 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11159 0.00000 0.00000 -0.00001 -0.00001 2.11158 A5 2.25672 0.00001 0.00000 0.00001 0.00001 2.25673 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95821 -0.00001 0.00000 -0.00003 -0.00003 1.95818 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15111 0.00000 0.00000 0.00000 0.00000 2.15111 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20984 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90164 0.00001 0.00000 0.00001 0.00001 1.90165 A17 1.85933 0.00000 0.00000 -0.00001 -0.00001 1.85932 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93066 A19 1.91781 0.00000 0.00000 0.00001 0.00001 1.91782 A20 1.89767 -0.00001 0.00000 -0.00002 -0.00002 1.89766 A21 1.91405 0.00001 0.00000 0.00001 0.00001 1.91407 A22 1.92941 0.00001 0.00000 0.00003 0.00003 1.92944 A23 1.86909 0.00000 0.00000 0.00000 0.00000 1.86909 A24 1.91531 0.00000 0.00000 -0.00001 -0.00001 1.91530 A25 1.90854 -0.00002 0.00000 -0.00005 -0.00005 1.90849 A26 1.92686 0.00000 0.00000 0.00001 0.00001 1.92686 A27 1.94392 0.00000 0.00000 0.00000 0.00000 1.94392 A28 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A29 1.88474 -0.00002 0.00000 -0.00004 -0.00004 1.88470 A30 1.91432 0.00001 0.00000 0.00003 0.00003 1.91435 A31 1.90242 0.00001 0.00000 0.00002 0.00002 1.90244 A32 1.88995 -0.00001 0.00000 -0.00001 -0.00001 1.88993 A33 1.92221 0.00000 0.00000 0.00000 0.00000 1.92221 A34 1.92591 0.00000 0.00000 0.00001 0.00001 1.92592 A35 1.92863 0.00000 0.00000 -0.00001 -0.00001 1.92862 A36 1.89894 0.00000 0.00000 0.00000 0.00000 1.89894 A37 1.89637 0.00000 0.00000 -0.00001 -0.00001 1.89636 A38 1.89105 0.00000 0.00000 0.00000 0.00000 1.89105 A39 1.98460 0.00000 0.00000 0.00000 0.00000 1.98460 A40 2.14493 0.00000 0.00000 -0.00001 -0.00001 2.14492 A41 2.15349 0.00000 0.00000 0.00001 0.00001 2.15350 A42 1.92619 -0.00001 0.00000 -0.00002 -0.00002 1.92617 A43 2.10965 0.00000 0.00000 0.00001 0.00001 2.10966 A44 2.24714 0.00001 0.00000 0.00001 0.00001 2.24716 A45 1.99263 0.00002 0.00000 0.00004 0.00004 1.99267 A46 2.08192 -0.00001 0.00000 -0.00002 -0.00002 2.08190 A47 2.20858 -0.00001 0.00000 -0.00002 -0.00002 2.20856 A48 2.11355 -0.00002 0.00000 -0.00005 -0.00005 2.11350 A49 2.09080 -0.00003 0.00000 -0.00006 -0.00006 2.09074 A50 2.07884 0.00005 0.00000 0.00011 0.00011 2.07894 A51 2.10663 0.00001 0.00000 0.00001 0.00001 2.10664 A52 2.10021 0.00001 0.00000 0.00001 0.00001 2.10022 A53 2.07621 -0.00001 0.00000 -0.00003 -0.00003 2.07619 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08819 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09517 0.00003 0.00000 0.00006 0.00006 2.09523 A57 2.09189 -0.00002 0.00000 -0.00005 -0.00005 2.09184 A58 2.09359 -0.00002 0.00000 -0.00004 -0.00004 2.09355 A59 2.09770 0.00004 0.00000 0.00009 0.00009 2.09778 A60 2.08849 -0.00005 0.00000 -0.00011 -0.00011 2.08838 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09507 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09973 A63 2.10636 0.00000 0.00000 0.00001 0.00001 2.10637 A64 2.08512 0.00001 0.00000 0.00001 0.00001 2.08513 A65 2.09170 -0.00001 0.00000 -0.00002 -0.00002 2.09168 A66 2.09902 0.00000 0.00000 -0.00001 -0.00001 2.09901 A67 2.13982 0.00000 0.00000 0.00001 0.00001 2.13983 A68 2.04397 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08856 0.00000 0.00000 0.00000 0.00000 2.08855 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13783 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08145 0.00000 0.00000 0.00000 0.00000 2.08145 A79 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3.13984 -0.00001 0.00000 -0.00003 -0.00003 3.13981 D87 -3.11499 -0.00003 0.00000 -0.00006 -0.00006 -3.11505 D88 0.01583 0.00002 0.00000 0.00003 0.00003 0.01586 D89 3.13715 0.00005 0.00000 0.00012 0.00012 3.13726 D90 -0.00008 0.00003 0.00000 0.00007 0.00007 -0.00001 D91 0.00630 0.00001 0.00000 0.00002 0.00002 0.00632 D92 -3.13092 -0.00001 0.00000 -0.00003 -0.00003 -3.13095 D93 3.14090 -0.00001 0.00000 -0.00001 -0.00001 3.14088 D94 0.00088 0.00002 0.00000 0.00005 0.00005 0.00094 D95 -0.00507 0.00001 0.00000 0.00003 0.00003 -0.00504 D96 3.13811 0.00004 0.00000 0.00010 0.00010 3.13821 D97 0.00133 -0.00004 0.00000 -0.00008 -0.00008 0.00124 D98 -3.13624 0.00003 0.00000 0.00007 0.00007 -3.13617 D99 3.14133 -0.00007 0.00000 -0.00015 -0.00015 3.14118 D100 0.00377 0.00000 0.00000 0.00001 0.00001 0.00377 D101 -3.11175 0.00004 0.00000 0.00008 0.00008 -3.11166 D102 0.02537 0.00000 0.00000 0.00000 0.00000 0.02537 D103 0.00095 0.00002 0.00000 0.00005 0.00005 0.00100 D104 3.13807 -0.00002 0.00000 -0.00004 -0.00004 3.13803 D105 -0.02113 -0.00003 0.00000 -0.00006 -0.00006 -0.02119 D106 3.11040 -0.00003 0.00000 -0.00007 -0.00007 3.11033 D107 -3.13310 -0.00001 0.00000 -0.00003 -0.00003 -3.13313 D108 -0.00157 -0.00002 0.00000 -0.00004 -0.00004 -0.00160 D109 3.14071 -0.00004 0.00000 -0.00008 -0.00008 3.14063 D110 0.00029 -0.00001 0.00000 -0.00003 -0.00003 0.00026 D111 0.00363 0.00000 0.00000 0.00000 0.00000 0.00363 D112 -3.13680 0.00002 0.00000 0.00006 0.00006 -3.13674 D113 -3.14139 0.00002 0.00000 0.00005 0.00005 -3.14135 D114 -0.00021 0.00002 0.00000 0.00004 0.00004 -0.00017 D115 -0.00098 0.00000 0.00000 -0.00001 -0.00001 -0.00098 D116 3.14021 -0.00001 0.00000 -0.00002 -0.00002 3.14019 D117 0.00039 0.00001 0.00000 0.00002 0.00002 0.00041 D118 3.14105 0.00001 0.00000 0.00001 0.00001 3.14107 D119 -3.14079 0.00001 0.00000 0.00003 0.00003 -3.14076 D120 -0.00013 0.00001 0.00000 0.00003 0.00003 -0.00010 D121 3.13261 0.00000 0.00000 -0.00001 -0.00001 3.13260 D122 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D123 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D124 -3.13979 0.00000 0.00000 0.00001 0.00001 -3.13978 Item Value Threshold Converged? Maximum Force 0.022336 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032690 0.000006 NO RMS Displacement 0.003132 0.000004 NO Predicted change in Energy=-6.565877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994443 7.919889 6.673013 2 9 0 -2.008244 10.819339 2.841117 3 9 0 2.394680 9.463504 -0.013478 4 8 0 1.073698 8.394579 4.463607 5 7 0 1.124428 11.165010 5.086747 6 7 0 2.152727 10.898324 5.923415 7 7 0 2.719121 12.532692 4.466461 8 7 0 -0.509185 7.364416 6.488400 9 7 0 3.776209 4.295216 11.975271 10 6 0 3.079977 11.743203 5.512702 11 6 0 1.482723 12.134428 4.226573 12 6 0 -0.100763 10.397196 5.143837 13 6 0 -0.063741 9.170813 4.190786 14 6 0 -1.364341 8.321511 4.372142 15 6 0 -1.374086 7.105500 3.434496 16 6 0 -1.497239 7.861893 5.800602 17 6 0 -2.210803 7.229372 8.037316 18 6 0 -0.890477 7.008222 7.765584 19 6 0 2.997234 4.750573 11.274000 20 6 0 0.110289 6.432120 8.682936 21 6 0 -0.119395 6.379789 10.063195 22 6 0 0.820903 5.825106 10.916238 23 6 0 2.017726 5.321322 10.393812 24 6 0 2.263525 5.377402 9.017634 25 6 0 1.312925 5.929148 8.173090 26 6 0 0.058858 9.654752 2.748544 27 6 0 1.180461 9.324882 1.989910 28 6 0 1.301178 9.797475 0.693233 29 6 0 0.339904 10.599950 0.101386 30 6 0 -0.784521 10.935752 0.847107 31 6 0 -0.903596 10.462031 2.142300 32 1 0 4.048899 11.796261 5.988513 33 1 0 0.820095 12.514411 3.462364 34 1 0 0.913838 7.955546 5.317942 35 1 0 -2.219201 8.959240 4.136396 36 1 0 -2.760619 7.011585 8.940702 37 1 0 -1.031806 6.789279 10.482484 38 1 0 0.637183 5.789415 11.983840 39 1 0 3.192613 4.989353 8.616107 40 1 0 1.497947 5.969549 7.106251 41 1 0 1.954186 8.703689 2.420479 42 1 0 0.469117 10.951942 -0.914806 43 1 0 -1.568284 11.560667 0.436036 44 1 0 -0.939343 11.049432 4.897945 45 1 0 -0.208935 10.061834 6.175680 46 1 0 -0.493798 6.484955 3.614544 47 1 0 -2.269810 6.503229 3.602814 48 1 0 -1.367179 7.427213 2.390694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905388 0.000000 3 F 8.725512 5.419663 0.000000 4 O 4.653663 4.243855 4.788725 0.000000 5 N 5.478335 3.869881 5.524577 2.840099 0.000000 6 N 5.993858 5.178850 6.112606 3.092585 1.352233 7 N 7.667571 5.284440 5.440131 4.453246 2.190515 8 N 2.553261 5.242742 7.423814 2.768852 4.367818 9 N 9.332412 12.627623 13.128211 8.974042 10.083540 10 C 7.270670 5.820730 6.017086 4.042158 2.083247 11 C 6.617584 3.979422 5.093479 3.769609 1.344636 12 C 4.104731 3.019803 5.804905 2.419204 1.447028 13 C 4.039218 2.884500 4.879071 1.403830 2.488234 14 C 2.848253 2.999633 5.887958 2.440848 3.845792 15 C 3.711709 3.814035 5.626038 2.951685 5.045010 16 C 1.733807 4.214994 7.177445 2.946358 4.277068 17 C 1.718204 6.318970 9.540288 4.991697 5.942968 18 C 2.539984 6.326483 8.794002 4.084485 5.339934 19 C 8.192303 11.532487 12.246712 7.959913 9.106839 20 C 3.986554 7.606755 9.488696 4.752066 6.030033 21 C 4.704375 8.685377 10.833707 6.069451 7.015018 22 C 6.078646 9.907271 11.626410 6.950003 7.911363 23 C 6.761563 10.172504 11.207651 6.745623 7.944282 24 C 6.293466 9.274268 9.913345 5.590903 7.088428 25 C 4.976616 7.960784 8.982303 4.460476 6.080732 26 C 5.266294 2.374393 3.622348 2.357833 2.980521 27 C 6.429253 3.622954 2.346723 2.645002 3.602722 28 C 7.598386 4.075523 1.344144 4.029341 4.604819 29 C 7.841357 3.614977 2.350916 4.942781 5.078247 30 C 6.922454 2.342461 3.607692 4.794748 4.655232 31 C 5.600133 1.355087 4.064857 3.684090 3.643738 32 H 8.068672 6.895612 6.648465 4.769549 3.124771 33 H 6.780015 3.355402 4.885574 4.247331 2.133570 34 H 4.136684 4.782733 5.735056 0.973752 3.224664 35 H 2.848803 2.276449 6.226045 3.356947 4.116848 36 H 2.453997 7.229799 10.619150 6.054671 6.870044 37 H 4.431962 8.693981 11.360348 6.575486 7.273950 38 H 6.777353 10.765120 12.669782 7.970654 8.758101 39 H 7.116412 9.715358 9.753178 5.773095 7.407599 40 H 4.916614 7.348824 7.981378 3.611693 5.586656 41 H 6.571706 4.511515 2.587566 2.246148 3.722308 42 H 8.874942 4.501317 2.595310 5.986063 6.040982 43 H 7.361323 2.554906 4.506133 5.764157 5.388539 44 H 4.143470 2.329386 6.144343 3.359945 2.075609 45 H 3.548848 3.864019 6.741105 2.712210 2.044659 46 H 4.203153 4.656031 5.511588 2.612396 5.166134 47 H 3.458055 4.390605 6.602898 3.936650 5.954419 48 H 4.607492 3.481432 4.906945 3.345243 5.239078 6 7 8 9 10 6 N 0.000000 7 N 2.261566 0.000000 8 N 4.460211 6.420380 0.000000 9 N 9.102839 11.196235 7.608570 0.000000 10 C 1.319962 1.359460 5.745246 9.885446 0.000000 11 C 2.203664 1.320925 5.642390 11.258581 2.087680 12 C 2.436614 3.601518 3.342516 9.946535 3.473458 13 C 3.301367 4.372933 2.956437 9.955645 4.271723 14 C 4.627762 5.866652 2.475049 10.022169 5.723707 15 C 5.746185 6.875588 3.184560 10.361856 6.757656 16 C 4.749447 6.432262 1.302612 8.868876 6.008191 17 C 6.080310 8.073435 2.304969 7.743453 7.398695 18 C 5.271391 7.377884 1.379658 6.845423 6.577236 19 C 8.193704 10.343177 6.482987 1.142774 9.060700 20 C 5.633248 7.861402 2.463516 5.370735 6.861271 21 C 6.535860 8.788562 3.728349 4.814271 7.727172 22 C 7.241517 9.497082 4.872818 3.492270 8.326193 23 C 7.148820 9.361053 5.080527 2.578016 8.135980 24 C 6.329853 8.492285 4.246548 3.493846 7.312630 25 C 5.518968 7.702161 2.866751 4.816023 6.633504 26 C 4.001320 4.279109 4.422085 11.299372 4.596668 27 C 4.346663 4.334837 5.189869 11.477930 4.676162 28 C 5.412191 4.871265 6.540730 12.793944 5.493384 29 C 6.105029 5.333858 7.209963 13.876130 6.172306 30 C 5.864957 5.284453 6.682397 13.738013 6.111799 31 C 4.881423 4.776341 5.351576 12.514691 5.373068 32 H 2.099047 2.151112 6.377089 9.601109 1.080750 33 H 3.231783 2.148219 6.119341 12.196859 3.147335 34 H 3.249828 4.993429 1.935045 8.118572 4.367658 35 H 5.105608 6.104549 3.316556 10.915403 6.142146 36 H 6.953541 8.973796 3.347721 7.701778 8.261475 37 H 6.914521 9.124077 4.068983 5.618342 8.133072 38 H 8.070104 10.311025 5.830493 3.476519 9.126361 39 H 6.576313 8.622397 4.885834 3.479423 7.433593 40 H 5.110837 7.178760 2.521105 5.630384 6.194941 41 H 4.138406 4.408223 4.940630 10.679347 4.479720 42 H 7.042634 6.043122 8.284617 14.879615 6.982517 43 H 6.663028 5.964142 7.440519 14.645966 6.885651 44 H 3.261184 3.971221 4.036573 10.860221 4.124825 45 H 2.518095 4.195246 2.732033 9.097830 3.752798 46 H 5.640283 6.900994 3.005450 9.640003 6.635061 47 H 6.652885 7.873357 3.488273 10.560667 7.728210 48 H 6.076057 6.860946 4.187039 11.319362 6.939158 11 12 13 14 15 11 C 0.000000 12 C 2.523247 0.000000 13 C 3.343029 1.553606 0.000000 14 C 4.760808 2.549629 1.563894 0.000000 15 C 5.837710 3.921538 2.560176 1.535565 0.000000 16 C 5.441718 2.968037 2.521844 1.506456 2.487118 17 C 7.226580 4.781170 4.814027 3.916984 4.679892 18 C 6.665933 4.356873 4.259046 3.669431 4.359090 19 C 10.318977 8.891616 8.892694 8.911261 9.279652 20 C 7.366075 5.318984 5.264042 4.932269 5.495719 21 C 8.351575 6.351377 6.502161 6.140705 6.785319 22 C 9.219391 7.421192 7.563601 7.337065 7.901509 23 C 9.205405 7.603600 7.591351 7.529941 7.944794 24 C 8.319934 6.767162 6.565408 6.588610 6.884037 25 C 7.355904 5.580174 5.316235 5.228610 5.572980 26 C 3.218811 2.512793 1.526201 2.537538 3.003756 27 C 3.603826 3.569124 2.532909 3.627368 3.679429 28 C 4.240141 4.704571 3.806388 4.776802 4.681697 29 C 4.547287 5.065729 4.350696 5.131773 5.124311 30 C 4.242405 4.384000 3.848990 4.426773 4.659721 31 C 3.582683 3.107727 2.562986 3.125109 3.627318 32 H 3.131142 4.459883 5.199866 6.632474 7.611505 33 H 1.080499 2.856210 3.534319 4.814548 5.837082 34 H 4.356348 2.649789 1.924322 2.493705 3.082944 35 H 4.877928 2.751442 2.166502 1.092273 2.154817 36 H 8.153066 5.740503 5.873425 4.953508 5.678873 37 H 8.604062 6.510380 6.796640 6.308295 7.063376 38 H 10.057302 8.280208 8.523898 8.267742 8.880798 39 H 8.558261 7.221340 6.904485 7.062602 7.223705 40 H 6.804301 5.100098 4.602923 4.604321 4.797994 41 H 3.905665 3.808866 2.724742 3.868807 3.828816 42 H 5.372099 6.110619 5.433547 6.183248 6.091711 43 H 4.899593 5.066623 4.698212 5.101633 5.373732 44 H 2.737583 1.090454 2.189969 2.810453 4.229100 45 H 3.310041 1.090353 2.180551 2.759789 4.196615 46 H 6.016456 4.218867 2.780438 2.169040 1.091971 47 H 6.795659 4.716195 3.511191 2.172070 1.092420 48 H 5.800885 4.243160 2.824788 2.173917 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431490 0.000000 18 C 2.226671 1.366018 0.000000 19 C 7.735546 6.613941 5.702654 0.000000 20 C 3.596699 2.537697 1.474775 4.227962 0.000000 21 C 4.718557 3.033144 2.503700 3.719378 1.400218 22 C 5.974279 4.410373 3.775607 2.453372 2.420966 23 C 6.317203 5.203286 4.267418 1.435242 2.792720 24 C 5.537628 4.940690 3.764961 2.454065 2.420924 25 C 4.154663 3.758414 2.487055 3.720427 1.399734 26 C 3.866632 6.245393 5.751178 10.264912 6.753148 27 C 4.881781 7.243131 6.558514 10.508058 7.369527 28 C 6.137006 8.536083 7.912106 11.844850 8.750953 29 C 6.584308 8.991433 8.553027 12.888131 9.542878 30 C 5.873133 8.214051 7.956257 12.699536 9.082048 31 C 4.527285 6.849093 6.599264 11.455356 7.749069 32 H 6.802515 8.014857 7.104979 8.870406 7.179594 33 H 5.699414 7.618934 7.194573 11.226700 8.046892 34 H 2.460696 4.205437 3.184953 7.077219 3.780172 35 H 2.120138 4.267281 4.329317 9.791295 5.699464 36 H 3.489897 1.079739 2.208698 6.611303 2.940126 37 H 4.825675 2.750011 2.729369 4.584319 2.161092 38 H 6.861731 5.075387 4.648970 2.674491 3.403918 39 H 6.178451 5.877889 4.633664 2.675740 3.403933 40 H 3.775820 4.026022 2.686657 4.593897 2.150697 41 H 4.903691 7.146299 6.287834 9.751919 6.912188 42 H 7.649292 10.058826 9.630711 13.907385 10.614810 43 H 6.516483 8.772251 8.654851 13.589805 9.855504 44 H 3.359530 5.105400 4.955513 9.789093 6.061967 45 H 2.576849 3.936496 3.509535 8.030061 4.423015 46 H 2.771588 4.802413 4.202653 8.594338 5.104537 47 H 2.696870 4.493948 4.414321 9.468931 5.610487 48 H 3.439962 5.712721 5.412231 10.253079 6.539529 21 22 23 24 25 21 C 0.000000 22 C 1.385466 0.000000 23 C 2.407685 1.399684 0.000000 24 C 2.788599 2.426169 1.399081 0.000000 25 C 2.413941 2.788865 2.407862 1.386116 0.000000 26 C 8.016313 9.053073 9.003660 7.903022 6.699143 27 C 8.691440 9.594636 9.346393 8.132928 7.055514 28 C 10.074463 10.978170 10.707503 9.474112 8.420948 29 C 10.828589 11.831801 11.688158 10.510699 9.376330 30 C 10.302207 11.405414 11.424272 10.341341 9.117861 31 C 8.945404 10.072584 10.151279 9.118899 7.863233 32 H 7.957127 8.387915 8.090560 7.318803 6.832346 33 H 9.060199 10.015341 10.060807 9.158679 8.111691 34 H 5.105684 5.990687 5.824274 4.707037 3.523838 35 H 6.796300 8.064198 8.386969 7.533318 6.160542 36 H 2.938575 4.258847 5.272675 5.283796 4.284234 37 H 1.084426 2.133144 3.385618 3.872775 3.401601 38 H 2.147051 1.083882 2.157128 3.407803 3.872721 39 H 3.872567 3.407946 2.156570 1.083979 2.147721 40 H 3.395233 3.872370 3.390932 2.142459 1.083518 41 H 8.252961 9.041487 8.661321 7.394750 6.418866 42 H 11.906613 12.898907 12.727408 11.530340 10.417790 43 H 11.028280 12.183575 12.286016 11.249859 9.993867 44 H 7.011254 8.161611 8.471130 7.707277 6.482021 45 H 5.355207 6.440754 6.724813 6.011128 4.835783 46 H 6.460366 7.448393 7.322586 6.166269 4.934928 47 H 6.809996 7.968596 8.117729 7.151146 5.835494 48 H 7.843554 8.946472 8.941044 7.829436 6.547005 26 27 28 29 30 26 C 0.000000 27 C 1.393676 0.000000 28 C 2.405833 1.385384 0.000000 29 C 2.824860 2.428756 1.385026 0.000000 30 C 2.442890 2.786047 2.381070 1.390394 0.000000 31 C 1.394829 2.378997 2.720746 2.393876 1.384238 32 H 5.568113 5.506766 6.291670 7.060175 7.108901 33 H 3.044120 3.531441 3.909127 3.897681 3.450583 34 H 3.196889 3.608596 4.993062 5.876625 5.635105 35 H 2.756705 4.037177 4.995105 5.051955 4.096868 36 H 7.299219 8.318471 9.606255 10.031107 9.209252 37 H 8.319514 9.134945 10.503404 11.143159 10.492610 38 H 10.028259 10.614768 11.999302 12.822727 12.350419 39 H 8.124941 8.170193 9.458726 10.588542 10.560995 40 H 5.885687 6.126663 7.471181 8.476427 8.309616 41 H 2.145790 1.081628 2.146198 3.402925 3.867573 42 H 3.907832 3.404514 2.147303 1.083163 2.162454 43 H 3.409955 3.868961 3.377693 2.162441 1.083413 44 H 2.749811 3.990527 4.926149 4.984525 4.055389 45 H 3.461602 4.471486 5.692764 6.122732 5.430352 46 H 3.332116 3.675291 4.767471 5.474534 5.249078 47 H 4.010557 4.739995 5.663009 5.987798 5.426534 48 H 2.669002 3.201913 3.952170 4.268644 3.877112 31 32 33 34 35 31 C 0.000000 32 H 6.410985 0.000000 33 H 2.987631 4.162013 0.000000 34 H 4.435114 5.002935 4.922927 0.000000 35 H 2.822342 7.125174 4.725556 3.495624 0.000000 36 H 7.846807 8.830520 8.550719 5.245673 5.212279 37 H 9.113957 8.430848 9.246013 5.640763 6.811128 38 H 11.002875 9.146909 10.857007 7.014475 8.932475 39 H 9.414846 7.346528 9.424247 4.986884 8.069421 40 H 7.112708 6.458116 7.521477 2.735584 5.619206 41 H 3.366908 5.165529 4.110145 3.168175 4.519606 42 H 3.386776 7.821990 4.660913 6.929885 6.059089 43 H 2.135450 7.901787 3.971478 6.556739 4.569877 44 H 2.817783 5.160392 2.702347 3.630813 2.566495 45 H 4.112282 4.601350 3.799490 2.536293 3.068479 46 H 4.260583 7.381178 6.172828 2.654362 3.061279 47 H 4.435286 8.581016 6.760292 3.896986 2.513815 48 H 3.080054 7.833696 5.640234 3.748461 2.473970 36 37 38 39 40 36 H 0.000000 37 H 2.327081 0.000000 38 H 4.722229 2.457504 0.000000 39 H 6.295694 4.956694 4.302551 0.000000 40 H 4.752519 4.297738 4.956232 2.472315 0.000000 41 H 8.222282 8.807783 10.083916 7.329107 5.444276 42 H 11.094532 12.226150 13.894424 11.567550 9.498426 43 H 9.718289 11.134858 13.096687 11.522234 9.227900 44 H 5.997094 7.024565 8.964548 8.223281 6.051628 45 H 4.843599 5.471315 7.259766 6.576951 4.530585 46 H 5.812381 6.895699 8.473960 6.390781 4.052741 47 H 5.384456 6.996023 8.899536 7.567232 5.172512 48 H 6.709473 8.123823 9.936212 8.092629 5.707032 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950569 2.519191 0.000000 44 H 4.473573 5.981751 4.534927 0.000000 45 H 4.541496 7.178234 6.085872 1.772414 0.000000 46 H 3.513004 6.433987 6.084430 4.762360 4.408472 47 H 4.907350 6.906639 6.008186 4.910751 4.850826 48 H 3.558335 5.169336 4.576743 4.426040 4.754880 46 47 48 46 H 0.000000 47 H 1.776145 0.000000 48 H 1.774389 1.771362 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321751 0.0730138 0.0655210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8982741031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.8558184590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000145 0.000269 -0.000406 Rot= 1.000000 -0.000002 0.000020 0.000007 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3659 3269. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3661 3500. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99389963 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018407 0.000115100 0.000004226 2 9 -0.000007647 -0.000009824 -0.000007030 3 9 0.000014985 0.000024396 0.000008515 4 8 -0.000026153 -0.000036432 -0.000026982 5 7 0.000037657 -0.000061508 -0.000062940 6 7 -0.000010118 0.000017035 0.000017710 7 7 -0.000005091 0.000017611 0.000016776 8 7 0.000005830 0.000056907 0.000016486 9 7 0.029594397 -0.017266304 0.026619078 10 6 0.000002684 -0.000002332 -0.000002599 11 6 -0.000007467 0.000014558 0.000017181 12 6 -0.000009800 0.000051910 -0.000011791 13 6 0.000022815 0.000003832 0.000045336 14 6 0.000011227 0.000077044 0.000019083 15 6 0.000003135 0.000019277 -0.000012553 16 6 -0.000076238 -0.000207514 -0.000084268 17 6 0.000014002 -0.000023796 -0.000007330 18 6 -0.000022774 -0.000002057 0.000001740 19 6 -0.029030821 0.016896544 -0.026105496 20 6 0.000065681 -0.000011767 0.000066575 21 6 -0.000094233 -0.000027387 -0.000143328 22 6 0.000412323 -0.000056625 -0.000161197 23 6 -0.000664023 0.000391016 -0.000605494 24 6 -0.000069583 0.000029791 0.000429265 25 6 -0.000083749 0.000157574 -0.000027711 26 6 -0.000004926 -0.000003190 -0.000000289 27 6 -0.000025358 -0.000038965 -0.000019910 28 6 -0.000012441 -0.000017269 -0.000006324 29 6 0.000000147 0.000001474 -0.000000578 30 6 0.000012812 0.000023101 0.000009551 31 6 -0.000004574 -0.000009384 -0.000002531 32 1 0.000003625 -0.000005462 -0.000003800 33 1 0.000007122 -0.000012488 -0.000010874 34 1 0.000011181 0.000028528 0.000030323 35 1 -0.000002168 0.000004407 0.000020008 36 1 -0.000000819 -0.000024933 -0.000010778 37 1 -0.000020427 0.000002134 -0.000013416 38 1 -0.000001178 -0.000004649 0.000012185 39 1 -0.000018847 -0.000071078 -0.000012370 40 1 -0.000046773 -0.000061569 -0.000021221 41 1 0.000009224 0.000018093 0.000008268 42 1 0.000004019 0.000009500 0.000003799 43 1 -0.000004254 -0.000004772 -0.000001174 44 1 -0.000010013 -0.000005508 0.000020606 45 1 0.000002716 -0.000000067 0.000001070 46 1 0.000001796 0.000002990 -0.000003720 47 1 -0.000001718 0.000002200 0.000000005 48 1 0.000005408 -0.000000139 -0.000002086 ------------------------------------------------------------------- Cartesian Forces: Max 0.029594397 RMS 0.005064756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043388099 RMS 0.002691615 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312304 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27642 -0.00002 0.00000 -0.00002 -0.00002 3.27640 R2 3.24694 0.00004 0.00000 0.00004 0.00004 3.24698 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54007 R5 2.65285 -0.00001 0.00000 -0.00001 -0.00001 2.65285 R6 1.84012 0.00001 0.00000 0.00001 0.00001 1.84014 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46158 0.00002 0.00000 0.00002 0.00002 2.46160 R14 2.60718 0.00001 0.00000 0.00001 0.00001 2.60719 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95533 -0.00001 0.00000 -0.00001 -0.00001 2.95532 R22 2.88410 0.00000 0.00000 0.00001 0.00001 2.88411 R23 2.90180 0.00000 0.00000 0.00000 0.00000 2.90179 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06410 0.00000 0.00000 0.00000 0.00000 2.06410 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58140 0.00000 0.00000 0.00000 0.00000 2.58140 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78692 0.00006 0.00000 0.00007 0.00007 2.78699 R32 2.71222 0.00085 0.00000 0.00098 0.00098 2.71319 R33 2.64603 -0.00012 0.00000 -0.00013 -0.00013 2.64589 R34 2.64511 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61815 0.00015 0.00000 0.00017 0.00017 2.61832 R36 2.04927 0.00001 0.00000 0.00002 0.00002 2.04928 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04826 R39 2.64388 -0.00030 0.00000 -0.00035 -0.00035 2.64353 R40 2.61938 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04755 0.00001 0.00000 0.00001 0.00001 2.04756 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61583 0.00000 0.00000 0.00000 0.00000 2.61583 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56305 -0.00001 0.00000 -0.00001 -0.00001 1.56304 A2 1.86167 -0.00001 0.00000 -0.00001 -0.00001 1.86167 A3 1.91279 0.00000 0.00000 0.00000 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Maximum Force 0.043388 0.000002 NO RMS Force 0.002692 0.000001 NO Maximum Displacement 0.033090 0.000006 NO RMS Displacement 0.003123 0.000004 NO Predicted change in Energy=-2.139295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995021 7.920383 6.672395 2 9 0 -2.008351 10.819648 2.840497 3 9 0 2.394915 9.463744 -0.013543 4 8 0 1.073270 8.394662 4.463302 5 7 0 1.124142 11.165092 5.086475 6 7 0 2.152324 10.898340 5.923265 7 7 0 2.718992 12.532686 4.466393 8 7 0 -0.509824 7.364620 6.487907 9 7 0 3.793719 4.284686 11.991680 10 6 0 3.079676 11.743165 5.512668 11 6 0 1.482599 12.134493 4.226351 12 6 0 -0.101112 10.397365 5.143433 13 6 0 -0.064079 9.170983 4.190379 14 6 0 -1.364761 8.321784 4.371593 15 6 0 -1.374529 7.105806 3.433908 16 6 0 -1.497806 7.862167 5.800039 17 6 0 -2.211485 7.229829 8.036767 18 6 0 -0.891172 7.008528 7.765111 19 6 0 2.996717 4.750567 11.274150 20 6 0 0.109552 6.432399 8.682552 21 6 0 -0.120055 6.380242 10.062760 22 6 0 0.820313 5.825530 10.915854 23 6 0 2.016919 5.321553 10.393597 24 6 0 2.262614 5.377421 9.017579 25 6 0 1.312080 5.929216 8.172853 26 6 0 0.058709 9.654958 2.748162 27 6 0 1.180391 9.325055 1.989658 28 6 0 1.301316 9.797712 0.693023 29 6 0 0.340170 10.600272 0.101086 30 6 0 -0.784342 10.936091 0.846668 31 6 0 -0.903622 10.462313 2.141822 32 1 0 4.048545 11.796158 5.988594 33 1 0 0.820087 12.514519 3.462063 34 1 0 0.913292 7.955647 5.317632 35 1 0 -2.219543 8.959598 4.135792 36 1 0 -2.761355 7.012143 8.940142 37 1 0 -1.032407 6.789892 10.482042 38 1 0 0.636617 5.790003 11.983474 39 1 0 3.191632 4.989137 8.616096 40 1 0 1.497112 5.969392 7.106001 41 1 0 1.954033 8.703817 2.420310 42 1 0 0.469548 10.952320 -0.915066 43 1 0 -1.568017 11.561066 0.435520 44 1 0 -0.939624 11.049659 4.897461 45 1 0 -0.209416 10.062008 6.175264 46 1 0 -0.494306 6.485184 3.614011 47 1 0 -2.270317 6.503604 3.602129 48 1 0 -1.367503 7.427550 2.390115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905374 0.000000 3 F 8.725545 5.419664 0.000000 4 O 4.653604 4.243871 4.788718 0.000000 5 N 5.478210 3.869917 5.524457 2.840109 0.000000 6 N 5.993712 5.178887 6.112496 3.092613 1.352233 7 N 7.667446 5.284487 5.439968 4.453275 2.190516 8 N 2.553256 5.242747 7.423791 2.768790 4.367773 9 N 9.359492 12.653611 13.149322 8.998290 10.106853 10 C 7.270528 5.820773 6.016948 4.042191 2.083248 11 C 6.617472 3.979465 5.093321 3.769620 1.344635 12 C 4.104616 3.019834 5.804842 2.419209 1.447030 13 C 4.039161 2.884522 4.879069 1.403826 2.488238 14 C 2.848255 2.999631 5.888009 2.440844 3.845789 15 C 3.711783 3.813986 5.626144 2.951698 5.045011 16 C 1.733796 4.215001 7.177468 2.946328 4.277043 17 C 1.718227 6.318962 9.540271 4.991603 5.942804 18 C 2.540018 6.326495 8.793969 4.084402 5.339813 19 C 8.192974 11.533037 12.246968 7.960322 9.107140 20 C 3.986628 7.606778 9.488625 4.751979 6.029888 21 C 4.704471 8.685336 10.833510 6.069254 7.014715 22 C 6.078827 9.907267 11.626164 6.949810 7.911062 23 C 6.761717 10.172569 11.207550 6.745581 7.944152 24 C 6.293590 9.274444 9.913460 5.591039 7.088500 25 C 4.976670 7.960879 8.982343 4.460518 6.080744 26 C 5.266272 2.374397 3.622352 2.357835 2.980496 27 C 6.429245 3.622956 2.346725 2.644999 3.602662 28 C 7.598405 4.075524 1.344145 4.029337 4.604730 29 C 7.841390 3.614976 2.350917 4.942781 5.078162 30 C 6.922477 2.342458 3.607692 4.794750 4.655181 31 C 5.600129 1.355087 4.064859 3.684095 3.643721 32 H 8.068522 6.895656 6.648330 4.769586 3.124772 33 H 6.779924 3.355442 4.885401 4.247330 2.133569 34 H 4.136610 4.782750 5.735066 0.973759 3.224659 35 H 2.848805 2.276439 6.226103 3.356938 4.116822 36 H 2.454013 7.229784 10.619131 6.054569 6.869849 37 H 4.432074 8.693941 11.360164 6.575287 7.273598 38 H 6.777528 10.765092 12.669507 7.970440 8.757732 39 H 7.116521 9.715566 9.753335 5.773280 7.407778 40 H 4.916670 7.348998 7.981507 3.611846 5.586850 41 H 6.571692 4.511517 2.587568 2.246138 3.722234 42 H 8.874989 4.501315 2.595311 5.986062 6.040882 43 H 7.361353 2.554900 4.506134 5.764161 5.388496 44 H 4.143358 2.329417 6.144284 3.359948 2.075615 45 H 3.548703 3.864046 6.741052 2.712221 2.044659 46 H 4.203223 4.655988 5.511675 2.612412 5.166146 47 H 3.458177 4.390551 6.603022 3.936660 5.954418 48 H 4.607561 3.481358 4.907081 3.345263 5.239071 6 7 8 9 10 6 N 0.000000 7 N 2.261565 0.000000 8 N 4.460160 6.420333 0.000000 9 N 9.124705 11.216706 7.635312 0.000000 10 C 1.319962 1.359459 5.745194 9.905370 0.000000 11 C 2.203662 1.320926 5.642346 11.281005 2.087680 12 C 2.436614 3.601523 3.342483 9.971612 3.473460 13 C 3.301379 4.372953 2.956395 9.980922 4.271740 14 C 4.627766 5.866662 2.475048 10.048572 5.723716 15 C 5.746208 6.875607 3.184589 10.387731 6.757683 16 C 4.749419 6.432242 1.302622 8.895787 6.008167 17 C 6.080106 8.073256 2.304948 7.770308 7.398490 18 C 5.271233 7.377746 1.379666 6.872511 6.577075 19 C 8.193905 10.343310 6.483612 1.169233 9.060794 20 C 5.633047 7.861214 2.463561 5.397785 6.861052 21 C 6.535467 8.788178 3.728337 4.840425 7.726743 22 C 7.241105 9.496656 4.872862 3.517491 8.325715 23 C 7.148619 9.360827 5.080647 2.604991 8.135724 24 C 6.329888 8.492313 4.246718 3.519038 7.312638 25 C 5.518954 7.702147 2.866838 4.842154 6.633474 26 C 4.001313 4.279106 4.422054 11.323990 4.596667 27 C 4.346624 4.334790 5.189833 11.501097 4.676124 28 C 5.412119 4.871161 6.540706 12.816597 5.493298 29 C 6.104959 5.333753 7.209952 13.899635 6.172222 30 C 5.864919 5.284399 6.682390 13.762671 6.111756 31 C 4.881418 4.776338 5.351564 12.539848 5.373067 32 H 2.099047 2.151112 6.377034 9.618949 1.080750 33 H 3.231781 2.148220 6.119302 12.219943 3.147335 34 H 3.249836 4.993440 1.934972 8.143447 4.367670 35 H 5.105585 6.104538 3.316555 10.942079 6.142129 36 H 6.953295 8.973574 3.347700 7.727865 8.261222 37 H 6.914065 9.123635 4.068970 5.643275 8.132578 38 H 8.069610 10.310508 5.830524 3.497619 9.125788 39 H 6.576487 8.622561 4.885989 3.500475 7.433754 40 H 5.111037 7.178952 2.521208 5.655307 6.195133 41 H 4.138351 4.408158 4.940585 10.701602 4.479663 42 H 7.042544 6.042984 8.284610 14.902736 6.982404 43 H 6.662994 5.964095 7.440519 14.671018 6.885611 44 H 3.261182 3.971229 4.036552 10.885648 4.124827 45 H 2.518088 4.195243 2.732012 9.123225 3.752792 46 H 5.640324 6.901023 3.005483 9.665128 6.635104 47 H 6.652904 7.873372 3.488323 10.586817 7.728233 48 H 6.076078 6.860961 4.187060 11.344861 6.939184 11 12 13 14 15 11 C 0.000000 12 C 2.523251 0.000000 13 C 3.343037 1.553607 0.000000 14 C 4.760810 2.549624 1.563890 0.000000 15 C 5.837709 3.921533 2.560173 1.535562 0.000000 16 C 5.441698 2.968015 2.521820 1.506455 2.487138 17 C 7.226428 4.781040 4.813952 3.916989 4.679977 18 C 6.665818 4.356788 4.258991 3.669454 4.359176 19 C 10.319225 8.892051 8.893164 8.911868 9.280320 20 C 7.365926 5.318900 5.263992 4.932316 5.495838 21 C 8.351262 6.351174 6.502017 6.140705 6.785413 22 C 9.219061 7.421021 7.563480 7.337111 7.901643 23 C 9.205247 7.603561 7.591349 7.530052 7.944983 24 C 8.319995 6.767277 6.565552 6.588802 6.884294 25 C 7.355911 5.580220 5.316292 5.228713 5.573134 26 C 3.218789 2.512774 1.526204 2.537548 3.003763 27 C 3.603757 3.569088 2.532906 3.627391 3.679475 28 C 4.240025 4.704523 3.806388 4.776841 4.681768 29 C 4.547174 5.065685 4.350701 5.131815 5.124371 30 C 4.242340 4.383973 3.848998 4.426803 4.659744 31 C 3.582666 3.107718 2.562997 3.125123 3.627310 32 H 3.131142 4.459885 5.199884 6.632485 7.611541 33 H 1.080499 2.856214 3.534321 4.814544 5.837063 34 H 4.356347 2.649782 1.924317 2.493707 3.082981 35 H 4.877911 2.751411 2.166492 1.092273 2.154816 36 H 8.152880 5.740351 5.873342 4.953511 5.678968 37 H 8.603702 6.510140 6.796490 6.308307 7.063501 38 H 10.056898 8.279988 8.523751 8.267779 8.880942 39 H 8.558434 7.221530 6.904670 7.062795 7.223932 40 H 6.804489 5.100288 4.603081 4.604460 4.798127 41 H 3.905583 3.808822 2.724732 3.868831 3.828883 42 H 5.371962 6.110567 5.433552 6.183298 6.091786 43 H 4.899538 5.066602 4.698222 5.101660 5.373743 44 H 2.737593 1.090454 2.189969 2.810441 4.229079 45 H 3.310041 1.090353 2.180554 2.759788 4.196624 46 H 6.016462 4.218873 2.780434 2.169037 1.091971 47 H 6.795656 4.716189 3.511187 2.172069 1.092420 48 H 5.800876 4.243148 2.824787 2.173918 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431489 0.000000 18 C 2.226705 1.366016 0.000000 19 C 7.736194 6.614587 5.703282 0.000000 20 C 3.596766 2.537744 1.474812 4.228553 0.000000 21 C 4.718590 3.033237 2.503708 3.719889 1.400147 22 C 5.974374 4.410556 3.775692 2.453703 2.420973 23 C 6.317341 5.203419 4.267531 1.435759 2.792795 24 C 5.537806 4.940746 3.765043 2.454377 2.420930 25 C 4.154757 3.758407 2.487063 3.720922 1.399664 26 C 3.866625 6.245348 5.751142 10.265350 6.753107 27 C 4.881780 7.243087 6.558469 10.508414 7.369463 28 C 6.137021 8.536062 7.912077 11.845180 8.750898 29 C 6.584332 8.991432 8.553017 12.888508 9.542846 30 C 5.873152 8.214051 7.956256 12.699981 9.082036 31 C 4.527291 6.849075 6.599255 11.455833 7.749057 32 H 6.802488 8.014634 7.104802 8.870389 7.179345 33 H 5.699398 7.618812 7.194482 11.226994 8.046773 34 H 2.460661 4.205323 3.184851 7.077662 3.780076 35 H 2.120135 4.267290 4.329341 9.791908 5.699513 36 H 3.489892 1.079737 2.208687 6.611937 2.940163 37 H 4.825715 2.750117 2.729371 4.584771 2.161026 38 H 6.861815 5.075558 4.649036 2.674629 3.403903 39 H 6.178618 5.877925 4.633725 2.675847 3.403916 40 H 3.775933 4.026005 2.686657 4.594325 2.150631 41 H 4.903686 7.146241 6.287773 9.752223 6.912100 42 H 7.649324 10.058836 9.630707 13.907743 10.614780 43 H 6.516506 8.772264 8.654861 13.590276 9.855507 44 H 3.359511 5.105288 4.955451 9.789561 6.061911 45 H 2.576828 3.936332 3.509436 8.030525 4.422929 46 H 2.771609 4.802496 4.202740 8.594991 5.104659 47 H 2.696901 4.494093 4.414454 9.469672 5.610663 48 H 3.439979 5.712799 5.412306 10.253718 6.539632 21 22 23 24 25 21 C 0.000000 22 C 1.385557 0.000000 23 C 2.407682 1.399504 0.000000 24 C 2.788398 2.425796 1.398897 0.000000 25 C 2.413748 2.788663 2.407854 1.386202 0.000000 26 C 8.016175 9.052942 9.003647 7.903171 6.699206 27 C 8.691263 9.594441 9.346336 8.133061 7.055562 28 C 10.074292 10.977972 10.707437 9.474243 8.420999 29 C 10.828453 11.831649 11.688120 10.510842 9.376395 30 C 10.302106 11.405317 11.424270 10.341496 9.117936 31 C 8.945308 10.072505 10.151294 9.119058 7.863310 32 H 7.956645 8.387358 8.090245 7.318776 6.832294 33 H 9.059935 10.015068 10.060683 9.158756 8.111709 34 H 5.105482 5.990504 5.824248 4.707178 3.523881 35 H 6.796313 8.064264 8.387080 7.533496 6.160635 36 H 2.938713 4.259089 5.272810 5.283804 4.284196 37 H 1.084434 2.133251 3.385592 3.872582 3.401431 38 H 2.147109 1.083890 2.156940 3.407437 3.872527 39 H 3.872374 3.407579 2.156377 1.083987 2.147774 40 H 3.395062 3.872175 3.390897 2.142558 1.083524 41 H 8.252750 9.041246 8.661233 7.394869 6.418899 42 H 11.906477 12.898747 12.727362 11.530482 10.417855 43 H 11.028204 12.183510 12.286032 11.250019 9.993949 44 H 7.011095 8.161492 8.471118 7.707397 6.482075 45 H 5.354999 6.440597 6.724791 6.011243 4.835833 46 H 6.460452 7.448509 7.322778 6.166546 4.935096 47 H 6.810183 7.968837 8.117985 7.151423 5.835666 48 H 7.843626 8.946577 8.941212 7.829691 6.547154 26 27 28 29 30 26 C 0.000000 27 C 1.393677 0.000000 28 C 2.405836 1.385384 0.000000 29 C 2.824863 2.428756 1.385025 0.000000 30 C 2.442891 2.786044 2.381068 1.390394 0.000000 31 C 1.394830 2.378996 2.720747 2.393878 1.384239 32 H 5.568118 5.506736 6.291591 7.060095 7.108862 33 H 3.044083 3.531356 3.908990 3.897541 3.450495 34 H 3.196896 3.608605 4.993072 5.876637 5.635116 35 H 2.756714 4.037202 4.995151 5.052009 4.096909 36 H 7.299168 8.318423 9.606230 10.031104 9.209249 37 H 8.319377 9.134775 10.503244 11.143034 10.492518 38 H 10.028103 10.614549 11.999076 12.822547 12.350296 39 H 8.125131 8.170371 9.458899 10.588724 10.561187 40 H 5.885844 6.126806 7.471322 8.476579 8.309776 41 H 2.145789 1.081628 2.146198 3.402925 3.867570 42 H 3.907835 3.404513 2.147303 1.083163 2.162455 43 H 3.409956 3.868958 3.377692 2.162441 1.083413 44 H 2.749790 3.990493 4.926102 4.984480 4.055359 45 H 3.461590 4.471460 5.692726 6.122696 5.430331 46 H 3.332114 3.675323 4.767522 5.474572 5.249084 47 H 4.010567 4.740046 5.663092 5.987873 5.426567 48 H 2.669011 3.201977 3.952263 4.268719 3.877133 31 32 33 34 35 31 C 0.000000 32 H 6.410987 0.000000 33 H 2.987601 4.162013 0.000000 34 H 4.435124 5.002951 4.922920 0.000000 35 H 2.822360 7.125158 4.725540 3.495614 0.000000 36 H 7.846783 8.830242 8.550569 5.245552 5.212286 37 H 9.113865 8.430294 9.245713 5.640555 6.811153 38 H 11.002770 9.146242 10.856668 7.014272 8.932530 39 H 9.415041 7.346673 9.424419 4.987072 8.069604 40 H 7.112871 6.458298 7.521658 2.735748 5.619341 41 H 3.366906 5.165482 4.110053 3.168181 4.519628 42 H 3.386778 7.821880 4.660751 6.929898 6.059151 43 H 2.135450 7.901751 3.971407 6.556750 4.569917 44 H 2.817769 5.160393 2.702363 3.630805 2.566454 45 H 4.112277 4.601343 3.799493 2.536289 3.068446 46 H 4.260567 7.381232 6.172811 2.654416 3.061278 47 H 4.435282 8.581046 6.760275 3.897018 2.513817 48 H 3.080036 7.833732 5.640202 3.748503 2.473971 36 37 38 39 40 36 H 0.000000 37 H 2.327254 0.000000 38 H 4.722469 2.457584 0.000000 39 H 6.295683 4.956509 4.302176 0.000000 40 H 4.752467 4.297597 4.956045 2.472386 0.000000 41 H 8.222217 8.807579 10.083650 7.329275 5.444405 42 H 11.094542 12.226027 13.894235 11.567729 9.498577 43 H 9.718300 11.134792 13.096596 11.522428 9.228063 44 H 5.996958 7.024369 8.964379 8.223470 6.051813 45 H 4.843410 5.471051 7.259553 6.577144 4.530785 46 H 5.812476 6.895814 8.474089 6.391022 4.052873 47 H 5.384618 6.996255 8.899800 7.567455 5.172622 48 H 6.709564 8.123927 9.936328 8.092863 5.707173 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950566 2.519191 0.000000 44 H 4.473533 5.981698 4.534902 0.000000 45 H 4.541461 7.178191 6.085855 1.772410 0.000000 46 H 3.513064 6.434039 6.084426 4.762351 4.408498 47 H 4.907419 6.906735 6.008208 4.910727 4.850832 48 H 3.558422 5.169427 4.576746 4.426007 4.754881 46 47 48 46 H 0.000000 47 H 1.776146 0.000000 48 H 1.774387 1.771363 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320290 0.0729631 0.0654704 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.0255865887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.9831408332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000756 -0.000231 0.000346 Rot= 1.000000 0.000000 -0.000013 -0.000021 Ang= 0.00 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 5.22D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1327 707. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3135 1515. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99437944 A.U. after 11 cycles NFock= 11 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 0.000026878 0.000088136 0.000049172 2 9 -0.000007827 -0.000010886 -0.000004543 3 9 0.000011364 0.000024079 0.000010423 4 8 -0.000030526 -0.000043285 -0.000016064 5 7 0.000035246 -0.000063229 -0.000061752 6 7 -0.000008898 0.000015067 0.000018885 7 7 -0.000008007 0.000014932 0.000015645 8 7 0.000018531 0.000040896 0.000018153 9 7 -0.015220016 0.008910159 -0.013705856 10 6 0.000002203 -0.000002606 -0.000001109 11 6 -0.000006597 0.000018158 0.000015380 12 6 -0.000007014 0.000053286 -0.000010924 13 6 0.000026388 0.000013752 0.000041766 14 6 0.000010551 0.000081477 0.000015304 15 6 0.000002351 0.000013072 -0.000009404 16 6 -0.000037959 -0.000217560 -0.000070454 17 6 -0.000014555 -0.000011527 -0.000002301 18 6 0.000014883 -0.000001353 -0.000011240 19 6 0.014910319 -0.008767013 0.013432984 20 6 -0.000031496 0.000034482 -0.000015502 21 6 -0.000004257 -0.000094459 0.000060581 22 6 -0.000140589 0.000170751 0.000099390 23 6 0.000341849 -0.000200722 0.000309438 24 6 0.000066233 0.000045945 -0.000214435 25 6 0.000110621 0.000059295 0.000029019 26 6 -0.000007268 -0.000006550 -0.000003376 27 6 -0.000023560 -0.000038207 -0.000017907 28 6 -0.000008441 -0.000016923 -0.000007347 29 6 -0.000001079 0.000001564 0.000000019 30 6 0.000013531 0.000022535 0.000009272 31 6 -0.000004567 -0.000009430 -0.000003194 32 1 0.000003372 -0.000005434 -0.000003693 33 1 0.000007276 -0.000012098 -0.000010747 34 1 0.000020613 0.000035882 0.000016038 35 1 -0.000003284 0.000003602 0.000020857 36 1 -0.000006573 -0.000023395 -0.000006906 37 1 0.000004915 -0.000012542 0.000004556 38 1 -0.000000200 -0.000002184 -0.000007588 39 1 -0.000036804 -0.000062515 -0.000007909 40 1 -0.000025558 -0.000070330 -0.000003204 41 1 0.000009505 0.000017657 0.000007197 42 1 0.000003873 0.000009308 0.000003935 43 1 -0.000004137 -0.000004741 -0.000001043 44 1 -0.000009733 -0.000005410 0.000019950 45 1 0.000003794 0.000002037 0.000002163 46 1 0.000001442 0.000003148 -0.000003927 47 1 -0.000001540 0.000001488 -0.000001176 48 1 0.000004749 0.000001691 0.000001476 ------------------------------------------------------------------- Cartesian Forces: Max 0.015220016 RMS 0.002607447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022335808 RMS 0.001385705 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00313070 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27640 0.00001 0.00000 0.00002 0.00002 3.27642 R2 3.24698 -0.00002 0.00000 -0.00004 -0.00004 3.24694 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54007 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65285 0.00000 0.00000 -0.00001 -0.00001 2.65284 R6 1.84014 -0.00001 0.00000 -0.00001 -0.00001 1.84013 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46160 -0.00001 0.00000 -0.00002 -0.00002 2.46158 R14 2.60719 -0.00001 0.00000 -0.00002 -0.00002 2.60717 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93589 0.00000 0.00000 0.00001 0.00001 2.93590 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95532 0.00000 0.00000 0.00001 0.00001 2.95533 R22 2.88411 0.00000 0.00000 0.00000 0.00000 2.88411 R23 2.90179 0.00000 0.00000 -0.00001 -0.00001 2.90179 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06410 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06438 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58140 0.00000 0.00000 0.00000 0.00000 2.58140 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78699 -0.00003 0.00000 -0.00007 -0.00007 2.78692 R32 2.71319 -0.00044 0.00000 -0.00097 -0.00097 2.71222 R33 2.64589 0.00006 0.00000 0.00013 0.00013 2.64603 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64511 R35 2.61832 -0.00008 0.00000 -0.00017 -0.00017 2.61815 R36 2.04928 -0.00001 0.00000 -0.00001 -0.00001 2.04927 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04826 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64353 0.00016 0.00000 0.00035 0.00035 2.64388 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61938 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04756 0.00000 0.00000 -0.00001 -0.00001 2.04755 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61583 0.00000 0.00000 0.00000 0.00000 2.61583 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56304 0.00000 0.00000 0.00001 0.00001 1.56305 A2 1.86167 0.00000 0.00000 0.00001 0.00001 1.86167 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11158 0.00000 0.00000 -0.00001 -0.00001 2.11157 A5 2.25674 0.00000 0.00000 0.00001 0.00001 2.25675 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95820 -0.00001 0.00000 -0.00003 -0.00003 1.95818 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15111 0.00000 0.00000 0.00000 0.00000 2.15111 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20984 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90165 0.00001 0.00000 0.00001 0.00001 1.90167 A17 1.85932 0.00000 0.00000 -0.00001 -0.00001 1.85931 A18 1.93066 0.00000 0.00000 0.00000 0.00000 1.93066 A19 1.91782 0.00000 0.00000 0.00001 0.00001 1.91783 A20 1.89765 -0.00001 0.00000 -0.00001 -0.00001 1.89763 A21 1.91408 0.00001 0.00000 0.00001 0.00001 1.91409 A22 1.92945 0.00001 0.00000 0.00002 0.00002 1.92947 A23 1.86910 0.00000 0.00000 0.00000 0.00000 1.86910 A24 1.91530 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90846 -0.00002 0.00000 -0.00004 -0.00004 1.90842 A26 1.92688 0.00000 0.00000 0.00001 0.00001 1.92688 A27 1.94392 0.00000 0.00000 0.00000 0.00000 1.94392 A28 1.92730 0.00000 0.00000 0.00000 0.00000 1.92730 A29 1.88469 -0.00001 0.00000 -0.00003 -0.00003 1.88467 A30 1.91438 0.00001 0.00000 0.00002 0.00002 1.91440 A31 1.90244 0.00001 0.00000 0.00002 0.00002 1.90246 A32 1.88993 -0.00001 0.00000 -0.00001 -0.00001 1.88992 A33 1.92220 0.00000 0.00000 0.00000 0.00000 1.92220 A34 1.92592 0.00000 0.00000 0.00001 0.00001 1.92593 A35 1.92863 0.00000 0.00000 -0.00001 -0.00001 1.92862 A36 1.89894 0.00000 0.00000 0.00000 0.00000 1.89895 A37 1.89636 0.00000 0.00000 -0.00001 -0.00001 1.89635 A38 1.89105 0.00000 0.00000 0.00000 0.00000 1.89105 A39 1.98460 0.00000 0.00000 0.00000 0.00000 1.98460 A40 2.14494 -0.00001 0.00000 -0.00001 -0.00001 2.14493 A41 2.15348 0.00001 0.00000 0.00001 0.00001 2.15350 A42 1.92619 -0.00001 0.00000 -0.00002 -0.00002 1.92616 A43 2.10965 0.00001 0.00000 0.00001 0.00001 2.10966 A44 2.24714 0.00001 0.00000 0.00001 0.00001 2.24715 A45 1.99264 0.00002 0.00000 0.00004 0.00004 1.99268 A46 2.08191 -0.00001 0.00000 -0.00002 -0.00002 2.08189 A47 2.20858 -0.00001 0.00000 -0.00002 -0.00002 2.20856 A48 2.11355 -0.00002 0.00000 -0.00005 -0.00005 2.11350 A49 2.09079 -0.00003 0.00000 -0.00006 -0.00006 2.09074 A50 2.07884 0.00005 0.00000 0.00011 0.00011 2.07895 A51 2.10662 0.00001 0.00000 0.00001 0.00001 2.10664 A52 2.10021 0.00001 0.00000 0.00001 0.00001 2.10022 A53 2.07622 -0.00001 0.00000 -0.00003 -0.00003 2.07619 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08819 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09518 0.00003 0.00000 0.00006 0.00006 2.09523 A57 2.09189 -0.00002 0.00000 -0.00005 -0.00005 2.09185 A58 2.09358 -0.00002 0.00000 -0.00004 -0.00004 2.09355 A59 2.09770 0.00004 0.00000 0.00009 0.00009 2.09779 A60 2.08849 -0.00005 0.00000 -0.00011 -0.00011 2.08838 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09507 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09973 A63 2.10636 0.00000 0.00000 0.00001 0.00001 2.10637 A64 2.08512 0.00001 0.00000 0.00001 0.00001 2.08513 A65 2.09170 -0.00001 0.00000 -0.00002 -0.00002 2.09168 A66 2.09900 0.00000 0.00000 -0.00001 -0.00001 2.09900 A67 2.13984 0.00000 0.00000 0.00001 0.00001 2.13985 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A70 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06239 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A81 2.08399 0.00000 0.00000 0.00000 0.00000 2.08399 A82 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14098 0.00000 0.00000 -0.00001 -0.00001 3.14097 A85 3.14280 -0.00003 0.00000 -0.00006 -0.00006 3.14275 D1 0.00084 -0.00001 0.00000 -0.00003 -0.00003 0.00082 D2 3.12355 0.00007 0.00000 0.00015 0.00015 3.12370 D3 0.00745 0.00001 0.00000 0.00003 0.00003 0.00749 D4 -3.11421 0.00001 0.00000 0.00002 0.00002 -3.11419 D5 1.25197 -0.00002 0.00000 -0.00004 -0.00004 1.25193 D6 -0.86218 -0.00003 0.00000 -0.00006 -0.00006 -0.86224 D7 -2.96207 -0.00003 0.00000 -0.00008 -0.00008 -2.96215 D8 0.00568 0.00000 0.00000 0.00000 0.00000 0.00568 D9 3.08407 0.00002 0.00000 0.00004 0.00004 3.08410 D10 -0.00686 0.00000 0.00000 -0.00001 -0.00001 -0.00686 D11 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14120 D12 -3.07841 -0.00002 0.00000 -0.00005 -0.00005 -3.07846 D13 0.07044 -0.00002 0.00000 -0.00005 -0.00005 0.07039 D14 -1.58714 -0.00002 0.00000 -0.00004 -0.00004 -1.58717 D15 2.55448 -0.00002 0.00000 -0.00005 -0.00005 2.55443 D16 0.51012 -0.00001 0.00000 -0.00003 -0.00003 0.51009 D17 1.47748 0.00001 0.00000 0.00001 0.00001 1.47749 D18 -0.66409 0.00000 0.00000 0.00000 0.00000 -0.66409 D19 -2.70845 0.00001 0.00000 0.00002 0.00002 -2.70843 D20 -0.00289 0.00001 0.00000 0.00001 0.00001 -0.00287 D21 3.13173 0.00000 0.00000 0.00001 0.00001 3.13174 D22 -0.00103 -0.00001 0.00000 -0.00002 -0.00002 -0.00105 D23 -3.13552 -0.00001 0.00000 -0.00001 -0.00001 -3.13553 D24 0.00468 0.00001 0.00000 0.00001 0.00001 0.00469 D25 3.13867 0.00001 0.00000 0.00001 0.00001 3.13869 D26 -0.00891 0.00001 0.00000 0.00001 0.00001 -0.00890 D27 -3.13152 -0.00007 0.00000 -0.00016 -0.00016 -3.13168 D28 0.01504 0.00001 0.00000 0.00001 0.00001 0.01506 D29 -3.13714 0.00002 0.00000 0.00005 0.00005 -3.13709 D30 0.94562 -0.00001 0.00000 -0.00001 -0.00001 0.94560 D31 3.06828 0.00001 0.00000 0.00002 0.00002 3.06830 D32 -1.09900 0.00000 0.00000 0.00000 0.00000 -1.09900 D33 3.07063 0.00000 0.00000 0.00000 0.00000 3.07063 D34 -1.08989 0.00002 0.00000 0.00004 0.00004 -1.08985 D35 1.02602 0.00001 0.00000 0.00001 0.00001 1.02603 D36 -1.11717 -0.00001 0.00000 -0.00001 -0.00001 -1.11718 D37 1.00550 0.00001 0.00000 0.00002 0.00002 1.00552 D38 3.12140 0.00000 0.00000 0.00000 0.00000 3.12141 D39 -1.03920 -0.00002 0.00000 -0.00004 -0.00004 -1.03924 D40 1.09233 0.00000 0.00000 -0.00001 -0.00001 1.09232 D41 -3.12749 -0.00002 0.00000 -0.00004 -0.00004 -3.12753 D42 3.13055 -0.00003 0.00000 -0.00007 -0.00007 3.13048 D43 -1.02110 -0.00002 0.00000 -0.00003 -0.00003 -1.02114 D44 1.04226 -0.00003 0.00000 -0.00007 -0.00007 1.04220 D45 1.02576 -0.00001 0.00000 -0.00002 -0.00002 1.02574 D46 -3.12589 0.00001 0.00000 0.00001 0.00001 -3.12588 D47 -1.06253 -0.00001 0.00000 -0.00002 -0.00002 -1.06255 D48 -0.02665 -0.00003 0.00000 -0.00006 -0.00006 -0.02671 D49 -3.13766 -0.00001 0.00000 -0.00002 -0.00002 -3.13768 D50 2.04613 -0.00003 0.00000 -0.00006 -0.00006 2.04607 D51 -1.06488 -0.00001 0.00000 -0.00003 -0.00003 -1.06490 D52 -2.12818 -0.00004 0.00000 -0.00009 -0.00009 -2.12827 D53 1.04400 -0.00002 0.00000 -0.00005 -0.00005 1.04394 D54 1.00571 0.00000 0.00000 0.00001 0.00001 1.00572 D55 3.10251 0.00001 0.00000 0.00002 0.00002 3.10252 D56 -1.08959 0.00001 0.00000 0.00002 0.00002 -1.08957 D57 -1.13327 0.00000 0.00000 -0.00001 -0.00001 -1.13327 D58 0.96353 0.00000 0.00000 0.00000 0.00000 0.96352 D59 3.05461 0.00000 0.00000 0.00000 0.00000 3.05462 D60 3.08344 -0.00001 0.00000 -0.00002 -0.00002 3.08343 D61 -1.10295 0.00000 0.00000 -0.00001 -0.00001 -1.10296 D62 0.98814 0.00000 0.00000 -0.00001 -0.00001 0.98813 D63 2.37862 -0.00008 0.00000 -0.00018 -0.00018 2.37844 D64 -0.78368 0.00000 0.00000 0.00001 0.00001 -0.78367 D65 -1.75575 -0.00007 0.00000 -0.00016 -0.00016 -1.75591 D66 1.36514 0.00001 0.00000 0.00003 0.00003 1.36517 D67 0.31846 -0.00006 0.00000 -0.00014 -0.00014 0.31832 D68 -2.84383 0.00002 0.00000 0.00005 0.00005 -2.84378 D69 -0.01411 -0.00001 0.00000 -0.00003 -0.00003 -0.01414 D70 3.13898 -0.00003 0.00000 -0.00008 -0.00008 3.13890 D71 3.10554 -0.00001 0.00000 -0.00002 -0.00002 3.10553 D72 -0.02455 -0.00003 0.00000 -0.00006 -0.00006 -0.02461 D73 2.84777 -0.00007 0.00000 -0.00016 -0.00016 2.84761 D74 -0.29212 -0.00008 0.00000 -0.00017 -0.00017 -0.29229 D75 -0.30585 -0.00005 0.00000 -0.00011 -0.00011 -0.30596 D76 2.83745 -0.00005 0.00000 -0.00012 -0.00012 2.83732 D77 3.13073 0.00003 0.00000 0.00006 0.00006 3.13079 D78 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D79 -0.01255 0.00003 0.00000 0.00007 0.00007 -0.01249 D80 3.11112 0.00000 0.00000 0.00001 0.00001 3.11113 D81 -3.13578 0.00002 0.00000 0.00004 0.00004 -3.13574 D82 0.00157 -0.00005 0.00000 -0.00011 -0.00011 0.00146 D83 0.00748 0.00001 0.00000 0.00003 0.00003 0.00751 D84 -3.13835 -0.00005 0.00000 -0.00011 -0.00011 -3.13847 D85 0.00884 -0.00005 0.00000 -0.00011 -0.00011 0.00873 D86 3.13980 -0.00001 0.00000 -0.00003 -0.00003 3.13977 D87 -3.11508 -0.00003 0.00000 -0.00006 -0.00006 -3.11513 D88 0.01588 0.00001 0.00000 0.00003 0.00003 0.01591 D89 3.13731 0.00005 0.00000 0.00011 0.00011 3.13742 D90 0.00002 0.00003 0.00000 0.00006 0.00006 0.00009 D91 0.00633 0.00001 0.00000 0.00002 0.00002 0.00635 D92 -3.13096 -0.00001 0.00000 -0.00002 -0.00002 -3.13098 D93 3.14088 -0.00001 0.00000 -0.00001 -0.00001 3.14087 D94 0.00097 0.00002 0.00000 0.00005 0.00005 0.00102 D95 -0.00502 0.00001 0.00000 0.00003 0.00003 -0.00499 D96 3.13825 0.00004 0.00000 0.00009 0.00009 3.13835 D97 0.00120 -0.00003 0.00000 -0.00008 -0.00008 0.00112 D98 -3.13613 0.00003 0.00000 0.00007 0.00007 -3.13607 D99 3.14111 -0.00006 0.00000 -0.00014 -0.00014 3.14097 D100 0.00378 0.00000 0.00000 0.00000 0.00000 0.00378 D101 -3.11162 0.00004 0.00000 0.00008 0.00008 -3.11154 D102 0.02537 0.00000 0.00000 0.00000 0.00000 0.02537 D103 0.00103 0.00002 0.00000 0.00005 0.00005 0.00107 D104 3.13802 -0.00001 0.00000 -0.00003 -0.00003 3.13798 D105 -0.02122 -0.00003 0.00000 -0.00006 -0.00006 -0.02128 D106 3.11030 -0.00003 0.00000 -0.00007 -0.00007 3.11023 D107 -3.13314 -0.00001 0.00000 -0.00003 -0.00003 -3.13316 D108 -0.00162 -0.00001 0.00000 -0.00003 -0.00003 -0.00165 D109 3.14059 -0.00003 0.00000 -0.00008 -0.00008 3.14051 D110 0.00024 -0.00001 0.00000 -0.00003 -0.00003 0.00021 D111 0.00363 0.00000 0.00000 0.00000 0.00000 0.00364 D112 -3.13671 0.00002 0.00000 0.00005 0.00005 -3.13666 D113 -3.14132 0.00002 0.00000 0.00004 0.00004 -3.14128 D114 -0.00016 0.00001 0.00000 0.00003 0.00003 -0.00013 D115 -0.00098 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.14018 -0.00001 0.00000 -0.00002 -0.00002 3.14017 D117 0.00042 0.00001 0.00000 0.00002 0.00002 0.00044 D118 3.14108 0.00001 0.00000 0.00001 0.00001 3.14109 D119 -3.14075 0.00001 0.00000 0.00003 0.00003 -3.14072 D120 -0.00009 0.00001 0.00000 0.00002 0.00002 -0.00006 D121 3.13260 0.00000 0.00000 -0.00001 -0.00001 3.13259 D122 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D123 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D124 -3.13978 0.00000 0.00000 0.00001 0.00001 -3.13977 Item Value Threshold Converged? Maximum Force 0.022336 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032715 0.000006 NO RMS Displacement 0.003131 0.000004 NO Predicted change in Energy=-6.553896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994434 7.919972 6.673028 2 9 0 -2.008374 10.819084 2.841054 3 9 0 2.395004 9.464056 -0.013225 4 8 0 1.073629 8.394365 4.463545 5 7 0 1.124331 11.164791 5.086794 6 7 0 2.152576 10.898124 5.923536 7 7 0 2.719013 12.532562 4.466677 8 7 0 -0.509272 7.364119 6.488247 9 7 0 3.776407 4.295573 11.975230 10 6 0 3.079827 11.743046 5.512912 11 6 0 1.482653 12.134247 4.226675 12 6 0 -0.100856 10.396968 5.143832 13 6 0 -0.063803 9.170603 4.190751 14 6 0 -1.364425 8.321319 4.372036 15 6 0 -1.374220 7.105410 3.434268 16 6 0 -1.497326 7.861630 5.800473 17 6 0 -2.210770 7.229484 8.037333 18 6 0 -0.890494 7.008151 7.765514 19 6 0 2.997363 4.750818 11.273964 20 6 0 0.110315 6.432149 8.682880 21 6 0 -0.119134 6.380322 10.063197 22 6 0 0.821254 5.825829 10.916265 23 6 0 2.017840 5.321545 10.393777 24 6 0 2.263365 5.377039 9.017526 25 6 0 1.312750 5.928755 8.172980 26 6 0 0.058834 9.654669 2.748550 27 6 0 1.180521 9.324956 1.989969 28 6 0 1.301358 9.797769 0.693384 29 6 0 0.340101 10.600279 0.101558 30 6 0 -0.784435 10.935876 0.847204 31 6 0 -0.903619 10.461956 2.142314 32 1 0 4.048715 11.796121 5.988791 33 1 0 0.820071 12.514219 3.462420 34 1 0 0.913790 7.955346 5.317892 35 1 0 -2.219243 8.959128 4.136361 36 1 0 -2.760532 7.011867 8.940794 37 1 0 -1.031390 6.790135 10.482510 38 1 0 0.637737 5.790563 11.983916 39 1 0 3.192214 4.988484 8.615937 40 1 0 1.497514 5.968620 7.106075 41 1 0 1.954270 8.703802 2.420550 42 1 0 0.469418 10.952468 -0.914553 43 1 0 -1.568202 11.560793 0.436141 44 1 0 -0.939447 11.049193 4.897946 45 1 0 -0.209051 10.061595 6.175670 46 1 0 -0.493950 6.484819 3.614246 47 1 0 -2.269965 6.503152 3.602518 48 1 0 -1.367294 7.427234 2.390500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905220 0.000000 3 F 8.725607 5.419664 0.000000 4 O 4.653600 4.243876 4.788711 0.000000 5 N 5.478066 3.869975 5.524248 2.840119 0.000000 6 N 5.993567 5.178943 6.112320 3.092655 1.352234 7 N 7.667297 5.284585 5.439690 4.453311 2.190515 8 N 2.553262 5.242720 7.423860 2.768826 4.367819 9 N 9.332411 12.627472 13.128007 8.973879 10.083165 10 C 7.270379 5.820852 6.016724 4.042236 2.083248 11 C 6.617330 3.979556 5.093040 3.769632 1.344636 12 C 4.104478 3.019866 5.804730 2.419221 1.447027 13 C 4.039105 2.884533 4.879064 1.403821 2.488241 14 C 2.848257 2.999568 5.888096 2.440864 3.845792 15 C 3.711895 3.813847 5.626320 2.951742 5.045015 16 C 1.733807 4.214957 7.177541 2.946352 4.277066 17 C 1.718206 6.318821 9.540333 4.991611 5.942661 18 C 2.539981 6.326387 8.794018 4.084405 5.339730 19 C 8.192300 11.532355 12.246554 7.959773 9.106501 20 C 3.986551 7.606640 9.488652 4.751952 6.029757 21 C 4.704372 8.685112 10.833494 6.069196 7.014409 22 C 6.078649 9.906988 11.626141 6.949724 7.910695 23 C 6.761560 10.172363 11.207514 6.745473 7.943926 24 C 6.293459 9.274287 9.913400 5.590927 7.088450 25 C 4.976609 7.960818 8.982404 4.460528 6.080799 26 C 5.266227 2.374398 3.622351 2.357835 2.980460 27 C 6.429251 3.622957 2.346723 2.644996 3.602565 28 C 7.598427 4.075525 1.344144 4.029333 4.604579 29 C 7.841389 3.614976 2.350916 4.942778 5.078018 30 C 6.922427 2.342457 3.607690 4.794748 4.655096 31 C 5.600049 1.355088 4.064858 3.684095 3.643696 32 H 8.068373 6.895736 6.648119 4.769639 3.124771 33 H 6.779790 3.355545 4.885081 4.247322 2.133570 34 H 4.136648 4.782757 5.735069 0.973753 3.224635 35 H 2.848762 2.276340 6.226179 3.356936 4.116766 36 H 2.454002 7.229624 10.619192 6.054572 6.869662 37 H 4.431955 8.693605 11.360039 6.575149 7.273135 38 H 6.777358 10.764750 12.669410 7.970305 8.757248 39 H 7.116399 9.715518 9.753397 5.773282 7.407953 40 H 4.916594 7.349058 7.981729 3.612046 5.587213 41 H 6.571729 4.511517 2.587566 2.246132 3.722113 42 H 8.875003 4.501314 2.595312 5.986059 6.040709 43 H 7.361281 2.554895 4.506133 5.764158 5.388425 44 H 4.143177 2.329454 6.144170 3.359955 2.075622 45 H 3.548558 3.864067 6.740963 2.712249 2.044652 46 H 4.203359 4.655874 5.511847 2.612467 5.166176 47 H 3.458361 4.390390 6.603218 3.936708 5.954427 48 H 4.607648 3.481182 4.907283 3.345290 5.239039 6 7 8 9 10 6 N 0.000000 7 N 2.261565 0.000000 8 N 4.460217 6.420388 0.000000 9 N 9.102391 11.195733 7.608548 0.000000 10 C 1.319962 1.359459 5.745252 9.884920 0.000000 11 C 2.203664 1.320925 5.642393 11.258163 2.087681 12 C 2.436607 3.601522 3.342519 9.946265 3.473455 13 C 3.301396 4.372982 2.956402 9.955463 4.271766 14 C 4.627783 5.866685 2.475049 10.022142 5.723739 15 C 5.746254 6.875638 3.184628 10.362055 6.757734 16 C 4.749445 6.432273 1.302614 8.868859 6.008195 17 C 6.079955 8.073102 2.304971 7.743459 7.398335 18 C 5.271153 7.377668 1.379657 6.845419 6.576998 19 C 8.193297 10.342735 6.482971 1.142774 9.060231 20 C 5.632916 7.861089 2.463508 5.370731 6.860928 21 C 6.535135 8.787842 3.728314 4.814280 7.726400 22 C 7.240714 9.496259 4.872779 3.492280 8.325313 23 C 7.148388 9.360605 5.080509 2.578016 8.135499 24 C 6.329884 8.492311 4.246557 3.493835 7.312659 25 C 5.519052 7.702242 2.866768 4.816014 6.633589 26 C 4.001310 4.279110 4.422070 11.299199 4.596675 27 C 4.346573 4.334717 5.189873 11.477750 4.676072 28 C 5.412010 4.870993 6.540755 12.793752 5.493169 29 C 6.104851 5.333592 7.209991 13.875936 6.172096 30 C 5.864862 5.284329 6.682405 13.737827 6.111700 31 C 4.881415 4.776351 5.351564 12.514518 5.373078 32 H 2.099047 2.151112 6.377095 9.600512 1.080750 33 H 3.231784 2.148220 6.119340 12.196475 3.147336 34 H 3.249821 4.993426 1.935041 8.118415 4.367656 35 H 5.105537 6.104500 3.316538 10.915330 6.142088 36 H 6.953091 8.973361 3.347722 7.701794 8.261007 37 H 6.913570 9.123115 4.068931 5.618360 8.132056 38 H 8.069084 10.309954 5.830445 3.476539 9.125226 39 H 6.576756 8.622842 4.885868 3.479404 7.434078 40 H 5.111508 7.179402 2.521174 5.630374 6.195634 41 H 4.138271 4.408046 4.940642 10.679165 4.479574 42 H 7.042403 6.042765 8.284656 14.879413 6.982231 43 H 6.662944 5.964039 7.440524 14.645779 6.885564 44 H 3.261175 3.971235 4.036569 10.859955 4.124825 45 H 2.518062 4.195223 2.732071 9.097570 3.752766 46 H 5.640407 6.901085 3.005543 9.640270 6.635192 47 H 6.652952 7.873402 3.488371 10.560981 7.728284 48 H 6.076094 6.860961 4.187089 11.319541 6.939206 11 12 13 14 15 11 C 0.000000 12 C 2.523255 0.000000 13 C 3.343053 1.553612 0.000000 14 C 4.760819 2.549626 1.563894 0.000000 15 C 5.837707 3.921533 2.560172 1.535559 0.000000 16 C 5.441725 2.968037 2.521825 1.506455 2.487157 17 C 7.226284 4.780904 4.813897 3.916989 4.680109 18 C 6.665738 4.356699 4.258937 3.669429 4.359259 19 C 10.318607 8.891372 8.892532 8.911244 9.279853 20 C 7.365799 5.318764 5.263902 4.932261 5.495913 21 C 8.350950 6.350900 6.501872 6.140645 6.785550 22 C 9.218687 7.420686 7.563291 7.337001 7.901754 23 C 9.205025 7.603336 7.591180 7.529922 7.945000 24 C 8.319953 6.767180 6.565408 6.588643 6.884189 25 C 7.355972 5.580229 5.316260 5.228652 5.573125 26 C 3.218761 2.512745 1.526206 2.537557 3.003759 27 C 3.603644 3.569032 2.532905 3.627434 3.679550 28 C 4.239828 4.704438 3.806387 4.776902 4.681876 29 C 4.546984 5.065600 4.350703 5.131866 5.124447 30 C 4.242240 4.383916 3.849001 4.426821 4.659744 31 C 3.582654 3.107694 2.563002 3.125112 3.627259 32 H 3.131143 4.459879 5.199913 6.632512 7.611608 33 H 1.080499 2.856222 3.534328 4.814544 5.837030 34 H 4.356325 2.649778 1.924314 2.493761 3.083087 35 H 4.877865 2.751354 2.166472 1.092272 2.154824 36 H 8.152687 5.740184 5.873278 4.953516 5.679123 37 H 8.603221 6.509732 6.796254 6.308195 7.063614 38 H 10.056391 8.279567 8.523511 8.267653 8.881063 39 H 8.558630 7.221602 6.904639 7.062680 7.223808 40 H 6.804860 5.100534 4.603207 4.604438 4.798053 41 H 3.905440 3.808756 2.724726 3.868892 3.829011 42 H 5.371728 6.110468 5.433553 6.183361 6.091888 43 H 4.899459 5.066551 4.698225 5.101665 5.373716 44 H 2.737611 1.090455 2.189973 2.810424 4.229043 45 H 3.310035 1.090354 2.180566 2.759808 4.196657 46 H 6.016483 4.218895 2.780435 2.169034 1.091971 47 H 6.795656 4.716194 3.511191 2.172071 1.092420 48 H 5.800837 4.243115 2.824770 2.173910 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.226670 1.366017 0.000000 19 C 7.735534 6.613941 5.702649 0.000000 20 C 3.596693 2.537698 1.474774 4.227958 0.000000 21 C 4.718527 3.033173 2.503700 3.719381 1.400216 22 C 5.974247 4.410405 3.775606 2.453374 2.420964 23 C 6.317189 5.203288 4.267414 1.435243 2.792716 24 C 5.537636 4.940669 3.764955 2.454062 2.420923 25 C 4.154675 3.758390 2.487049 3.720424 1.399734 26 C 3.866633 6.245306 5.751105 10.264765 6.753041 27 C 4.881816 7.243098 6.558476 10.507912 7.369446 28 C 6.137070 8.536084 7.912093 11.844696 8.750888 29 C 6.584373 8.991425 8.553009 12.887975 9.542809 30 C 5.873166 8.213996 7.956210 12.699380 9.081958 31 C 4.527284 6.848997 6.599190 11.455207 7.748962 32 H 6.802518 8.014477 7.104730 8.869875 7.179227 33 H 5.699421 7.618678 7.194403 11.226362 8.046647 34 H 2.460721 4.205367 3.184882 7.077080 3.780059 35 H 2.120126 4.267238 4.329276 9.791232 5.699412 36 H 3.489900 1.079739 2.208696 6.611307 2.940129 37 H 4.825626 2.750065 2.729368 4.584328 2.161090 38 H 6.861690 5.075432 4.648971 2.674497 3.403916 39 H 6.178478 5.877849 4.633658 2.675735 3.403932 40 H 3.775864 4.025965 2.686646 4.593897 2.150697 41 H 4.903738 7.146287 6.287810 9.751772 6.912117 42 H 7.649374 10.058840 9.630709 13.907225 10.614752 43 H 6.516508 8.772186 8.654798 13.589648 9.855410 44 H 3.359515 5.105114 4.955337 9.788851 6.061751 45 H 2.576872 3.936180 3.509343 8.029822 4.422779 46 H 2.771635 4.802676 4.202874 8.594609 5.104798 47 H 2.696931 4.494290 4.414577 9.469239 5.610780 48 H 3.439989 5.712905 5.412369 10.253261 6.539692 21 22 23 24 25 21 C 0.000000 22 C 1.385467 0.000000 23 C 2.407686 1.399683 0.000000 24 C 2.788603 2.426171 1.399082 0.000000 25 C 2.413944 2.788867 2.407862 1.386115 0.000000 26 C 8.016051 9.052783 9.003509 7.903046 6.699193 27 C 8.691201 9.594359 9.346250 8.132967 7.055585 28 C 10.074232 10.977892 10.707361 9.474157 8.421031 29 C 10.828351 11.831516 11.688012 10.510740 9.376408 30 C 10.301952 11.405122 11.424121 10.341369 9.117919 31 C 8.945140 10.072292 10.151127 9.118919 7.863277 32 H 7.956295 8.386947 8.090024 7.318833 6.832435 33 H 9.059639 10.014707 10.060464 9.158692 8.111747 34 H 5.105443 5.990424 5.824126 4.707048 3.523885 35 H 6.796181 8.064074 8.386903 7.533320 6.160554 36 H 2.938643 4.258916 5.272684 5.283757 4.284192 37 H 1.084426 2.133148 3.385622 3.872780 3.401602 38 H 2.147052 1.083882 2.157129 3.407805 3.872722 39 H 3.872570 3.407947 2.156571 1.083979 2.147721 40 H 3.395235 3.872372 3.390934 2.142461 1.083519 41 H 8.252733 9.041218 8.661181 7.394794 6.418947 42 H 11.906380 12.898622 12.727264 11.530388 10.417876 43 H 11.028022 12.183279 12.285863 11.249883 9.993918 44 H 7.010784 8.161113 8.470872 7.707287 6.482062 45 H 5.354691 6.440223 6.724548 6.011160 4.835855 46 H 6.460679 7.448726 7.322865 6.166473 4.935122 47 H 6.810398 7.969021 8.118046 7.151329 5.835657 48 H 7.843737 8.946671 8.941226 7.829589 6.547148 26 27 28 29 30 26 C 0.000000 27 C 1.393677 0.000000 28 C 2.405837 1.385384 0.000000 29 C 2.824864 2.428755 1.385026 0.000000 30 C 2.442890 2.786042 2.381068 1.390393 0.000000 31 C 1.394829 2.378995 2.720748 2.393879 1.384239 32 H 5.568135 5.506702 6.291479 7.059983 7.108817 33 H 3.044031 3.531208 3.908746 3.897297 3.450357 34 H 3.196900 3.608608 4.993077 5.876643 5.635121 35 H 2.756707 4.037230 4.995203 5.052054 4.096921 36 H 7.299117 8.318428 9.606247 10.031087 9.209180 37 H 8.319151 9.134610 10.503074 11.142816 10.492248 38 H 10.027883 10.614402 11.998926 12.822339 12.350027 39 H 8.125121 8.170395 9.458933 10.588742 10.561176 40 H 5.885982 6.126990 7.471510 8.476740 8.309897 41 H 2.145789 1.081629 2.146197 3.402924 3.867568 42 H 3.907836 3.404513 2.147304 1.083163 2.162454 43 H 3.409954 3.868956 3.377692 2.162441 1.083413 44 H 2.749758 3.990436 4.926014 4.984385 4.055290 45 H 3.461576 4.471425 5.692662 6.122629 5.430284 46 H 3.332109 3.675393 4.767621 5.474636 5.249078 47 H 4.010564 4.740121 5.663207 5.987956 5.426564 48 H 2.668990 3.202052 3.952385 4.268802 3.877120 31 32 33 34 35 31 C 0.000000 32 H 6.411005 0.000000 33 H 2.987569 4.162013 0.000000 34 H 4.435128 5.002940 4.922894 0.000000 35 H 2.822336 7.125119 4.725495 3.495639 0.000000 36 H 7.846691 8.830020 8.550390 5.245590 5.212235 37 H 9.113586 8.429761 9.245253 5.640453 6.810956 38 H 11.002491 9.145656 10.856182 7.014154 8.932315 39 H 9.415017 7.347068 9.424569 4.987042 8.069479 40 H 7.112975 6.458848 7.521969 2.735948 5.619308 41 H 3.366905 5.165412 4.109888 3.168182 4.519669 42 H 3.386778 7.821718 4.660463 6.929905 6.059211 43 H 2.135448 7.901711 3.971301 6.556754 4.569917 44 H 2.817736 5.160387 2.702395 3.630803 2.566372 45 H 4.112259 4.601312 3.799498 2.536304 3.068401 46 H 4.260520 7.381341 6.172793 2.654543 3.061282 47 H 4.435225 8.581115 6.760242 3.897136 2.513838 48 H 3.079956 7.833775 5.640124 3.748583 2.473974 36 37 38 39 40 36 H 0.000000 37 H 2.327227 0.000000 38 H 4.722331 2.457509 0.000000 39 H 6.295618 4.956700 4.302553 0.000000 40 H 4.752422 4.297738 4.956234 2.472319 0.000000 41 H 8.222261 8.807467 10.083560 7.329319 5.444629 42 H 11.094538 12.225812 13.894031 11.567756 9.498747 43 H 9.718204 11.134489 13.096290 11.522407 9.228164 44 H 5.996747 7.023915 8.963910 8.223520 6.052011 45 H 4.843222 5.470608 7.259096 6.577231 4.531055 46 H 5.812683 6.896021 8.474319 6.390911 4.052809 47 H 5.384852 6.996478 8.900019 7.567297 5.172478 48 H 6.709694 8.123998 9.936422 8.092756 5.707130 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950564 2.519192 0.000000 44 H 4.473471 5.981588 4.534839 0.000000 45 H 4.541419 7.178108 6.085809 1.772402 0.000000 46 H 3.513201 6.434127 6.084396 4.762339 4.408559 47 H 4.907552 6.906849 6.008173 4.910693 4.850875 48 H 3.558556 5.169541 4.576701 4.425938 4.754881 46 47 48 46 H 0.000000 47 H 1.776148 0.000000 48 H 1.774382 1.771364 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321766 0.0730167 0.0655227 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9155473171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.8730911918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000171 0.000268 -0.000406 Rot= 1.000000 -0.000002 0.000020 0.000007 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3268 3006. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2207 1153. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99389994 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016822 0.000108917 0.000002029 2 9 -0.000006568 -0.000008482 -0.000006160 3 9 0.000013288 0.000021397 0.000007257 4 8 -0.000025806 -0.000036240 -0.000025024 5 7 0.000037316 -0.000060379 -0.000061203 6 7 -0.000009362 0.000015756 0.000016245 7 7 -0.000003579 0.000014710 0.000014026 8 7 0.000005324 0.000056455 0.000016445 9 7 0.029594454 -0.017266256 0.026618757 10 6 0.000001824 -0.000000633 -0.000001021 11 6 -0.000008599 0.000016023 0.000018614 12 6 -0.000009954 0.000047677 -0.000007891 13 6 0.000019318 0.000014201 0.000040313 14 6 0.000011596 0.000076713 0.000018797 15 6 0.000004635 0.000017863 -0.000011912 16 6 -0.000072159 -0.000196586 -0.000080351 17 6 0.000014332 -0.000020872 -0.000006632 18 6 -0.000023012 -0.000002976 0.000001869 19 6 -0.029028065 0.016902013 -0.026104739 20 6 0.000064861 -0.000014881 0.000065355 21 6 -0.000088694 -0.000015940 -0.000141795 22 6 0.000407113 -0.000067473 -0.000162519 23 6 -0.000665274 0.000388573 -0.000605619 24 6 -0.000070737 0.000027592 0.000428945 25 6 -0.000089515 0.000145031 -0.000029245 26 6 -0.000004695 -0.000010387 -0.000002495 27 6 -0.000022107 -0.000033513 -0.000017318 28 6 -0.000010571 -0.000013620 -0.000004892 29 6 -0.000000118 0.000000750 -0.000000722 30 6 0.000012239 0.000022552 0.000009394 31 6 -0.000005431 -0.000010098 -0.000002953 32 1 0.000003491 -0.000005174 -0.000003558 33 1 0.000007033 -0.000012098 -0.000010597 34 1 0.000010334 0.000026296 0.000028995 35 1 -0.000004419 0.000001004 0.000018790 36 1 -0.000000488 -0.000024591 -0.000010486 37 1 -0.000020363 0.000002309 -0.000013457 38 1 -0.000000778 -0.000003868 0.000012281 39 1 -0.000016719 -0.000066531 -0.000011746 40 1 -0.000043944 -0.000055348 -0.000020442 41 1 0.000008388 0.000016568 0.000007502 42 1 0.000003744 0.000009036 0.000003601 43 1 -0.000004033 -0.000004519 -0.000001195 44 1 -0.000008823 -0.000004594 0.000018900 45 1 0.000003344 -0.000000991 0.000000754 46 1 0.000001335 0.000002663 -0.000003099 47 1 -0.000001661 0.000002134 0.000000296 48 1 0.000004681 -0.000000187 -0.000002096 ------------------------------------------------------------------- Cartesian Forces: Max 0.029594454 RMS 0.005064722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043387926 RMS 0.002691596 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312281 RMS(Int)= 0.00000004 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 3.27642 -0.00002 0.00000 -0.00002 -0.00002 3.27640 R2 3.24694 0.00004 0.00000 0.00004 0.00004 3.24698 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54007 R5 2.65284 -0.00001 0.00000 -0.00001 -0.00001 2.65283 R6 1.84013 0.00001 0.00000 0.00001 0.00001 1.84014 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46158 0.00002 0.00000 0.00002 0.00002 2.46160 R14 2.60717 0.00001 0.00000 0.00001 0.00001 2.60719 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95533 -0.00001 0.00000 -0.00001 -0.00001 2.95532 R22 2.88411 0.00000 0.00000 0.00000 0.00000 2.88412 R23 2.90179 0.00000 0.00000 0.00000 0.00000 2.90178 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58140 0.00000 0.00000 0.00000 0.00000 2.58139 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78692 0.00006 0.00000 0.00007 0.00007 2.78699 R32 2.71222 0.00085 0.00000 0.00098 0.00098 2.71319 R33 2.64603 -0.00012 0.00000 -0.00013 -0.00013 2.64589 R34 2.64511 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61815 0.00015 0.00000 0.00017 0.00017 2.61833 R36 2.04927 0.00001 0.00000 0.00002 0.00002 2.04928 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04826 R39 2.64388 -0.00030 0.00000 -0.00035 -0.00035 2.64353 R40 2.61938 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04755 0.00001 0.00000 0.00001 0.00001 2.04757 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61583 0.00000 0.00000 0.00000 0.00000 2.61583 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56305 -0.00001 0.00000 -0.00001 -0.00001 1.56304 A2 1.86167 -0.00001 0.00000 -0.00001 -0.00001 1.86166 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A5 2.25675 0.00000 0.00000 0.00000 0.00000 2.25675 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95818 0.00002 0.00000 0.00003 0.00003 1.95820 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15111 0.00000 0.00000 0.00000 0.00000 2.15111 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92902 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A17 1.85931 0.00000 0.00000 0.00000 0.00000 1.85931 A18 1.93066 0.00000 0.00000 0.00000 0.00000 1.93066 A19 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A20 1.89763 -0.00001 0.00000 -0.00001 -0.00001 1.89763 A21 1.91409 0.00001 0.00000 0.00001 0.00001 1.91410 A22 1.92947 0.00000 0.00000 0.00000 0.00000 1.92947 A23 1.86910 0.00000 0.00000 0.00000 0.00000 1.86910 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90842 -0.00002 0.00000 -0.00002 -0.00002 1.90840 A26 1.92688 0.00001 0.00000 0.00001 0.00001 1.92689 A27 1.94392 0.00000 0.00000 0.00000 0.00000 1.94392 A28 1.92730 -0.00002 0.00000 -0.00002 -0.00002 1.92728 A29 1.88467 0.00000 0.00000 -0.00001 -0.00001 1.88466 A30 1.91440 0.00002 0.00000 0.00002 0.00002 1.91443 A31 1.90246 0.00000 0.00000 0.00000 0.00000 1.90246 A32 1.88992 0.00000 0.00000 0.00000 0.00000 1.88992 A33 1.92220 0.00000 0.00000 0.00000 0.00000 1.92220 A34 1.92593 0.00000 0.00000 0.00000 0.00000 1.92593 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A37 1.89635 0.00000 0.00000 0.00000 0.00000 1.89635 A38 1.89105 0.00000 0.00000 0.00000 0.00000 1.89105 A39 1.98460 0.00000 0.00000 0.00000 0.00000 1.98460 A40 2.14493 0.00002 0.00000 0.00002 0.00002 2.14494 A41 2.15350 -0.00001 0.00000 -0.00001 -0.00001 2.15348 A42 1.92616 0.00002 0.00000 0.00002 0.00002 1.92618 A43 2.10966 0.00000 0.00000 0.00000 0.00000 2.10966 A44 2.24715 -0.00001 0.00000 -0.00001 -0.00001 2.24714 A45 1.99268 -0.00003 0.00000 -0.00003 -0.00003 1.99265 A46 2.08189 0.00001 0.00000 0.00001 0.00001 2.08190 A47 2.20856 0.00002 0.00000 0.00003 0.00003 2.20859 A48 2.11350 0.00005 0.00000 0.00005 0.00005 2.11355 A49 2.09074 0.00004 0.00000 0.00005 0.00005 2.09079 A50 2.07895 -0.00009 0.00000 -0.00010 -0.00010 2.07885 A51 2.10664 -0.00001 0.00000 -0.00002 -0.00002 2.10662 A52 2.10022 -0.00001 0.00000 -0.00002 -0.00002 2.10020 A53 2.07619 0.00003 0.00000 0.00003 0.00003 2.07622 A54 2.08819 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09523 -0.00005 0.00000 -0.00005 -0.00005 2.09518 A57 2.09185 0.00004 0.00000 0.00005 0.00005 2.09190 A58 2.09355 0.00003 0.00000 0.00003 0.00003 2.09358 A59 2.09779 -0.00007 0.00000 -0.00008 -0.00008 2.09770 A60 2.08838 0.00009 0.00000 0.00011 0.00011 2.08849 A61 2.09507 -0.00005 0.00000 -0.00006 -0.00006 2.09502 A62 2.09973 -0.00005 0.00000 -0.00005 -0.00005 2.09968 A63 2.10637 -0.00001 0.00000 -0.00001 -0.00001 2.10636 A64 2.08513 -0.00001 0.00000 -0.00001 -0.00001 2.08511 A65 2.09168 0.00002 0.00000 0.00003 0.00003 2.09171 A66 2.09900 -0.00001 0.00000 -0.00001 -0.00001 2.09899 A67 2.13985 0.00001 0.00000 0.00001 0.00001 2.13985 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09309 0.00000 0.00000 0.00000 0.00000 2.09310 A70 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A81 2.08399 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14097 0.00002 0.00000 0.00002 0.00002 3.14100 A85 3.14275 -0.00004 0.00000 -0.00005 -0.00005 3.14270 D1 0.00082 -0.00001 0.00000 -0.00002 -0.00002 0.00080 D2 3.12370 0.00006 0.00000 0.00007 0.00007 3.12377 D3 0.00749 0.00002 0.00000 0.00002 0.00002 0.00750 D4 -3.11419 0.00001 0.00000 0.00001 0.00001 -3.11418 D5 1.25193 -0.00002 0.00000 -0.00002 -0.00002 1.25191 D6 -0.86224 -0.00002 0.00000 -0.00002 -0.00002 -0.86226 D7 -2.96215 -0.00003 0.00000 -0.00004 -0.00004 -2.96219 D8 0.00568 0.00000 0.00000 0.00000 0.00000 0.00567 D9 3.08410 0.00002 0.00000 0.00002 0.00002 3.08412 D10 -0.00686 0.00000 0.00000 0.00000 0.00000 -0.00686 D11 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D12 -3.07846 -0.00002 0.00000 -0.00002 -0.00002 -3.07849 D13 0.07039 -0.00002 0.00000 -0.00003 -0.00003 0.07036 D14 -1.58717 -0.00002 0.00000 -0.00002 -0.00002 -1.58719 D15 2.55443 -0.00002 0.00000 -0.00002 -0.00002 2.55441 D16 0.51009 -0.00001 0.00000 -0.00002 -0.00002 0.51007 D17 1.47749 0.00001 0.00000 0.00001 0.00001 1.47750 D18 -0.66409 0.00000 0.00000 0.00000 0.00000 -0.66408 D19 -2.70843 0.00001 0.00000 0.00001 0.00001 -2.70842 D20 -0.00287 0.00001 0.00000 0.00001 0.00001 -0.00287 D21 3.13174 0.00000 0.00000 0.00000 0.00000 3.13175 D22 -0.00105 -0.00001 0.00000 -0.00001 -0.00001 -0.00105 D23 -3.13553 0.00000 0.00000 -0.00001 -0.00001 -3.13554 D24 0.00469 0.00000 0.00000 0.00001 0.00001 0.00469 D25 3.13869 0.00001 0.00000 0.00001 0.00001 3.13869 D26 -0.00890 0.00001 0.00000 0.00001 0.00001 -0.00889 D27 -3.13168 -0.00007 0.00000 -0.00008 -0.00008 -3.13176 D28 0.01506 0.00001 0.00000 0.00001 0.00001 0.01506 D29 -3.13709 0.00003 0.00000 0.00003 0.00003 -3.13706 D30 0.94560 0.00000 0.00000 0.00000 0.00000 0.94560 D31 3.06830 0.00000 0.00000 0.00000 0.00000 3.06830 D32 -1.09900 0.00000 0.00000 0.00000 0.00000 -1.09900 D33 3.07063 0.00000 0.00000 0.00000 0.00000 3.07064 D34 -1.08985 0.00001 0.00000 0.00001 0.00001 -1.08984 D35 1.02603 0.00001 0.00000 0.00001 0.00001 1.02604 D36 -1.11718 0.00000 0.00000 0.00000 0.00000 -1.11718 D37 1.00552 0.00000 0.00000 0.00000 0.00000 1.00552 D38 3.12141 0.00000 0.00000 0.00000 0.00000 3.12141 D39 -1.03924 -0.00002 0.00000 -0.00002 -0.00002 -1.03926 D40 1.09232 -0.00001 0.00000 -0.00001 -0.00001 1.09232 D41 -3.12753 -0.00002 0.00000 -0.00002 -0.00002 -3.12755 D42 3.13048 -0.00003 0.00000 -0.00003 -0.00003 3.13045 D43 -1.02114 -0.00001 0.00000 -0.00002 -0.00002 -1.02115 D44 1.04220 -0.00003 0.00000 -0.00003 -0.00003 1.04217 D45 1.02574 -0.00001 0.00000 -0.00001 -0.00001 1.02573 D46 -3.12588 0.00000 0.00000 0.00001 0.00001 -3.12587 D47 -1.06255 -0.00001 0.00000 -0.00001 -0.00001 -1.06256 D48 -0.02671 -0.00003 0.00000 -0.00003 -0.00003 -0.02674 D49 -3.13768 -0.00001 0.00000 -0.00001 -0.00001 -3.13769 D50 2.04607 -0.00003 0.00000 -0.00003 -0.00003 2.04604 D51 -1.06490 -0.00001 0.00000 -0.00001 -0.00001 -1.06492 D52 -2.12827 -0.00004 0.00000 -0.00004 -0.00004 -2.12831 D53 1.04394 -0.00002 0.00000 -0.00002 -0.00002 1.04392 D54 1.00572 0.00000 0.00000 0.00000 0.00000 1.00572 D55 3.10252 0.00000 0.00000 0.00000 0.00000 3.10252 D56 -1.08957 0.00000 0.00000 0.00000 0.00000 -1.08957 D57 -1.13327 0.00001 0.00000 0.00001 0.00001 -1.13327 D58 0.96352 0.00001 0.00000 0.00001 0.00001 0.96353 D59 3.05462 0.00001 0.00000 0.00001 0.00001 3.05463 D60 3.08343 -0.00001 0.00000 -0.00001 -0.00001 3.08342 D61 -1.10296 -0.00001 0.00000 -0.00001 -0.00001 -1.10297 D62 0.98813 0.00000 0.00000 0.00000 0.00000 0.98813 D63 2.37844 -0.00008 0.00000 -0.00009 -0.00009 2.37835 D64 -0.78367 0.00001 0.00000 0.00001 0.00001 -0.78366 D65 -1.75591 -0.00007 0.00000 -0.00008 -0.00008 -1.75599 D66 1.36517 0.00001 0.00000 0.00001 0.00001 1.36518 D67 0.31832 -0.00006 0.00000 -0.00007 -0.00007 0.31826 D68 -2.84378 0.00003 0.00000 0.00003 0.00003 -2.84375 D69 -0.01414 -0.00002 0.00000 -0.00002 -0.00002 -0.01416 D70 3.13890 -0.00004 0.00000 -0.00004 -0.00004 3.13886 D71 3.10553 -0.00001 0.00000 -0.00001 -0.00001 3.10552 D72 -0.02461 -0.00003 0.00000 -0.00003 -0.00003 -0.02464 D73 2.84761 -0.00008 0.00000 -0.00009 -0.00009 2.84752 D74 -0.29229 -0.00008 0.00000 -0.00009 -0.00009 -0.29238 D75 -0.30596 -0.00005 0.00000 -0.00006 -0.00006 -0.30603 D76 2.83732 -0.00006 0.00000 -0.00006 -0.00006 2.83726 D77 3.13079 0.00003 0.00000 0.00003 0.00003 3.13082 D78 -0.02878 0.00000 0.00000 0.00000 0.00000 -0.02878 D79 -0.01249 0.00003 0.00000 0.00004 0.00004 -0.01245 D80 3.11113 0.00000 0.00000 0.00000 0.00000 3.11113 D81 -3.13574 0.00001 0.00000 0.00001 0.00001 -3.13573 D82 0.00146 -0.00005 0.00000 -0.00005 -0.00005 0.00141 D83 0.00751 0.00001 0.00000 0.00001 0.00001 0.00752 D84 -3.13847 -0.00005 0.00000 -0.00006 -0.00006 -3.13852 D85 0.00873 -0.00005 0.00000 -0.00005 -0.00005 0.00867 D86 3.13977 -0.00001 0.00000 -0.00002 -0.00002 3.13975 D87 -3.11513 -0.00002 0.00000 -0.00002 -0.00002 -3.11515 D88 0.01591 0.00001 0.00000 0.00001 0.00001 0.01593 D89 3.13742 0.00004 0.00000 0.00004 0.00004 3.13746 D90 0.00009 0.00002 0.00000 0.00003 0.00003 0.00012 D91 0.00635 0.00000 0.00000 0.00000 0.00000 0.00635 D92 -3.13098 -0.00001 0.00000 -0.00001 -0.00001 -3.13099 D93 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D94 0.00102 0.00003 0.00000 0.00003 0.00003 0.00105 D95 -0.00499 0.00001 0.00000 0.00002 0.00002 -0.00497 D96 3.13835 0.00004 0.00000 0.00004 0.00004 3.13839 D97 0.00112 -0.00003 0.00000 -0.00004 -0.00004 0.00109 D98 -3.13607 0.00003 0.00000 0.00003 0.00003 -3.13604 D99 3.14097 -0.00006 0.00000 -0.00006 -0.00006 3.14091 D100 0.00378 0.00000 0.00000 0.00000 0.00000 0.00378 D101 -3.11154 0.00003 0.00000 0.00004 0.00004 -3.11150 D102 0.02537 0.00000 0.00000 0.00000 0.00000 0.02537 D103 0.00107 0.00002 0.00000 0.00002 0.00002 0.00109 D104 3.13798 -0.00001 0.00000 -0.00002 -0.00002 3.13797 D105 -0.02128 -0.00003 0.00000 -0.00003 -0.00003 -0.02131 D106 3.11023 -0.00003 0.00000 -0.00003 -0.00003 3.11020 D107 -3.13316 -0.00001 0.00000 -0.00001 -0.00001 -3.13318 D108 -0.00165 -0.00001 0.00000 -0.00002 -0.00002 -0.00167 D109 3.14051 -0.00003 0.00000 -0.00004 -0.00004 3.14048 D110 0.00021 -0.00001 0.00000 -0.00001 -0.00001 0.00020 D111 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D112 -3.13666 0.00002 0.00000 0.00002 0.00002 -3.13664 D113 -3.14128 0.00002 0.00000 0.00002 0.00002 -3.14126 D114 -0.00013 0.00001 0.00000 0.00001 0.00001 -0.00011 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.14017 -0.00001 0.00000 -0.00001 -0.00001 3.14016 D117 0.00044 0.00001 0.00000 0.00001 0.00001 0.00045 D118 3.14109 0.00001 0.00000 0.00001 0.00001 3.14109 D119 -3.14072 0.00001 0.00000 0.00001 0.00001 -3.14070 D120 -0.00006 0.00001 0.00000 0.00001 0.00001 -0.00005 D121 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D122 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D123 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D124 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 Item Value Threshold Converged? Maximum Force 0.043388 0.000002 NO RMS Force 0.002692 0.000001 NO Maximum Displacement 0.033081 0.000006 NO RMS Displacement 0.003123 0.000004 NO Predicted change in Energy=-2.133373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995012 7.920464 6.672409 2 9 0 -2.008478 10.819397 2.840434 3 9 0 2.395233 9.464282 -0.013295 4 8 0 1.073201 8.394454 4.463242 5 7 0 1.124046 11.164880 5.086522 6 7 0 2.152175 10.898147 5.923385 7 7 0 2.718885 12.532561 4.466606 8 7 0 -0.509909 7.364330 6.487758 9 7 0 3.793913 4.285033 11.991639 10 6 0 3.079528 11.743013 5.512875 11 6 0 1.482529 12.134319 4.226452 12 6 0 -0.101204 10.397145 5.143428 13 6 0 -0.064141 9.170780 4.190345 14 6 0 -1.364844 8.321598 4.371490 15 6 0 -1.374658 7.105719 3.433686 16 6 0 -1.497892 7.861911 5.799912 17 6 0 -2.211453 7.229939 8.036784 18 6 0 -0.891188 7.008458 7.765042 19 6 0 2.996845 4.750806 11.274113 20 6 0 0.109577 6.432426 8.682498 21 6 0 -0.119798 6.380765 10.062761 22 6 0 0.820659 5.826239 10.915880 23 6 0 2.017031 5.321770 10.393562 24 6 0 2.262456 5.377061 9.017471 25 6 0 1.311907 5.928826 8.172743 26 6 0 0.058685 9.654876 2.748166 27 6 0 1.180450 9.325128 1.989717 28 6 0 1.301494 9.797999 0.693171 29 6 0 0.340363 10.600592 0.101253 30 6 0 -0.784259 10.936210 0.846760 31 6 0 -0.903645 10.462238 2.141834 32 1 0 4.048364 11.796023 5.988868 33 1 0 0.820063 12.514334 3.462119 34 1 0 0.913244 7.955454 5.317585 35 1 0 -2.219587 8.959487 4.135758 36 1 0 -2.761269 7.012418 8.940232 37 1 0 -1.031996 6.790734 10.482067 38 1 0 0.637163 5.791130 11.983548 39 1 0 3.191240 4.988280 8.615928 40 1 0 1.496685 5.968477 7.105826 41 1 0 1.954116 8.703928 2.420382 42 1 0 0.469843 10.952830 -0.914820 43 1 0 -1.567937 11.561186 0.435619 44 1 0 -0.939726 11.049428 4.897462 45 1 0 -0.209531 10.061775 6.175254 46 1 0 -0.494452 6.485053 3.613720 47 1 0 -2.270466 6.503528 3.601842 48 1 0 -1.367615 7.427571 2.389926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905211 0.000000 3 F 8.725637 5.419665 0.000000 4 O 4.653541 4.243890 4.788704 0.000000 5 N 5.477947 3.870010 5.524136 2.840127 0.000000 6 N 5.993427 5.178979 6.112218 3.092682 1.352233 7 N 7.667178 5.284631 5.439540 4.453338 2.190516 8 N 2.553257 5.242725 7.423835 2.768764 4.367773 9 N 9.359491 12.653466 13.149120 8.998131 10.106489 10 C 7.270243 5.820894 6.016596 4.042268 2.083249 11 C 6.617224 3.979597 5.092895 3.769643 1.344635 12 C 4.104370 3.019896 5.804672 2.419225 1.447029 13 C 4.039051 2.884552 4.879062 1.403818 2.488244 14 C 2.848259 2.999567 5.888145 2.440859 3.845789 15 C 3.711964 3.813801 5.626418 2.951752 5.045015 16 C 1.733796 4.214965 7.177561 2.946321 4.277041 17 C 1.718228 6.318818 9.540315 4.991518 5.942504 18 C 2.540015 6.326402 8.793984 4.084323 5.339614 19 C 8.192970 11.532909 12.246811 7.960184 9.106810 20 C 3.986626 7.606667 9.488582 4.751867 6.029619 21 C 4.704468 8.685078 10.833299 6.069003 7.014118 22 C 6.078830 9.906992 11.625898 6.949535 7.910408 23 C 6.761714 10.172432 11.207413 6.745435 7.943804 24 C 6.293583 9.274464 9.913513 5.591063 7.088525 25 C 4.976663 7.960914 8.982441 4.460571 6.080814 26 C 5.266206 2.374402 3.622354 2.357837 2.980438 27 C 6.429243 3.622958 2.346724 2.644993 3.602509 28 C 7.598446 4.075525 1.344145 4.029329 4.604496 29 C 7.841422 3.614974 2.350917 4.942777 5.077941 30 C 6.922452 2.342454 3.607691 4.794750 4.655051 31 C 5.600048 1.355087 4.064860 3.684100 3.643683 32 H 8.068229 6.895778 6.647993 4.769675 3.124772 33 H 6.779704 3.355584 4.884924 4.247321 2.133569 34 H 4.136573 4.782772 5.735079 0.973760 3.224631 35 H 2.848763 2.276335 6.226236 3.356928 4.116745 36 H 2.454019 7.229615 10.619171 6.054472 6.869475 37 H 4.432067 8.693573 11.359858 6.574955 7.272797 38 H 6.777533 10.764731 12.669140 7.970096 8.756895 39 H 7.116508 9.715725 9.753548 5.773465 7.408129 40 H 4.916650 7.349229 7.981850 3.612195 5.587401 41 H 6.571713 4.511519 2.587567 2.246122 3.722043 42 H 8.875049 4.501312 2.595313 5.986057 6.040617 43 H 7.361314 2.554890 4.506134 5.764161 5.388388 44 H 4.143073 2.329487 6.144117 3.359957 2.075627 45 H 3.548420 3.864095 6.740914 2.712258 2.044652 46 H 4.203425 4.655834 5.511926 2.612477 5.166185 47 H 3.458476 4.390343 6.603334 3.936714 5.954425 48 H 4.607713 3.481114 4.907411 3.345308 5.239035 6 7 8 9 10 6 N 0.000000 7 N 2.261565 0.000000 8 N 4.460165 6.420341 0.000000 9 N 9.124269 11.216217 7.635290 0.000000 10 C 1.319962 1.359459 5.745200 9.904858 0.000000 11 C 2.203662 1.320926 5.642349 11.280599 2.087680 12 C 2.436607 3.601527 3.342488 9.971351 3.473458 13 C 3.301406 4.373000 2.956362 9.980747 4.271783 14 C 4.627787 5.866694 2.475048 10.048547 5.723748 15 C 5.746274 6.875655 3.184655 10.387923 6.757759 16 C 4.749417 6.432253 1.302624 8.895771 6.008171 17 C 6.079758 8.072931 2.304951 7.770314 7.398138 18 C 5.271000 7.377535 1.379665 6.872506 6.576843 19 C 8.193507 10.342878 6.483597 1.169233 9.060335 20 C 5.632723 7.860908 2.463552 5.397782 6.860718 21 C 6.534756 8.787472 3.728302 4.840433 7.725986 22 C 7.240318 9.495850 4.872823 3.517500 8.324853 23 C 7.148198 9.360391 5.080628 2.604992 8.135255 24 C 6.329923 8.492343 4.246727 3.519028 7.312671 25 C 5.519041 7.702230 2.866855 4.842146 6.633563 26 C 4.001304 4.279109 4.422040 11.323821 4.596675 27 C 4.346537 4.334673 5.189838 11.500921 4.676036 28 C 5.411942 4.870897 6.540730 12.816408 5.493089 29 C 6.104787 5.333496 7.209979 13.899445 6.172018 30 C 5.864828 5.284282 6.682398 13.762490 6.111662 31 C 4.881412 4.776350 5.351553 12.539680 5.373078 32 H 2.099047 2.151112 6.377040 9.618367 1.080750 33 H 3.231782 2.148221 6.119301 12.219570 3.147335 34 H 3.249829 4.993437 1.934966 8.143294 4.367669 35 H 5.105518 6.104492 3.316538 10.942009 6.142075 36 H 6.952855 8.973149 3.347700 7.727880 8.260764 37 H 6.913131 9.122690 4.068918 5.643292 8.131579 38 H 8.068610 10.309456 5.830475 3.497637 9.124674 39 H 6.576927 8.623002 4.886023 3.500457 7.434234 40 H 5.111700 7.179586 2.521276 5.655299 6.195818 41 H 4.138219 4.407985 4.940596 10.701423 4.479521 42 H 7.042320 6.042639 8.284648 14.902538 6.982128 43 H 6.662914 5.963997 7.440524 14.670836 6.885529 44 H 3.261174 3.971241 4.036549 10.885391 4.124827 45 H 2.518057 4.195221 2.732049 9.122974 3.752761 46 H 5.640442 6.901109 3.005571 9.665385 6.635230 47 H 6.652968 7.873416 3.488416 10.587119 7.728304 48 H 6.076113 6.860977 4.187109 11.345034 6.939232 11 12 13 14 15 11 C 0.000000 12 C 2.523258 0.000000 13 C 3.343061 1.553612 0.000000 14 C 4.760821 2.549621 1.563890 0.000000 15 C 5.837706 3.921528 2.560169 1.535556 0.000000 16 C 5.441705 2.968015 2.521802 1.506454 2.487175 17 C 7.226138 4.780779 4.813825 3.916994 4.680189 18 C 6.665628 4.356619 4.258885 3.669452 4.359340 19 C 10.318863 8.891813 8.893007 8.911851 9.280514 20 C 7.365658 5.318687 5.263858 4.932309 5.496026 21 C 8.350649 6.350708 6.501735 6.140646 6.785637 22 C 9.218373 7.420527 7.563178 7.337049 7.901881 23 C 9.204877 7.603306 7.591183 7.530033 7.945181 24 C 8.320017 6.767299 6.565555 6.588835 6.884440 25 C 7.355981 5.580278 5.316321 5.228754 5.573272 26 C 3.218742 2.512728 1.526209 2.537567 3.003766 27 C 3.603580 3.568999 2.532902 3.627457 3.679593 28 C 4.239721 4.704394 3.806387 4.776939 4.681942 29 C 4.546881 5.065560 4.350707 5.131907 5.124504 30 C 4.242182 4.383892 3.849009 4.426850 4.659766 31 C 3.582641 3.107687 2.563011 3.125126 3.627252 32 H 3.131143 4.459881 5.199931 6.632523 7.611640 33 H 1.080499 2.856225 3.534329 4.814541 5.837013 34 H 4.356325 2.649771 1.924310 2.493760 3.083118 35 H 4.877853 2.751327 2.166465 1.092271 2.154823 36 H 8.152510 5.740039 5.873198 4.953520 5.679212 37 H 8.602875 6.509504 6.796112 6.308208 7.063732 38 H 10.056005 8.279360 8.523373 8.267692 8.881200 39 H 8.558800 7.221790 6.904824 7.062872 7.224030 40 H 6.805042 5.100721 4.603364 4.604576 4.798181 41 H 3.905364 3.808714 2.724717 3.868914 3.829073 42 H 5.371604 6.110421 5.433557 6.183408 6.091958 43 H 4.899412 5.066533 4.698234 5.101692 5.373728 44 H 2.737620 1.090455 2.189973 2.810415 4.229024 45 H 3.310035 1.090354 2.180568 2.759806 4.196663 46 H 6.016486 4.218899 2.780431 2.169031 1.091972 47 H 6.795654 4.716188 3.511187 2.172069 1.092420 48 H 5.800830 4.243105 2.824771 2.173911 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431492 0.000000 18 C 2.226703 1.366015 0.000000 19 C 7.736182 6.614588 5.703277 0.000000 20 C 3.596760 2.537746 1.474811 4.228550 0.000000 21 C 4.718561 3.033266 2.503708 3.719892 1.400146 22 C 5.974343 4.410587 3.775692 2.453705 2.420971 23 C 6.317327 5.203422 4.267526 1.435759 2.792791 24 C 5.537814 4.940725 3.765037 2.454374 2.420928 25 C 4.154769 3.758383 2.487057 3.720920 1.399665 26 C 3.866627 6.245264 5.751072 10.265206 6.753004 27 C 4.881814 7.243055 6.558432 10.508269 7.369383 28 C 6.137084 8.536063 7.912064 11.845028 8.750833 29 C 6.584395 8.991424 8.553000 12.888355 9.542779 30 C 5.873185 8.213999 7.956211 12.699829 9.081949 31 C 4.527291 6.848982 6.599183 11.455688 7.748954 32 H 6.802491 8.014262 7.104558 8.869870 7.178987 33 H 5.699405 7.618561 7.194317 11.226664 8.046536 34 H 2.460683 4.205252 3.184780 7.077527 3.779964 35 H 2.120124 4.267248 4.329302 9.791847 5.699463 36 H 3.489896 1.079737 2.208685 6.611941 2.940166 37 H 4.825666 2.750169 2.729369 4.584779 2.161024 38 H 6.861774 5.075602 4.649036 2.674635 3.403901 39 H 6.178645 5.877885 4.633718 2.675842 3.403915 40 H 3.775976 4.025948 2.686646 4.594324 2.150630 41 H 4.903731 7.146229 6.287748 9.752077 6.912029 42 H 7.649404 10.058851 9.630705 13.907585 10.614723 43 H 6.516531 8.772201 8.654811 13.590123 9.855416 44 H 3.359498 5.105010 4.955281 9.789326 6.061702 45 H 2.576850 3.936024 3.509249 8.030293 4.422700 46 H 2.771654 4.802753 4.202954 8.595253 5.104912 47 H 2.696959 4.494426 4.414702 9.469970 5.610946 48 H 3.440004 5.712979 5.412440 10.253894 6.539791 21 22 23 24 25 21 C 0.000000 22 C 1.385558 0.000000 23 C 2.407683 1.399504 0.000000 24 C 2.788402 2.425798 1.398898 0.000000 25 C 2.413751 2.788665 2.407853 1.386202 0.000000 26 C 8.015919 9.052658 9.003499 7.903195 6.699256 27 C 8.691028 9.594169 9.346195 8.133099 7.055633 28 C 10.074064 10.977698 10.707297 9.474287 8.421080 29 C 10.828219 11.831369 11.687977 10.510883 9.376472 30 C 10.301857 11.405032 11.424123 10.341525 9.117995 31 C 8.945051 10.072220 10.151147 9.119079 7.863355 32 H 7.955828 8.386409 8.089722 7.318810 6.832387 33 H 9.059386 10.014448 10.060348 9.158772 8.111769 34 H 5.105244 5.990245 5.824104 4.707190 3.523929 35 H 6.796196 8.064143 8.387015 7.533499 6.160649 36 H 2.938780 4.259157 5.272818 5.283765 4.284154 37 H 1.084435 2.133255 3.385596 3.872586 3.401433 38 H 2.147110 1.083890 2.156940 3.407439 3.872529 39 H 3.872378 3.407581 2.156378 1.083987 2.147774 40 H 3.395064 3.872177 3.390899 2.142560 1.083525 41 H 8.252525 9.040980 8.661094 7.394911 6.418978 42 H 11.906248 12.898468 12.727220 11.530528 10.417940 43 H 11.027952 12.183221 12.285884 11.250044 9.994001 44 H 7.010636 8.161006 8.470868 7.707412 6.482120 45 H 5.354493 6.440077 6.724533 6.011278 4.835907 46 H 6.460756 7.448832 7.323048 6.166742 4.935281 47 H 6.810574 7.969249 8.118291 7.151597 5.835821 48 H 7.843803 8.946770 8.941388 7.829838 6.547292 26 27 28 29 30 26 C 0.000000 27 C 1.393678 0.000000 28 C 2.405840 1.385384 0.000000 29 C 2.824867 2.428755 1.385025 0.000000 30 C 2.442891 2.786040 2.381067 1.390394 0.000000 31 C 1.394830 2.378994 2.720749 2.393881 1.384239 32 H 5.568141 5.506674 6.291406 7.059910 7.108782 33 H 3.043998 3.531130 3.908622 3.897171 3.450279 34 H 3.196907 3.608617 4.993087 5.876654 5.635131 35 H 2.756719 4.037256 4.995249 5.052108 4.096964 36 H 7.299069 8.318380 9.606223 10.031085 9.209181 37 H 8.319021 9.134445 10.502919 11.142697 10.492163 38 H 10.027734 10.614187 11.998706 12.822166 12.349913 39 H 8.125308 8.170569 9.459102 10.588920 10.561365 40 H 5.886134 6.127127 7.471645 8.476887 8.310053 41 H 2.145788 1.081629 2.146197 3.402924 3.867566 42 H 3.907839 3.404513 2.147304 1.083163 2.162455 43 H 3.409955 3.868954 3.377691 2.162441 1.083413 44 H 2.749740 3.990406 4.925972 4.984346 4.055265 45 H 3.461565 4.471400 5.692627 6.122597 5.430267 46 H 3.332105 3.675420 4.767667 5.474669 5.249082 47 H 4.010573 4.740168 5.663285 5.988028 5.426597 48 H 2.668999 3.202113 3.952474 4.268873 3.877140 31 32 33 34 35 31 C 0.000000 32 H 6.411009 0.000000 33 H 2.987544 4.162013 0.000000 34 H 4.435138 5.002956 4.922888 0.000000 35 H 2.822357 7.125107 4.725483 3.495629 0.000000 36 H 7.846671 8.829752 8.550248 5.245468 5.212242 37 H 9.113502 8.429224 9.244966 5.640249 6.810984 38 H 11.002394 9.145011 10.855859 7.013956 8.932374 39 H 9.415210 7.347208 9.424739 4.987229 8.069662 40 H 7.113135 6.459021 7.522145 2.736108 5.619441 41 H 3.366904 5.165367 4.109804 3.168188 4.519693 42 H 3.386780 7.821616 4.660316 6.929916 6.059273 43 H 2.135448 7.901680 3.971238 6.556764 4.569958 44 H 2.817726 5.160388 2.702409 3.630796 2.566338 45 H 4.112255 4.601306 3.799501 2.536298 3.068372 46 H 4.260504 7.381389 6.172776 2.654589 3.061280 47 H 4.435224 8.581142 6.760227 3.897161 2.513839 48 H 3.079939 7.833810 5.640097 3.748621 2.473975 36 37 38 39 40 36 H 0.000000 37 H 2.327398 0.000000 38 H 4.722569 2.457589 0.000000 39 H 6.295607 4.956515 4.302179 0.000000 40 H 4.752371 4.297597 4.956047 2.472389 0.000000 41 H 8.222197 8.807267 10.083299 7.329482 5.444752 42 H 11.094548 12.225694 13.893849 11.567930 9.498892 43 H 9.718219 11.134432 13.096209 11.522600 9.228324 44 H 5.996621 7.023732 8.963755 8.223708 6.052193 45 H 4.843042 5.470357 7.258897 6.577422 4.531250 46 H 5.812771 6.896128 8.474438 6.391145 4.052935 47 H 5.385004 6.996698 8.900270 7.567513 5.172582 48 H 6.709779 8.124097 9.936531 8.092984 5.707265 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950562 2.519192 0.000000 44 H 4.473435 5.981541 4.534819 0.000000 45 H 4.541385 7.178069 6.085796 1.772398 0.000000 46 H 3.513254 6.434173 6.084392 4.762330 4.408580 47 H 4.907617 6.906940 6.008196 4.910673 4.850878 48 H 3.558639 5.169628 4.576704 4.425910 4.754881 46 47 48 46 H 0.000000 47 H 1.776149 0.000000 48 H 1.774380 1.771365 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320304 0.0729659 0.0654720 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.0423599283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.9999137102 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000744 -0.000231 0.000346 Rot= 1.000000 0.000000 -0.000013 -0.000020 Ang= 0.00 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 5.66D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1327 707. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3135 1515. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99437972 A.U. after 11 cycles NFock= 11 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 0.000025356 0.000082184 0.000047055 2 9 -0.000006797 -0.000009585 -0.000003714 3 9 0.000009733 0.000021200 0.000009214 4 8 -0.000030082 -0.000042925 -0.000014209 5 7 0.000034841 -0.000062045 -0.000060031 6 7 -0.000008190 0.000013875 0.000017519 7 7 -0.000006611 0.000012251 0.000013108 8 7 0.000018031 0.000040368 0.000018070 9 7 -0.015223429 0.008904497 -0.013705923 10 6 0.000001434 -0.000001084 0.000000301 11 6 -0.000007600 0.000019468 0.000016651 12 6 -0.000007109 0.000049283 -0.000007240 13 6 0.000023026 0.000023099 0.000037039 14 6 0.000010914 0.000080965 0.000014951 15 6 0.000003761 0.000011727 -0.000008774 16 6 -0.000034070 -0.000206726 -0.000066569 17 6 -0.000014234 -0.000008832 -0.000001645 18 6 0.000014658 -0.000002139 -0.000011108 19 6 0.014916252 -0.008756378 0.013433472 20 6 -0.000032260 0.000031476 -0.000016681 21 6 0.000001090 -0.000083386 0.000062049 22 6 -0.000145499 0.000160520 0.000098156 23 6 0.000340839 -0.000202718 0.000309310 24 6 0.000064979 0.000043521 -0.000214773 25 6 0.000105005 0.000047136 0.000027537 26 6 -0.000007126 -0.000013234 -0.000005440 27 6 -0.000020402 -0.000032911 -0.000015410 28 6 -0.000006664 -0.000013464 -0.000005987 29 6 -0.000001335 0.000000884 -0.000000117 30 6 0.000012964 0.000021969 0.000009101 31 6 -0.000005349 -0.000010075 -0.000003577 32 1 0.000003240 -0.000005154 -0.000003453 33 1 0.000007176 -0.000011722 -0.000010468 34 1 0.000019771 0.000033710 0.000014743 35 1 -0.000005400 0.000000387 0.000019661 36 1 -0.000006269 -0.000023040 -0.000006631 37 1 0.000004987 -0.000012362 0.000004529 38 1 0.000000186 -0.000001438 -0.000007496 39 1 -0.000034727 -0.000058074 -0.000007302 40 1 -0.000022806 -0.000064300 -0.000002451 41 1 0.000008688 0.000016174 0.000006464 42 1 0.000003607 0.000008852 0.000003740 43 1 -0.000003922 -0.000004491 -0.000001057 44 1 -0.000008602 -0.000004556 0.000018300 45 1 0.000004377 0.000001181 0.000001870 46 1 0.000001003 0.000002834 -0.000003340 47 1 -0.000001486 0.000001425 -0.000000908 48 1 0.000004050 0.000001651 0.000001467 ------------------------------------------------------------------- Cartesian Forces: Max 0.015223429 RMS 0.002607434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022335919 RMS 0.001385698 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312971 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27640 0.00001 0.00000 0.00002 0.00002 3.27642 R2 3.24698 -0.00002 0.00000 -0.00004 -0.00004 3.24694 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54007 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65283 0.00000 0.00000 -0.00001 -0.00001 2.65283 R6 1.84014 -0.00001 0.00000 -0.00001 -0.00001 1.84013 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46160 -0.00001 0.00000 -0.00002 -0.00002 2.46159 R14 2.60719 -0.00001 0.00000 -0.00002 -0.00002 2.60717 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00001 0.00001 2.93591 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95532 0.00000 0.00000 0.00001 0.00001 2.95533 R22 2.88412 0.00000 0.00000 0.00000 0.00000 2.88412 R23 2.90178 0.00000 0.00000 -0.00001 -0.00001 2.90178 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58139 0.00000 0.00000 0.00000 0.00000 2.58140 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78699 -0.00003 0.00000 -0.00007 -0.00007 2.78692 R32 2.71319 -0.00044 0.00000 -0.00097 -0.00097 2.71222 R33 2.64589 0.00006 0.00000 0.00013 0.00013 2.64602 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64511 R35 2.61833 -0.00008 0.00000 -0.00017 -0.00017 2.61816 R36 2.04928 -0.00001 0.00000 -0.00001 -0.00001 2.04927 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04826 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64353 0.00016 0.00000 0.00035 0.00035 2.64388 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61938 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04757 0.00000 0.00000 -0.00001 -0.00001 2.04756 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61583 0.00000 0.00000 0.00000 0.00000 2.61583 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56304 0.00000 0.00000 0.00001 0.00001 1.56305 A2 1.86166 0.00000 0.00000 0.00001 0.00001 1.86167 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11157 0.00000 0.00000 -0.00001 -0.00001 2.11156 A5 2.25675 0.00000 0.00000 0.00001 0.00001 2.25676 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95820 -0.00001 0.00000 -0.00003 -0.00003 1.95817 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15111 0.00000 0.00000 0.00000 0.00000 2.15111 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90167 0.00000 0.00000 0.00001 0.00001 1.90168 A17 1.85931 0.00000 0.00000 -0.00001 -0.00001 1.85930 A18 1.93066 0.00000 0.00000 0.00000 0.00000 1.93066 A19 1.91783 0.00000 0.00000 0.00001 0.00001 1.91784 A20 1.89763 -0.00001 0.00000 -0.00001 -0.00001 1.89762 A21 1.91410 0.00001 0.00000 0.00001 0.00001 1.91411 A22 1.92947 0.00001 0.00000 0.00002 0.00002 1.92949 A23 1.86910 0.00000 0.00000 0.00000 0.00000 1.86910 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90840 -0.00001 0.00000 -0.00003 -0.00003 1.90837 A26 1.92689 0.00000 0.00000 0.00000 0.00000 1.92690 A27 1.94392 0.00000 0.00000 0.00000 0.00000 1.94392 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88466 -0.00001 0.00000 -0.00002 -0.00002 1.88464 A30 1.91443 0.00001 0.00000 0.00002 0.00002 1.91445 A31 1.90246 0.00001 0.00000 0.00001 0.00001 1.90247 A32 1.88992 -0.00001 0.00000 -0.00001 -0.00001 1.88991 A33 1.92220 0.00000 0.00000 0.00000 0.00000 1.92220 A34 1.92593 0.00000 0.00000 0.00001 0.00001 1.92594 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A37 1.89635 0.00000 0.00000 -0.00001 -0.00001 1.89634 A38 1.89105 0.00000 0.00000 0.00000 0.00000 1.89106 A39 1.98460 0.00000 0.00000 0.00000 0.00000 1.98460 A40 2.14494 -0.00001 0.00000 -0.00001 -0.00001 2.14493 A41 2.15348 0.00001 0.00000 0.00001 0.00001 2.15350 A42 1.92618 -0.00001 0.00000 -0.00002 -0.00002 1.92616 A43 2.10966 0.00001 0.00000 0.00001 0.00001 2.10967 A44 2.24714 0.00000 0.00000 0.00001 0.00001 2.24715 A45 1.99265 0.00002 0.00000 0.00004 0.00004 1.99268 A46 2.08190 -0.00001 0.00000 -0.00002 -0.00002 2.08188 A47 2.20859 -0.00001 0.00000 -0.00002 -0.00002 2.20857 A48 2.11355 -0.00002 0.00000 -0.00005 -0.00005 2.11350 A49 2.09079 -0.00003 0.00000 -0.00006 -0.00006 2.09073 A50 2.07885 0.00005 0.00000 0.00011 0.00011 2.07895 A51 2.10662 0.00001 0.00000 0.00001 0.00001 2.10663 A52 2.10020 0.00001 0.00000 0.00001 0.00001 2.10022 A53 2.07622 -0.00001 0.00000 -0.00003 -0.00003 2.07620 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08819 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09518 0.00003 0.00000 0.00006 0.00006 2.09523 A57 2.09190 -0.00002 0.00000 -0.00005 -0.00005 2.09185 A58 2.09358 -0.00002 0.00000 -0.00004 -0.00004 2.09354 A59 2.09770 0.00004 0.00000 0.00009 0.00009 2.09779 A60 2.08849 -0.00005 0.00000 -0.00011 -0.00011 2.08838 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09507 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09973 A63 2.10636 0.00000 0.00000 0.00001 0.00001 2.10637 A64 2.08511 0.00001 0.00000 0.00001 0.00001 2.08513 A65 2.09171 -0.00001 0.00000 -0.00002 -0.00002 2.09168 A66 2.09899 0.00000 0.00000 0.00000 0.00000 2.09898 A67 2.13985 0.00000 0.00000 0.00000 0.00000 2.13986 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A70 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08309 0.00000 0.00000 0.00000 0.00000 2.08309 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08400 A82 2.05150 0.00000 0.00000 0.00000 0.00000 2.05150 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14100 0.00000 0.00000 -0.00001 -0.00001 3.14099 A85 3.14270 -0.00002 0.00000 -0.00004 -0.00004 3.14266 D1 0.00080 -0.00001 0.00000 -0.00002 -0.00002 0.00078 D2 3.12377 0.00006 0.00000 0.00014 0.00014 3.12391 D3 0.00750 0.00001 0.00000 0.00003 0.00003 0.00753 D4 -3.11418 0.00001 0.00000 0.00002 0.00002 -3.11416 D5 1.25191 -0.00002 0.00000 -0.00004 -0.00004 1.25187 D6 -0.86226 -0.00002 0.00000 -0.00005 -0.00005 -0.86232 D7 -2.96219 -0.00003 0.00000 -0.00007 -0.00007 -2.96226 D8 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D9 3.08412 0.00002 0.00000 0.00004 0.00004 3.08416 D10 -0.00686 0.00000 0.00000 0.00000 0.00000 -0.00687 D11 -3.14120 0.00000 0.00000 -0.00001 -0.00001 -3.14120 D12 -3.07849 -0.00002 0.00000 -0.00005 -0.00005 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3.13975 -0.00001 0.00000 -0.00003 -0.00003 3.13973 D87 -3.11515 -0.00002 0.00000 -0.00005 -0.00005 -3.11521 D88 0.01593 0.00001 0.00000 0.00003 0.00003 0.01595 D89 3.13746 0.00004 0.00000 0.00009 0.00009 3.13756 D90 0.00012 0.00003 0.00000 0.00006 0.00006 0.00017 D91 0.00635 0.00001 0.00000 0.00002 0.00002 0.00637 D92 -3.13099 -0.00001 0.00000 -0.00002 -0.00002 -3.13101 D93 3.14087 0.00000 0.00000 -0.00001 -0.00001 3.14086 D94 0.00105 0.00002 0.00000 0.00005 0.00005 0.00110 D95 -0.00497 0.00001 0.00000 0.00003 0.00003 -0.00494 D96 3.13839 0.00004 0.00000 0.00009 0.00009 3.13848 D97 0.00109 -0.00003 0.00000 -0.00007 -0.00007 0.00102 D98 -3.13604 0.00003 0.00000 0.00006 0.00006 -3.13598 D99 3.14091 -0.00006 0.00000 -0.00013 -0.00013 3.14078 D100 0.00378 0.00000 0.00000 0.00000 0.00000 0.00379 D101 -3.11150 0.00003 0.00000 0.00008 0.00008 -3.11143 D102 0.02537 0.00000 0.00000 0.00000 0.00000 0.02538 D103 0.00109 0.00002 0.00000 0.00004 0.00004 0.00114 D104 3.13797 -0.00001 0.00000 -0.00003 -0.00003 3.13794 D105 -0.02131 -0.00003 0.00000 -0.00006 -0.00006 -0.02137 D106 3.11020 -0.00003 0.00000 -0.00006 -0.00006 3.11013 D107 -3.13318 -0.00001 0.00000 -0.00002 -0.00002 -3.13320 D108 -0.00167 -0.00001 0.00000 -0.00003 -0.00003 -0.00170 D109 3.14048 -0.00003 0.00000 -0.00007 -0.00007 3.14041 D110 0.00020 -0.00001 0.00000 -0.00003 -0.00003 0.00017 D111 0.00364 0.00000 0.00000 0.00001 0.00001 0.00364 D112 -3.13664 0.00002 0.00000 0.00005 0.00005 -3.13659 D113 -3.14126 0.00002 0.00000 0.00004 0.00004 -3.14122 D114 -0.00011 0.00001 0.00000 0.00003 0.00003 -0.00008 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.14016 -0.00001 0.00000 -0.00001 -0.00001 3.14014 D117 0.00045 0.00001 0.00000 0.00002 0.00002 0.00046 D118 3.14109 0.00001 0.00000 0.00001 0.00001 3.14111 D119 -3.14070 0.00001 0.00000 0.00003 0.00003 -3.14067 D120 -0.00005 0.00001 0.00000 0.00002 0.00002 -0.00003 D121 3.13259 0.00000 0.00000 -0.00001 -0.00001 3.13258 D122 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D123 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D124 -3.13977 0.00000 0.00000 0.00001 0.00001 -3.13976 Item Value Threshold Converged? Maximum Force 0.022336 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032736 0.000006 NO RMS Displacement 0.003130 0.000004 NO Predicted change in Energy=-6.541499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994425 7.920050 6.673042 2 9 0 -2.008496 10.818843 2.840989 3 9 0 2.395312 9.464567 -0.012986 4 8 0 1.073560 8.394169 4.463491 5 7 0 1.124238 11.164591 5.086842 6 7 0 2.152432 10.897943 5.923652 7 7 0 2.718909 12.532446 4.466883 8 7 0 -0.509353 7.363843 6.488105 9 7 0 3.776589 4.295894 11.975187 10 6 0 3.079683 11.742906 5.513113 11 6 0 1.482584 12.134084 4.226774 12 6 0 -0.100947 10.396762 5.143828 13 6 0 -0.063865 9.170414 4.190718 14 6 0 -1.364505 8.321144 4.371939 15 6 0 -1.374341 7.105328 3.434058 16 6 0 -1.497407 7.861386 5.800352 17 6 0 -2.210739 7.229592 8.037351 18 6 0 -0.890510 7.008085 7.765448 19 6 0 2.997488 4.751047 11.273925 20 6 0 0.110339 6.432174 8.682827 21 6 0 -0.118884 6.380829 10.063198 22 6 0 0.821590 5.826510 10.916288 23 6 0 2.017948 5.321750 10.393741 24 6 0 2.263209 5.376686 9.017419 25 6 0 1.312581 5.928372 8.172871 26 6 0 0.058811 9.654591 2.748553 27 6 0 1.180580 9.325027 1.990027 28 6 0 1.301531 9.798043 0.693526 29 6 0 0.340288 10.600581 0.101716 30 6 0 -0.784354 10.935986 0.847288 31 6 0 -0.903641 10.461882 2.142322 32 1 0 4.048538 11.795996 5.989057 33 1 0 0.820046 12.514046 3.462476 34 1 0 0.913740 7.955166 5.317850 35 1 0 -2.219290 8.959020 4.136329 36 1 0 -2.760449 7.012131 8.940881 37 1 0 -1.030989 6.790953 10.482535 38 1 0 0.638267 5.791650 11.983986 39 1 0 3.191833 4.987652 8.615771 40 1 0 1.497098 5.967732 7.105904 41 1 0 1.954352 8.703911 2.420623 42 1 0 0.469703 10.952949 -0.914320 43 1 0 -1.568124 11.560902 0.436230 44 1 0 -0.939546 11.048978 4.897947 45 1 0 -0.209164 10.061374 6.175660 46 1 0 -0.494085 6.484697 3.613972 47 1 0 -2.270101 6.503077 3.602248 48 1 0 -1.367399 7.427252 2.390321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905068 0.000000 3 F 8.725695 5.419664 0.000000 4 O 4.653537 4.243893 4.788697 0.000000 5 N 5.477815 3.870067 5.523943 2.840136 0.000000 6 N 5.993293 5.179034 6.112056 3.092720 1.352234 7 N 7.667041 5.284726 5.439284 4.453371 2.190514 8 N 2.553262 5.242701 7.423901 2.768799 4.367820 9 N 9.332410 12.627337 13.127810 8.973729 10.082821 10 C 7.270106 5.820971 6.016391 4.042310 2.083248 11 C 6.617093 3.979686 5.092637 3.769655 1.344635 12 C 4.104243 3.019928 5.804569 2.419235 1.447027 13 C 4.039000 2.884559 4.879058 1.403815 2.488246 14 C 2.848261 2.999506 5.888226 2.440876 3.845793 15 C 3.712069 3.813670 5.626580 2.951790 5.045018 16 C 1.733808 4.214925 7.177628 2.946342 4.277065 17 C 1.718206 6.318687 9.540374 4.991526 5.942373 18 C 2.539978 6.326300 8.794030 4.084327 5.339540 19 C 8.192296 11.532234 12.246397 7.959639 9.106185 20 C 3.986548 7.606537 9.488608 4.751844 6.029501 21 C 4.704370 8.684867 10.833287 6.068952 7.013833 22 C 6.078652 9.906727 11.625880 6.949457 7.910067 23 C 6.761556 10.172234 11.207377 6.745331 7.943594 24 C 6.293451 9.274310 9.913448 5.590951 7.088480 25 C 4.976601 7.960856 8.982496 4.460582 6.080875 26 C 5.266165 2.374402 3.622353 2.357836 2.980408 27 C 6.429249 3.622958 2.346723 2.644990 3.602420 28 C 7.598467 4.075526 1.344143 4.029325 4.604357 29 C 7.841421 3.614974 2.350916 4.942774 5.077811 30 C 6.922405 2.342454 3.607689 4.794747 4.654976 31 C 5.599974 1.355087 4.064859 3.684099 3.643664 32 H 8.068093 6.895855 6.647799 4.769724 3.124772 33 H 6.779581 3.355683 4.884631 4.247314 2.133570 34 H 4.136608 4.782776 5.735081 0.973754 3.224606 35 H 2.848720 2.276243 6.226311 3.356926 4.116698 36 H 2.454008 7.229466 10.619230 6.054476 6.869304 37 H 4.431950 8.693253 11.359741 6.574825 7.272360 38 H 6.777364 10.764405 12.669051 7.969971 8.756441 39 H 7.116385 9.715674 9.753597 5.773463 7.408298 40 H 4.916573 7.349284 7.982057 3.612386 5.587753 41 H 6.571750 4.511520 2.587565 2.246118 3.721930 42 H 8.875062 4.501311 2.595314 5.986054 6.040459 43 H 7.361247 2.554887 4.506133 5.764158 5.388327 44 H 4.142907 2.329526 6.144013 3.359964 2.075633 45 H 3.548286 3.864116 6.740832 2.712282 2.044645 46 H 4.203551 4.655724 5.512083 2.612523 5.166210 47 H 3.458646 4.390192 6.603516 3.936755 5.954433 48 H 4.607793 3.480947 4.907599 3.345332 5.239005 6 7 8 9 10 6 N 0.000000 7 N 2.261564 0.000000 8 N 4.460221 6.420395 0.000000 9 N 9.101978 11.195271 7.608527 0.000000 10 C 1.319962 1.359459 5.745257 9.884435 0.000000 11 C 2.203664 1.320925 5.642396 11.257779 2.087681 12 C 2.436601 3.601526 3.342525 9.946021 3.473454 13 C 3.301422 4.373026 2.956373 9.955299 4.271807 14 C 4.627802 5.866716 2.475050 10.022119 5.723770 15 C 5.746314 6.875684 3.184688 10.362234 6.757805 16 C 4.749443 6.432283 1.302615 8.868842 6.008199 17 C 6.079620 8.072790 2.304973 7.743464 7.397996 18 C 5.270930 7.377466 1.379656 6.845414 6.576775 19 C 8.192915 10.342320 6.482955 1.142774 9.059790 20 C 5.632609 7.860798 2.463500 5.370728 6.860610 21 C 6.534450 8.787161 3.728280 4.814288 7.725669 22 C 7.239957 9.495484 4.872741 3.492288 8.324483 23 C 7.147986 9.360188 5.080491 2.578017 8.135051 24 C 6.329924 8.492346 4.246566 3.493826 7.312698 25 C 5.519145 7.702330 2.866785 4.816008 6.633684 26 C 4.001303 4.279116 4.422057 11.299039 4.596686 27 C 4.346489 4.334606 5.189877 11.477581 4.675988 28 C 5.411842 4.870743 6.540778 12.793569 5.492971 29 C 6.104689 5.333350 7.210016 13.875754 6.171905 30 C 5.864779 5.284222 6.682414 13.737655 6.111614 31 C 4.881412 4.776367 5.351555 12.514359 5.373092 32 H 2.099047 2.151112 6.377100 9.599960 1.080750 33 H 3.231784 2.148220 6.119340 12.196123 3.147336 34 H 3.249814 4.993423 1.935033 8.118270 4.367655 35 H 5.105478 6.104462 3.316523 10.915265 6.142042 36 H 6.952669 8.972954 3.347722 7.701807 8.260567 37 H 6.912666 9.122201 4.068879 5.618375 8.131089 38 H 8.068120 10.308940 5.830397 3.476555 9.124152 39 H 6.577187 8.623273 4.885900 3.479389 7.434549 40 H 5.112158 7.180022 2.521239 5.630367 6.196304 41 H 4.138143 4.407880 4.940651 10.678992 4.479437 42 H 7.042192 6.042440 8.284693 14.879223 6.981971 43 H 6.662871 5.963951 7.440531 14.645608 6.885491 44 H 3.261167 3.971245 4.036569 10.859715 4.124823 45 H 2.518033 4.195203 2.732107 9.097334 3.752737 46 H 5.640515 6.901163 3.005623 9.640510 6.635308 47 H 6.653012 7.873443 3.488456 10.561261 7.728351 48 H 6.076128 6.860978 4.187134 11.319703 6.939253 11 12 13 14 15 11 C 0.000000 12 C 2.523261 0.000000 13 C 3.343075 1.553616 0.000000 14 C 4.760830 2.549624 1.563894 0.000000 15 C 5.837705 3.921528 2.560168 1.535553 0.000000 16 C 5.441732 2.968039 2.521808 1.506454 2.487190 17 C 7.226007 4.780655 4.813776 3.916994 4.680310 18 C 6.665558 4.356539 4.258838 3.669428 4.359414 19 C 10.318260 8.891146 8.892384 8.911228 9.280034 20 C 7.365544 5.318563 5.263777 4.932254 5.496088 21 C 8.350359 6.350452 6.501602 6.140589 6.785762 22 C 9.218026 7.420214 7.563003 7.336942 7.901978 23 C 9.204672 7.603094 7.591024 7.529904 7.945185 24 C 8.319981 6.767208 6.565416 6.588675 6.884323 25 C 7.356048 5.580292 5.316293 5.228693 5.573250 26 C 3.218720 2.512704 1.526210 2.537576 3.003761 27 C 3.603477 3.568947 2.532901 3.627498 3.679661 28 C 4.239541 4.704316 3.806386 4.776997 4.682042 29 C 4.546711 5.065483 4.350708 5.131954 5.124573 30 C 4.242096 4.383842 3.849010 4.426866 4.659765 31 C 3.582635 3.107667 2.563014 3.125115 3.627202 32 H 3.131144 4.459876 5.199958 6.632549 7.611701 33 H 1.080499 2.856232 3.534333 4.814542 5.836983 34 H 4.356304 2.649766 1.924309 2.493810 3.083214 35 H 4.877816 2.751279 2.166450 1.092271 2.154831 36 H 8.152333 5.739886 5.873142 4.953525 5.679355 37 H 8.602421 6.509119 6.795890 6.308098 7.063834 38 H 10.055529 8.278964 8.523148 8.267569 8.881307 39 H 8.558990 7.221859 6.904792 7.062754 7.223894 40 H 6.805402 5.100960 4.603486 4.604551 4.798098 41 H 3.905232 3.808654 2.724713 3.868974 3.829192 42 H 5.371393 6.110331 5.433557 6.183466 6.092050 43 H 4.899346 5.066489 4.698235 5.101696 5.373701 44 H 2.737635 1.090455 2.189976 2.810401 4.228994 45 H 3.310030 1.090355 2.180577 2.759823 4.196692 46 H 6.016504 4.218918 2.780432 2.169028 1.091972 47 H 6.795655 4.716194 3.511191 2.172072 1.092420 48 H 5.800796 4.243075 2.824755 2.173904 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431495 0.000000 18 C 2.226668 1.366016 0.000000 19 C 7.735521 6.613942 5.702644 0.000000 20 C 3.596687 2.537699 1.474773 4.227955 0.000000 21 C 4.718499 3.033202 2.503700 3.719384 1.400215 22 C 5.974217 4.410435 3.775606 2.453377 2.420962 23 C 6.317175 5.203291 4.267409 1.435243 2.792712 24 C 5.537644 4.940649 3.764949 2.454059 2.420921 25 C 4.154687 3.758367 2.487043 3.720422 1.399734 26 C 3.866636 6.245227 5.751038 10.264625 6.752943 27 C 4.881847 7.243066 6.558439 10.507769 7.369368 28 C 6.137130 8.536084 7.912079 11.844546 8.750825 29 C 6.584433 8.991418 8.552993 12.887824 9.542744 30 C 5.873198 8.213948 7.956169 12.699235 9.081876 31 C 4.527286 6.848910 6.599124 11.455069 7.748865 32 H 6.802520 8.014119 7.104496 8.869377 7.178886 33 H 5.699429 7.618437 7.194246 11.226047 8.046422 34 H 2.460738 4.205295 3.184810 7.076949 3.779951 35 H 2.120115 4.267196 4.329239 9.791174 5.699365 36 H 3.489904 1.079739 2.208694 6.611311 2.940130 37 H 4.825579 2.750117 2.729366 4.584336 2.161088 38 H 6.861650 5.075475 4.648971 2.674502 3.403914 39 H 6.178504 5.877810 4.633651 2.675731 3.403931 40 H 3.775905 4.025909 2.686635 4.593897 2.150696 41 H 4.903780 7.146274 6.287784 9.751627 6.912046 42 H 7.649451 10.058855 9.630707 13.907070 10.614697 43 H 6.516535 8.772128 8.654753 13.589502 9.855326 44 H 3.359507 5.104850 4.955178 9.788629 6.061556 45 H 2.576892 3.935884 3.509164 8.029600 4.422562 46 H 2.771676 4.802921 4.203075 8.594853 5.105035 47 H 2.696984 4.494606 4.414810 9.469516 5.611044 48 H 3.440012 5.713075 5.412496 10.253425 6.539841 21 22 23 24 25 21 C 0.000000 22 C 1.385468 0.000000 23 C 2.407687 1.399683 0.000000 24 C 2.788606 2.426173 1.399083 0.000000 25 C 2.413947 2.788868 2.407861 1.386115 0.000000 26 C 8.015805 9.052510 9.003367 7.903071 6.699244 27 C 8.690972 9.594094 9.346112 8.133002 7.055653 28 C 10.074010 10.977626 10.707222 9.474197 8.421109 29 C 10.828124 11.831246 11.687873 10.510779 9.376483 30 C 10.301714 11.404849 11.423980 10.341398 9.117977 31 C 8.944893 10.072019 10.150988 9.118943 7.863324 32 H 7.955506 8.386034 8.089524 7.318875 6.832534 33 H 9.059110 10.014112 10.060145 9.158713 8.111813 34 H 5.105211 5.990174 5.823987 4.707063 3.523934 35 H 6.796069 8.063958 8.386842 7.533323 6.160569 36 H 2.938708 4.258983 5.272691 5.283719 4.284150 37 H 1.084427 2.133152 3.385625 3.872784 3.401604 38 H 2.147053 1.083882 2.157129 3.407808 3.872724 39 H 3.872574 3.407949 2.156572 1.083979 2.147721 40 H 3.395237 3.872374 3.390936 2.142464 1.083519 41 H 8.252513 9.040958 8.661043 7.394832 6.419022 42 H 11.906159 12.898352 12.727125 11.530430 10.417958 43 H 11.027782 12.183005 12.285722 11.249909 9.993971 44 H 7.010344 8.160650 8.470635 7.707308 6.482114 45 H 5.354205 6.439726 6.724304 6.011200 4.835934 46 H 6.460966 7.449029 7.323115 6.166652 4.935291 47 H 6.810768 7.969410 8.118330 7.151486 5.835794 48 H 7.843904 8.946852 8.941389 7.829724 6.547276 26 27 28 29 30 26 C 0.000000 27 C 1.393678 0.000000 28 C 2.405840 1.385384 0.000000 29 C 2.824867 2.428754 1.385026 0.000000 30 C 2.442890 2.786038 2.381066 1.390393 0.000000 31 C 1.394829 2.378993 2.720749 2.393881 1.384239 32 H 5.568160 5.506642 6.291304 7.059810 7.108745 33 H 3.043953 3.530996 3.908399 3.896951 3.450157 34 H 3.196910 3.608618 4.993090 5.876659 5.635134 35 H 2.756717 4.037287 4.995301 5.052155 4.096978 36 H 7.299024 8.318387 9.606240 10.031071 9.209117 37 H 8.318808 9.134290 10.502758 11.142489 10.491907 38 H 10.027527 10.614050 11.998566 12.821971 12.349660 39 H 8.125293 8.170584 9.459126 10.588929 10.561348 40 H 5.886264 6.127300 7.471821 8.477037 8.310166 41 H 2.145788 1.081629 2.146197 3.402923 3.867564 42 H 3.907839 3.404513 2.147305 1.083162 2.162454 43 H 3.409953 3.868953 3.377691 2.162441 1.083413 44 H 2.749714 3.990356 4.925893 4.984262 4.055206 45 H 3.461553 4.471366 5.692568 6.122535 5.430225 46 H 3.332097 3.675482 4.767756 5.474726 5.249074 47 H 4.010569 4.740238 5.663393 5.988104 5.426595 48 H 2.668977 3.202184 3.952588 4.268949 3.877126 31 32 33 34 35 31 C 0.000000 32 H 6.411030 0.000000 33 H 2.987521 4.162014 0.000000 34 H 4.435141 5.002945 4.922863 0.000000 35 H 2.822338 7.125076 4.725448 3.495653 0.000000 36 H 7.846587 8.829549 8.550084 5.245506 5.212192 37 H 9.113237 8.428725 9.244531 5.640154 6.810793 38 H 11.002131 9.144468 10.855403 7.013848 8.932166 39 H 9.415181 7.347593 9.424883 4.987197 8.069536 40 H 7.113233 6.459555 7.522445 2.736300 5.619406 41 H 3.366903 5.165300 4.109651 3.168189 4.519736 42 H 3.386780 7.821470 4.660055 6.929922 6.059331 43 H 2.135447 7.901648 3.971147 6.556767 4.569961 44 H 2.817701 5.160382 2.702437 3.630794 2.566269 45 H 4.112241 4.601278 3.799505 2.536309 3.068333 46 H 4.260457 7.381487 6.172758 2.654703 3.061285 47 H 4.435170 8.581203 6.760199 3.897268 2.513857 48 H 3.079862 7.833849 5.640027 3.748695 2.473979 36 37 38 39 40 36 H 0.000000 37 H 2.327370 0.000000 38 H 4.722429 2.457514 0.000000 39 H 6.295544 4.956705 4.302556 0.000000 40 H 4.752328 4.297738 4.956236 2.472323 0.000000 41 H 8.222240 8.807162 10.083217 7.329516 5.444963 42 H 11.094544 12.225490 13.893658 11.567947 9.499049 43 H 9.718130 11.134145 13.095919 11.522573 9.228418 44 H 5.996427 7.023302 8.963311 8.223757 6.052386 45 H 4.842869 5.469938 7.258466 6.577505 4.531510 46 H 5.812964 6.896319 8.474649 6.391019 4.052857 47 H 5.385219 6.996901 8.900465 7.567341 5.172427 48 H 6.709899 8.124160 9.936614 8.092865 5.707212 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950560 2.519192 0.000000 44 H 4.473379 5.981443 4.534766 0.000000 45 H 4.541345 7.177993 6.085756 1.772392 0.000000 46 H 3.513379 6.434252 6.084362 4.762320 4.408633 47 H 4.907740 6.907045 6.008164 4.910645 4.850916 48 H 3.558765 5.169733 4.576660 4.425849 4.754881 46 47 48 46 H 0.000000 47 H 1.776151 0.000000 48 H 1.774376 1.771366 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321777 0.0730195 0.0655243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9314336178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.8889770629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000195 0.000268 -0.000406 Rot= 1.000000 -0.000002 0.000019 0.000008 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 2997 2530. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1614 1396. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390021 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015417 0.000103384 0.000000067 2 9 -0.000005624 -0.000007262 -0.000005405 3 9 0.000011782 0.000018743 0.000006141 4 8 -0.000025192 -0.000035587 -0.000023359 5 7 0.000036800 -0.000059100 -0.000059512 6 7 -0.000008738 0.000014717 0.000015054 7 7 -0.000002392 0.000012420 0.000011868 8 7 0.000004853 0.000055810 0.000016288 9 7 0.029594620 -0.017266017 0.026618470 10 6 0.000001215 0.000000576 0.000000092 11 6 -0.000009373 0.000017053 0.000019597 12 6 -0.000009945 0.000044087 -0.000004605 13 6 0.000016215 0.000021736 0.000036124 14 6 0.000011932 0.000075882 0.000018330 15 6 0.000005885 0.000016640 -0.000011295 16 6 -0.000068626 -0.000185959 -0.000076555 17 6 0.000014622 -0.000018626 -0.000006068 18 6 -0.000023180 -0.000003518 0.000002053 19 6 -0.029025963 0.016906256 -0.026104084 20 6 0.000064153 -0.000017663 0.000064257 21 6 -0.000083731 -0.000005666 -0.000140454 22 6 0.000402444 -0.000077159 -0.000163701 23 6 -0.000666176 0.000386794 -0.000605703 24 6 -0.000071786 0.000025542 0.000428654 25 6 -0.000094797 0.000133635 -0.000030630 26 6 -0.000004709 -0.000016146 -0.000004303 27 6 -0.000019126 -0.000028517 -0.000014998 28 6 -0.000008966 -0.000010512 -0.000003665 29 6 -0.000000357 0.000000152 -0.000000843 30 6 0.000011686 0.000021952 0.000009200 31 6 -0.000006077 -0.000010615 -0.000003265 32 1 0.000003362 -0.000004907 -0.000003323 33 1 0.000006914 -0.000011745 -0.000010315 34 1 0.000009500 0.000024237 0.000027757 35 1 -0.000006284 -0.000001858 0.000017633 36 1 -0.000000233 -0.000024218 -0.000010234 37 1 -0.000020285 0.000002490 -0.000013472 38 1 -0.000000428 -0.000003194 0.000012364 39 1 -0.000014742 -0.000062305 -0.000011178 40 1 -0.000041340 -0.000049685 -0.000019733 41 1 0.000007606 0.000015165 0.000006828 42 1 0.000003494 0.000008596 0.000003414 43 1 -0.000003829 -0.000004273 -0.000001195 44 1 -0.000007800 -0.000003846 0.000017357 45 1 0.000003841 -0.000001724 0.000000499 46 1 0.000000938 0.000002374 -0.000002575 47 1 -0.000001613 0.000002076 0.000000523 48 1 0.000004033 -0.000000211 -0.000002101 ------------------------------------------------------------------- Cartesian Forces: Max 0.029594620 RMS 0.005064692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043387770 RMS 0.002691579 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312263 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27642 -0.00002 0.00000 -0.00002 -0.00002 3.27640 R2 3.24694 0.00004 0.00000 0.00004 0.00004 3.24698 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54007 R5 2.65283 -0.00001 0.00000 -0.00001 -0.00001 2.65282 R6 1.84013 0.00001 0.00000 0.00001 0.00001 1.84014 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46159 0.00002 0.00000 0.00002 0.00002 2.46160 R14 2.60717 0.00001 0.00000 0.00001 0.00001 2.60719 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95533 -0.00001 0.00000 -0.00001 -0.00001 2.95533 R22 2.88412 0.00000 0.00000 0.00000 0.00000 2.88412 R23 2.90178 0.00000 0.00000 0.00000 0.00000 2.90177 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58140 0.00000 0.00000 0.00000 0.00000 2.58139 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78692 0.00006 0.00000 0.00007 0.00007 2.78699 R32 2.71222 0.00085 0.00000 0.00098 0.00098 2.71319 R33 2.64602 -0.00012 0.00000 -0.00013 -0.00013 2.64589 R34 2.64511 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61816 0.00015 0.00000 0.00017 0.00017 2.61833 R36 2.04927 0.00001 0.00000 0.00002 0.00002 2.04929 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04826 R39 2.64388 -0.00030 0.00000 -0.00035 -0.00035 2.64354 R40 2.61938 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04756 0.00001 0.00000 0.00001 0.00001 2.04757 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61583 0.00000 0.00000 0.00000 0.00000 2.61583 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56305 -0.00001 0.00000 -0.00001 -0.00001 1.56304 A2 1.86167 -0.00001 0.00000 -0.00001 -0.00001 1.86166 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25676 0.00000 0.00000 0.00000 0.00000 2.25676 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95817 0.00002 0.00000 0.00003 0.00003 1.95820 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15111 0.00000 0.00000 0.00000 0.00000 2.15111 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92902 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90168 0.00000 0.00000 0.00000 0.00000 1.90169 A17 1.85930 0.00000 0.00000 0.00000 0.00000 1.85930 A18 1.93066 0.00000 0.00000 0.00000 0.00000 1.93066 A19 1.91784 0.00000 0.00000 0.00000 0.00000 1.91784 A20 1.89762 0.00000 0.00000 -0.00001 -0.00001 1.89761 A21 1.91411 0.00001 0.00000 0.00001 0.00001 1.91412 A22 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 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0.00000 0.00000 0.00000 -0.00808 D124 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 Item Value Threshold Converged? Maximum Force 0.043388 0.000002 NO RMS Force 0.002692 0.000001 NO Maximum Displacement 0.033073 0.000006 NO RMS Displacement 0.003123 0.000004 NO Predicted change in Energy=-2.128325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995003 7.920540 6.672423 2 9 0 -2.008597 10.819161 2.840368 3 9 0 2.395535 9.464781 -0.013059 4 8 0 1.073132 8.394265 4.463190 5 7 0 1.123954 11.164686 5.086569 6 7 0 2.152033 10.897971 5.923499 7 7 0 2.718783 12.532449 4.466808 8 7 0 -0.509988 7.364061 6.487619 9 7 0 3.794091 4.285345 11.991596 10 6 0 3.079386 11.742878 5.513073 11 6 0 1.482461 12.134162 4.226551 12 6 0 -0.101294 10.396944 5.143424 13 6 0 -0.064203 9.170598 4.190313 14 6 0 -1.364923 8.321428 4.371395 15 6 0 -1.374775 7.105639 3.433482 16 6 0 -1.497971 7.861673 5.799794 17 6 0 -2.211422 7.230046 8.036802 18 6 0 -0.891204 7.008394 7.764978 19 6 0 2.996968 4.751030 11.274074 20 6 0 0.109600 6.432450 8.682445 21 6 0 -0.119550 6.381263 10.062763 22 6 0 0.820989 5.826906 10.915903 23 6 0 2.017137 5.321969 10.393525 24 6 0 2.262302 5.376710 9.017366 25 6 0 1.311738 5.928447 8.172635 26 6 0 0.058663 9.654800 2.748169 27 6 0 1.180509 9.325197 1.989774 28 6 0 1.301664 9.798266 0.693311 29 6 0 0.340547 10.600885 0.101407 30 6 0 -0.784179 10.936316 0.846840 31 6 0 -0.903666 10.462165 2.141840 32 1 0 4.048189 11.795904 5.989129 33 1 0 0.820038 12.514166 3.462175 34 1 0 0.913192 7.955280 5.317545 35 1 0 -2.219635 8.959380 4.135727 36 1 0 -2.761187 7.012677 8.940318 37 1 0 -1.031600 6.791539 10.482093 38 1 0 0.637685 5.792197 11.983617 39 1 0 3.190864 4.987460 8.615763 40 1 0 1.496275 5.967602 7.105658 41 1 0 1.954197 8.704036 2.420454 42 1 0 0.470124 10.953298 -0.914593 43 1 0 -1.567860 11.561290 0.435702 44 1 0 -0.939824 11.049220 4.897464 45 1 0 -0.209642 10.061560 6.175244 46 1 0 -0.494581 6.484935 3.613455 47 1 0 -2.270597 6.503454 3.601579 48 1 0 -1.367716 7.427588 2.389752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905063 0.000000 3 F 8.725724 5.419666 0.000000 4 O 4.653477 4.243905 4.788691 0.000000 5 N 5.477702 3.870101 5.523840 2.840144 0.000000 6 N 5.993159 5.179069 6.111960 3.092745 1.352234 7 N 7.666928 5.284769 5.439144 4.453397 2.190516 8 N 2.553257 5.242708 7.423874 2.768737 4.367775 9 N 9.359489 12.653336 13.148926 8.997985 10.106155 10 C 7.269976 5.821012 6.016271 4.042341 2.083249 11 C 6.616992 3.979726 5.092503 3.769665 1.344635 12 C 4.104140 3.019957 5.804516 2.419239 1.447028 13 C 4.038948 2.884576 4.879056 1.403811 2.488248 14 C 2.848263 2.999505 5.888272 2.440870 3.845790 15 C 3.712134 3.813628 5.626672 2.951797 5.045017 16 C 1.733797 4.214935 7.177647 2.946309 4.277040 17 C 1.718229 6.318687 9.540354 4.991433 5.942222 18 C 2.540012 6.326318 8.793996 4.084245 5.339429 19 C 8.192967 11.532792 12.246654 7.960053 9.106502 20 C 3.986623 7.606567 9.488537 4.751760 6.029370 21 C 4.704467 8.684838 10.833094 6.068762 7.013554 22 C 6.078834 9.906737 11.625641 6.949274 7.909792 23 C 6.761710 10.172308 11.207278 6.745296 7.943482 24 C 6.293575 9.274489 9.913559 5.591089 7.088558 25 C 4.976655 7.960954 8.982531 4.460625 6.080893 26 C 5.266146 2.374406 3.622356 2.357837 2.980388 27 C 6.429242 3.622959 2.346724 2.644986 3.602368 28 C 7.598485 4.075526 1.344145 4.029321 4.604280 29 C 7.841454 3.614973 2.350917 4.942773 5.077740 30 C 6.922432 2.342452 3.607690 4.794749 4.654935 31 C 5.599976 1.355087 4.064861 3.684103 3.643653 32 H 8.067954 6.895896 6.647681 4.769759 3.124773 33 H 6.779500 3.355721 4.884485 4.247314 2.133569 34 H 4.136532 4.782790 5.735091 0.973761 3.224602 35 H 2.848721 2.276242 6.226367 3.356918 4.116681 36 H 2.454024 7.229461 10.619207 6.054376 6.869125 37 H 4.432062 8.693228 11.359564 6.574634 7.272035 38 H 6.777540 10.764394 12.668786 7.969767 8.756104 39 H 7.116494 9.715880 9.753744 5.773644 7.408472 40 H 4.916629 7.349453 7.982172 3.612531 5.587936 41 H 6.571734 4.511521 2.587567 2.246108 3.721863 42 H 8.875108 4.501309 2.595314 5.986053 6.040375 43 H 7.361282 2.554882 4.506134 5.764161 5.388294 44 H 4.142811 2.329560 6.143965 3.359966 2.075637 45 H 3.548153 3.864143 6.740786 2.712289 2.044646 46 H 4.203613 4.655687 5.512155 2.612530 5.166216 47 H 3.458754 4.390149 6.603624 3.936758 5.954431 48 H 4.607855 3.480884 4.907721 3.345348 5.239002 6 7 8 9 10 6 N 0.000000 7 N 2.261564 0.000000 8 N 4.460169 6.420348 0.000000 9 N 9.123868 11.215768 7.635270 0.000000 10 C 1.319962 1.359459 5.745205 9.904386 0.000000 11 C 2.203662 1.320926 5.642353 11.280225 2.087681 12 C 2.436601 3.601530 3.342495 9.971114 3.473457 13 C 3.301432 4.373043 2.956335 9.980589 4.271823 14 C 4.627806 5.866725 2.475049 10.048525 5.723778 15 C 5.746332 6.875699 3.184712 10.388096 6.757827 16 C 4.749414 6.432263 1.302625 8.895755 6.008174 17 C 6.079430 8.072624 2.304953 7.770318 7.397805 18 C 5.270782 7.377338 1.379664 6.872501 6.576625 19 C 8.193134 10.342473 6.483581 1.169233 9.059904 20 C 5.632424 7.860625 2.463544 5.397778 6.860408 21 C 6.534083 8.786804 3.728268 4.840440 7.725269 22 C 7.239577 9.495091 4.872786 3.517508 8.324040 23 C 7.147806 9.359984 5.080611 2.604992 8.134818 24 C 6.329967 8.492381 4.246737 3.519020 7.312714 25 C 5.519137 7.702322 2.866872 4.842140 6.633661 26 C 4.001299 4.279115 4.422028 11.323666 4.596687 27 C 4.346455 4.334564 5.189840 11.500755 4.675955 28 C 5.411778 4.870653 6.540752 12.816229 5.492897 29 C 6.104629 5.333261 7.210003 13.899266 6.171833 30 C 5.864749 5.284179 6.682408 13.762324 6.111580 31 C 4.881411 4.776368 5.351545 12.539527 5.373095 32 H 2.099047 2.151112 6.377045 9.617831 1.080750 33 H 3.231782 2.148221 6.119302 12.219227 3.147336 34 H 3.249821 4.993434 1.934956 8.143154 4.367668 35 H 5.105462 6.104458 3.316524 10.941946 6.142033 36 H 6.952441 8.972750 3.347701 7.727891 8.260333 37 H 6.912241 9.121791 4.068867 5.643306 8.130628 38 H 8.067664 10.308461 5.830429 3.497651 9.123620 39 H 6.577355 8.623430 4.886055 3.500442 7.434702 40 H 5.112344 7.180200 2.521341 5.655293 6.196482 41 H 4.138092 4.407822 4.940604 10.701252 4.479386 42 H 7.042115 6.042323 8.284684 14.902351 6.981875 43 H 6.662846 5.963914 7.440532 14.670670 6.885460 44 H 3.261166 3.971251 4.036552 10.885158 4.124825 45 H 2.518028 4.195202 2.732085 9.122745 3.752733 46 H 5.640545 6.901184 3.005648 9.665617 6.635341 47 H 6.653025 7.873456 3.488497 10.587390 7.728369 48 H 6.076147 6.860994 4.187152 11.345190 6.939278 11 12 13 14 15 11 C 0.000000 12 C 2.523264 0.000000 13 C 3.343082 1.553616 0.000000 14 C 4.760832 2.549619 1.563891 0.000000 15 C 5.837704 3.921523 2.560165 1.535552 0.000000 16 C 5.441712 2.968018 2.521786 1.506453 2.487207 17 C 7.225866 4.780536 4.813707 3.916999 4.680385 18 C 6.665452 4.356464 4.258790 3.669452 4.359490 19 C 10.318525 8.891594 8.892863 8.911835 9.280689 20 C 7.365410 5.318492 5.263736 4.932303 5.496196 21 C 8.350069 6.350269 6.501471 6.140591 6.785843 22 C 9.217725 7.420065 7.562896 7.336991 7.902098 23 C 9.204533 7.603071 7.591032 7.530016 7.945360 24 C 8.320048 6.767330 6.565565 6.588867 6.884568 25 C 7.356060 5.580344 5.316357 5.228795 5.573393 26 C 3.218703 2.512690 1.526212 2.537585 3.003767 27 C 3.603418 3.568917 2.532899 3.627519 3.679702 28 C 4.239443 4.704276 3.806386 4.777032 4.682104 29 C 4.546616 5.065447 4.350712 5.131993 5.124626 30 C 4.242044 4.383821 3.849017 4.426894 4.659786 31 C 3.582625 3.107662 2.563023 3.125129 3.627196 32 H 3.131144 4.459878 5.199975 6.632559 7.611731 33 H 1.080499 2.856235 3.534334 4.814540 5.836967 34 H 4.356305 2.649759 1.924306 2.493807 3.083241 35 H 4.877807 2.751257 2.166444 1.092270 2.154829 36 H 8.152163 5.739748 5.873066 4.953528 5.679439 37 H 8.602088 6.508901 6.795754 6.308113 7.063946 38 H 10.055159 8.278769 8.523017 8.267609 8.881437 39 H 8.559157 7.222047 6.904978 7.062945 7.224111 40 H 6.805579 5.101143 4.603641 4.604687 4.798221 41 H 3.905160 3.808614 2.724705 3.868995 3.829249 42 H 5.371278 6.110288 5.433561 6.183511 6.092117 43 H 4.899304 5.066474 4.698243 5.101722 5.373713 44 H 2.737643 1.090456 2.189976 2.810393 4.228978 45 H 3.310030 1.090355 2.180578 2.759820 4.196696 46 H 6.016506 4.218921 2.780427 2.169026 1.091973 47 H 6.795653 4.716188 3.511187 2.172070 1.092420 48 H 5.800791 4.243066 2.824756 2.173905 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431495 0.000000 18 C 2.226702 1.366014 0.000000 19 C 7.736169 6.614588 5.703273 0.000000 20 C 3.596754 2.537747 1.474810 4.228546 0.000000 21 C 4.718533 3.033295 2.503708 3.719895 1.400145 22 C 5.974313 4.410617 3.775691 2.453707 2.420969 23 C 6.317313 5.203424 4.267521 1.435759 2.792787 24 C 5.537821 4.940705 3.765032 2.454372 2.420926 25 C 4.154781 3.758360 2.487051 3.720918 1.399665 26 C 3.866630 6.245186 5.751007 10.265069 6.752908 27 C 4.881845 7.243024 6.558396 10.508128 7.369307 28 C 6.137142 8.536064 7.912050 11.844880 8.750771 29 C 6.584455 8.991418 8.552984 12.888206 9.542715 30 C 5.873217 8.213952 7.956171 12.699686 9.081870 31 C 4.527294 6.848898 6.599120 11.455554 7.748860 32 H 6.802493 8.013910 7.104329 8.869383 7.178654 33 H 5.699414 7.618326 7.194164 11.226356 8.046317 34 H 2.460698 4.205180 3.184709 7.077399 3.779858 35 H 2.120113 4.267206 4.329266 9.791790 5.699417 36 H 3.489900 1.079737 2.208683 6.611944 2.940167 37 H 4.825620 2.750221 2.729367 4.584787 2.161022 38 H 6.861736 5.075645 4.649037 2.674639 3.403899 39 H 6.178669 5.877847 4.633712 2.675838 3.403914 40 H 3.776016 4.025893 2.686635 4.594325 2.150630 41 H 4.903772 7.146215 6.287722 9.751934 6.911959 42 H 7.649480 10.058865 9.630703 13.907432 10.614669 43 H 6.516558 8.772147 8.654768 13.589981 9.855336 44 H 3.359492 5.104753 4.955127 9.789111 6.061513 45 H 2.576870 3.935733 3.509075 8.030077 4.422490 46 H 2.771693 4.802992 4.203150 8.595489 5.105140 47 H 2.697009 4.494734 4.414927 9.470237 5.611201 48 H 3.440026 5.713145 5.412563 10.254053 6.539935 21 22 23 24 25 21 C 0.000000 22 C 1.385559 0.000000 23 C 2.407684 1.399504 0.000000 24 C 2.788405 2.425799 1.398899 0.000000 25 C 2.413754 2.788667 2.407853 1.386201 0.000000 26 C 8.015677 9.052391 9.003361 7.903221 6.699308 27 C 8.690802 9.593908 9.346059 8.133134 7.055700 28 C 10.073846 10.977437 10.707160 9.474326 8.421157 29 C 10.827996 11.831104 11.687840 10.510921 9.376546 30 C 10.301624 11.404764 11.423986 10.341554 9.118053 31 C 8.944809 10.071953 10.151011 9.119104 7.863403 32 H 7.955053 8.385514 8.089234 7.318856 6.832489 33 H 9.058867 10.013866 10.060038 9.158796 8.111837 34 H 5.105015 5.989999 5.823968 4.707206 3.523979 35 H 6.796086 8.064029 8.386956 7.533503 6.160664 36 H 2.938845 4.259222 5.272825 5.283727 4.284112 37 H 1.084435 2.133259 3.385599 3.872591 3.401435 38 H 2.147111 1.083890 2.156941 3.407441 3.872530 39 H 3.872381 3.407583 2.156379 1.083987 2.147774 40 H 3.395066 3.872179 3.390901 2.142563 1.083526 41 H 8.252307 9.040723 8.660958 7.394948 6.419052 42 H 11.906030 12.898203 12.727084 11.530570 10.418021 43 H 11.027718 12.182953 12.285747 11.250071 9.994055 44 H 7.010206 8.160554 8.470639 7.707436 6.482175 45 H 5.354017 6.439591 6.724297 6.011321 4.835989 46 H 6.461035 7.449126 7.323290 6.166913 4.935443 47 H 6.810934 7.969626 8.118565 7.151745 5.835950 48 H 7.843966 8.946947 8.941546 7.829967 6.547414 26 27 28 29 30 26 C 0.000000 27 C 1.393678 0.000000 28 C 2.405842 1.385384 0.000000 29 C 2.824870 2.428754 1.385025 0.000000 30 C 2.442891 2.786036 2.381065 1.390393 0.000000 31 C 1.394830 2.378992 2.720750 2.393883 1.384240 32 H 5.568166 5.506616 6.291235 7.059742 7.108714 33 H 3.043924 3.530924 3.908284 3.896835 3.450087 34 H 3.196917 3.608627 4.993099 5.876669 5.635144 35 H 2.756730 4.037315 4.995348 5.052208 4.097022 36 H 7.298977 8.318340 9.606216 10.031069 9.209120 37 H 8.318684 9.134129 10.502608 11.142376 10.491829 38 H 10.027385 10.613842 11.998352 12.821805 12.349552 39 H 8.125479 8.170754 9.459290 10.589103 10.561535 40 H 5.886413 6.127432 7.471951 8.477178 8.310318 41 H 2.145787 1.081629 2.146197 3.402923 3.867562 42 H 3.907842 3.404513 2.147304 1.083163 2.162455 43 H 3.409954 3.868951 3.377690 2.162441 1.083413 44 H 2.749700 3.990329 4.925856 4.984227 4.055185 45 H 3.461543 4.471343 5.692535 6.122506 5.430210 46 H 3.332092 3.675507 4.767797 5.474756 5.249077 47 H 4.010578 4.740282 5.663467 5.988173 5.426628 48 H 2.668987 3.202242 3.952672 4.269017 3.877147 31 32 33 34 35 31 C 0.000000 32 H 6.411035 0.000000 33 H 2.987499 4.162014 0.000000 34 H 4.435150 5.002961 4.922857 0.000000 35 H 2.822361 7.125067 4.725440 3.495642 0.000000 36 H 7.846570 8.829291 8.549948 5.245384 5.212200 37 H 9.113160 8.428205 9.244256 5.639953 6.810823 38 H 11.002042 9.143845 10.855095 7.013654 8.932228 39 H 9.415374 7.347729 9.425052 4.987383 8.069719 40 H 7.113389 6.459722 7.522617 2.736457 5.619538 41 H 3.366902 5.165258 4.109573 3.168195 4.519760 42 H 3.386782 7.821376 4.659920 6.929933 6.059393 43 H 2.135447 7.901620 3.971091 6.556776 4.570003 44 H 2.817695 5.160382 2.702449 3.630786 2.566241 45 H 4.112239 4.601273 3.799508 2.536301 3.068306 46 H 4.260441 7.381529 6.172741 2.654743 3.061283 47 H 4.435170 8.581228 6.760186 3.897287 2.513858 48 H 3.079848 7.833883 5.640003 3.748729 2.473980 36 37 38 39 40 36 H 0.000000 37 H 2.327540 0.000000 38 H 4.722665 2.457595 0.000000 39 H 6.295534 4.956520 4.302181 0.000000 40 H 4.752278 4.297597 4.956049 2.472393 0.000000 41 H 8.222175 8.806965 10.082960 7.329675 5.445080 42 H 11.094555 12.225378 13.893482 11.568118 9.499188 43 H 9.718148 11.134094 13.095846 11.522764 9.228574 44 H 5.996309 7.023130 8.963168 8.223945 6.052565 45 H 4.842696 5.469698 7.258279 6.577694 4.531701 46 H 5.813045 6.896418 8.474758 6.391246 4.052977 47 H 5.385362 6.997111 8.900704 7.567551 5.172526 48 H 6.709980 8.124254 9.936718 8.093089 5.707343 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950558 2.519193 0.000000 44 H 4.473346 5.981401 4.534750 0.000000 45 H 4.541312 7.177957 6.085745 1.772389 0.000000 46 H 3.513427 6.434294 6.084358 4.762312 4.408651 47 H 4.907800 6.907132 6.008188 4.910628 4.850918 48 H 3.558844 5.169815 4.576665 4.425825 4.754881 46 47 48 46 H 0.000000 47 H 1.776152 0.000000 48 H 1.774375 1.771367 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320314 0.0729686 0.0654736 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.0577990946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.0153524625 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000732 -0.000231 0.000346 Rot= 1.000000 0.000000 -0.000013 -0.000020 Ang= 0.00 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 7.33D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 3602 3352. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 2411 2234. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99437998 A.U. after 11 cycles NFock= 11 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 0.000024004 0.000076850 0.000045160 2 9 -0.000005895 -0.000008404 -0.000002994 3 9 0.000008286 0.000018652 0.000008142 4 8 -0.000029403 -0.000042155 -0.000012628 5 7 0.000034281 -0.000060727 -0.000058354 6 7 -0.000007602 0.000012901 0.000016403 7 7 -0.000005515 0.000010132 0.000011112 8 7 0.000017563 0.000039661 0.000017881 9 7 -0.015226165 0.008899973 -0.013705991 10 6 0.000000893 -0.000000008 0.000001291 11 6 -0.000008279 0.000020375 0.000017509 12 6 -0.000007060 0.000045875 -0.000004140 13 6 0.000020057 0.000029862 0.000033093 14 6 0.000011228 0.000079985 0.000014442 15 6 0.000004939 0.000010558 -0.000008166 16 6 -0.000030689 -0.000196214 -0.000062813 17 6 -0.000013954 -0.000006774 -0.000001120 18 6 0.000014498 -0.000002575 -0.000010921 19 6 0.014921020 -0.008747814 0.013433895 20 6 -0.000032921 0.000028790 -0.000017743 21 6 0.000005882 -0.000073446 0.000063335 22 6 -0.000149893 0.000151396 0.000097054 23 6 0.000340127 -0.000204137 0.000309222 24 6 0.000063832 0.000041253 -0.000215083 25 6 0.000099866 0.000036091 0.000026198 26 6 -0.000007205 -0.000018578 -0.000007132 27 6 -0.000017510 -0.000028065 -0.000013172 28 6 -0.000005140 -0.000010518 -0.000004823 29 6 -0.000001563 0.000000323 -0.000000231 30 6 0.000012418 0.000021355 0.000008896 31 6 -0.000005935 -0.000010535 -0.000003857 32 1 0.000003113 -0.000004894 -0.000003222 33 1 0.000007051 -0.000011378 -0.000010184 34 1 0.000018944 0.000031702 0.000013533 35 1 -0.000007146 -0.000002313 0.000018521 36 1 -0.000006033 -0.000022656 -0.000006392 37 1 0.000005071 -0.000012177 0.000004525 38 1 0.000000523 -0.000000796 -0.000007417 39 1 -0.000032798 -0.000053948 -0.000006749 40 1 -0.000020276 -0.000058811 -0.000001767 41 1 0.000007925 0.000014810 0.000005818 42 1 0.000003365 0.000008421 0.000003558 43 1 -0.000003724 -0.000004247 -0.000001050 44 1 -0.000007627 -0.000003855 0.000016812 45 1 0.000004834 0.000000502 0.000001632 46 1 0.000000627 0.000002558 -0.000002846 47 1 -0.000001441 0.000001371 -0.000000699 48 1 0.000003426 0.000001632 0.000001462 ------------------------------------------------------------------- Cartesian Forces: Max 0.015226165 RMS 0.002607425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022336024 RMS 0.001385692 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312884 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27640 0.00001 0.00000 0.00002 0.00002 3.27642 R2 3.24698 -0.00002 0.00000 -0.00004 -0.00004 3.24694 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54007 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65282 0.00000 0.00000 0.00000 0.00000 2.65281 R6 1.84014 -0.00001 0.00000 -0.00001 -0.00001 1.84013 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56901 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46160 -0.00001 0.00000 -0.00002 -0.00002 2.46159 R14 2.60719 -0.00001 0.00000 -0.00002 -0.00002 2.60717 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00001 0.00001 2.93591 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95533 0.00000 0.00000 0.00001 0.00001 2.95533 R22 2.88412 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90177 0.00000 0.00000 -0.00001 -0.00001 2.90177 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58139 0.00000 0.00000 0.00000 0.00000 2.58140 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78699 -0.00003 0.00000 -0.00007 -0.00007 2.78692 R32 2.71319 -0.00044 0.00000 -0.00097 -0.00097 2.71222 R33 2.64589 0.00006 0.00000 0.00013 0.00013 2.64602 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64511 R35 2.61833 -0.00008 0.00000 -0.00017 -0.00017 2.61816 R36 2.04929 -0.00001 0.00000 -0.00001 -0.00001 2.04927 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04826 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64354 0.00016 0.00000 0.00035 0.00035 2.64388 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61938 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04757 0.00000 0.00000 -0.00001 -0.00001 2.04756 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61583 0.00000 0.00000 0.00000 0.00000 2.61583 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56304 0.00000 0.00000 0.00001 0.00001 1.56305 A2 1.86166 0.00000 0.00000 0.00001 0.00001 1.86167 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11156 0.00000 0.00000 -0.00001 -0.00001 2.11155 A5 2.25676 0.00000 0.00000 0.00001 0.00001 2.25677 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95820 -0.00001 0.00000 -0.00003 -0.00003 1.95817 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15111 0.00000 0.00000 0.00000 0.00000 2.15111 A12 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90169 0.00000 0.00000 0.00001 0.00001 1.90170 A17 1.85930 0.00000 0.00000 -0.00001 -0.00001 1.85929 A18 1.93066 0.00000 0.00000 0.00000 0.00000 1.93066 A19 1.91784 0.00000 0.00000 0.00001 0.00001 1.91785 A20 1.89761 0.00000 0.00000 -0.00001 -0.00001 1.89760 A21 1.91412 0.00000 0.00000 0.00001 0.00001 1.91413 A22 1.92949 0.00001 0.00000 0.00002 0.00002 1.92951 A23 1.86910 0.00000 0.00000 0.00000 0.00000 1.86910 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90835 -0.00001 0.00000 -0.00003 -0.00003 1.90833 A26 1.92691 0.00000 0.00000 0.00000 0.00000 1.92691 A27 1.94392 0.00000 0.00000 0.00000 0.00000 1.94392 A28 1.92726 0.00000 0.00000 0.00000 0.00000 1.92726 A29 1.88463 -0.00001 0.00000 -0.00002 -0.00002 1.88461 A30 1.91447 0.00001 0.00000 0.00002 0.00002 1.91449 A31 1.90247 0.00001 0.00000 0.00001 0.00001 1.90249 A32 1.88990 -0.00001 0.00000 -0.00001 -0.00001 1.88989 A33 1.92220 0.00000 0.00000 0.00000 0.00000 1.92220 A34 1.92594 0.00000 0.00000 0.00001 0.00001 1.92594 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A37 1.89634 0.00000 0.00000 0.00000 0.00000 1.89633 A38 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A39 1.98460 0.00000 0.00000 0.00000 0.00000 1.98460 A40 2.14495 -0.00001 0.00000 -0.00001 -0.00001 2.14494 A41 2.15348 0.00001 0.00000 0.00001 0.00001 2.15350 A42 1.92618 -0.00001 0.00000 -0.00002 -0.00002 1.92616 A43 2.10967 0.00001 0.00000 0.00001 0.00001 2.10968 A44 2.24714 0.00000 0.00000 0.00001 0.00001 2.24715 A45 1.99265 0.00002 0.00000 0.00004 0.00004 1.99269 A46 2.08189 -0.00001 0.00000 -0.00002 -0.00002 2.08187 A47 2.20859 -0.00001 0.00000 -0.00002 -0.00002 2.20857 A48 2.11355 -0.00002 0.00000 -0.00005 -0.00005 2.11350 A49 2.09078 -0.00003 0.00000 -0.00006 -0.00006 2.09072 A50 2.07885 0.00005 0.00000 0.00011 0.00011 2.07896 A51 2.10662 0.00001 0.00000 0.00001 0.00001 2.10663 A52 2.10020 0.00001 0.00000 0.00001 0.00001 2.10021 A53 2.07623 -0.00001 0.00000 -0.00003 -0.00003 2.07620 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08819 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09518 0.00002 0.00000 0.00006 0.00006 2.09523 A57 2.09190 -0.00002 0.00000 -0.00005 -0.00005 2.09185 A58 2.09357 -0.00002 0.00000 -0.00004 -0.00004 2.09354 A59 2.09770 0.00004 0.00000 0.00009 0.00009 2.09779 A60 2.08849 -0.00005 0.00000 -0.00011 -0.00011 2.08838 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09973 A63 2.10635 0.00000 0.00000 0.00001 0.00001 2.10637 A64 2.08511 0.00001 0.00000 0.00001 0.00001 2.08512 A65 2.09171 -0.00001 0.00000 -0.00002 -0.00002 2.09169 A66 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A67 2.13987 0.00000 0.00000 0.00000 0.00000 2.13987 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 A69 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A70 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A79 2.11864 0.00000 0.00000 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0.00001 3.06833 D32 -1.09899 0.00000 0.00000 0.00000 0.00000 -1.09899 D33 3.07064 0.00000 0.00000 0.00000 0.00000 3.07065 D34 -1.08981 0.00001 0.00000 0.00003 0.00003 -1.08978 D35 1.02606 0.00001 0.00000 0.00001 0.00001 1.02608 D36 -1.11719 0.00000 0.00000 -0.00001 -0.00001 -1.11720 D37 1.00554 0.00001 0.00000 0.00002 0.00002 1.00556 D38 3.12141 0.00000 0.00000 0.00000 0.00000 3.12142 D39 -1.03932 -0.00001 0.00000 -0.00003 -0.00003 -1.03935 D40 1.09230 0.00000 0.00000 -0.00001 -0.00001 1.09229 D41 -3.12761 -0.00001 0.00000 -0.00003 -0.00003 -3.12764 D42 3.13037 -0.00002 0.00000 -0.00005 -0.00005 3.13031 D43 -1.02120 -0.00001 0.00000 -0.00003 -0.00003 -1.02123 D44 1.04208 -0.00002 0.00000 -0.00005 -0.00005 1.04202 D45 1.02570 -0.00001 0.00000 -0.00002 -0.00002 1.02568 D46 -3.12586 0.00000 0.00000 0.00000 0.00000 -3.12586 D47 -1.06259 -0.00001 0.00000 -0.00002 -0.00002 -1.06261 D48 -0.02683 -0.00003 0.00000 -0.00006 -0.00006 -0.02688 D49 -3.13772 -0.00001 0.00000 -0.00002 -0.00002 -3.13774 D50 2.04594 -0.00003 0.00000 -0.00006 -0.00006 2.04588 D51 -1.06495 -0.00001 0.00000 -0.00002 -0.00002 -1.06498 D52 -2.12843 -0.00004 0.00000 -0.00008 -0.00008 -2.12851 D53 1.04385 -0.00002 0.00000 -0.00004 -0.00004 1.04381 D54 1.00572 0.00000 0.00000 0.00001 0.00001 1.00573 D55 3.10253 0.00001 0.00000 0.00001 0.00001 3.10254 D56 -1.08955 0.00001 0.00000 0.00002 0.00002 -1.08953 D57 -1.13327 0.00000 0.00000 -0.00001 -0.00001 -1.13328 D58 0.96354 0.00000 0.00000 0.00000 0.00000 0.96353 D59 3.05464 0.00000 0.00000 0.00000 0.00000 3.05464 D60 3.08340 -0.00001 0.00000 -0.00001 -0.00001 3.08339 D61 -1.10298 0.00000 0.00000 -0.00001 -0.00001 -1.10298 D62 0.98812 0.00000 0.00000 0.00000 0.00000 0.98812 D63 2.37810 -0.00007 0.00000 -0.00016 -0.00016 2.37794 D64 -0.78364 0.00000 0.00000 0.00001 0.00001 -0.78363 D65 -1.75623 -0.00007 0.00000 -0.00015 -0.00015 -1.75638 D66 1.36521 0.00001 0.00000 0.00002 0.00002 1.36523 D67 0.31806 -0.00006 0.00000 -0.00013 -0.00013 0.31792 D68 -2.84369 0.00002 0.00000 0.00004 0.00004 -2.84365 D69 -0.01420 -0.00001 0.00000 -0.00002 -0.00002 -0.01423 D70 3.13875 -0.00003 0.00000 -0.00006 -0.00006 3.13869 D71 3.10550 -0.00001 0.00000 -0.00002 -0.00002 3.10548 D72 -0.02474 -0.00003 0.00000 -0.00006 -0.00006 -0.02479 D73 2.84727 -0.00007 0.00000 -0.00015 -0.00015 2.84712 D74 -0.29263 -0.00007 0.00000 -0.00016 -0.00016 -0.29279 D75 -0.30621 -0.00005 0.00000 -0.00011 -0.00011 -0.30632 D76 2.83708 -0.00005 0.00000 -0.00012 -0.00012 2.83696 D77 3.13091 0.00002 0.00000 0.00005 0.00005 3.13096 D78 -0.02877 0.00000 0.00000 0.00000 0.00000 -0.02877 D79 -0.01236 0.00002 0.00000 0.00005 0.00005 -0.01231 D80 3.11114 0.00000 0.00000 0.00001 0.00001 3.11115 D81 -3.13569 0.00001 0.00000 0.00003 0.00003 -3.13566 D82 0.00126 -0.00004 0.00000 -0.00009 -0.00009 0.00117 D83 0.00756 0.00001 0.00000 0.00002 0.00002 0.00758 D84 -3.13868 -0.00004 0.00000 -0.00010 -0.00010 -3.13877 D85 0.00852 -0.00004 0.00000 -0.00009 -0.00009 0.00843 D86 3.13971 -0.00001 0.00000 -0.00002 -0.00002 3.13969 D87 -3.11523 -0.00002 0.00000 -0.00005 -0.00005 -3.11527 D88 0.01596 0.00001 0.00000 0.00002 0.00002 0.01599 D89 3.13759 0.00004 0.00000 0.00009 0.00009 3.13768 D90 0.00020 0.00002 0.00000 0.00005 0.00005 0.00025 D91 0.00637 0.00001 0.00000 0.00002 0.00002 0.00639 D92 -3.13102 -0.00001 0.00000 -0.00002 -0.00002 -3.13104 D93 3.14087 0.00000 0.00000 -0.00001 -0.00001 3.14086 D94 0.00113 0.00002 0.00000 0.00005 0.00005 0.00117 D95 -0.00493 0.00001 0.00000 0.00003 0.00003 -0.00490 D96 3.13852 0.00004 0.00000 0.00008 0.00008 3.13860 D97 0.00099 -0.00003 0.00000 -0.00006 -0.00006 0.00092 D98 -3.13595 0.00002 0.00000 0.00005 0.00005 -3.13589 D99 3.14072 -0.00005 0.00000 -0.00012 -0.00012 3.14061 D100 0.00379 0.00000 0.00000 0.00000 0.00000 0.00379 D101 -3.11139 0.00003 0.00000 0.00007 0.00007 -3.11132 D102 0.02538 0.00000 0.00000 0.00001 0.00001 0.02538 D103 0.00116 0.00002 0.00000 0.00004 0.00004 0.00119 D104 3.13792 -0.00001 0.00000 -0.00003 -0.00003 3.13789 D105 -0.02140 -0.00002 0.00000 -0.00005 -0.00005 -0.02145 D106 3.11010 -0.00003 0.00000 -0.00006 -0.00006 3.11004 D107 -3.13321 -0.00001 0.00000 -0.00002 -0.00002 -3.13323 D108 -0.00171 -0.00001 0.00000 -0.00003 -0.00003 -0.00174 D109 3.14037 -0.00003 0.00000 -0.00006 -0.00006 3.14031 D110 0.00016 -0.00001 0.00000 -0.00002 -0.00002 0.00014 D111 0.00365 0.00000 0.00000 0.00001 0.00001 0.00365 D112 -3.13657 0.00002 0.00000 0.00004 0.00004 -3.13652 D113 -3.14121 0.00002 0.00000 0.00003 0.00003 -3.14117 D114 -0.00007 0.00001 0.00000 0.00002 0.00002 -0.00005 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.14014 -0.00001 0.00000 -0.00001 -0.00001 3.14012 D117 0.00047 0.00001 0.00000 0.00001 0.00001 0.00048 D118 3.14111 0.00000 0.00000 0.00001 0.00001 3.14112 D119 -3.14066 0.00001 0.00000 0.00002 0.00002 -3.14063 D120 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 D121 3.13258 0.00000 0.00000 -0.00001 -0.00001 3.13257 D122 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D123 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00809 D124 -3.13976 0.00000 0.00000 0.00001 0.00001 -3.13975 Item Value Threshold Converged? Maximum Force 0.022336 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032755 0.000006 NO RMS Displacement 0.003129 0.000004 NO Predicted change in Energy=-6.532457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994416 7.920123 6.673056 2 9 0 -2.008611 10.818615 2.840922 3 9 0 2.395605 9.465043 -0.012758 4 8 0 1.073491 8.393992 4.463443 5 7 0 1.124147 11.164408 5.086888 6 7 0 2.152293 10.897777 5.923764 7 7 0 2.718809 12.532342 4.467079 8 7 0 -0.509429 7.363586 6.487973 9 7 0 3.776758 4.296184 11.975143 10 6 0 3.079544 11.742780 5.513306 11 6 0 1.482517 12.133937 4.226871 12 6 0 -0.101035 10.396573 5.143825 13 6 0 -0.063926 9.170243 4.190688 14 6 0 -1.364582 8.320982 4.371848 15 6 0 -1.374449 7.105252 3.433865 16 6 0 -1.497484 7.861159 5.800240 17 6 0 -2.210709 7.229696 8.037369 18 6 0 -0.890525 7.008024 7.765388 19 6 0 2.997607 4.751260 11.273884 20 6 0 0.110361 6.432194 8.682776 21 6 0 -0.118643 6.381311 10.063199 22 6 0 0.821909 5.827152 10.916309 23 6 0 2.018050 5.321937 10.393703 24 6 0 2.263059 5.376340 9.017314 25 6 0 1.312415 5.928000 8.172766 26 6 0 0.058790 9.654518 2.748555 27 6 0 1.180637 9.325094 1.990084 28 6 0 1.301697 9.798297 0.693662 29 6 0 0.340467 10.600858 0.101862 30 6 0 -0.784277 10.936084 0.847361 31 6 0 -0.903662 10.461810 2.142325 32 1 0 4.048368 11.795886 5.989311 33 1 0 0.820021 12.513888 3.462531 34 1 0 0.913688 7.955003 5.317814 35 1 0 -2.219340 8.958915 4.136299 36 1 0 -2.760369 7.012379 8.940964 37 1 0 -1.030602 6.791735 10.482561 38 1 0 0.638775 5.792681 11.984051 39 1 0 3.191467 4.986852 8.615608 40 1 0 1.496698 5.966881 7.105740 41 1 0 1.954432 8.704017 2.420696 42 1 0 0.469975 10.953392 -0.914105 43 1 0 -1.568050 11.560996 0.436304 44 1 0 -0.939642 11.048783 4.897949 45 1 0 -0.209273 10.061170 6.175651 46 1 0 -0.494203 6.484588 3.613721 47 1 0 -2.270222 6.503004 3.601999 48 1 0 -1.367495 7.427267 2.390156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904928 0.000000 3 F 8.725778 5.419665 0.000000 4 O 4.653473 4.243905 4.788685 0.000000 5 N 5.477580 3.870157 5.523661 2.840151 0.000000 6 N 5.993036 5.179122 6.111810 3.092780 1.352234 7 N 7.666801 5.284860 5.438908 4.453428 2.190514 8 N 2.553263 5.242686 7.423937 2.768771 4.367821 9 N 9.332409 12.627216 13.127621 8.973589 10.082505 10 C 7.269850 5.821086 6.016082 4.042381 2.083248 11 C 6.616871 3.979812 5.092266 3.769676 1.344635 12 C 4.104023 3.019988 5.804421 2.419248 1.447026 13 C 4.038901 2.884579 4.879052 1.403809 2.488250 14 C 2.848264 2.999446 5.888348 2.440885 3.845793 15 C 3.712232 3.813503 5.626822 2.951829 5.045019 16 C 1.733809 4.214897 7.177710 2.946328 4.277064 17 C 1.718207 6.318564 9.540411 4.991443 5.942101 18 C 2.539975 6.326222 8.794040 4.084251 5.339363 19 C 8.192293 11.532124 12.246242 7.959512 9.105891 20 C 3.986546 7.606444 9.488562 4.751741 6.029264 21 C 4.704369 8.684638 10.833086 6.068718 7.013290 22 C 6.078656 9.906484 11.625629 6.949204 7.909476 23 C 6.761553 10.172117 11.207243 6.745198 7.943288 24 C 6.293442 9.274338 9.913488 5.590978 7.088519 25 C 4.976593 7.960898 8.982581 4.460636 6.080959 26 C 5.266108 2.374405 3.622355 2.357835 2.980362 27 C 6.429249 3.622960 2.346723 2.644983 3.602285 28 C 7.598505 4.075527 1.344143 4.029318 4.604152 29 C 7.841452 3.614974 2.350916 4.942770 5.077620 30 C 6.922388 2.342452 3.607688 4.794746 4.654869 31 C 5.599907 1.355087 4.064860 3.684100 3.643639 32 H 8.067828 6.895971 6.647502 4.769806 3.124772 33 H 6.779386 3.355817 4.884215 4.247307 2.133570 34 H 4.136565 4.782792 5.735093 0.973754 3.224578 35 H 2.848678 2.276158 6.226440 3.356918 4.116640 36 H 2.454014 7.229321 10.619264 6.054382 6.868968 37 H 4.431946 8.692923 11.359453 6.574512 7.271623 38 H 6.777371 10.764083 12.668706 7.969651 8.755679 39 H 7.116371 9.715826 9.753783 5.773638 7.408635 40 H 4.916551 7.349502 7.982366 3.612714 5.588278 41 H 6.571769 4.511521 2.587565 2.246105 3.721757 42 H 8.875119 4.501309 2.595315 5.986049 6.040230 43 H 7.361220 2.554880 4.506133 5.764157 5.388241 44 H 4.142658 2.329600 6.143870 3.359973 2.075642 45 H 3.548030 3.864164 6.740709 2.712309 2.044639 46 H 4.203731 4.655581 5.512299 2.612569 5.166236 47 H 3.458912 4.390009 6.603793 3.936793 5.954438 48 H 4.607929 3.480727 4.907896 3.345368 5.238975 6 7 8 9 10 6 N 0.000000 7 N 2.261564 0.000000 8 N 4.460225 6.420402 0.000000 9 N 9.101599 11.194846 7.608507 0.000000 10 C 1.319962 1.359459 5.745263 9.883989 0.000000 11 C 2.203664 1.320925 5.642400 11.257426 2.087682 12 C 2.436595 3.601529 3.342533 9.945799 3.473452 13 C 3.301447 4.373066 2.956349 9.955151 4.271846 14 C 4.627820 5.866745 2.475051 10.022098 5.723799 15 C 5.746369 6.875725 3.184740 10.362394 6.757869 16 C 4.749440 6.432293 1.302616 8.868827 6.008202 17 C 6.079304 8.072495 2.304975 7.743469 7.397675 18 C 5.270721 7.377277 1.379655 6.845410 6.576567 19 C 8.192559 10.341932 6.482939 1.142774 9.059378 20 C 5.632324 7.860528 2.463492 5.370724 6.860314 21 C 6.533800 8.786517 3.728247 4.814293 7.724978 22 C 7.239245 9.494755 4.872705 3.492294 8.323702 23 C 7.147613 9.359801 5.080473 2.578017 8.134634 24 C 6.329976 8.492391 4.246575 3.493819 7.312748 25 C 5.519248 7.702428 2.866801 4.816002 6.633788 26 C 4.001300 4.279123 4.422045 11.298891 4.596700 27 C 4.346410 4.334502 5.189879 11.477420 4.675911 28 C 5.411685 4.870511 6.540798 12.793396 5.492788 29 C 6.104541 5.333128 7.210039 13.875583 6.171731 30 C 5.864706 5.284128 6.682424 13.737497 6.111540 31 C 4.881414 4.776387 5.351548 12.514215 5.373112 32 H 2.099046 2.151112 6.377104 9.599453 1.080750 33 H 3.231784 2.148221 6.119342 12.195799 3.147337 34 H 3.249806 4.993420 1.935021 8.118137 4.367655 35 H 5.105428 6.104434 3.316510 10.915205 6.142005 36 H 6.952271 8.972571 3.347723 7.701817 8.260153 37 H 6.911804 9.121331 4.068829 5.618388 8.130169 38 H 8.067207 10.307980 5.830351 3.476567 9.123134 39 H 6.577609 8.623695 4.885931 3.479376 7.435010 40 H 5.112789 7.180624 2.521302 5.630363 6.196955 41 H 4.138021 4.407723 4.940658 10.678825 4.479308 42 H 7.041998 6.042141 8.284726 14.879043 6.981733 43 H 6.662809 5.963876 7.440539 14.645452 6.885429 44 H 3.261159 3.971254 4.036575 10.859497 4.124821 45 H 2.518006 4.195184 2.732141 9.097120 3.752710 46 H 5.640610 6.901231 3.005693 9.640726 6.635411 47 H 6.653064 7.873481 3.488529 10.561512 7.728411 48 H 6.076160 6.860996 4.187175 11.319849 6.939299 11 12 13 14 15 11 C 0.000000 12 C 2.523267 0.000000 13 C 3.343094 1.553619 0.000000 14 C 4.760842 2.549622 1.563895 0.000000 15 C 5.837704 3.921523 2.560164 1.535549 0.000000 16 C 5.441739 2.968042 2.521794 1.506454 2.487220 17 C 7.225745 4.780422 4.813664 3.916999 4.680498 18 C 6.665390 4.356392 4.258748 3.669428 4.359555 19 C 10.317937 8.890937 8.892248 8.911213 9.280197 20 C 7.365309 5.318380 5.263663 4.932249 5.496247 21 C 8.349800 6.350031 6.501348 6.140535 6.785957 22 C 9.217403 7.419771 7.562734 7.336886 7.902183 23 C 9.204345 7.602872 7.590881 7.529887 7.945351 24 C 8.320019 6.767244 6.565431 6.588706 6.884439 25 C 7.356132 5.580365 5.316333 5.228733 5.573360 26 C 3.218686 2.512669 1.526214 2.537594 3.003761 27 C 3.603324 3.568870 2.532898 3.627559 3.679765 28 C 4.239277 4.704205 3.806385 4.777087 4.682197 29 C 4.546461 5.065377 4.350711 5.132037 5.124690 30 C 4.241968 4.383776 3.849017 4.426909 4.659783 31 C 3.582623 3.107647 2.563024 3.125118 3.627148 32 H 3.131144 4.459873 5.200001 6.632584 7.611787 33 H 1.080499 2.856242 3.534337 4.814541 5.836940 34 H 4.356285 2.649754 1.924305 2.493853 3.083328 35 H 4.877778 2.751215 2.166432 1.092269 2.154836 36 H 8.152001 5.739608 5.873015 4.953533 5.679572 37 H 8.601660 6.508537 6.795545 6.308006 7.064038 38 H 10.054714 8.278396 8.522806 8.267489 8.881531 39 H 8.559343 7.222114 6.904945 7.062825 7.223965 40 H 6.805929 5.101375 4.603760 4.604658 4.798129 41 H 3.905038 3.808558 2.724703 3.869052 3.829361 42 H 5.371085 6.110206 5.433560 6.183565 6.092202 43 H 4.899247 5.066436 4.698243 5.101725 5.373687 44 H 2.737656 1.090456 2.189979 2.810383 4.228952 45 H 3.310025 1.090356 2.180586 2.759836 4.196722 46 H 6.016520 4.218936 2.780427 2.169023 1.091973 47 H 6.795655 4.716193 3.511191 2.172072 1.092419 48 H 5.800761 4.243040 2.824742 2.173899 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431498 0.000000 18 C 2.226667 1.366016 0.000000 19 C 7.735509 6.613942 5.702640 0.000000 20 C 3.596682 2.537701 1.474772 4.227951 0.000000 21 C 4.718472 3.033231 2.503699 3.719387 1.400214 22 C 5.974189 4.410465 3.775605 2.453379 2.420960 23 C 6.317161 5.203293 4.267404 1.435243 2.792708 24 C 5.537650 4.940629 3.764943 2.454057 2.420919 25 C 4.154698 3.758344 2.487037 3.720420 1.399735 26 C 3.866640 6.245153 5.750977 10.264493 6.752852 27 C 4.881877 7.243036 6.558404 10.507630 7.369294 28 C 6.137186 8.536085 7.912065 11.844399 8.750764 29 C 6.584491 8.991413 8.552978 12.887679 9.542683 30 C 5.873230 8.213905 7.956132 12.699098 9.081802 31 C 4.527290 6.848831 6.599064 11.454940 7.748777 32 H 6.802521 8.013781 7.104276 8.868911 7.178569 33 H 5.699438 7.618212 7.194101 11.225752 8.046215 34 H 2.460750 4.205223 3.184740 7.076826 3.779848 35 H 2.120104 4.267156 4.329204 9.791119 5.699322 36 H 3.489908 1.079740 2.208692 6.611314 2.940131 37 H 4.825534 2.750168 2.729365 4.584343 2.161085 38 H 6.861613 5.075517 4.648972 2.674507 3.403912 39 H 6.178527 5.877772 4.633645 2.675727 3.403930 40 H 3.775943 4.025854 2.686624 4.593897 2.150696 41 H 4.903819 7.146260 6.287758 9.751484 6.911977 42 H 7.649524 10.058870 9.630705 13.906921 10.614644 43 H 6.516562 8.772078 8.654714 13.589366 9.855251 44 H 3.359503 5.104605 4.955033 9.788426 6.061379 45 H 2.576910 3.935605 3.508998 8.029396 4.422364 46 H 2.771711 4.803149 4.203260 8.595072 5.105249 47 H 2.697030 4.494900 4.415021 9.469765 5.611282 48 H 3.440033 5.713235 5.412613 10.253572 6.539976 21 22 23 24 25 21 C 0.000000 22 C 1.385469 0.000000 23 C 2.407688 1.399683 0.000000 24 C 2.788609 2.426174 1.399083 0.000000 25 C 2.413950 2.788870 2.407861 1.386115 0.000000 26 C 8.015572 9.052253 9.003235 7.903097 6.699296 27 C 8.690753 9.593840 9.345979 8.133035 7.055719 28 C 10.073798 10.977372 10.707089 9.474234 8.421182 29 C 10.827909 11.830990 11.687741 10.510815 9.376555 30 C 10.301491 11.404592 11.423849 10.341428 9.118036 31 C 8.944662 10.071765 10.150859 9.118969 7.863374 32 H 7.954758 8.385174 8.089059 7.318928 6.832643 33 H 9.058610 10.013553 10.059850 9.158743 8.111886 34 H 5.104988 5.989935 5.823856 4.707080 3.523986 35 H 6.795963 8.063849 8.386786 7.533329 6.160584 36 H 2.938772 4.259046 5.272698 5.283681 4.284108 37 H 1.084427 2.133157 3.385629 3.872789 3.401606 38 H 2.147053 1.083882 2.157130 3.407810 3.872725 39 H 3.872578 3.407951 2.156573 1.083979 2.147721 40 H 3.395239 3.872377 3.390938 2.142467 1.083520 41 H 8.252300 9.040708 8.660909 7.394867 6.419094 42 H 11.905948 12.898096 12.726992 11.530470 10.418037 43 H 11.027558 12.182749 12.285592 11.249938 9.994026 44 H 7.009932 8.160217 8.470420 7.707338 6.482176 45 H 5.353747 6.439261 6.724080 6.011248 4.836021 46 H 6.461229 7.449306 7.323341 6.166808 4.935438 47 H 6.811109 7.969766 8.118586 7.151618 5.835908 48 H 7.844058 8.947018 8.941537 7.829843 6.547388 26 27 28 29 30 26 C 0.000000 27 C 1.393679 0.000000 28 C 2.405842 1.385383 0.000000 29 C 2.824869 2.428754 1.385026 0.000000 30 C 2.442890 2.786035 2.381065 1.390393 0.000000 31 C 1.394829 2.378992 2.720750 2.393883 1.384240 32 H 5.568186 5.506587 6.291141 7.059651 7.108682 33 H 3.043885 3.530800 3.908079 3.896634 3.449979 34 H 3.196919 3.608628 4.993102 5.876673 5.635147 35 H 2.756732 4.037347 4.995400 5.052254 4.097038 36 H 7.298937 8.318348 9.606233 10.031056 9.209061 37 H 8.318482 9.133983 10.502456 11.142179 10.491586 38 H 10.027191 10.613715 11.998222 12.821622 12.349314 39 H 8.125459 8.170762 9.459306 10.589105 10.561513 40 H 5.886536 6.127595 7.472116 8.477318 8.310423 41 H 2.145787 1.081629 2.146196 3.402923 3.867561 42 H 3.907841 3.404513 2.147305 1.083162 2.162454 43 H 3.409952 3.868950 3.377690 2.162441 1.083413 44 H 2.749679 3.990284 4.925784 4.984151 4.055133 45 H 3.461533 4.471311 5.692481 6.122450 5.430173 46 H 3.332081 3.675563 4.767879 5.474807 5.249067 47 H 4.010573 4.740347 5.663567 5.988244 5.426625 48 H 2.668966 3.202309 3.952779 4.269087 3.877132 31 32 33 34 35 31 C 0.000000 32 H 6.411057 0.000000 33 H 2.987483 4.162015 0.000000 34 H 4.435152 5.002950 4.922833 0.000000 35 H 2.822346 7.125042 4.725412 3.495666 0.000000 36 H 7.846492 8.829105 8.549797 5.245422 5.212151 37 H 9.112908 8.427738 9.243844 5.639864 6.810639 38 H 11.001794 9.143343 10.854666 7.013554 8.932025 39 H 9.415341 7.348106 9.425191 4.987348 8.069592 40 H 7.113480 6.460242 7.522909 2.736642 5.619500 41 H 3.366901 5.165194 4.109432 3.168195 4.519805 42 H 3.386782 7.821243 4.659681 6.929937 6.059450 43 H 2.135446 7.901595 3.971012 6.556779 4.570008 44 H 2.817676 5.160375 2.702475 3.630784 2.566182 45 H 4.112227 4.601246 3.799512 2.536309 3.068272 46 H 4.260394 7.381617 6.172723 2.654846 3.061287 47 H 4.435119 8.581284 6.760161 3.897384 2.513874 48 H 3.079774 7.833920 5.639940 3.748796 2.473984 36 37 38 39 40 36 H 0.000000 37 H 2.327509 0.000000 38 H 4.722523 2.457520 0.000000 39 H 6.295472 4.956710 4.302558 0.000000 40 H 4.752235 4.297738 4.956239 2.472327 0.000000 41 H 8.222219 8.806867 10.082886 7.329700 5.445279 42 H 11.094552 12.225183 13.893303 11.568126 9.499335 43 H 9.718065 11.133821 13.095572 11.522733 9.228661 44 H 5.996130 7.022722 8.962748 8.223992 6.052753 45 H 4.842538 5.469301 7.257871 6.577774 4.531953 46 H 5.813226 6.896595 8.474952 6.391107 4.052888 47 H 5.385560 6.997296 8.900877 7.567366 5.172361 48 H 6.710090 8.124309 9.936791 8.092960 5.707281 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950557 2.519193 0.000000 44 H 4.473295 5.981312 4.534704 0.000000 45 H 4.541273 7.177888 6.085710 1.772383 0.000000 46 H 3.513543 6.434365 6.084328 4.762303 4.408697 47 H 4.907915 6.907230 6.008157 4.910604 4.850952 48 H 3.558963 5.169912 4.576622 4.425772 4.754880 46 47 48 46 H 0.000000 47 H 1.776153 0.000000 48 H 1.774371 1.771367 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321786 0.0730220 0.0655258 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9460755522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.9036186111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000216 0.000268 -0.000406 Rot= 1.000000 -0.000002 0.000019 0.000008 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3655 3558. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3655 3558. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390045 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014163 0.000098412 -0.000001692 2 9 -0.000004798 -0.000006157 -0.000004748 3 9 0.000010447 0.000016394 0.000005153 4 8 -0.000024401 -0.000034615 -0.000021931 5 7 0.000036163 -0.000057716 -0.000057858 6 7 -0.000008214 0.000013860 0.000014070 7 7 -0.000001457 0.000010606 0.000010165 8 7 0.000004407 0.000055010 0.000016042 9 7 0.029594868 -0.017265638 0.026618207 10 6 0.000000792 0.000001417 0.000000863 11 6 -0.000009882 0.000017736 0.000020234 12 6 -0.000009823 0.000041007 -0.000001850 13 6 0.000013496 0.000027129 0.000032617 14 6 0.000012195 0.000074646 0.000017751 15 6 0.000006931 0.000015569 -0.000010700 16 6 -0.000065529 -0.000175690 -0.000072898 17 6 0.000014865 -0.000016938 -0.000005628 18 6 -0.000023291 -0.000003762 0.000002287 19 6 -0.029024378 0.016909522 -0.026103511 20 6 0.000063539 -0.000020149 0.000063265 21 6 -0.000079282 0.000003552 -0.000139275 22 6 0.000398260 -0.000085816 -0.000164760 23 6 -0.000666813 0.000385525 -0.000605752 24 6 -0.000072747 0.000023625 0.000428385 25 6 -0.000099620 0.000123288 -0.000031880 26 6 -0.000004901 -0.000020741 -0.000005783 27 6 -0.000016404 -0.000023953 -0.000012915 28 6 -0.000007594 -0.000007871 -0.000002616 29 6 -0.000000564 -0.000000337 -0.000000944 30 6 0.000011153 0.000021314 0.000008979 31 6 -0.000006555 -0.000010971 -0.000003490 32 1 0.000003241 -0.000004661 -0.000003100 33 1 0.000006779 -0.000011417 -0.000010031 34 1 0.000008684 0.000022324 0.000026596 35 1 -0.000007815 -0.000004256 0.000016524 36 1 -0.000000030 -0.000023821 -0.000010009 37 1 -0.000020197 0.000002677 -0.000013471 38 1 -0.000000125 -0.000002617 0.000012436 39 1 -0.000012907 -0.000058380 -0.000010660 40 1 -0.000038950 -0.000044527 -0.000019089 41 1 0.000006879 0.000013874 0.000006229 42 1 0.000003265 0.000008181 0.000003239 43 1 -0.000003642 -0.000004034 -0.000001176 44 1 -0.000006915 -0.000003227 0.000015971 45 1 0.000004227 -0.000002306 0.000000291 46 1 0.000000599 0.000002121 -0.000002134 47 1 -0.000001575 0.000002027 0.000000701 48 1 0.000003456 -0.000000219 -0.000002104 ------------------------------------------------------------------- Cartesian Forces: Max 0.029594868 RMS 0.005064666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043387629 RMS 0.002691564 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312248 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27642 -0.00002 0.00000 -0.00002 -0.00002 3.27640 R2 3.24694 0.00004 0.00000 0.00004 0.00004 3.24698 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54007 R5 2.65281 0.00000 0.00000 -0.00001 -0.00001 2.65281 R6 1.84013 0.00001 0.00000 0.00001 0.00001 1.84014 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56901 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46159 0.00002 0.00000 0.00002 0.00002 2.46161 R14 2.60717 0.00001 0.00000 0.00001 0.00001 2.60718 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 R21 2.95533 -0.00001 0.00000 -0.00001 -0.00001 2.95533 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90177 0.00000 0.00000 0.00000 0.00000 2.90176 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58140 0.00000 0.00000 0.00000 0.00000 2.58139 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78692 0.00006 0.00000 0.00007 0.00007 2.78699 R32 2.71222 0.00085 0.00000 0.00098 0.00098 2.71319 R33 2.64602 -0.00012 0.00000 -0.00013 -0.00013 2.64589 R34 2.64511 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61816 0.00015 0.00000 0.00017 0.00017 2.61833 R36 2.04927 0.00001 0.00000 0.00002 0.00002 2.04929 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04826 R39 2.64388 -0.00030 0.00000 -0.00035 -0.00035 2.64354 R40 2.61938 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04756 0.00001 0.00000 0.00001 0.00001 2.04757 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61583 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56305 -0.00001 0.00000 -0.00001 -0.00001 1.56304 A2 1.86167 -0.00001 0.00000 -0.00001 -0.00001 1.86167 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A5 2.25677 0.00000 0.00000 0.00000 0.00000 2.25677 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95817 0.00002 0.00000 0.00003 0.00003 1.95820 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15111 0.00000 0.00000 0.00000 0.00000 2.15111 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90170 0.00000 0.00000 0.00000 0.00000 1.90170 A17 1.85929 0.00000 0.00000 0.00000 0.00000 1.85929 A18 1.93066 0.00000 0.00000 0.00000 0.00000 1.93066 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A21 1.91413 0.00001 0.00000 0.00001 0.00001 1.91413 A22 1.92951 0.00000 0.00000 0.00000 0.00000 1.92950 A23 1.86910 0.00000 0.00000 0.00000 0.00000 1.86910 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90833 -0.00001 0.00000 -0.00002 -0.00002 1.90831 A26 1.92691 0.00001 0.00000 0.00001 0.00001 1.92693 A27 1.94392 0.00000 0.00000 0.00000 0.00000 1.94392 A28 1.92726 -0.00002 0.00000 -0.00002 -0.00002 1.92724 A29 1.88461 0.00000 0.00000 0.00000 0.00000 1.88461 A30 1.91449 0.00002 0.00000 0.00002 0.00002 1.91451 A31 1.90249 0.00000 0.00000 0.00000 0.00000 1.90249 A32 1.88989 0.00000 0.00000 0.00000 0.00000 1.88989 A33 1.92220 0.00000 0.00000 0.00000 0.00000 1.92220 A34 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A37 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A38 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A39 1.98460 0.00000 0.00000 0.00000 0.00000 1.98460 A40 2.14494 0.00001 0.00000 0.00002 0.00002 2.14495 A41 2.15350 -0.00001 0.00000 -0.00001 -0.00001 2.15349 A42 1.92616 0.00002 0.00000 0.00002 0.00002 1.92617 A43 2.10968 0.00000 0.00000 0.00000 0.00000 2.10967 A44 2.24715 -0.00001 0.00000 -0.00001 -0.00001 2.24713 A45 1.99269 -0.00003 0.00000 -0.00003 -0.00003 1.99265 A46 2.08187 0.00001 0.00000 0.00001 0.00001 2.08188 A47 2.20857 0.00002 0.00000 0.00003 0.00003 2.20859 A48 2.11350 0.00005 0.00000 0.00005 0.00005 2.11355 A49 2.09072 0.00004 0.00000 0.00005 0.00005 2.09077 A50 2.07896 -0.00009 0.00000 -0.00010 -0.00010 2.07886 A51 2.10663 -0.00001 0.00000 -0.00002 -0.00002 2.10662 A52 2.10021 -0.00001 0.00000 -0.00002 -0.00002 2.10020 A53 2.07620 0.00003 0.00000 0.00003 0.00003 2.07623 A54 2.08819 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09523 -0.00005 0.00000 -0.00005 -0.00005 2.09518 A57 2.09185 0.00004 0.00000 0.00005 0.00005 2.09190 A58 2.09354 0.00003 0.00000 0.00003 0.00003 2.09357 A59 2.09779 -0.00007 0.00000 -0.00008 -0.00008 2.09771 A60 2.08838 0.00009 0.00000 0.00011 0.00011 2.08849 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09502 A62 2.09973 -0.00004 0.00000 -0.00005 -0.00005 2.09968 A63 2.10637 -0.00001 0.00000 -0.00001 -0.00001 2.10635 A64 2.08512 -0.00001 0.00000 -0.00001 -0.00001 2.08511 A65 2.09169 0.00002 0.00000 0.00003 0.00003 2.09171 A66 2.09898 0.00000 0.00000 -0.00001 -0.00001 2.09897 A67 2.13987 0.00001 0.00000 0.00001 0.00001 2.13988 A68 2.04396 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A70 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08400 0.00000 0.00000 0.00000 0.00000 2.08401 A82 2.05149 0.00000 0.00000 0.00000 0.00000 2.05149 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14099 0.00002 0.00000 0.00002 0.00002 3.14102 A85 3.14259 -0.00003 0.00000 -0.00004 -0.00004 3.14255 D1 0.00074 -0.00001 0.00000 -0.00001 -0.00001 0.00073 D2 3.12411 0.00006 0.00000 0.00007 0.00007 3.12418 D3 0.00757 0.00001 0.00000 0.00001 0.00001 0.00759 D4 -3.11413 0.00001 0.00000 0.00001 0.00001 -3.11412 D5 1.25182 -0.00002 0.00000 -0.00002 -0.00002 1.25180 D6 -0.86239 -0.00002 0.00000 -0.00002 -0.00002 -0.86241 D7 -2.96236 -0.00003 0.00000 -0.00003 -0.00003 -2.96240 D8 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D9 3.08421 0.00002 0.00000 0.00002 0.00002 3.08423 D10 -0.00687 0.00000 0.00000 0.00000 0.00000 -0.00687 D11 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14122 D12 -3.07860 -0.00002 0.00000 -0.00002 -0.00002 -3.07862 D13 0.07024 -0.00002 0.00000 -0.00002 -0.00002 0.07022 D14 -1.58728 -0.00001 0.00000 -0.00002 -0.00002 -1.58730 D15 2.55430 -0.00002 0.00000 -0.00002 -0.00002 2.55428 D16 0.50999 -0.00001 0.00000 -0.00002 -0.00002 0.50998 D17 1.47753 0.00001 0.00000 0.00001 0.00001 1.47754 D18 -0.66407 0.00000 0.00000 0.00000 0.00000 -0.66407 D19 -2.70838 0.00001 0.00000 0.00001 0.00001 -2.70837 D20 -0.00284 0.00000 0.00000 0.00000 0.00000 -0.00284 D21 3.13177 0.00000 0.00000 0.00000 0.00000 3.13177 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00109 D23 -3.13556 0.00000 0.00000 0.00000 0.00000 -3.13556 D24 0.00471 0.00000 0.00000 0.00000 0.00000 0.00472 D25 3.13872 0.00000 0.00000 0.00001 0.00001 3.13873 D26 -0.00886 0.00001 0.00000 0.00001 0.00001 -0.00885 D27 -3.13213 -0.00006 0.00000 -0.00007 -0.00007 -3.13220 D28 0.01509 0.00000 0.00000 0.00000 0.00000 0.01509 D29 -3.13694 0.00002 0.00000 0.00003 0.00003 -3.13691 D30 0.94557 0.00000 0.00000 0.00000 0.00000 0.94557 D31 3.06833 0.00000 0.00000 0.00000 0.00000 3.06833 D32 -1.09899 0.00000 0.00000 0.00000 0.00000 -1.09899 D33 3.07065 0.00000 0.00000 0.00001 0.00001 3.07065 D34 -1.08978 0.00000 0.00000 0.00001 0.00001 -1.08977 D35 1.02608 0.00001 0.00000 0.00001 0.00001 1.02609 D36 -1.11720 0.00000 0.00000 0.00000 0.00000 -1.11720 D37 1.00556 0.00000 0.00000 0.00000 0.00000 1.00556 D38 3.12142 0.00000 0.00000 0.00000 0.00000 3.12142 D39 -1.03935 -0.00002 0.00000 -0.00002 -0.00002 -1.03937 D40 1.09229 -0.00001 0.00000 -0.00001 -0.00001 1.09228 D41 -3.12764 -0.00002 0.00000 -0.00002 -0.00002 -3.12766 D42 3.13031 -0.00002 0.00000 -0.00003 -0.00003 3.13029 D43 -1.02123 -0.00001 0.00000 -0.00001 -0.00001 -1.02124 D44 1.04202 -0.00002 0.00000 -0.00003 -0.00003 1.04200 D45 1.02568 -0.00001 0.00000 -0.00001 -0.00001 1.02567 D46 -3.12586 0.00000 0.00000 0.00000 0.00000 -3.12586 D47 -1.06261 -0.00001 0.00000 -0.00001 -0.00001 -1.06262 D48 -0.02688 -0.00003 0.00000 -0.00003 -0.00003 -0.02691 D49 -3.13774 -0.00001 0.00000 -0.00001 -0.00001 -3.13776 D50 2.04588 -0.00003 0.00000 -0.00003 -0.00003 2.04585 D51 -1.06498 -0.00001 0.00000 -0.00001 -0.00001 -1.06499 D52 -2.12851 -0.00003 0.00000 -0.00004 -0.00004 -2.12855 D53 1.04381 -0.00001 0.00000 -0.00002 -0.00002 1.04379 D54 1.00573 0.00000 0.00000 0.00000 0.00000 1.00573 D55 3.10254 0.00000 0.00000 0.00000 0.00000 3.10254 D56 -1.08953 0.00000 0.00000 0.00000 0.00000 -1.08953 D57 -1.13328 0.00001 0.00000 0.00001 0.00001 -1.13327 D58 0.96353 0.00001 0.00000 0.00001 0.00001 0.96354 D59 3.05464 0.00001 0.00000 0.00001 0.00001 3.05465 D60 3.08339 0.00000 0.00000 -0.00001 -0.00001 3.08338 D61 -1.10298 0.00000 0.00000 0.00000 0.00000 -1.10299 D62 0.98812 0.00000 0.00000 0.00000 0.00000 0.98812 D63 2.37794 -0.00007 0.00000 -0.00008 -0.00008 2.37786 D64 -0.78363 0.00001 0.00000 0.00001 0.00001 -0.78363 D65 -1.75638 -0.00007 0.00000 -0.00008 -0.00008 -1.75646 D66 1.36523 0.00001 0.00000 0.00001 0.00001 1.36524 D67 0.31792 -0.00006 0.00000 -0.00006 -0.00006 0.31786 D68 -2.84365 0.00002 0.00000 0.00002 0.00002 -2.84363 D69 -0.01423 -0.00001 0.00000 -0.00001 -0.00001 -0.01424 D70 3.13869 -0.00003 0.00000 -0.00004 -0.00004 3.13865 D71 3.10548 -0.00001 0.00000 -0.00001 -0.00001 3.10547 D72 -0.02479 -0.00003 0.00000 -0.00003 -0.00003 -0.02482 D73 2.84712 -0.00008 0.00000 -0.00009 -0.00009 2.84703 D74 -0.29279 -0.00008 0.00000 -0.00009 -0.00009 -0.29288 D75 -0.30632 -0.00005 0.00000 -0.00006 -0.00006 -0.30638 D76 2.83696 -0.00005 0.00000 -0.00006 -0.00006 2.83689 D77 3.13096 0.00003 0.00000 0.00003 0.00003 3.13099 D78 -0.02877 0.00000 0.00000 0.00000 0.00000 -0.02876 D79 -0.01231 0.00003 0.00000 0.00003 0.00003 -0.01228 D80 3.11115 0.00000 0.00000 0.00000 0.00000 3.11116 D81 -3.13566 0.00001 0.00000 0.00001 0.00001 -3.13565 D82 0.00117 -0.00004 0.00000 -0.00005 -0.00005 0.00112 D83 0.00758 0.00001 0.00000 0.00001 0.00001 0.00759 D84 -3.13877 -0.00004 0.00000 -0.00005 -0.00005 -3.13882 D85 0.00843 -0.00004 0.00000 -0.00004 -0.00004 0.00839 D86 3.13969 -0.00001 0.00000 -0.00001 -0.00001 3.13968 D87 -3.11527 -0.00002 0.00000 -0.00002 -0.00002 -3.11529 D88 0.01599 0.00001 0.00000 0.00001 0.00001 0.01600 D89 3.13768 0.00003 0.00000 0.00003 0.00003 3.13771 D90 0.00025 0.00002 0.00000 0.00002 0.00002 0.00027 D91 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D92 -3.13104 -0.00001 0.00000 -0.00001 -0.00001 -3.13105 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00117 0.00002 0.00000 0.00003 0.00003 0.00120 D95 -0.00490 0.00001 0.00000 0.00001 0.00001 -0.00488 D96 3.13860 0.00003 0.00000 0.00004 0.00004 3.13864 D97 0.00092 -0.00003 0.00000 -0.00003 -0.00003 0.00089 D98 -3.13589 0.00002 0.00000 0.00002 0.00002 -3.13587 D99 3.14061 -0.00005 0.00000 -0.00005 -0.00005 3.14055 D100 0.00379 0.00000 0.00000 0.00000 0.00000 0.00379 D101 -3.11132 0.00003 0.00000 0.00004 0.00004 -3.11128 D102 0.02538 0.00000 0.00000 0.00000 0.00000 0.02539 D103 0.00119 0.00002 0.00000 0.00002 0.00002 0.00121 D104 3.13789 -0.00001 0.00000 -0.00001 -0.00001 3.13788 D105 -0.02145 -0.00002 0.00000 -0.00003 -0.00003 -0.02148 D106 3.11004 -0.00003 0.00000 -0.00003 -0.00003 3.11000 D107 -3.13323 -0.00001 0.00000 -0.00001 -0.00001 -3.13323 D108 -0.00174 -0.00001 0.00000 -0.00001 -0.00001 -0.00175 D109 3.14031 -0.00003 0.00000 -0.00003 -0.00003 3.14028 D110 0.00014 -0.00001 0.00000 -0.00001 -0.00001 0.00013 D111 0.00365 0.00000 0.00000 0.00000 0.00000 0.00366 D112 -3.13652 0.00002 0.00000 0.00002 0.00002 -3.13650 D113 -3.14117 0.00001 0.00000 0.00002 0.00002 -3.14116 D114 -0.00005 0.00001 0.00000 0.00001 0.00001 -0.00004 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.14012 -0.00001 0.00000 -0.00001 -0.00001 3.14012 D117 0.00048 0.00001 0.00000 0.00001 0.00001 0.00049 D118 3.14112 0.00000 0.00000 0.00000 0.00000 3.14113 D119 -3.14063 0.00001 0.00000 0.00001 0.00001 -3.14062 D120 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 D121 3.13257 0.00000 0.00000 0.00000 0.00000 3.13256 D122 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D123 -0.00809 0.00000 0.00000 0.00000 0.00000 -0.00809 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.043388 0.000002 NO RMS Force 0.002692 0.000001 NO Maximum Displacement 0.033065 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.123339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994994 7.920613 6.672437 2 9 0 -2.008711 10.818936 2.840300 3 9 0 2.395823 9.465245 -0.012835 4 8 0 1.073064 8.394093 4.463144 5 7 0 1.123864 11.164508 5.086614 6 7 0 2.151896 10.897811 5.923609 7 7 0 2.718683 12.532349 4.467000 8 7 0 -0.510062 7.363810 6.487490 9 7 0 3.794255 4.285626 11.991551 10 6 0 3.079248 11.742758 5.513263 11 6 0 1.482394 12.134020 4.226646 12 6 0 -0.101381 10.396761 5.143421 13 6 0 -0.064264 9.170433 4.190283 14 6 0 -1.364998 8.321270 4.371307 15 6 0 -1.374879 7.105565 3.433294 16 6 0 -1.498046 7.861451 5.799685 17 6 0 -2.211392 7.230148 8.036820 18 6 0 -0.891218 7.008334 7.764919 19 6 0 2.997085 4.751237 11.274033 20 6 0 0.109621 6.432469 8.682395 21 6 0 -0.119312 6.381737 10.062764 22 6 0 0.821304 5.827535 10.915922 23 6 0 2.017237 5.322150 10.393487 24 6 0 2.262153 5.376367 9.017261 25 6 0 1.311574 5.928077 8.172531 26 6 0 0.058642 9.654728 2.748171 27 6 0 1.180566 9.325264 1.989831 28 6 0 1.301828 9.798515 0.693445 29 6 0 0.340723 10.601154 0.101549 30 6 0 -0.784103 10.936410 0.846910 31 6 0 -0.903687 10.462093 2.141841 32 1 0 4.048021 11.795799 5.989379 33 1 0 0.820011 12.514014 3.462229 34 1 0 0.913141 7.955122 5.317510 35 1 0 -2.219685 8.959276 4.135698 36 1 0 -2.761109 7.012920 8.940400 37 1 0 -1.031218 6.792310 10.482118 38 1 0 0.638185 5.793209 11.983680 39 1 0 3.190503 4.986670 8.615602 40 1 0 1.495880 5.966763 7.105496 41 1 0 1.954276 8.704142 2.420528 42 1 0 0.470391 10.953729 -0.914384 43 1 0 -1.567788 11.561379 0.435772 44 1 0 -0.939918 11.049031 4.897466 45 1 0 -0.209750 10.061361 6.175235 46 1 0 -0.494695 6.484830 3.613211 47 1 0 -2.270712 6.503381 3.601338 48 1 0 -1.367809 7.427602 2.389592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904927 0.000000 3 F 8.725805 5.419666 0.000000 4 O 4.653414 4.243916 4.788679 0.000000 5 N 5.477471 3.870190 5.523564 2.840158 0.000000 6 N 5.992907 5.179156 6.111719 3.092804 1.352234 7 N 7.666693 5.284902 5.438776 4.453453 2.190515 8 N 2.553258 5.242694 7.423909 2.768708 4.367777 9 N 9.359488 12.653219 13.148740 8.997849 10.105848 10 C 7.269725 5.821126 6.015970 4.042410 2.083249 11 C 6.616775 3.979851 5.092142 3.769686 1.344635 12 C 4.103925 3.020017 5.804371 2.419251 1.447028 13 C 4.038852 2.884596 4.879051 1.403806 2.488251 14 C 2.848265 2.999447 5.888392 2.440878 3.845791 15 C 3.712294 3.813465 5.626908 2.951833 5.045018 16 C 1.733797 4.214908 7.177726 2.946294 4.277040 17 C 1.718230 6.318568 9.540390 4.991350 5.941956 18 C 2.540009 6.326243 8.794004 4.084170 5.339256 19 C 8.192963 11.532685 12.246500 7.959928 9.106215 20 C 3.986621 7.606478 9.488492 4.751659 6.029140 21 C 4.704466 8.684615 10.832895 6.068532 7.013020 22 C 6.078838 9.906500 11.625394 6.949025 7.909214 23 C 6.761707 10.172195 11.207145 6.745165 7.943183 24 C 6.293566 9.274518 9.913598 5.591116 7.088601 25 C 4.976646 7.960997 8.982615 4.460680 6.080981 26 C 5.266091 2.374408 3.622358 2.357836 2.980344 27 C 6.429242 3.622960 2.346724 2.644980 3.602236 28 C 7.598523 4.075527 1.344145 4.029314 4.604080 29 C 7.841485 3.614973 2.350917 4.942769 5.077554 30 C 6.922416 2.342449 3.607689 4.794747 4.654832 31 C 5.599910 1.355087 4.064862 3.684104 3.643630 32 H 8.067695 6.896010 6.647391 4.769839 3.124773 33 H 6.779310 3.355853 4.884081 4.247307 2.133569 34 H 4.136488 4.782804 5.735103 0.973762 3.224574 35 H 2.848679 2.276160 6.226495 3.356911 4.116627 36 H 2.454030 7.229321 10.619240 6.054283 6.868797 37 H 4.432059 8.692905 11.359280 6.574325 7.271311 38 H 6.777547 10.764079 12.668446 7.969452 8.755356 39 H 7.116479 9.716031 9.753926 5.773818 7.408808 40 H 4.916607 7.349669 7.982475 3.612855 5.588456 41 H 6.571753 4.511522 2.587566 2.246096 3.721694 42 H 8.875164 4.501307 2.595316 5.986047 6.040152 43 H 7.361256 2.554876 4.506134 5.764159 5.388212 44 H 4.142568 2.329633 6.143826 3.359975 2.075647 45 H 3.547901 3.864191 6.740666 2.712314 2.044640 46 H 4.203788 4.655546 5.512365 2.612573 5.166240 47 H 3.459014 4.389970 6.603895 3.936793 5.954435 48 H 4.607989 3.480667 4.908011 3.345383 5.238973 6 7 8 9 10 6 N 0.000000 7 N 2.261564 0.000000 8 N 4.460173 6.420355 0.000000 9 N 9.123500 11.215354 7.635251 0.000000 10 C 1.319962 1.359458 5.745211 9.903952 0.000000 11 C 2.203663 1.320927 5.642357 11.279882 2.087681 12 C 2.436596 3.601534 3.342504 9.970900 3.473456 13 C 3.301457 4.373082 2.956312 9.980446 4.271861 14 C 4.627823 5.866753 2.475051 10.048505 5.723807 15 C 5.746385 6.875739 3.184762 10.388251 6.757890 16 C 4.749411 6.432273 1.302626 8.895740 6.008177 17 C 6.079120 8.072335 2.304954 7.770322 7.397490 18 C 5.270578 7.377154 1.379662 6.872497 6.576422 19 C 8.192787 10.342094 6.483565 1.169233 9.059502 20 C 5.632146 7.860362 2.463537 5.397775 6.860120 21 C 6.533446 8.786172 3.728235 4.840445 7.724590 22 C 7.238879 9.494376 4.872749 3.517513 8.323274 23 C 7.147443 9.359607 5.080593 2.604992 8.134412 24 C 6.330022 8.492430 4.246745 3.519014 7.312768 25 C 5.519243 7.702423 2.866888 4.842135 6.633769 26 C 4.001296 4.279123 4.422017 11.323522 4.596702 27 C 4.346377 4.334462 5.189842 11.500597 4.675879 28 C 5.411625 4.870426 6.540772 12.816058 5.492718 29 C 6.104485 5.333046 7.210026 13.899099 6.171664 30 C 5.864678 5.284088 6.682418 13.762170 6.111508 31 C 4.881414 4.776389 5.351539 12.539386 5.373115 32 H 2.099047 2.151112 6.377049 9.617336 1.080750 33 H 3.231782 2.148222 6.119305 12.218912 3.147336 34 H 3.249813 4.993431 1.934944 8.143024 4.367668 35 H 5.105415 6.104432 3.316511 10.941888 6.141999 36 H 6.952052 8.972375 3.347701 7.727901 8.259927 37 H 6.911393 9.120935 4.068817 5.643319 8.129722 38 H 8.066768 10.307519 5.830383 3.497663 9.122621 39 H 6.577774 8.623849 4.886086 3.500431 7.435160 40 H 5.112969 7.180796 2.521404 5.655289 6.197127 41 H 4.137972 4.407668 4.940610 10.701088 4.479259 42 H 7.041926 6.042032 8.284717 14.902175 6.981644 43 H 6.662786 5.963843 7.440541 14.670519 6.885402 44 H 3.261158 3.971259 4.036559 10.884948 4.124822 45 H 2.518002 4.195183 2.732119 9.122538 3.752707 46 H 5.640636 6.901249 3.005715 9.665826 6.635440 47 H 6.653075 7.873493 3.488567 10.587632 7.728428 48 H 6.076179 6.861012 4.187191 11.345331 6.939323 11 12 13 14 15 11 C 0.000000 12 C 2.523270 0.000000 13 C 3.343100 1.553619 0.000000 14 C 4.760843 2.549618 1.563892 0.000000 15 C 5.837703 3.921518 2.560161 1.535547 0.000000 16 C 5.441720 2.968021 2.521773 1.506452 2.487235 17 C 7.225610 4.780308 4.813597 3.917004 4.680569 18 C 6.665288 4.356321 4.258703 3.669452 4.359628 19 C 10.318209 8.891391 8.892731 8.911820 9.280846 20 C 7.365181 5.318315 5.263626 4.932298 5.496350 21 C 8.349521 6.349856 6.501222 6.140538 6.786033 22 C 9.217115 7.419632 7.562633 7.336936 7.902297 23 C 9.204214 7.602855 7.590894 7.529999 7.945520 24 C 8.320089 6.767369 6.565582 6.588898 6.884679 25 C 7.356148 5.580420 5.316399 5.228835 5.573497 26 C 3.218671 2.512657 1.526216 2.537603 3.003766 27 C 3.603269 3.568841 2.532896 3.627579 3.679803 28 C 4.239186 4.704167 3.806385 4.777121 4.682256 29 C 4.546374 5.065344 4.350715 5.132075 5.124740 30 C 4.241921 4.383758 3.849024 4.426936 4.659804 31 C 3.582615 3.107643 2.563032 3.125132 3.627142 32 H 3.131144 4.459876 5.200017 6.632593 7.611814 33 H 1.080499 2.856244 3.534337 4.814539 5.836926 34 H 4.356285 2.649747 1.924303 2.493849 3.083351 35 H 4.877772 2.751196 2.166428 1.092269 2.154835 36 H 8.151838 5.739476 5.872942 4.953536 5.679651 37 H 8.601340 6.508329 6.795415 6.308022 7.064145 38 H 10.054360 8.278212 8.522683 8.267531 8.881655 39 H 8.559508 7.222300 6.905130 7.063016 7.224177 40 H 6.806102 5.101555 4.603913 4.604793 4.798248 41 H 3.904971 3.808521 2.724695 3.869071 3.829415 42 H 5.370980 6.110167 5.433564 6.183608 6.092265 43 H 4.899209 5.066423 4.698251 5.101751 5.373699 44 H 2.737663 1.090456 2.189979 2.810376 4.228938 45 H 3.310025 1.090356 2.180586 2.759832 4.196725 46 H 6.016521 4.218938 2.780422 2.169021 1.091973 47 H 6.795653 4.716187 3.511187 2.172070 1.092419 48 H 5.800758 4.243032 2.824744 2.173901 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431498 0.000000 18 C 2.226701 1.366013 0.000000 19 C 7.736157 6.614589 5.703268 0.000000 20 C 3.596749 2.537748 1.474809 4.228543 0.000000 21 C 4.718507 3.033323 2.503708 3.719898 1.400144 22 C 5.974285 4.410646 3.775690 2.453709 2.420967 23 C 6.317300 5.203426 4.267516 1.435760 2.792783 24 C 5.537827 4.940686 3.765026 2.454370 2.420924 25 C 4.154792 3.758337 2.487045 3.720916 1.399665 26 C 3.866633 6.245114 5.750948 10.264940 6.752820 27 C 4.881874 7.242995 6.558361 10.507991 7.369234 28 C 6.137198 8.536064 7.912036 11.844735 8.750712 29 C 6.584512 8.991413 8.552969 12.888064 9.542655 30 C 5.873249 8.213911 7.956136 12.699553 9.081798 31 C 4.527298 6.848821 6.599062 11.455428 7.748776 32 H 6.802494 8.013578 7.104115 8.868928 7.178345 33 H 5.699423 7.618105 7.194022 11.226069 8.046116 34 H 2.460708 4.205109 3.184639 7.077278 3.779757 35 H 2.120102 4.267166 4.329232 9.791737 5.699375 36 H 3.489904 1.079737 2.208680 6.611947 2.940167 37 H 4.825575 2.750272 2.729366 4.584794 2.161019 38 H 6.861699 5.075686 4.649037 2.674643 3.403897 39 H 6.178692 5.877810 4.633706 2.675835 3.403913 40 H 3.776053 4.025839 2.686624 4.594325 2.150629 41 H 4.903810 7.146201 6.287696 9.751792 6.911890 42 H 7.649551 10.058880 9.630702 13.907285 10.614618 43 H 6.516586 8.772099 8.654731 13.589849 9.855263 44 H 3.359490 5.104514 4.954987 9.788913 6.061343 45 H 2.576887 3.935459 3.508913 8.029879 4.422297 46 H 2.771726 4.803215 4.203329 8.595701 5.105347 47 H 2.697053 4.495021 4.415132 9.470478 5.611431 48 H 3.440047 5.713301 5.412677 10.254195 6.540066 21 22 23 24 25 21 C 0.000000 22 C 1.385560 0.000000 23 C 2.407685 1.399504 0.000000 24 C 2.788408 2.425801 1.398899 0.000000 25 C 2.413757 2.788668 2.407852 1.386201 0.000000 26 C 8.015448 9.052139 9.003232 7.903248 6.699362 27 C 8.690586 9.593659 9.345928 8.133166 7.055765 28 C 10.073637 10.977187 10.707029 9.474362 8.421230 29 C 10.827785 11.830853 11.687710 10.510957 9.376617 30 C 10.301405 11.404514 11.423858 10.341585 9.118112 31 C 8.944584 10.071704 10.150886 9.119131 7.863454 32 H 7.954319 8.384671 8.088781 7.318913 6.832602 33 H 9.058378 10.013318 10.059751 9.158829 8.111913 34 H 5.104795 5.989764 5.823840 4.707225 3.524032 35 H 6.795983 8.063923 8.386901 7.533509 6.160680 36 H 2.938908 4.259284 5.272831 5.283689 4.284069 37 H 1.084436 2.133264 3.385603 3.872595 3.401436 38 H 2.147111 1.083890 2.156942 3.407443 3.872532 39 H 3.872385 3.407584 2.156379 1.083987 2.147774 40 H 3.395068 3.872181 3.390903 2.142566 1.083526 41 H 8.252097 9.040476 8.660826 7.394982 6.419123 42 H 11.905823 12.897951 12.726953 11.530609 10.418098 43 H 11.027499 12.182704 12.285620 11.250101 9.994111 44 H 7.009803 8.160131 8.470430 7.707470 6.482240 45 H 5.353568 6.439136 6.724079 6.011371 4.836078 46 H 6.461291 7.449395 7.323508 6.167063 4.935583 47 H 6.811266 7.969973 8.118811 7.151870 5.836056 48 H 7.844115 8.947108 8.941688 7.830082 6.547522 26 27 28 29 30 26 C 0.000000 27 C 1.393679 0.000000 28 C 2.405844 1.385384 0.000000 29 C 2.824872 2.428753 1.385025 0.000000 30 C 2.442891 2.786033 2.381064 1.390393 0.000000 31 C 1.394830 2.378991 2.720751 2.393885 1.384240 32 H 5.568192 5.506562 6.291076 7.059588 7.108654 33 H 3.043859 3.530733 3.907973 3.896527 3.449915 34 H 3.196926 3.608636 4.993111 5.876683 5.635156 35 H 2.756748 4.037375 4.995446 5.052308 4.097082 36 H 7.298893 8.318302 9.606210 10.031056 9.209066 37 H 8.318363 9.133827 10.502309 11.142071 10.491514 38 H 10.027055 10.613511 11.998013 12.821461 12.349213 39 H 8.125642 8.170929 9.459467 10.589277 10.561698 40 H 5.886682 6.127722 7.472241 8.477455 8.310572 41 H 2.145786 1.081629 2.146196 3.402922 3.867560 42 H 3.907844 3.404513 2.147305 1.083163 2.162455 43 H 3.409953 3.868948 3.377689 2.162441 1.083413 44 H 2.749667 3.990259 4.925750 4.984120 4.055115 45 H 3.461524 4.471289 5.692449 6.122423 5.430160 46 H 3.332075 3.675585 4.767917 5.474835 5.249070 47 H 4.010582 4.740390 5.663638 5.988310 5.426658 48 H 2.668976 3.202366 3.952860 4.269152 3.877153 31 32 33 34 35 31 C 0.000000 32 H 6.411063 0.000000 33 H 2.987464 4.162015 0.000000 34 H 4.435160 5.002967 4.922828 0.000000 35 H 2.822371 7.125036 4.725407 3.495655 0.000000 36 H 7.846478 8.828856 8.549667 5.245301 5.212159 37 H 9.112837 8.427234 9.243581 5.639666 6.810671 38 H 11.001711 9.142741 10.854372 7.013365 8.932090 39 H 9.415531 7.348239 9.425358 4.987534 8.069775 40 H 7.113634 6.460403 7.523077 2.736796 5.619631 41 H 3.366900 5.165153 4.109358 3.168201 4.519829 42 H 3.386783 7.821155 4.659556 6.929947 6.059511 43 H 2.135446 7.901570 3.970962 6.556788 4.570050 44 H 2.817672 5.160376 2.702486 3.630776 2.566159 45 H 4.112226 4.601242 3.799515 2.536300 3.068248 46 H 4.260379 7.381655 6.172706 2.654881 3.061285 47 H 4.435120 8.581306 6.760150 3.897399 2.513874 48 H 3.079761 7.833953 5.639920 3.748828 2.473986 36 37 38 39 40 36 H 0.000000 37 H 2.327678 0.000000 38 H 4.722758 2.457600 0.000000 39 H 6.295463 4.956525 4.302183 0.000000 40 H 4.752186 4.297596 4.956052 2.472397 0.000000 41 H 8.222154 8.806674 10.082634 7.329856 5.445392 42 H 11.094563 12.225076 13.893134 11.568294 9.499470 43 H 9.718086 11.133777 13.095506 11.522922 9.228814 44 H 5.996019 7.022560 8.962618 8.224180 6.052930 45 H 4.842372 5.469072 7.257696 6.577963 4.532140 46 H 5.813300 6.896687 8.475053 6.391329 4.053003 47 H 5.385694 6.997497 8.901106 7.567570 5.172455 48 H 6.710167 8.124400 9.936890 8.093179 5.707408 41 42 43 44 45 41 H 0.000000 42 H 4.287679 0.000000 43 H 4.950556 2.519193 0.000000 44 H 4.473264 5.981275 4.534692 0.000000 45 H 4.541242 7.177855 6.085701 1.772380 0.000000 46 H 3.513587 6.434404 6.084323 4.762296 4.408711 47 H 4.907972 6.907313 6.008182 4.910590 4.850952 48 H 3.559039 5.169991 4.576628 4.425751 4.754880 46 47 48 46 H 0.000000 47 H 1.776154 0.000000 48 H 1.774370 1.771368 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320322 0.0729711 0.0654750 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.0720383630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.0295913580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000722 -0.000231 0.000346 Rot= 1.000000 0.000000 -0.000013 -0.000020 Ang= 0.00 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 8.66D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1360 731. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3187 1809. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438020 A.U. after 11 cycles NFock= 11 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 0.000022795 0.000072048 0.000043459 2 9 -0.000005106 -0.000007336 -0.000002368 3 9 0.000007004 0.000016397 0.000007193 4 8 -0.000028570 -0.000041104 -0.000011268 5 7 0.000033613 -0.000059317 -0.000056711 6 7 -0.000007106 0.000012093 0.000015476 7 7 -0.000004650 0.000008451 0.000009535 8 7 0.000017119 0.000038810 0.000017611 9 7 -0.015228373 0.008896348 -0.013706053 10 6 0.000000521 0.000000733 0.000001970 11 6 -0.000008717 0.000020959 0.000018049 12 6 -0.000006909 0.000042941 -0.000001544 13 6 0.000017463 0.000034671 0.000029783 14 6 0.000011462 0.000078633 0.000013840 15 6 0.000005926 0.000009530 -0.000007580 16 6 -0.000027714 -0.000186074 -0.000059202 17 6 -0.000013724 -0.000005239 -0.000000715 18 6 0.000014392 -0.000002735 -0.000010685 19 6 0.014924872 -0.008740902 0.013434254 20 6 -0.000033492 0.000026390 -0.000018702 21 6 0.000010181 -0.000064525 0.000064468 22 6 -0.000153823 0.000143254 0.000096070 23 6 0.000339640 -0.000205118 0.000309166 24 6 0.000062772 0.000039125 -0.000215369 25 6 0.000095177 0.000026066 0.000024990 26 6 -0.000007445 -0.000022838 -0.000008517 27 6 -0.000014872 -0.000023640 -0.000011161 28 6 -0.000003838 -0.000008017 -0.000003828 29 6 -0.000001759 -0.000000134 -0.000000326 30 6 0.000011891 0.000020708 0.000008668 31 6 -0.000006365 -0.000010846 -0.000004056 32 1 0.000002995 -0.000004654 -0.000003004 33 1 0.000006913 -0.000011056 -0.000009901 34 1 0.000018136 0.000029832 0.000012397 35 1 -0.000008576 -0.000004573 0.000017427 36 1 -0.000005843 -0.000022249 -0.000006176 37 1 0.000005164 -0.000011984 0.000004533 38 1 0.000000814 -0.000000248 -0.000007348 39 1 -0.000031006 -0.000050116 -0.000006244 40 1 -0.000017955 -0.000053809 -0.000001144 41 1 0.000007216 0.000013556 0.000005240 42 1 0.000003142 0.000008014 0.000003387 43 1 -0.000003540 -0.000004010 -0.000001027 44 1 -0.000006782 -0.000003272 0.000015478 45 1 0.000005187 -0.000000037 0.000001438 46 1 0.000000305 0.000002316 -0.000002429 47 1 -0.000001405 0.000001325 -0.000000534 48 1 0.000002872 0.000001628 0.000001460 ------------------------------------------------------------------- Cartesian Forces: Max 0.015228373 RMS 0.002607419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022336123 RMS 0.001385688 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312808 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27640 0.00001 0.00000 0.00002 0.00002 3.27642 R2 3.24698 -0.00002 0.00000 -0.00004 -0.00004 3.24694 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54007 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65281 0.00000 0.00000 0.00000 0.00000 2.65281 R6 1.84014 -0.00001 0.00000 -0.00001 -0.00001 1.84013 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46161 -0.00001 0.00000 -0.00002 -0.00002 2.46159 R14 2.60718 -0.00001 0.00000 -0.00002 -0.00002 2.60717 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95533 0.00000 0.00000 0.00001 0.00001 2.95534 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90176 0.00000 0.00000 0.00000 0.00000 2.90176 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58139 0.00000 0.00000 0.00000 0.00000 2.58139 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78699 -0.00003 0.00000 -0.00007 -0.00007 2.78691 R32 2.71319 -0.00044 0.00000 -0.00097 -0.00097 2.71222 R33 2.64589 0.00006 0.00000 0.00013 0.00013 2.64602 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61833 -0.00008 0.00000 -0.00017 -0.00017 2.61816 R36 2.04929 -0.00001 0.00000 -0.00001 -0.00001 2.04927 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04826 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64354 0.00016 0.00000 0.00035 0.00035 2.64389 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61938 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04757 0.00000 0.00000 -0.00001 -0.00001 2.04756 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61583 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56304 0.00000 0.00000 0.00001 0.00001 1.56305 A2 1.86167 0.00000 0.00000 0.00001 0.00001 1.86168 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11155 0.00000 0.00000 -0.00001 -0.00001 2.11155 A5 2.25677 0.00000 0.00000 0.00001 0.00001 2.25678 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95820 -0.00001 0.00000 -0.00003 -0.00003 1.95817 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15111 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90170 0.00000 0.00000 0.00001 0.00001 1.90171 A17 1.85929 0.00000 0.00000 -0.00001 -0.00001 1.85929 A18 1.93066 0.00000 0.00000 0.00000 0.00000 1.93066 A19 1.91785 0.00000 0.00000 0.00001 0.00001 1.91785 A20 1.89760 0.00000 0.00000 -0.00001 -0.00001 1.89759 A21 1.91413 0.00000 0.00000 0.00001 0.00001 1.91414 A22 1.92950 0.00001 0.00000 0.00001 0.00001 1.92952 A23 1.86910 0.00000 0.00000 0.00000 0.00000 1.86910 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90831 -0.00001 0.00000 -0.00002 -0.00002 1.90829 A26 1.92693 0.00000 0.00000 0.00000 0.00000 1.92693 A27 1.94392 0.00000 0.00000 0.00000 0.00000 1.94392 A28 1.92724 0.00000 0.00000 0.00001 0.00001 1.92725 A29 1.88461 -0.00001 0.00000 -0.00002 -0.00002 1.88459 A30 1.91451 0.00001 0.00000 0.00001 0.00001 1.91452 A31 1.90249 0.00001 0.00000 0.00001 0.00001 1.90250 A32 1.88989 -0.00001 0.00000 -0.00001 -0.00001 1.88988 A33 1.92220 0.00000 0.00000 0.00000 0.00000 1.92220 A34 1.92594 0.00000 0.00000 0.00001 0.00001 1.92595 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89895 0.00000 0.00000 0.00000 0.00000 1.89896 A37 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A38 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A39 1.98460 0.00000 0.00000 0.00000 0.00000 1.98460 A40 2.14495 -0.00001 0.00000 -0.00001 -0.00001 2.14494 A41 2.15349 0.00001 0.00000 0.00001 0.00001 2.15350 A42 1.92617 -0.00001 0.00000 -0.00002 -0.00002 1.92615 A43 2.10967 0.00001 0.00000 0.00001 0.00001 2.10969 A44 2.24713 0.00000 0.00000 0.00001 0.00001 2.24714 A45 1.99265 0.00002 0.00000 0.00004 0.00004 1.99269 A46 2.08188 -0.00001 0.00000 -0.00002 -0.00002 2.08187 A47 2.20859 -0.00001 0.00000 -0.00002 -0.00002 2.20857 A48 2.11355 -0.00002 0.00000 -0.00005 -0.00005 2.11350 A49 2.09077 -0.00003 0.00000 -0.00006 -0.00006 2.09071 A50 2.07886 0.00005 0.00000 0.00011 0.00011 2.07897 A51 2.10662 0.00001 0.00000 0.00001 0.00001 2.10663 A52 2.10020 0.00001 0.00000 0.00001 0.00001 2.10021 A53 2.07623 -0.00001 0.00000 -0.00003 -0.00003 2.07621 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08819 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09518 0.00002 0.00000 0.00006 0.00006 2.09524 A57 2.09190 -0.00002 0.00000 -0.00005 -0.00005 2.09185 A58 2.09357 -0.00002 0.00000 -0.00004 -0.00004 2.09353 A59 2.09771 0.00004 0.00000 0.00009 0.00009 2.09779 A60 2.08849 -0.00005 0.00000 -0.00011 -0.00011 2.08838 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09973 A63 2.10635 0.00000 0.00000 0.00001 0.00001 2.10636 A64 2.08511 0.00001 0.00000 0.00001 0.00001 2.08512 A65 2.09171 -0.00001 0.00000 -0.00002 -0.00002 2.09169 A66 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A67 2.13988 0.00000 0.00000 0.00000 0.00000 2.13988 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A70 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08401 0.00000 0.00000 0.00000 0.00000 2.08401 A82 2.05149 0.00000 0.00000 0.00000 0.00000 2.05149 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14102 -0.00001 0.00000 -0.00001 -0.00001 3.14100 A85 3.14255 -0.00001 0.00000 -0.00002 -0.00002 3.14253 D1 0.00073 -0.00001 0.00000 -0.00002 -0.00002 0.00071 D2 3.12418 0.00006 0.00000 0.00012 0.00012 3.12430 D3 0.00759 0.00001 0.00000 0.00002 0.00002 0.00761 D4 -3.11412 0.00001 0.00000 0.00002 0.00002 -3.11411 D5 1.25180 -0.00002 0.00000 -0.00004 -0.00004 1.25176 D6 -0.86241 -0.00002 0.00000 -0.00005 -0.00005 -0.86245 D7 -2.96240 -0.00003 0.00000 -0.00006 -0.00006 -2.96246 D8 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D9 3.08423 0.00002 0.00000 0.00003 0.00003 3.08426 D10 -0.00687 0.00000 0.00000 0.00000 0.00000 -0.00687 D11 -3.14122 0.00000 0.00000 -0.00001 -0.00001 -3.14122 D12 -3.07862 -0.00002 0.00000 -0.00004 -0.00004 -3.07866 D13 0.07022 -0.00002 0.00000 -0.00005 -0.00005 0.07017 D14 -1.58730 -0.00001 0.00000 -0.00003 -0.00003 -1.58733 D15 2.55428 -0.00002 0.00000 -0.00004 -0.00004 2.55424 D16 0.50998 -0.00001 0.00000 -0.00003 -0.00003 0.50995 D17 1.47754 0.00001 0.00000 0.00001 0.00001 1.47755 D18 -0.66407 0.00000 0.00000 0.00001 0.00001 -0.66406 D19 -2.70837 0.00001 0.00000 0.00002 0.00002 -2.70836 D20 -0.00284 0.00000 0.00000 0.00001 0.00001 -0.00283 D21 3.13177 0.00000 0.00000 0.00001 0.00001 3.13178 D22 -0.00109 0.00000 0.00000 -0.00001 -0.00001 -0.00109 D23 -3.13556 0.00000 0.00000 -0.00001 -0.00001 -3.13557 D24 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D25 3.13873 0.00000 0.00000 0.00001 0.00001 3.13874 D26 -0.00885 0.00001 0.00000 0.00001 0.00001 -0.00884 D27 -3.13220 -0.00006 0.00000 -0.00013 -0.00013 -3.13233 D28 0.01509 0.00000 0.00000 0.00000 0.00000 0.01509 D29 -3.13691 0.00002 0.00000 0.00004 0.00004 -3.13687 D30 0.94557 0.00000 0.00000 -0.00001 -0.00001 0.94556 D31 3.06833 0.00000 0.00000 0.00001 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-3.13778 D50 2.04585 -0.00003 0.00000 -0.00006 -0.00006 2.04579 D51 -1.06499 -0.00001 0.00000 -0.00002 -0.00002 -1.06502 D52 -2.12855 -0.00003 0.00000 -0.00007 -0.00007 -2.12862 D53 1.04379 -0.00002 0.00000 -0.00004 -0.00004 1.04376 D54 1.00573 0.00000 0.00000 0.00001 0.00001 1.00573 D55 3.10254 0.00000 0.00000 0.00001 0.00001 3.10255 D56 -1.08953 0.00001 0.00000 0.00001 0.00001 -1.08952 D57 -1.13327 0.00000 0.00000 -0.00001 -0.00001 -1.13328 D58 0.96354 0.00000 0.00000 0.00000 0.00000 0.96354 D59 3.05465 0.00000 0.00000 0.00000 0.00000 3.05465 D60 3.08338 0.00000 0.00000 -0.00001 -0.00001 3.08337 D61 -1.10299 0.00000 0.00000 0.00000 0.00000 -1.10299 D62 0.98812 0.00000 0.00000 0.00000 0.00000 0.98812 D63 2.37786 -0.00007 0.00000 -0.00015 -0.00015 2.37771 D64 -0.78363 0.00000 0.00000 0.00000 0.00000 -0.78362 D65 -1.75646 -0.00006 0.00000 -0.00014 -0.00014 -1.75660 D66 1.36524 0.00001 0.00000 0.00001 0.00001 1.36525 D67 0.31786 -0.00006 0.00000 -0.00013 -0.00013 0.31773 D68 -2.84363 0.00001 0.00000 0.00003 0.00003 -2.84360 D69 -0.01424 -0.00001 0.00000 -0.00002 -0.00002 -0.01426 D70 3.13865 -0.00002 0.00000 -0.00006 -0.00006 3.13860 D71 3.10547 -0.00001 0.00000 -0.00002 -0.00002 3.10545 D72 -0.02482 -0.00002 0.00000 -0.00005 -0.00005 -0.02488 D73 2.84703 -0.00007 0.00000 -0.00015 -0.00015 2.84688 D74 -0.29288 -0.00007 0.00000 -0.00016 -0.00016 -0.29304 D75 -0.30638 -0.00005 0.00000 -0.00011 -0.00011 -0.30650 D76 2.83689 -0.00005 0.00000 -0.00012 -0.00012 2.83678 D77 3.13099 0.00002 0.00000 0.00005 0.00005 3.13104 D78 -0.02876 0.00000 0.00000 0.00000 0.00000 -0.02876 D79 -0.01228 0.00002 0.00000 0.00005 0.00005 -0.01222 D80 3.11116 0.00000 0.00000 0.00001 0.00001 3.11116 D81 -3.13565 0.00001 0.00000 0.00002 0.00002 -3.13563 D82 0.00112 -0.00004 0.00000 -0.00008 -0.00008 0.00104 D83 0.00759 0.00001 0.00000 0.00002 0.00002 0.00761 D84 -3.13882 -0.00004 0.00000 -0.00009 -0.00009 -3.13890 D85 0.00839 -0.00004 0.00000 -0.00008 -0.00008 0.00830 D86 3.13968 -0.00001 0.00000 -0.00002 -0.00002 3.13965 D87 -3.11529 -0.00002 0.00000 -0.00004 -0.00004 -3.11533 D88 0.01600 0.00001 0.00000 0.00002 0.00002 0.01602 D89 3.13771 0.00003 0.00000 0.00008 0.00008 3.13779 D90 0.00027 0.00002 0.00000 0.00005 0.00005 0.00031 D91 0.00639 0.00001 0.00000 0.00002 0.00002 0.00641 D92 -3.13105 -0.00001 0.00000 -0.00002 -0.00002 -3.13106 D93 3.14086 0.00000 0.00000 -0.00001 -0.00001 3.14086 D94 0.00120 0.00002 0.00000 0.00004 0.00004 0.00124 D95 -0.00488 0.00001 0.00000 0.00003 0.00003 -0.00486 D96 3.13864 0.00003 0.00000 0.00007 0.00007 3.13871 D97 0.00089 -0.00003 0.00000 -0.00006 -0.00006 0.00083 D98 -3.13587 0.00002 0.00000 0.00005 0.00005 -3.13582 D99 3.14055 -0.00005 0.00000 -0.00011 -0.00011 3.14044 D100 0.00379 0.00000 0.00000 0.00000 0.00000 0.00379 D101 -3.11128 0.00003 0.00000 0.00007 0.00007 -3.11121 D102 0.02539 0.00000 0.00000 0.00001 0.00001 0.02539 D103 0.00121 0.00002 0.00000 0.00003 0.00003 0.00125 D104 3.13788 -0.00001 0.00000 -0.00003 -0.00003 3.13785 D105 -0.02148 -0.00002 0.00000 -0.00005 -0.00005 -0.02153 D106 3.11000 -0.00003 0.00000 -0.00006 -0.00006 3.10995 D107 -3.13323 -0.00001 0.00000 -0.00002 -0.00002 -3.13325 D108 -0.00175 -0.00001 0.00000 -0.00002 -0.00002 -0.00177 D109 3.14028 -0.00002 0.00000 -0.00005 -0.00005 3.14023 D110 0.00013 -0.00001 0.00000 -0.00002 -0.00002 0.00010 D111 0.00366 0.00000 0.00000 0.00001 0.00001 0.00366 D112 -3.13650 0.00002 0.00000 0.00004 0.00004 -3.13646 D113 -3.14116 0.00001 0.00000 0.00003 0.00003 -3.14113 D114 -0.00004 0.00001 0.00000 0.00002 0.00002 -0.00002 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.14012 -0.00001 0.00000 -0.00001 -0.00001 3.14010 D117 0.00049 0.00001 0.00000 0.00001 0.00001 0.00050 D118 3.14113 0.00000 0.00000 0.00001 0.00001 3.14113 D119 -3.14062 0.00001 0.00000 0.00002 0.00002 -3.14060 D120 0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 D121 3.13256 0.00000 0.00000 -0.00001 -0.00001 3.13256 D122 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D123 -0.00809 0.00000 0.00000 0.00000 0.00000 -0.00809 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 Item Value Threshold Converged? Maximum Force 0.022336 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032771 0.000006 NO RMS Displacement 0.003128 0.000004 NO Predicted change in Energy=-6.522078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994408 7.920193 6.673071 2 9 0 -2.008721 10.818398 2.840853 3 9 0 2.395884 9.465486 -0.012540 4 8 0 1.073424 8.393830 4.463401 5 7 0 1.124060 11.164241 5.086932 6 7 0 2.152159 10.897628 5.923870 7 7 0 2.718711 12.532249 4.467264 8 7 0 -0.509500 7.363347 6.487850 9 7 0 3.776913 4.296446 11.975097 10 6 0 3.079409 11.742670 5.513490 11 6 0 1.482451 12.133804 4.226963 12 6 0 -0.101121 10.396400 5.143822 13 6 0 -0.063986 9.170089 4.190659 14 6 0 -1.364654 8.320833 4.371764 15 6 0 -1.374546 7.105180 3.433687 16 6 0 -1.497555 7.860948 5.800136 17 6 0 -2.210679 7.229797 8.037388 18 6 0 -0.890538 7.007967 7.765331 19 6 0 2.997722 4.751457 11.273842 20 6 0 0.110381 6.432211 8.682728 21 6 0 -0.118410 6.381770 10.063201 22 6 0 0.822214 5.827758 10.916327 23 6 0 2.018146 5.322107 10.393663 24 6 0 2.262912 5.376002 9.017211 25 6 0 1.312253 5.927635 8.172663 26 6 0 0.058770 9.654449 2.748556 27 6 0 1.180695 9.325160 1.990140 28 6 0 1.301857 9.798535 0.693791 29 6 0 0.340637 10.601114 0.101997 30 6 0 -0.784204 10.936170 0.847425 31 6 0 -0.903682 10.461739 2.142323 32 1 0 4.048204 11.795791 5.989553 33 1 0 0.819994 12.513745 3.462583 34 1 0 0.913636 7.954856 5.317783 35 1 0 -2.219391 8.958813 4.136271 36 1 0 -2.760293 7.012614 8.941044 37 1 0 -1.030229 6.792485 10.482586 38 1 0 0.639262 5.793659 11.984112 39 1 0 3.191115 4.986082 8.615450 40 1 0 1.496313 5.966065 7.105581 41 1 0 1.954510 8.704121 2.420770 42 1 0 0.470233 10.953800 -0.913906 43 1 0 -1.567980 11.561076 0.436366 44 1 0 -0.939734 11.048605 4.897950 45 1 0 -0.209378 10.060981 6.175642 46 1 0 -0.494308 6.484490 3.613491 47 1 0 -2.270328 6.502932 3.601771 48 1 0 -1.367581 7.427279 2.390004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904799 0.000000 3 F 8.725856 5.419665 0.000000 4 O 4.653410 4.243914 4.788674 0.000000 5 N 5.477359 3.870244 5.523398 2.840164 0.000000 6 N 5.992793 5.179208 6.111579 3.092837 1.352234 7 N 7.666575 5.284990 5.438557 4.453482 2.190513 8 N 2.553263 5.242673 7.423969 2.768742 4.367824 9 N 9.332407 12.627107 13.127440 8.973460 10.082215 10 C 7.269608 5.821197 6.015795 4.042448 2.083248 11 C 6.616662 3.979934 5.091922 3.769697 1.344635 12 C 4.103817 3.020047 5.804283 2.419259 1.447026 13 C 4.038809 2.884596 4.879047 1.403804 2.488252 14 C 2.848266 2.999390 5.888464 2.440891 3.845794 15 C 3.712385 3.813347 5.627048 2.951862 5.045020 16 C 1.733809 4.214873 7.177786 2.946312 4.277063 17 C 1.718208 6.318451 9.540444 4.991361 5.941846 18 C 2.539972 6.326152 8.794047 4.084178 5.339199 19 C 8.192289 11.532022 12.246089 7.959391 9.105618 20 C 3.986543 7.606361 9.488517 4.751643 6.029047 21 C 4.704369 8.684426 10.832892 6.068493 7.012776 22 C 6.078660 9.906258 11.625388 6.948962 7.908920 23 C 6.761550 10.172011 11.207112 6.745071 7.943005 24 C 6.293434 9.274368 9.913525 5.591006 7.088568 25 C 4.976584 7.960943 8.982661 4.460692 6.081052 26 C 5.266057 2.374408 3.622356 2.357833 2.980321 27 C 6.429249 3.622961 2.346722 2.644977 3.602158 28 C 7.598542 4.075527 1.344143 4.029310 4.603960 29 C 7.841484 3.614973 2.350916 4.942765 5.077444 30 C 6.922374 2.342449 3.607687 4.794743 4.654772 31 C 5.599845 1.355087 4.064860 3.684101 3.643620 32 H 8.067579 6.896082 6.647225 4.769884 3.124772 33 H 6.779204 3.355947 4.883830 4.247300 2.133570 34 H 4.136521 4.782805 5.735104 0.973755 3.224551 35 H 2.848637 2.276081 6.226566 3.356911 4.116593 36 H 2.454020 7.229189 10.619295 6.054290 6.868653 37 H 4.431945 8.692612 11.359175 6.574211 7.270921 38 H 6.777379 10.763782 12.668374 7.969346 8.754957 39 H 7.116356 9.715974 9.753956 5.773808 7.408968 40 H 4.916529 7.349715 7.982658 3.613031 5.588789 41 H 6.571787 4.511522 2.587564 2.246093 3.721593 42 H 8.875174 4.501307 2.595316 5.986043 6.040018 43 H 7.361197 2.554875 4.506133 5.764155 5.388165 44 H 4.142427 2.329673 6.143739 3.359980 2.075651 45 H 3.547788 3.864211 6.740594 2.712331 2.044634 46 H 4.203900 4.655445 5.512499 2.612606 5.166257 47 H 3.459162 4.389838 6.604052 3.936823 5.954441 48 H 4.608057 3.480519 4.908175 3.345400 5.238948 6 7 8 9 10 6 N 0.000000 7 N 2.261564 0.000000 8 N 4.460229 6.420410 0.000000 9 N 9.101251 11.194454 7.608488 0.000000 10 C 1.319962 1.359459 5.745268 9.883578 0.000000 11 C 2.203664 1.320925 5.642406 11.257101 2.087682 12 C 2.436591 3.601532 3.342544 9.945598 3.473452 13 C 3.301471 4.373104 2.956329 9.955017 4.271883 14 C 4.627837 5.866773 2.475053 10.022079 5.723828 15 C 5.746418 6.875763 3.184786 10.362539 6.757929 16 C 4.749437 6.432302 1.302617 8.868812 6.008205 17 C 6.079005 8.072217 2.304977 7.743472 7.397372 18 C 5.270527 7.377102 1.379654 6.845405 6.576373 19 C 8.192227 10.341570 6.482923 1.142774 9.058994 20 C 5.632060 7.860279 2.463484 5.370721 6.860041 21 C 6.533186 8.785907 3.728214 4.814298 7.724323 22 C 7.238574 9.494068 4.872669 3.492299 8.322965 23 C 7.147268 9.359442 5.080456 2.578018 8.134248 24 C 6.330037 8.492446 4.246583 3.493813 7.312810 25 C 5.519360 7.702534 2.866818 4.815998 6.633903 26 C 4.001299 4.279133 4.422036 11.298754 4.596715 27 C 4.346335 4.334404 5.189880 11.477268 4.675838 28 C 5.411538 4.870294 6.540816 12.793231 5.492618 29 C 6.104403 5.332924 7.210061 13.875422 6.171571 30 C 5.864640 5.284044 6.682434 13.737351 6.111474 31 C 4.881420 4.776410 5.351544 12.514082 5.373134 32 H 2.099046 2.151112 6.377109 9.598985 1.080750 33 H 3.231785 2.148221 6.119346 12.195502 3.147337 34 H 3.249798 4.993417 1.935007 8.118014 4.367655 35 H 5.105386 6.104413 3.316499 10.915151 6.141977 36 H 6.951896 8.972211 3.347723 7.701825 8.259762 37 H 6.910983 9.120501 4.068779 5.618399 8.129290 38 H 8.066343 10.307071 5.830306 3.476577 9.122170 39 H 6.578024 8.624108 4.885961 3.479366 7.435462 40 H 5.113403 7.181209 2.521363 5.630359 6.197589 41 H 4.137903 4.407574 4.940663 10.678666 4.479185 42 H 7.041818 6.041866 8.284758 14.878874 6.981514 43 H 6.662755 5.963811 7.440550 14.645309 6.885376 44 H 3.261151 3.971261 4.036584 10.859301 4.124818 45 H 2.517981 4.195167 2.732175 9.096926 3.752685 46 H 5.640694 6.901291 3.005755 9.640919 6.635503 47 H 6.653111 7.873516 3.488593 10.561737 7.728467 48 H 6.076191 6.861014 4.187210 11.319980 6.939343 11 12 13 14 15 11 C 0.000000 12 C 2.523272 0.000000 13 C 3.343111 1.553621 0.000000 14 C 4.760853 2.549621 1.563897 0.000000 15 C 5.837703 3.921518 2.560161 1.535545 0.000000 16 C 5.441747 2.968046 2.521782 1.506453 2.487246 17 C 7.225499 4.780203 4.813559 3.917003 4.680674 18 C 6.665234 4.356257 4.258667 3.669428 4.359685 19 C 10.317636 8.890746 8.892122 8.911198 9.280343 20 C 7.365092 5.318213 5.263559 4.932244 5.496392 21 C 8.349271 6.349634 6.501110 6.140484 6.786137 22 C 9.216818 7.419357 7.562482 7.336833 7.902370 23 C 9.204042 7.602669 7.590751 7.529871 7.945500 24 C 8.320066 6.767288 6.565451 6.588736 6.884540 25 C 7.356225 5.580445 5.316379 5.228772 5.573454 26 C 3.218657 2.512639 1.526216 2.537612 3.003759 27 C 3.603181 3.568797 2.532895 3.627617 3.679863 28 C 4.239033 4.704101 3.806384 4.777172 4.682342 29 C 4.546232 5.065280 4.350714 5.132116 5.124799 30 C 4.241854 4.383718 3.849023 4.426949 4.659801 31 C 3.582618 3.107631 2.563032 3.125121 3.627096 32 H 3.131145 4.459871 5.200041 6.632616 7.611865 33 H 1.080500 2.856250 3.534339 4.814541 5.836901 34 H 4.356266 2.649742 1.924303 2.493892 3.083430 35 H 4.877748 2.751161 2.166419 1.092268 2.154841 36 H 8.151689 5.739347 5.872898 4.953541 5.679775 37 H 8.600935 6.507984 6.795217 6.307918 7.064228 38 H 10.053943 8.277860 8.522484 8.267414 8.881738 39 H 8.559689 7.222365 6.905096 7.062893 7.224022 40 H 6.806442 5.101781 4.604028 4.604761 4.798148 41 H 3.904856 3.808469 2.724694 3.869126 3.829520 42 H 5.370803 6.110090 5.433562 6.183659 6.092343 43 H 4.899160 5.066389 4.698249 5.101753 5.373673 44 H 2.737674 1.090457 2.189982 2.810368 4.228916 45 H 3.310020 1.090357 2.180593 2.759846 4.196748 46 H 6.016533 4.218952 2.780421 2.169018 1.091973 47 H 6.795655 4.716193 3.511191 2.172072 1.092419 48 H 5.800731 4.243008 2.824731 2.173895 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226666 1.366015 0.000000 19 C 7.735496 6.613943 5.702635 0.000000 20 C 3.596677 2.537702 1.474771 4.227948 0.000000 21 C 4.718446 3.033259 2.503699 3.719389 1.400213 22 C 5.974161 4.410493 3.775604 2.453380 2.420957 23 C 6.317148 5.203295 4.267399 1.435244 2.792704 24 C 5.537656 4.940610 3.764938 2.454055 2.420918 25 C 4.154708 3.758321 2.487031 3.720418 1.399735 26 C 3.866643 6.245085 5.750921 10.264369 6.752768 27 C 4.881905 7.243008 6.558370 10.507495 7.369223 28 C 6.137239 8.536085 7.912051 11.844258 8.750707 29 C 6.584546 8.991408 8.552964 12.887541 9.542626 30 C 5.873262 8.213867 7.956100 12.698969 9.081734 31 C 4.527295 6.848758 6.599011 11.454821 7.748698 32 H 6.802522 8.013461 7.104071 8.868476 7.178275 33 H 5.699448 7.618000 7.193966 11.225479 8.046025 34 H 2.460756 4.205152 3.184672 7.076709 3.779751 35 H 2.120094 4.267116 4.329172 9.791069 5.699283 36 H 3.489912 1.079740 2.208689 6.611317 2.940130 37 H 4.825490 2.750218 2.729363 4.584350 2.161083 38 H 6.861577 5.075558 4.648972 2.674510 3.403910 39 H 6.178549 5.877737 4.633638 2.675724 3.403929 40 H 3.775978 4.025801 2.686613 4.593898 2.150695 41 H 4.903856 7.146246 6.287732 9.751344 6.911910 42 H 7.649593 10.058884 9.630704 13.906777 10.614595 43 H 6.516590 8.772034 8.654679 13.589240 9.855184 44 H 3.359504 5.104378 4.954902 9.788239 6.061219 45 H 2.576927 3.935341 3.508845 8.029208 4.422183 46 H 2.771742 4.803362 4.203428 8.595269 5.105443 47 H 2.697071 4.495174 4.415214 9.469989 5.611497 48 H 3.440052 5.713384 5.412720 10.253705 6.540099 21 22 23 24 25 21 C 0.000000 22 C 1.385470 0.000000 23 C 2.407689 1.399683 0.000000 24 C 2.788612 2.426176 1.399084 0.000000 25 C 2.413953 2.788871 2.407861 1.386114 0.000000 26 C 8.015351 9.052010 9.003111 7.903125 6.699350 27 C 8.690542 9.593598 9.345852 8.133066 7.055782 28 C 10.073594 10.977129 10.706961 9.474268 8.421253 29 C 10.827704 11.830747 11.687615 10.510850 9.376624 30 C 10.301280 11.404352 11.423727 10.341460 9.118095 31 C 8.944446 10.071526 10.150740 9.118998 7.863426 32 H 7.954050 8.384362 8.088628 7.318994 6.832763 33 H 9.058138 10.013027 10.059577 9.158781 8.111967 34 H 5.104773 5.989707 5.823733 4.707101 3.524040 35 H 6.795864 8.063747 8.386734 7.533335 6.160601 36 H 2.938834 4.259106 5.272703 5.283643 4.284066 37 H 1.084428 2.133161 3.385633 3.872793 3.401607 38 H 2.147054 1.083882 2.157131 3.407812 3.872727 39 H 3.872581 3.407952 2.156574 1.083979 2.147721 40 H 3.395240 3.872379 3.390940 2.142469 1.083521 41 H 8.252094 9.040467 8.660779 7.394898 6.419161 42 H 11.905748 12.897852 12.726866 11.530507 10.418112 43 H 11.027349 12.182510 12.285472 11.249968 9.994083 44 H 7.009546 8.159814 8.470224 7.707378 6.482246 45 H 5.353316 6.438824 6.723875 6.011303 4.836115 46 H 6.461472 7.449560 7.323544 6.166944 4.935565 47 H 6.811425 7.970094 8.118815 7.151729 5.836001 48 H 7.844199 8.947170 8.941670 7.829948 6.547487 26 27 28 29 30 26 C 0.000000 27 C 1.393679 0.000000 28 C 2.405844 1.385383 0.000000 29 C 2.824871 2.428753 1.385026 0.000000 30 C 2.442890 2.786033 2.381064 1.390393 0.000000 31 C 1.394829 2.378991 2.720751 2.393885 1.384240 32 H 5.568212 5.506535 6.290989 7.059506 7.108628 33 H 3.043825 3.530619 3.907783 3.896342 3.449818 34 H 3.196927 3.608637 4.993113 5.876686 5.635157 35 H 2.756752 4.037409 4.995498 5.052353 4.097099 36 H 7.298857 8.318312 9.606228 10.031045 9.209012 37 H 8.318172 9.133688 10.502165 11.141883 10.491282 38 H 10.026872 10.613393 11.997892 12.821289 12.348987 39 H 8.125618 8.170930 9.459475 10.589272 10.561672 40 H 5.886797 6.127877 7.472396 8.477586 8.310670 41 H 2.145786 1.081629 2.146196 3.402922 3.867559 42 H 3.907843 3.404513 2.147306 1.083162 2.162454 43 H 3.409951 3.868947 3.377689 2.162441 1.083413 44 H 2.749650 3.990218 4.925684 4.984051 4.055069 45 H 3.461515 4.471259 5.692398 6.122371 5.430127 46 H 3.332064 3.675636 4.767992 5.474880 5.249059 47 H 4.010577 4.740451 5.663731 5.988376 5.426655 48 H 2.668956 3.202429 3.952961 4.269217 3.877138 31 32 33 34 35 31 C 0.000000 32 H 6.411087 0.000000 33 H 2.987452 4.162015 0.000000 34 H 4.435161 5.002956 4.922805 0.000000 35 H 2.822359 7.125015 4.725385 3.495677 0.000000 36 H 7.846406 8.828687 8.549528 5.245340 5.212111 37 H 9.112598 8.426796 9.243191 5.639584 6.810492 38 H 11.001475 9.142276 10.853970 7.013273 8.931892 39 H 9.415495 7.348610 9.425494 4.987497 8.069647 40 H 7.113719 6.460911 7.523361 2.736974 5.619591 41 H 3.366900 5.165093 4.109226 3.168202 4.519874 42 H 3.386783 7.821033 4.659337 6.929951 6.059566 43 H 2.135445 7.901551 3.970893 6.556789 4.570056 44 H 2.817658 5.160368 2.702509 3.630775 2.566108 45 H 4.112217 4.601217 3.799519 2.536306 3.068218 46 H 4.260333 7.381734 6.172688 2.654975 3.061288 47 H 4.435072 8.581357 6.760128 3.897487 2.513888 48 H 3.079691 7.833988 5.639862 3.748890 2.473990 36 37 38 39 40 36 H 0.000000 37 H 2.327645 0.000000 38 H 4.722614 2.457526 0.000000 39 H 6.295403 4.956715 4.302560 0.000000 40 H 4.752145 4.297737 4.956241 2.472331 0.000000 41 H 8.222198 8.806582 10.082568 7.329874 5.445581 42 H 11.094561 12.224891 13.892965 11.568295 9.499606 43 H 9.718008 11.133517 13.095246 11.522888 9.228894 44 H 5.995855 7.022173 8.962219 8.224226 6.053113 45 H 4.842227 5.468696 7.257311 6.578040 4.532385 46 H 5.813470 6.896851 8.475231 6.391178 4.052904 47 H 5.385878 6.997664 8.901260 7.567375 5.172282 48 H 6.710269 8.124448 9.936953 8.093041 5.707338 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950555 2.519193 0.000000 44 H 4.473217 5.981193 4.534651 0.000000 45 H 4.541205 7.177791 6.085670 1.772376 0.000000 46 H 3.513695 6.434469 6.084293 4.762288 4.408752 47 H 4.908080 6.907404 6.008153 4.910571 4.850983 48 H 3.559152 5.170081 4.576587 4.425704 4.754879 46 47 48 46 H 0.000000 47 H 1.776155 0.000000 48 H 1.774367 1.771369 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321792 0.0730243 0.0655272 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9595940327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.9171367426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000236 0.000268 -0.000407 Rot= 1.000000 -0.000002 0.000019 0.000009 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1649 1457. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3035 2469. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390067 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013039 0.000093922 -0.000003276 2 9 -0.000004075 -0.000005160 -0.000004177 3 9 0.000009265 0.000014317 0.000004277 4 8 -0.000023495 -0.000033426 -0.000020696 5 7 0.000035442 -0.000056262 -0.000056235 6 7 -0.000007767 0.000013140 0.000013243 7 7 -0.000000716 0.000009162 0.000008814 8 7 0.000003980 0.000054089 0.000015727 9 7 0.029595180 -0.017265157 0.026617959 10 6 0.000000507 0.000001984 0.000001381 11 6 -0.000010192 0.000018145 0.000020604 12 6 -0.000009622 0.000038335 0.000000452 13 6 0.000011134 0.000030904 0.000029666 14 6 0.000012366 0.000073094 0.000017111 15 6 0.000007811 0.000014620 -0.000010127 16 6 -0.000062784 -0.000165815 -0.000069393 17 6 0.000015059 -0.000015706 -0.000005298 18 6 -0.000023357 -0.000003770 0.000002565 19 6 -0.029023204 0.016912015 -0.026103005 20 6 0.000063007 -0.000022369 0.000062365 21 6 -0.000075293 0.000011820 -0.000138233 22 6 0.000394510 -0.000093557 -0.000165708 23 6 -0.000667250 0.000384646 -0.000605776 24 6 -0.000073636 0.000021828 0.000428136 25 6 -0.000104013 0.000113902 -0.000033007 26 6 -0.000005219 -0.000024392 -0.000006992 27 6 -0.000013926 -0.000019793 -0.000011040 28 6 -0.000006423 -0.000005632 -0.000001723 29 6 -0.000000741 -0.000000734 -0.000001026 30 6 0.000010639 0.000020651 0.000008738 31 6 -0.000006898 -0.000011196 -0.000003643 32 1 0.000003128 -0.000004433 -0.000002892 33 1 0.000006637 -0.000011105 -0.000009749 34 1 0.000007887 0.000020537 0.000025504 35 1 -0.000009059 -0.000006260 0.000015457 36 1 0.000000137 -0.000023403 -0.000009802 37 1 -0.000020100 0.000002873 -0.000013460 38 1 0.000000134 -0.000002126 0.000012498 39 1 -0.000011202 -0.000054737 -0.000010185 40 1 -0.000036759 -0.000039825 -0.000018503 41 1 0.000006206 0.000012687 0.000005692 42 1 0.000003052 0.000007790 0.000003075 43 1 -0.000003468 -0.000003801 -0.000001144 44 1 -0.000006146 -0.000002709 0.000014732 45 1 0.000004519 -0.000002767 0.000000122 46 1 0.000000309 0.000001901 -0.000001763 47 1 -0.000001546 0.000001987 0.000000841 48 1 0.000002944 -0.000000215 -0.000002105 ------------------------------------------------------------------- Cartesian Forces: Max 0.029595180 RMS 0.005064643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043387500 RMS 0.002691551 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312235 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27642 -0.00002 0.00000 -0.00002 -0.00002 3.27640 R2 3.24694 0.00004 0.00000 0.00004 0.00004 3.24699 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65281 0.00000 0.00000 0.00000 0.00000 2.65280 R6 1.84013 0.00001 0.00000 0.00001 0.00001 1.84014 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46159 0.00002 0.00000 0.00002 0.00002 2.46161 R14 2.60717 0.00001 0.00000 0.00001 0.00001 2.60718 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95534 -0.00001 0.00000 -0.00001 -0.00001 2.95533 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90176 0.00000 0.00000 0.00000 0.00000 2.90176 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58139 0.00000 0.00000 0.00000 0.00000 2.58139 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78691 0.00006 0.00000 0.00007 0.00007 2.78698 R32 2.71222 0.00085 0.00000 0.00098 0.00098 2.71319 R33 2.64602 -0.00012 0.00000 -0.00013 -0.00013 2.64589 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61816 0.00015 0.00000 0.00017 0.00017 2.61833 R36 2.04927 0.00001 0.00000 0.00002 0.00002 2.04929 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04826 R39 2.64389 -0.00030 0.00000 -0.00035 -0.00035 2.64354 R40 2.61938 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04756 0.00001 0.00000 0.00001 0.00001 2.04757 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61583 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56305 -0.00001 0.00000 -0.00001 -0.00001 1.56305 A2 1.86168 -0.00001 0.00000 -0.00001 -0.00001 1.86167 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A5 2.25678 0.00000 0.00000 0.00000 0.00000 2.25678 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95817 0.00002 0.00000 0.00003 0.00003 1.95820 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90171 0.00000 0.00000 0.00000 0.00000 1.90171 A17 1.85929 0.00000 0.00000 0.00000 0.00000 1.85929 A18 1.93066 0.00000 0.00000 0.00000 0.00000 1.93066 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91785 A20 1.89759 0.00000 0.00000 0.00000 0.00000 1.89758 A21 1.91414 0.00001 0.00000 0.00001 0.00001 1.91415 A22 1.92952 0.00000 0.00000 0.00000 0.00000 1.92951 A23 1.86910 0.00000 0.00000 0.00000 0.00000 1.86910 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90829 -0.00001 0.00000 -0.00001 -0.00001 1.90827 A26 1.92693 0.00001 0.00000 0.00001 0.00001 1.92694 A27 1.94392 0.00000 0.00000 0.00000 0.00000 1.94392 A28 1.92725 -0.00002 0.00000 -0.00002 -0.00002 1.92723 A29 1.88459 0.00000 0.00000 0.00000 0.00000 1.88459 A30 1.91452 0.00002 0.00000 0.00002 0.00002 1.91454 A31 1.90250 0.00000 0.00000 0.00000 0.00000 1.90250 A32 1.88988 0.00000 0.00000 0.00000 0.00000 1.88988 A33 1.92220 0.00000 0.00000 0.00000 0.00000 1.92220 A34 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89896 0.00000 0.00000 0.00000 0.00000 1.89896 A37 1.89633 0.00000 0.00000 0.00000 0.00000 1.89632 A38 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A39 1.98460 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14494 0.00001 0.00000 0.00002 0.00002 2.14495 A41 2.15350 -0.00001 0.00000 -0.00001 -0.00001 2.15349 A42 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0.00000 0.00000 -0.00810 D124 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.043387 0.000002 NO RMS Force 0.002692 0.000001 NO Maximum Displacement 0.033059 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.119234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994986 7.920682 6.672452 2 9 0 -2.008819 10.818723 2.840231 3 9 0 2.396098 9.465679 -0.012621 4 8 0 1.072997 8.393936 4.463104 5 7 0 1.123778 11.164346 5.086657 6 7 0 2.151764 10.897666 5.923713 7 7 0 2.718587 12.532260 4.467182 8 7 0 -0.510131 7.363577 6.487370 9 7 0 3.794407 4.285881 11.991506 10 6 0 3.079115 11.742652 5.513444 11 6 0 1.482328 12.133891 4.226736 12 6 0 -0.101466 10.396594 5.143418 13 6 0 -0.064323 9.170283 4.190255 14 6 0 -1.365070 8.321125 4.371225 15 6 0 -1.374973 7.105495 3.433121 16 6 0 -1.498115 7.861245 5.799583 17 6 0 -2.211363 7.230248 8.036840 18 6 0 -0.891231 7.008279 7.764864 19 6 0 2.997198 4.751428 11.273990 20 6 0 0.109641 6.432484 8.682347 21 6 0 -0.119083 6.382189 10.062766 22 6 0 0.821604 5.828129 10.915939 23 6 0 2.017331 5.322314 10.393447 24 6 0 2.262007 5.376031 9.017159 25 6 0 1.311413 5.927716 8.172429 26 6 0 0.058622 9.654661 2.748172 27 6 0 1.180623 9.325329 1.989887 28 6 0 1.301986 9.798748 0.693571 29 6 0 0.340890 10.601403 0.101680 30 6 0 -0.784031 10.936493 0.846971 31 6 0 -0.903707 10.462023 2.141838 32 1 0 4.047859 11.795708 5.989617 33 1 0 0.819984 12.513874 3.462280 34 1 0 0.913089 7.954980 5.317482 35 1 0 -2.219737 8.959175 4.135671 36 1 0 -2.761033 7.013150 8.940479 37 1 0 -1.030849 6.793050 10.482144 38 1 0 0.638665 5.794171 11.983740 39 1 0 3.190155 4.985910 8.615445 40 1 0 1.495499 5.965956 7.105339 41 1 0 1.954354 8.704245 2.420602 42 1 0 0.470645 10.954126 -0.914189 43 1 0 -1.567720 11.561456 0.435831 44 1 0 -0.940009 11.048859 4.897467 45 1 0 -0.209854 10.061178 6.175226 46 1 0 -0.494795 6.484736 3.612987 47 1 0 -2.270814 6.503310 3.601116 48 1 0 -1.367892 7.427612 2.389444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904802 0.000000 3 F 8.725881 5.419666 0.000000 4 O 4.653351 4.243925 4.788669 0.000000 5 N 5.477254 3.870277 5.523306 2.840171 0.000000 6 N 5.992669 5.179241 6.111494 3.092860 1.352234 7 N 7.666471 5.285030 5.438433 4.453505 2.190515 8 N 2.553258 5.242682 7.423940 2.768679 4.367780 9 N 9.359486 12.653113 13.148560 8.997723 10.105567 10 C 7.269488 5.821235 6.015689 4.042477 2.083249 11 C 6.616570 3.979971 5.091805 3.769707 1.344634 12 C 4.103722 3.020075 5.804237 2.419262 1.447027 13 C 4.038761 2.884611 4.879046 1.403802 2.488254 14 C 2.848268 2.999391 5.888505 2.440884 3.845791 15 C 3.712444 3.813311 5.627129 2.951864 5.045018 16 C 1.733798 4.214885 7.177800 2.946278 4.277039 17 C 1.718231 6.318458 9.540423 4.991270 5.941706 18 C 2.540006 6.326175 8.794011 4.084098 5.339096 19 C 8.192960 11.532587 12.246350 7.959810 9.105949 20 C 3.986618 7.606397 9.488447 4.751564 6.028929 21 C 4.704466 8.684407 10.832703 6.068310 7.012516 22 C 6.078842 9.906280 11.625155 6.948787 7.908669 23 C 6.761704 10.172092 11.207015 6.745042 7.942908 24 C 6.293558 9.274550 9.913633 5.591145 7.088653 25 C 4.976637 7.961044 8.982693 4.460737 6.081077 26 C 5.266041 2.374410 3.622359 2.357834 2.980305 27 C 6.429243 3.622961 2.346724 2.644973 3.602111 28 C 7.598560 4.075527 1.344144 4.029307 4.603892 29 C 7.841516 3.614972 2.350917 4.942764 5.077383 30 C 6.922403 2.342447 3.607688 4.794744 4.654738 31 C 5.599851 1.355087 4.064862 3.684104 3.643613 32 H 8.067450 6.896120 6.647121 4.769916 3.124773 33 H 6.779131 3.355981 4.883704 4.247300 2.133569 34 H 4.136444 4.782816 5.735113 0.973762 3.224547 35 H 2.848638 2.276086 6.226620 3.356904 4.116582 36 H 2.454036 7.229193 10.619270 6.054192 6.868488 37 H 4.432058 8.692600 11.359005 6.574028 7.270620 38 H 6.777555 10.763784 12.668118 7.969152 8.754648 39 H 7.116465 9.716178 9.754096 5.773987 7.409138 40 H 4.916584 7.349879 7.982762 3.613170 5.588963 41 H 6.571770 4.511523 2.587566 2.246085 3.721533 42 H 8.875219 4.501305 2.595317 5.986041 6.039945 43 H 7.361234 2.554871 4.506134 5.764157 5.388139 44 H 4.142341 2.329706 6.143698 3.359982 2.075656 45 H 3.547664 3.864238 6.740553 2.712335 2.044635 46 H 4.203954 4.655412 5.512560 2.612608 5.166260 47 H 3.459259 4.389803 6.604149 3.936821 5.954439 48 H 4.608114 3.480464 4.908284 3.345414 5.238947 6 7 8 9 10 6 N 0.000000 7 N 2.261563 0.000000 8 N 4.460177 6.420363 0.000000 9 N 9.123162 11.214973 7.635232 0.000000 10 C 1.319962 1.359458 5.745217 9.903553 0.000000 11 C 2.203663 1.320927 5.642363 11.279567 2.087682 12 C 2.436592 3.601537 3.342515 9.970704 3.473455 13 C 3.301480 4.373118 2.956294 9.980316 4.271897 14 C 4.627840 5.866781 2.475053 10.048486 5.723835 15 C 5.746432 6.875776 3.184807 10.388390 6.757948 16 C 4.749408 6.432282 1.302627 8.895725 6.008180 17 C 6.078827 8.072062 2.304956 7.770326 7.397193 18 C 5.270388 7.376982 1.379661 6.872493 6.576232 19 C 8.192464 10.341741 6.483549 1.169233 9.059129 20 C 5.631890 7.860120 2.463529 5.397771 6.859854 21 C 6.532843 8.785573 3.728203 4.840450 7.723947 22 C 7.238222 9.493703 4.872714 3.517518 8.322553 23 C 7.147107 9.359257 5.080576 2.604993 8.134036 24 C 6.330088 8.492489 4.246754 3.519008 7.312834 25 C 5.519359 7.702532 2.866905 4.842131 6.633887 26 C 4.001296 4.279133 4.422008 11.323388 4.596717 27 C 4.346303 4.334366 5.189844 11.500447 4.675808 28 C 5.411481 4.870214 6.540789 12.815896 5.492552 29 C 6.104351 5.332847 7.210048 13.898941 6.171508 30 C 5.864615 5.284007 6.682428 13.762027 6.111445 31 C 4.881421 4.776413 5.351535 12.539257 5.373138 32 H 2.099047 2.151112 6.377054 9.616882 1.080750 33 H 3.231783 2.148222 6.119309 12.218624 3.147337 34 H 3.249805 4.993428 1.934929 8.142904 4.367668 35 H 5.105376 6.104415 3.316500 10.941835 6.141973 36 H 6.951684 8.972023 3.347701 7.727908 8.259545 37 H 6.910585 9.120119 4.068767 5.643330 8.128858 38 H 8.065919 10.306627 5.830339 3.497672 9.121674 39 H 6.578187 8.624260 4.886115 3.500421 7.435610 40 H 5.113578 7.181376 2.521464 5.655286 6.197756 41 H 4.137856 4.407521 4.940615 10.700931 4.479138 42 H 7.041751 6.041764 8.284748 14.902009 6.981430 43 H 6.662735 5.963781 7.440552 14.670379 6.885351 44 H 3.261150 3.971265 4.036569 10.884758 4.124819 45 H 2.517977 4.195167 2.732152 9.122351 3.752682 46 H 5.640717 6.901306 3.005774 9.666012 6.635530 47 H 6.653121 7.873527 3.488628 10.587849 7.728482 48 H 6.076209 6.861031 4.187225 11.345458 6.939367 11 12 13 14 15 11 C 0.000000 12 C 2.523275 0.000000 13 C 3.343117 1.553621 0.000000 14 C 4.760855 2.549617 1.563893 0.000000 15 C 5.837702 3.921513 2.560158 1.535544 0.000000 16 C 5.441727 2.968025 2.521761 1.506452 2.487260 17 C 7.225369 4.780094 4.813495 3.917009 4.680741 18 C 6.665136 4.356189 4.258624 3.669452 4.359754 19 C 10.317916 8.891205 8.892609 8.911806 9.280988 20 C 7.364970 5.318153 5.263526 4.932293 5.496489 21 C 8.349002 6.349467 6.500989 6.140488 6.786208 22 C 9.216542 7.419227 7.562387 7.336883 7.902479 23 C 9.203920 7.602658 7.590767 7.529984 7.945665 24 C 8.320140 6.767416 6.565604 6.588927 6.884776 25 C 7.356244 5.580502 5.316447 5.228874 5.573587 26 C 3.218644 2.512628 1.526218 2.537621 3.003765 27 C 3.603129 3.568770 2.532893 3.627637 3.679900 28 C 4.238947 4.704066 3.806384 4.777205 4.682398 29 C 4.546151 5.065249 4.350718 5.132151 5.124847 30 C 4.241810 4.383702 3.849028 4.426976 4.659821 31 C 3.582612 3.107629 2.563039 3.125135 3.627091 32 H 3.131145 4.459874 5.200057 6.632625 7.611890 33 H 1.080500 2.856252 3.534338 4.814539 5.836888 34 H 4.356267 2.649735 1.924301 2.493886 3.083450 35 H 4.877746 2.751145 2.166415 1.092268 2.154839 36 H 8.151532 5.739221 5.872827 4.953544 5.679849 37 H 8.600626 6.507785 6.795092 6.307935 7.064330 38 H 10.053603 8.277686 8.522367 8.267456 8.881857 39 H 8.559853 7.222551 6.905282 7.063082 7.224230 40 H 6.806611 5.101958 4.604180 4.604895 4.798264 41 H 3.904792 3.808434 2.724687 3.869145 3.829571 42 H 5.370704 6.110054 5.433566 6.183700 6.092403 43 H 4.899126 5.066378 4.698256 5.101778 5.373685 44 H 2.737680 1.090457 2.189982 2.810363 4.228903 45 H 3.310020 1.090357 2.180592 2.759842 4.196749 46 H 6.016533 4.218953 2.780416 2.169016 1.091974 47 H 6.795654 4.716187 3.511187 2.172071 1.092419 48 H 5.800730 4.243002 2.824733 2.173897 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431501 0.000000 18 C 2.226699 1.366012 0.000000 19 C 7.736144 6.614590 5.703264 0.000000 20 C 3.596744 2.537749 1.474808 4.228539 0.000000 21 C 4.718481 3.033351 2.503707 3.719900 1.400143 22 C 5.974258 4.410674 3.775689 2.453710 2.420965 23 C 6.317287 5.203428 4.267511 1.435760 2.792780 24 C 5.537833 4.940666 3.765021 2.454368 2.420923 25 C 4.154802 3.758314 2.487040 3.720914 1.399665 26 C 3.866637 6.245048 5.750893 10.264819 6.752738 27 C 4.881902 7.242967 6.558328 10.507859 7.369164 28 C 6.137250 8.536065 7.912023 11.844596 8.750655 29 C 6.584566 8.991409 8.552956 12.887928 9.542600 30 C 5.873281 8.213874 7.956105 12.699427 9.081732 31 C 4.527303 6.848750 6.599010 11.455312 7.748698 32 H 6.802495 8.013264 7.103914 8.868504 7.178059 33 H 5.699432 7.617898 7.193891 11.225803 8.045931 34 H 2.460714 4.205038 3.184571 7.077164 3.779662 35 H 2.120093 4.267128 4.329200 9.791688 5.699337 36 H 3.489908 1.079737 2.208677 6.611950 2.940166 37 H 4.825531 2.750322 2.729363 4.584801 2.161017 38 H 6.861663 5.075727 4.649038 2.674647 3.403895 39 H 6.178714 5.877775 4.633700 2.675832 3.403912 40 H 3.776088 4.025786 2.686613 4.594326 2.150629 41 H 4.903846 7.146187 6.287670 9.751654 6.911824 42 H 7.649619 10.058894 9.630701 13.907144 10.614570 43 H 6.516613 8.772057 8.654698 13.589726 9.855198 44 H 3.359491 5.104291 4.954860 9.788733 6.061188 45 H 2.576903 3.935201 3.508763 8.029697 4.422122 46 H 2.771756 4.803423 4.203492 8.595891 5.105535 47 H 2.697092 4.495288 4.415319 9.470693 5.611639 48 H 3.440065 5.713447 5.412781 10.254323 6.540185 21 22 23 24 25 21 C 0.000000 22 C 1.385561 0.000000 23 C 2.407686 1.399503 0.000000 24 C 2.788411 2.425803 1.398900 0.000000 25 C 2.413760 2.788670 2.407852 1.386201 0.000000 26 C 8.015232 9.051901 9.003111 7.903276 6.699416 27 C 8.690379 9.593421 9.345803 8.133197 7.055828 28 C 10.073436 10.976948 10.706903 9.474395 8.421300 29 C 10.827584 11.830614 11.687587 10.510992 9.376687 30 C 10.301199 11.404278 11.423740 10.341617 9.118172 31 C 8.944371 10.071471 10.150770 9.119161 7.863507 32 H 7.953624 8.383876 8.088361 7.318984 6.832725 33 H 9.057915 10.012803 10.059485 9.158871 8.111997 34 H 5.104583 5.989540 5.823719 4.707246 3.524087 35 H 6.795885 8.063823 8.386850 7.533516 6.160697 36 H 2.938969 4.259344 5.272837 5.283651 4.284027 37 H 1.084436 2.133268 3.385606 3.872599 3.401438 38 H 2.147112 1.083890 2.156942 3.407445 3.872533 39 H 3.872388 3.407586 2.156380 1.083987 2.147774 40 H 3.395070 3.872183 3.390905 2.142569 1.083527 41 H 8.251893 9.040239 8.660697 7.395013 6.419190 42 H 11.905626 12.897712 12.726829 11.530646 10.418173 43 H 11.027295 12.182471 12.285504 11.250132 9.994168 44 H 7.009425 8.159737 8.470240 7.707512 6.482313 45 H 5.353145 6.438709 6.723881 6.011429 4.836175 46 H 6.461526 7.449641 7.323704 6.167192 4.935704 47 H 6.811573 7.970292 8.119033 7.151974 5.836143 48 H 7.844253 8.947255 8.941817 7.830183 6.547617 26 27 28 29 30 26 C 0.000000 27 C 1.393679 0.000000 28 C 2.405846 1.385384 0.000000 29 C 2.824874 2.428753 1.385025 0.000000 30 C 2.442892 2.786031 2.381063 1.390393 0.000000 31 C 1.394830 2.378990 2.720752 2.393886 1.384241 32 H 5.568219 5.506510 6.290927 7.059446 7.108602 33 H 3.043800 3.530556 3.907683 3.896243 3.449759 34 H 3.196933 3.608645 4.993122 5.876695 5.635166 35 H 2.756769 4.037438 4.995544 5.052406 4.097143 36 H 7.298816 8.318267 9.606204 10.031045 9.209018 37 H 8.318058 9.133536 10.502023 11.141779 10.491215 38 H 10.026742 10.613195 11.997689 12.821135 12.348893 39 H 8.125800 8.171095 9.459634 10.589441 10.561855 40 H 5.886940 6.128000 7.472517 8.477719 8.310816 41 H 2.145785 1.081629 2.146196 3.402921 3.867557 42 H 3.907846 3.404513 2.147306 1.083163 2.162455 43 H 3.409952 3.868946 3.377688 2.162441 1.083413 44 H 2.749640 3.990195 4.925652 4.984023 4.055054 45 H 3.461508 4.471237 5.692369 6.122346 5.430115 46 H 3.332057 3.675656 4.768027 5.474906 5.249061 47 H 4.010586 4.740492 5.663799 5.988440 5.426688 48 H 2.668966 3.202484 3.953039 4.269280 3.877159 31 32 33 34 35 31 C 0.000000 32 H 6.411094 0.000000 33 H 2.987435 4.162015 0.000000 34 H 4.435169 5.002973 4.922800 0.000000 35 H 2.822385 7.125012 4.725383 3.495666 0.000000 36 H 7.846395 8.828446 8.549404 5.245219 5.212120 37 H 9.112532 8.426307 9.242938 5.639389 6.810527 38 H 11.001400 9.141693 10.853689 7.013088 8.931960 39 H 9.415684 7.348740 9.425660 4.987682 8.069829 40 H 7.113871 6.461066 7.523525 2.737125 5.619721 41 H 3.366899 5.165053 4.109156 3.168208 4.519899 42 H 3.386785 7.820950 4.659221 6.929961 6.059626 43 H 2.135445 7.901528 3.970847 6.556798 4.570100 44 H 2.817656 5.160369 2.702519 3.630767 2.566089 45 H 4.112217 4.601213 3.799521 2.536296 3.068196 46 H 4.260318 7.381768 6.172671 2.655006 3.061286 47 H 4.435074 8.581377 6.760117 3.897498 2.513887 48 H 3.079680 7.834020 5.639844 3.748920 2.473991 36 37 38 39 40 36 H 0.000000 37 H 2.327813 0.000000 38 H 4.722848 2.457606 0.000000 39 H 6.295394 4.956530 4.302185 0.000000 40 H 4.752096 4.297596 4.956054 2.472401 0.000000 41 H 8.222133 8.806393 10.082320 7.330027 5.445689 42 H 11.094572 12.224788 13.892802 11.568460 9.499737 43 H 9.718031 11.133478 13.095187 11.523076 9.229045 44 H 5.995750 7.022021 8.962099 8.224413 6.053288 45 H 4.842067 5.468477 7.257146 6.578228 4.532569 46 H 5.813539 6.896936 8.475324 6.391394 4.053015 47 H 5.386005 6.997857 8.901479 7.567574 5.172373 48 H 6.710342 8.124535 9.937048 8.093256 5.707462 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950554 2.519193 0.000000 44 H 4.473188 5.981159 4.534641 0.000000 45 H 4.541174 7.177760 6.085663 1.772374 0.000000 46 H 3.513735 6.434505 6.084290 4.762282 4.408764 47 H 4.908133 6.907484 6.008179 4.910558 4.850981 48 H 3.559225 5.170156 4.576593 4.425685 4.754878 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774366 1.771370 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320327 0.0729733 0.0654764 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.0851920609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.0427447184 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000712 -0.000231 0.000346 Rot= 1.000000 0.000000 -0.000013 -0.000020 Ang= 0.00 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 6.88D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2239 1236. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3239 381. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438040 A.U. after 11 cycles NFock= 11 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 0.000021711 0.000067707 0.000041924 2 9 -0.000004415 -0.000006373 -0.000001824 3 9 0.000005869 0.000014404 0.000006352 4 8 -0.000027638 -0.000039862 -0.000010088 5 7 0.000032871 -0.000057848 -0.000055099 6 7 -0.000006680 0.000011411 0.000014692 7 7 -0.000003962 0.000007111 0.000008281 8 7 0.000016693 0.000037848 0.000017277 9 7 -0.015230168 0.008893436 -0.013706103 10 6 0.000000272 0.000001227 0.000002422 11 6 -0.000008975 0.000021290 0.000018346 12 6 -0.000006689 0.000040386 0.000000620 13 6 0.000015213 0.000038006 0.000026993 14 6 0.000011600 0.000076990 0.000013190 15 6 0.000006757 0.000008617 -0.000007015 16 6 -0.000025068 -0.000176336 -0.000055744 17 6 -0.000013543 -0.000004131 -0.000000417 18 6 0.000014327 -0.000002677 -0.000010407 19 6 0.014927998 -0.008735310 0.013434555 20 6 -0.000033986 0.000024247 -0.000019571 21 6 0.000014036 -0.000056522 0.000065470 22 6 -0.000157337 0.000135985 0.000095191 23 6 0.000339323 -0.000205764 0.000309135 24 6 0.000061788 0.000037123 -0.000215635 25 6 0.000090908 0.000016972 0.000023900 26 6 -0.000007793 -0.000026214 -0.000009646 27 6 -0.000012472 -0.000019609 -0.000009350 28 6 -0.000002729 -0.000005900 -0.000002982 29 6 -0.000001925 -0.000000503 -0.000000403 30 6 0.000011383 0.000020039 0.000008421 31 6 -0.000006670 -0.000011033 -0.000004189 32 1 0.000002885 -0.000004433 -0.000002801 33 1 0.000006770 -0.000010748 -0.000009620 34 1 0.000017348 0.000028083 0.000011327 35 1 -0.000009734 -0.000006459 0.000016373 36 1 -0.000005684 -0.000021822 -0.000005974 37 1 0.000005264 -0.000011784 0.000004550 38 1 0.000001062 0.000000217 -0.000007289 39 1 -0.000029342 -0.000046560 -0.000005780 40 1 -0.000015829 -0.000049249 -0.000000579 41 1 0.000006561 0.000012402 0.000004721 42 1 0.000002934 0.000007631 0.000003226 43 1 -0.000003370 -0.000003780 -0.000000990 44 1 -0.000006047 -0.000002783 0.000014286 45 1 0.000005452 -0.000000464 0.000001279 46 1 0.000000030 0.000002107 -0.000002079 47 1 -0.000001378 0.000001289 -0.000000404 48 1 0.000002382 0.000001634 0.000001459 ------------------------------------------------------------------- Cartesian Forces: Max 0.015230168 RMS 0.002607415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022336217 RMS 0.001385685 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312741 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27640 0.00001 0.00000 0.00002 0.00002 3.27643 R2 3.24699 -0.00002 0.00000 -0.00004 -0.00004 3.24694 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65280 0.00000 0.00000 0.00000 0.00000 2.65280 R6 1.84014 -0.00001 0.00000 -0.00001 -0.00001 1.84013 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46161 -0.00001 0.00000 -0.00002 -0.00002 2.46159 R14 2.60718 -0.00001 0.00000 -0.00002 -0.00002 2.60717 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06066 0.00000 0.00000 0.00000 0.00000 2.06067 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95533 0.00000 0.00000 0.00001 0.00001 2.95534 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90176 0.00000 0.00000 0.00000 0.00000 2.90175 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58139 0.00000 0.00000 0.00000 0.00000 2.58139 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78698 -0.00003 0.00000 -0.00007 -0.00007 2.78691 R32 2.71319 -0.00044 0.00000 -0.00097 -0.00097 2.71222 R33 2.64589 0.00006 0.00000 0.00013 0.00013 2.64602 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61833 -0.00008 0.00000 -0.00017 -0.00017 2.61816 R36 2.04929 -0.00001 0.00000 -0.00001 -0.00001 2.04927 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04826 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64354 0.00016 0.00000 0.00035 0.00035 2.64389 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61938 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04757 0.00000 0.00000 -0.00001 -0.00001 2.04756 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56305 0.00000 0.00000 0.00001 0.00001 1.56305 A2 1.86167 0.00000 0.00000 0.00001 0.00001 1.86168 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11155 0.00000 0.00000 -0.00001 -0.00001 2.11154 A5 2.25678 0.00000 0.00000 0.00001 0.00001 2.25679 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95820 -0.00001 0.00000 -0.00003 -0.00003 1.95817 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90171 0.00000 0.00000 0.00001 0.00001 1.90172 A17 1.85929 0.00000 0.00000 -0.00001 -0.00001 1.85928 A18 1.93066 0.00000 0.00000 0.00000 0.00000 1.93066 A19 1.91785 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89758 0.00000 0.00000 -0.00001 -0.00001 1.89758 A21 1.91415 0.00000 0.00000 0.00001 0.00001 1.91416 A22 1.92951 0.00000 0.00000 0.00001 0.00001 1.92952 A23 1.86910 0.00000 0.00000 0.00000 0.00000 1.86910 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90827 -0.00001 0.00000 -0.00002 -0.00002 1.90825 A26 1.92694 0.00000 0.00000 0.00000 0.00000 1.92695 A27 1.94392 0.00000 0.00000 0.00000 0.00000 1.94391 A28 1.92723 0.00000 0.00000 0.00001 0.00001 1.92723 A29 1.88459 -0.00001 0.00000 -0.00001 -0.00001 1.88458 A30 1.91454 0.00001 0.00000 0.00001 0.00001 1.91455 A31 1.90250 0.00000 0.00000 0.00001 0.00001 1.90251 A32 1.88988 -0.00001 0.00000 -0.00001 -0.00001 1.88987 A33 1.92220 0.00000 0.00000 0.00000 0.00000 1.92219 A34 1.92595 0.00000 0.00000 0.00001 0.00001 1.92595 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89896 0.00000 0.00000 0.00000 0.00000 1.89896 A37 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A38 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98460 A40 2.14495 -0.00001 0.00000 -0.00001 -0.00001 2.14494 A41 2.15349 0.00001 0.00000 0.00001 0.00001 2.15350 A42 1.92617 -0.00001 0.00000 -0.00002 -0.00002 1.92615 A43 2.10968 0.00001 0.00000 0.00001 0.00001 2.10969 A44 2.24713 0.00000 0.00000 0.00001 0.00001 2.24714 A45 1.99266 0.00002 0.00000 0.00004 0.00004 1.99270 A46 2.08187 -0.00001 0.00000 -0.00002 -0.00002 2.08186 A47 2.20860 -0.00001 0.00000 -0.00002 -0.00002 2.20858 A48 2.11356 -0.00002 0.00000 -0.00005 -0.00005 2.11351 A49 2.09076 -0.00003 0.00000 -0.00006 -0.00006 2.09071 A50 2.07886 0.00005 0.00000 0.00011 0.00011 2.07897 A51 2.10661 0.00001 0.00000 0.00001 0.00001 2.10662 A52 2.10020 0.00001 0.00000 0.00001 0.00001 2.10021 A53 2.07624 -0.00001 0.00000 -0.00003 -0.00003 2.07621 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08819 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09518 0.00002 0.00000 0.00006 0.00006 2.09524 A57 2.09190 -0.00002 0.00000 -0.00005 -0.00005 2.09185 A58 2.09356 -0.00002 0.00000 -0.00004 -0.00004 2.09353 A59 2.09771 0.00004 0.00000 0.00009 0.00009 2.09779 A60 2.08849 -0.00005 0.00000 -0.00011 -0.00011 2.08838 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09973 A63 2.10635 0.00000 0.00000 0.00001 0.00001 2.10636 A64 2.08511 0.00001 0.00000 0.00001 0.00001 2.08512 A65 2.09172 -0.00001 0.00000 -0.00002 -0.00002 2.09169 A66 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A67 2.13988 0.00000 0.00000 0.00000 0.00000 2.13988 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09310 A70 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 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0.00001 3.06835 D32 -1.09899 0.00000 0.00000 0.00000 0.00000 -1.09899 D33 3.07066 0.00000 0.00000 0.00000 0.00000 3.07066 D34 -1.08975 0.00001 0.00000 0.00002 0.00002 -1.08973 D35 1.02611 0.00001 0.00000 0.00001 0.00001 1.02612 D36 -1.11720 0.00000 0.00000 0.00000 0.00000 -1.11721 D37 1.00558 0.00001 0.00000 0.00001 0.00001 1.00559 D38 3.12143 0.00000 0.00000 0.00000 0.00000 3.12144 D39 -1.03942 -0.00001 0.00000 -0.00003 -0.00003 -1.03945 D40 1.09227 0.00000 0.00000 -0.00001 -0.00001 1.09226 D41 -3.12771 -0.00001 0.00000 -0.00003 -0.00003 -3.12774 D42 3.13022 -0.00002 0.00000 -0.00004 -0.00004 3.13018 D43 -1.02128 -0.00001 0.00000 -0.00003 -0.00003 -1.02130 D44 1.04193 -0.00002 0.00000 -0.00004 -0.00004 1.04188 D45 1.02564 -0.00001 0.00000 -0.00002 -0.00002 1.02562 D46 -3.12586 0.00000 0.00000 0.00000 0.00000 -3.12587 D47 -1.06266 -0.00001 0.00000 -0.00002 -0.00002 -1.06268 D48 -0.02700 -0.00003 0.00000 -0.00006 -0.00006 -0.02706 D49 -3.13779 -0.00001 0.00000 -0.00002 -0.00002 -3.13781 D50 2.04576 -0.00003 0.00000 -0.00006 -0.00006 2.04570 D51 -1.06503 -0.00001 0.00000 -0.00002 -0.00002 -1.06505 D52 -2.12866 -0.00003 0.00000 -0.00007 -0.00007 -2.12873 D53 1.04374 -0.00002 0.00000 -0.00004 -0.00004 1.04370 D54 1.00573 0.00000 0.00000 0.00001 0.00001 1.00573 D55 3.10255 0.00000 0.00000 0.00001 0.00001 3.10256 D56 -1.08952 0.00001 0.00000 0.00001 0.00001 -1.08951 D57 -1.13327 0.00000 0.00000 -0.00001 -0.00001 -1.13328 D58 0.96355 0.00000 0.00000 0.00000 0.00000 0.96354 D59 3.05466 0.00000 0.00000 0.00000 0.00000 3.05466 D60 3.08337 0.00000 0.00000 -0.00001 -0.00001 3.08336 D61 -1.10300 0.00000 0.00000 0.00000 0.00000 -1.10300 D62 0.98812 0.00000 0.00000 0.00000 0.00000 0.98812 D63 2.37763 -0.00006 0.00000 -0.00014 -0.00014 2.37749 D64 -0.78361 0.00000 0.00000 0.00000 0.00000 -0.78361 D65 -1.75667 -0.00006 0.00000 -0.00014 -0.00014 -1.75681 D66 1.36526 0.00000 0.00000 0.00001 0.00001 1.36527 D67 0.31767 -0.00006 0.00000 -0.00012 -0.00012 0.31754 D68 -2.84358 0.00001 0.00000 0.00002 0.00002 -2.84356 D69 -0.01427 -0.00001 0.00000 -0.00002 -0.00002 -0.01429 D70 3.13856 -0.00002 0.00000 -0.00005 -0.00005 3.13851 D71 3.10545 -0.00001 0.00000 -0.00002 -0.00002 3.10543 D72 -0.02491 -0.00002 0.00000 -0.00005 -0.00005 -0.02496 D73 2.84679 -0.00007 0.00000 -0.00015 -0.00015 2.84664 D74 -0.29312 -0.00007 0.00000 -0.00015 -0.00015 -0.29327 D75 -0.30656 -0.00005 0.00000 -0.00011 -0.00011 -0.30667 D76 2.83672 -0.00005 0.00000 -0.00012 -0.00012 2.83660 D77 3.13107 0.00002 0.00000 0.00004 0.00004 3.13111 D78 -0.02876 0.00000 0.00000 0.00000 0.00000 -0.02875 D79 -0.01220 0.00002 0.00000 0.00005 0.00005 -0.01215 D80 3.11117 0.00000 0.00000 0.00001 0.00001 3.11117 D81 -3.13562 0.00001 0.00000 0.00002 0.00002 -3.13560 D82 0.00100 -0.00003 0.00000 -0.00008 -0.00008 0.00092 D83 0.00762 0.00001 0.00000 0.00002 0.00002 0.00763 D84 -3.13895 -0.00004 0.00000 -0.00008 -0.00008 -3.13903 D85 0.00826 -0.00003 0.00000 -0.00008 -0.00008 0.00819 D86 3.13964 -0.00001 0.00000 -0.00002 -0.00002 3.13962 D87 -3.11535 -0.00002 0.00000 -0.00004 -0.00004 -3.11539 D88 0.01603 0.00001 0.00000 0.00002 0.00002 0.01605 D89 3.13782 0.00003 0.00000 0.00007 0.00007 3.13789 D90 0.00033 0.00002 0.00000 0.00004 0.00004 0.00037 D91 0.00641 0.00001 0.00000 0.00001 0.00001 0.00643 D92 -3.13107 -0.00001 0.00000 -0.00001 -0.00001 -3.13108 D93 3.14086 0.00000 0.00000 -0.00001 -0.00001 3.14086 D94 0.00127 0.00002 0.00000 0.00004 0.00004 0.00131 D95 -0.00484 0.00001 0.00000 0.00002 0.00002 -0.00482 D96 3.13874 0.00003 0.00000 0.00007 0.00007 3.13881 D97 0.00081 -0.00002 0.00000 -0.00005 -0.00005 0.00075 D98 -3.13580 0.00002 0.00000 0.00004 0.00004 -3.13575 D99 3.14040 -0.00004 0.00000 -0.00010 -0.00010 3.14030 D100 0.00379 0.00000 0.00000 0.00000 0.00000 0.00379 D101 -3.11118 0.00003 0.00000 0.00006 0.00006 -3.11111 D102 0.02540 0.00000 0.00000 0.00001 0.00001 0.02541 D103 0.00126 0.00001 0.00000 0.00003 0.00003 0.00129 D104 3.13784 -0.00001 0.00000 -0.00003 -0.00003 3.13781 D105 -0.02155 -0.00002 0.00000 -0.00005 -0.00005 -0.02160 D106 3.10992 -0.00003 0.00000 -0.00006 -0.00006 3.10986 D107 -3.13326 -0.00001 0.00000 -0.00001 -0.00001 -3.13327 D108 -0.00179 -0.00001 0.00000 -0.00002 -0.00002 -0.00181 D109 3.14020 -0.00002 0.00000 -0.00005 -0.00005 3.14015 D110 0.00009 -0.00001 0.00000 -0.00002 -0.00002 0.00007 D111 0.00367 0.00000 0.00000 0.00001 0.00001 0.00367 D112 -3.13644 0.00002 0.00000 0.00004 0.00004 -3.13641 D113 -3.14111 0.00001 0.00000 0.00003 0.00003 -3.14108 D114 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.14010 -0.00001 0.00000 -0.00001 -0.00001 3.14009 D117 0.00051 0.00001 0.00000 0.00001 0.00001 0.00052 D118 3.14114 0.00000 0.00000 0.00001 0.00001 3.14115 D119 -3.14059 0.00001 0.00000 0.00002 0.00002 -3.14057 D120 0.00004 0.00001 0.00000 0.00002 0.00002 0.00006 D121 3.13255 0.00000 0.00000 -0.00001 -0.00001 3.13254 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.022336 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032786 0.000006 NO RMS Displacement 0.003127 0.000004 NO Predicted change in Energy=-6.511670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994399 7.920261 6.673086 2 9 0 -2.008825 10.818191 2.840784 3 9 0 2.396150 9.465901 -0.012333 4 8 0 1.073358 8.393683 4.463365 5 7 0 1.123974 11.164088 5.086973 6 7 0 2.152030 10.897493 5.923971 7 7 0 2.718616 12.532168 4.467439 8 7 0 -0.509566 7.363124 6.487735 9 7 0 3.777058 4.296682 11.975050 10 6 0 3.079278 11.742573 5.513666 11 6 0 1.482385 12.133684 4.227050 12 6 0 -0.101205 10.396243 5.143819 13 6 0 -0.064044 9.169948 4.190633 14 6 0 -1.364723 8.320695 4.371687 15 6 0 -1.374633 7.105113 3.433523 16 6 0 -1.497621 7.860750 5.800039 17 6 0 -2.210651 7.229895 8.037408 18 6 0 -0.890550 7.007914 7.765279 19 6 0 2.997831 4.751638 11.273799 20 6 0 0.110400 6.432224 8.682681 21 6 0 -0.118187 6.382209 10.063203 22 6 0 0.822506 5.828330 10.916343 23 6 0 2.018236 5.322261 10.393623 24 6 0 2.262768 5.375670 9.017110 25 6 0 1.312094 5.927279 8.172563 26 6 0 0.058751 9.654385 2.748556 27 6 0 1.180751 9.325223 1.990196 28 6 0 1.302011 9.798759 0.693914 29 6 0 0.340800 10.601350 0.102122 30 6 0 -0.784134 10.936247 0.847481 31 6 0 -0.903701 10.461670 2.142318 32 1 0 4.048045 11.795709 5.989784 33 1 0 0.819966 12.513613 3.462632 34 1 0 0.913584 7.954723 5.317758 35 1 0 -2.219444 8.958714 4.136245 36 1 0 -2.760220 7.012836 8.941121 37 1 0 -1.029867 6.793206 10.482613 38 1 0 0.639729 5.794590 11.984170 39 1 0 3.190775 4.985339 8.615295 40 1 0 1.495941 5.965279 7.105429 41 1 0 1.954587 8.704223 2.420845 42 1 0 0.470480 10.954177 -0.913721 43 1 0 -1.567915 11.561145 0.436417 44 1 0 -0.939823 11.048443 4.897951 45 1 0 -0.209481 10.060808 6.175633 46 1 0 -0.494400 6.484401 3.613279 47 1 0 -2.270421 6.502862 3.601562 48 1 0 -1.367660 7.427287 2.389864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904680 0.000000 3 F 8.725930 5.419665 0.000000 4 O 4.653348 4.243921 4.788664 0.000000 5 N 5.477149 3.870329 5.523151 2.840176 0.000000 6 N 5.992563 5.179291 6.111363 3.092890 1.352234 7 N 7.666362 5.285114 5.438228 4.453532 2.190513 8 N 2.553264 5.242664 7.423998 2.768714 4.367828 9 N 9.332404 12.627008 13.127265 8.973339 10.081950 10 C 7.269379 5.821303 6.015526 4.042513 2.083248 11 C 6.616466 3.980050 5.091601 3.769716 1.344635 12 C 4.103622 3.020104 5.804155 2.419269 1.447025 13 C 4.038722 2.884609 4.879043 1.403800 2.488254 14 C 2.848268 2.999336 5.888573 2.440896 3.845794 15 C 3.712530 3.813199 5.627260 2.951889 5.045019 16 C 1.733810 4.214851 7.177857 2.946294 4.277063 17 C 1.718209 6.318346 9.540475 4.991282 5.941605 18 C 2.539969 6.326089 8.794052 4.084107 5.339046 19 C 8.192286 11.531930 12.245941 7.959277 9.105365 20 C 3.986541 7.606286 9.488473 4.751551 6.028847 21 C 4.704370 8.684226 10.832704 6.068278 7.012289 22 C 6.078665 9.906048 11.625155 6.948732 7.908397 23 C 6.761547 10.171914 11.206984 6.744952 7.942744 24 C 6.293425 9.274402 9.913557 5.591036 7.088625 25 C 4.976574 7.960992 8.982736 4.460750 6.081153 26 C 5.266008 2.374409 3.622357 2.357831 2.980285 27 C 6.429250 3.622961 2.346722 2.644970 3.602038 28 C 7.598578 4.075527 1.344143 4.029303 4.603780 29 C 7.841515 3.614972 2.350916 4.942760 5.077281 30 C 6.922363 2.342448 3.607687 4.794740 4.654684 31 C 5.599789 1.355087 4.064861 3.684101 3.643605 32 H 8.067342 6.896188 6.646966 4.769958 3.124772 33 H 6.779032 3.356071 4.883471 4.247294 2.133571 34 H 4.136476 4.782816 5.735114 0.973756 3.224524 35 H 2.848596 2.276013 6.226688 3.356905 4.116553 36 H 2.454026 7.229068 10.619323 6.054202 6.868356 37 H 4.431944 8.692319 11.358907 6.573920 7.270252 38 H 6.777387 10.763499 12.668055 7.969054 8.754275 39 H 7.116342 9.716119 9.754119 5.773974 7.409295 40 H 4.916506 7.349920 7.982936 3.613339 5.589288 41 H 6.571804 4.511523 2.587564 2.246082 3.721437 42 H 8.875228 4.501305 2.595317 5.986038 6.039822 43 H 7.361178 2.554871 4.506133 5.764153 5.388098 44 H 4.142210 2.329746 6.143618 3.359987 2.075659 45 H 3.547558 3.864258 6.740485 2.712350 2.044629 46 H 4.204059 4.655316 5.512684 2.612636 5.166274 47 H 3.459397 4.389678 6.604296 3.936848 5.954444 48 H 4.608177 3.480323 4.908438 3.345429 5.238924 6 7 8 9 10 6 N 0.000000 7 N 2.261563 0.000000 8 N 4.460234 6.420418 0.000000 9 N 9.100932 11.194094 7.608471 0.000000 10 C 1.319962 1.359459 5.745275 9.883201 0.000000 11 C 2.203665 1.320926 5.642412 11.256804 2.087682 12 C 2.436587 3.601535 3.342556 9.945415 3.473451 13 C 3.301493 4.373138 2.956313 9.954895 4.271918 14 C 4.627853 5.866799 2.475055 10.022062 5.723854 15 C 5.746463 6.875798 3.184827 10.362668 6.757984 16 C 4.749433 6.432310 1.302618 8.868798 6.008208 17 C 6.078723 8.071954 2.304978 7.743475 7.397086 18 C 5.270345 7.376938 1.379653 6.845401 6.576191 19 C 8.191920 10.341234 6.482907 1.142774 9.058638 20 C 5.631817 7.860049 2.463477 5.370718 6.859789 21 C 6.532604 8.785330 3.728182 4.814302 7.723702 22 C 7.237943 9.493420 4.872635 3.492303 8.322272 23 C 7.146950 9.359110 5.080439 2.578018 8.133891 24 C 6.330110 8.492512 4.246591 3.493809 7.312883 25 C 5.519482 7.702649 2.866834 4.815994 6.634027 26 C 4.001299 4.279144 4.422027 11.298627 4.596732 27 C 4.346263 4.334311 5.189881 11.477123 4.675770 28 C 5.411400 4.870091 6.540833 12.793074 5.492458 29 C 6.104276 5.332735 7.210082 13.875270 6.171423 30 C 5.864582 5.283968 6.682445 13.737215 6.111415 31 C 4.881428 4.776435 5.351541 12.513960 5.373157 32 H 2.099046 2.151112 6.377114 9.598555 1.080750 33 H 3.231785 2.148221 6.119350 12.195229 3.147338 34 H 3.249790 4.993414 1.934992 8.117899 4.367656 35 H 5.105351 6.104400 3.316488 10.915101 6.141955 36 H 6.951543 8.971873 3.347723 7.701832 8.259394 37 H 6.910199 9.119711 4.068730 5.618410 8.128452 38 H 8.065524 10.306210 5.830263 3.476585 9.121257 39 H 6.578432 8.624515 4.885989 3.479358 7.435909 40 H 5.114003 7.181779 2.521422 5.630357 6.198208 41 H 4.137791 4.407431 4.940667 10.678514 4.479067 42 H 7.041652 6.041610 8.284788 14.878713 6.981310 43 H 6.662708 5.963755 7.440561 14.645177 6.885330 44 H 3.261144 3.971266 4.036597 10.859124 4.124814 45 H 2.517957 4.195152 2.732208 9.096751 3.752661 46 H 5.640768 6.901343 3.005808 9.641093 6.635587 47 H 6.653153 7.873549 3.488648 10.561939 7.728518 48 H 6.076221 6.861033 4.187242 11.320097 6.939386 11 12 13 14 15 11 C 0.000000 12 C 2.523276 0.000000 13 C 3.343127 1.553623 0.000000 14 C 4.760864 2.549621 1.563898 0.000000 15 C 5.837702 3.921513 2.560157 1.535542 0.000000 16 C 5.441754 2.968051 2.521771 1.506453 2.487269 17 C 7.225268 4.779998 4.813461 3.917008 4.680838 18 C 6.665089 4.356132 4.258592 3.669428 4.359804 19 C 10.317357 8.890570 8.892007 8.911184 9.280474 20 C 7.364893 5.318060 5.263465 4.932240 5.496523 21 C 8.348772 6.349260 6.500885 6.140435 6.786303 22 C 9.216267 7.418969 7.562245 7.336782 7.902543 23 C 9.203762 7.602484 7.590631 7.529856 7.945635 24 C 8.320122 6.767340 6.565476 6.588765 6.884628 25 C 7.356326 5.580532 5.316430 5.228810 5.573535 26 C 3.218633 2.512613 1.526218 2.537629 3.003758 27 C 3.603047 3.568730 2.532893 3.627673 3.679956 28 C 4.238804 4.704004 3.806383 4.777254 4.682479 29 C 4.546020 5.065190 4.350716 5.132190 5.124902 30 C 4.241750 4.383665 3.849027 4.426988 4.659817 31 C 3.582617 3.107618 2.563038 3.125124 3.627046 32 H 3.131145 4.459869 5.200080 6.632648 7.611938 33 H 1.080500 2.856257 3.534339 4.814541 5.836865 34 H 4.356248 2.649730 1.924303 2.493927 3.083523 35 H 4.877726 2.751114 2.166409 1.092267 2.154845 36 H 8.151395 5.739103 5.872788 4.953548 5.679965 37 H 8.600243 6.507457 6.794905 6.307834 7.064404 38 H 10.053213 8.277354 8.522180 8.267341 8.881930 39 H 8.560031 7.222614 6.905247 7.062958 7.224067 40 H 6.806943 5.102178 4.604291 4.604859 4.798157 41 H 3.904684 3.808385 2.724687 3.869198 3.829670 42 H 5.370541 6.109984 5.433563 6.183747 6.092476 43 H 4.899084 5.066347 4.698254 5.101779 5.373661 44 H 2.737690 1.090457 2.189984 2.810356 4.228884 45 H 3.310015 1.090358 2.180598 2.759855 4.196770 46 H 6.016543 4.218964 2.780415 2.169014 1.091974 47 H 6.795657 4.716193 3.511190 2.172073 1.092419 48 H 5.800705 4.242980 2.824721 2.173892 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431504 0.000000 18 C 2.226665 1.366014 0.000000 19 C 7.735484 6.613945 5.702631 0.000000 20 C 3.596672 2.537703 1.474770 4.227944 0.000000 21 C 4.718421 3.033286 2.503699 3.719391 1.400212 22 C 5.974135 4.410520 3.775603 2.453381 2.420955 23 C 6.317135 5.203297 4.267395 1.435244 2.792701 24 C 5.537661 4.940591 3.764932 2.454053 2.420916 25 C 4.154718 3.758298 2.487025 3.720417 1.399735 26 C 3.866648 6.245021 5.750869 10.264252 6.752691 27 C 4.881932 7.242982 6.558338 10.507366 7.369156 28 C 6.137290 8.536086 7.912038 11.844121 8.750651 29 C 6.584598 8.991405 8.552952 12.887408 9.542572 30 C 5.873293 8.213833 7.956071 12.698848 9.081673 31 C 4.527300 6.848692 6.598962 11.454709 7.748625 32 H 6.802523 8.013158 7.103878 8.868072 7.178002 33 H 5.699457 7.617801 7.193842 11.225225 8.045849 34 H 2.460759 4.205082 3.184605 7.076599 3.779658 35 H 2.120085 4.267079 4.329141 9.791022 5.699246 36 H 3.489916 1.079740 2.208686 6.611320 2.940130 37 H 4.825447 2.750268 2.729361 4.584357 2.161081 38 H 6.861542 5.075598 4.648973 2.674513 3.403908 39 H 6.178569 5.877702 4.633633 2.675721 3.403928 40 H 3.776012 4.025749 2.686602 4.593899 2.150694 41 H 4.903890 7.146231 6.287706 9.751209 6.911845 42 H 7.649659 10.058899 9.630703 13.906640 10.614549 43 H 6.516617 8.771995 8.654650 13.589123 9.855123 44 H 3.359507 5.104165 4.954783 9.788069 6.061075 45 H 2.576942 3.935093 3.508702 8.029036 4.422017 46 H 2.771770 4.803561 4.203583 8.595446 5.105619 47 H 2.697107 4.495429 4.415390 9.470190 5.611691 48 H 3.440069 5.713524 5.412818 10.253824 6.540211 21 22 23 24 25 21 C 0.000000 22 C 1.385471 0.000000 23 C 2.407690 1.399683 0.000000 24 C 2.788615 2.426178 1.399084 0.000000 25 C 2.413956 2.788873 2.407860 1.386114 0.000000 26 C 8.015142 9.051782 9.002995 7.903155 6.699406 27 C 8.690341 9.593367 9.345730 8.133096 7.055844 28 C 10.073399 10.976898 10.706837 9.474300 8.421321 29 C 10.827509 11.830517 11.687496 10.510885 9.376693 30 C 10.301082 11.404126 11.423613 10.341492 9.118156 31 C 8.944242 10.071303 10.150630 9.119029 7.863479 32 H 7.953378 8.383597 8.088229 7.319072 6.832893 33 H 9.057692 10.012533 10.059326 9.158828 8.112055 34 H 5.104567 5.989490 5.823617 4.707124 3.524096 35 H 6.795770 8.063652 8.386685 7.533343 6.160618 36 H 2.938894 4.259164 5.272708 5.283606 4.284023 37 H 1.084428 2.133165 3.385636 3.872796 3.401609 38 H 2.147055 1.083882 2.157131 3.407813 3.872728 39 H 3.872584 3.407954 2.156575 1.083979 2.147720 40 H 3.395242 3.872381 3.390942 2.142472 1.083522 41 H 8.251895 9.040235 8.660653 7.394927 6.419227 42 H 11.905557 12.897621 12.726745 11.530544 10.418185 43 H 11.027153 12.182287 12.285361 11.250001 9.994141 44 H 7.009184 8.159437 8.470046 7.707425 6.482325 45 H 5.352909 6.438416 6.723688 6.011366 4.836215 46 H 6.461695 7.449792 7.323727 6.167061 4.935674 47 H 6.811717 7.970396 8.119021 7.151820 5.836075 48 H 7.844330 8.947308 8.941789 7.830040 6.547573 26 27 28 29 30 26 C 0.000000 27 C 1.393679 0.000000 28 C 2.405846 1.385383 0.000000 29 C 2.824873 2.428753 1.385026 0.000000 30 C 2.442890 2.786031 2.381063 1.390393 0.000000 31 C 1.394829 2.378990 2.720752 2.393886 1.384240 32 H 5.568239 5.506485 6.290846 7.059371 7.108580 33 H 3.043770 3.530448 3.907506 3.896072 3.449672 34 H 3.196934 3.608645 4.993123 5.876697 5.635167 35 H 2.756775 4.037472 4.995594 5.052450 4.097160 36 H 7.298783 8.318278 9.606222 10.031035 9.208967 37 H 8.317876 9.133405 10.501887 11.141601 10.490993 38 H 10.026570 10.613086 11.997577 12.820973 12.348678 39 H 8.125773 8.171091 9.459636 10.589431 10.561825 40 H 5.887050 6.128146 7.472664 8.477842 8.310907 41 H 2.145786 1.081629 2.146196 3.402922 3.867557 42 H 3.907845 3.404513 2.147306 1.083162 2.162454 43 H 3.409951 3.868946 3.377689 2.162441 1.083413 44 H 2.749626 3.990158 4.925592 4.983960 4.055013 45 H 3.461500 4.471209 5.692321 6.122297 5.430085 46 H 3.332045 3.675704 4.768097 5.474947 5.249050 47 H 4.010581 4.740550 5.663888 5.988502 5.426685 48 H 2.668946 3.202545 3.953134 4.269341 3.877144 31 32 33 34 35 31 C 0.000000 32 H 6.411119 0.000000 33 H 2.987428 4.162016 0.000000 34 H 4.435170 5.002963 4.922778 0.000000 35 H 2.822376 7.124995 4.725365 3.495688 0.000000 36 H 7.846327 8.828292 8.549276 5.245260 5.212073 37 H 9.112303 8.425897 9.242568 5.639313 6.810352 38 H 11.001176 9.141265 10.853311 7.013003 8.931767 39 H 9.415645 7.349106 9.425793 4.987643 8.069700 40 H 7.113950 6.461564 7.523802 2.737297 5.619678 41 H 3.366899 5.164996 4.109032 3.168208 4.519944 42 H 3.386784 7.820839 4.659018 6.929964 6.059680 43 H 2.135444 7.901513 3.970787 6.556799 4.570106 44 H 2.817645 5.160361 2.702539 3.630766 2.566046 45 H 4.112209 4.601190 3.799525 2.536300 3.068169 46 H 4.260273 7.381841 6.172654 2.655092 3.061290 47 H 4.435029 8.581425 6.760098 3.897579 2.513900 48 H 3.079613 7.834053 5.639792 3.748977 2.473995 36 37 38 39 40 36 H 0.000000 37 H 2.327779 0.000000 38 H 4.722703 2.457531 0.000000 39 H 6.295335 4.956720 4.302562 0.000000 40 H 4.752057 4.297737 4.956243 2.472335 0.000000 41 H 8.222177 8.806307 10.082261 7.330039 5.445869 42 H 11.094571 12.224612 13.892644 11.568456 9.499865 43 H 9.717958 11.133229 13.094940 11.523038 9.229120 44 H 5.995598 7.021652 8.961721 8.224458 6.053467 45 H 4.841934 5.468120 7.256781 6.578303 4.532807 46 H 5.813698 6.897088 8.475488 6.391233 4.052907 47 H 5.386174 6.998010 8.901615 7.567368 5.172192 48 H 6.710437 8.124577 9.937103 8.093110 5.707384 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950553 2.519193 0.000000 44 H 4.473145 5.981084 4.534606 0.000000 45 H 4.541139 7.177701 6.085635 1.772369 0.000000 46 H 3.513836 6.434564 6.084260 4.762275 4.408800 47 H 4.908235 6.907570 6.008152 4.910542 4.851010 48 H 3.559332 5.170240 4.576553 4.425643 4.754877 46 47 48 46 H 0.000000 47 H 1.776156 0.000000 48 H 1.774363 1.771370 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321796 0.0730265 0.0655285 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9720927957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.9296351886 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000255 0.000268 -0.000407 Rot= 1.000000 -0.000002 0.000019 0.000009 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 3663 3573. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3661 3549. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390086 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000012027 0.000089851 -0.000004709 2 9 -0.000003442 -0.000004263 -0.000003680 3 9 0.000008219 0.000012480 0.000003503 4 8 -0.000022519 -0.000032095 -0.000019617 5 7 0.000034666 -0.000054766 -0.000054642 6 7 -0.000007379 0.000012525 0.000012535 7 7 -0.000000126 0.000008008 0.000007735 8 7 0.000003568 0.000053075 0.000015358 9 7 0.029595538 -0.017264606 0.026617721 10 6 0.000000323 0.000002349 0.000001714 11 6 -0.000010354 0.000018337 0.000020770 12 6 -0.000009367 0.000035991 0.000002365 13 6 0.000009092 0.000033457 0.000027168 14 6 0.000012439 0.000071299 0.000016447 15 6 0.000008555 0.000013772 -0.000009573 16 6 -0.000060326 -0.000156358 -0.000066044 17 6 0.000015204 -0.000014847 -0.000005066 18 6 -0.000023387 -0.000003594 0.000002877 19 6 -0.029022355 0.016913893 -0.026102552 20 6 0.000062546 -0.000024351 0.000061548 21 6 -0.000071716 0.000019233 -0.000137309 22 6 0.000391149 -0.000100483 -0.000166557 23 6 -0.000667536 0.000384063 -0.000605779 24 6 -0.000074462 0.000020138 0.000427904 25 6 -0.000108008 0.000105394 -0.000034021 26 6 -0.000005618 -0.000027272 -0.000007975 27 6 -0.000011675 -0.000016008 -0.000009350 28 6 -0.000005428 -0.000003741 -0.000000965 29 6 -0.000000887 -0.000001050 -0.000001092 30 6 0.000010142 0.000019972 0.000008484 31 6 -0.000007134 -0.000011314 -0.000003739 32 1 0.000003023 -0.000004224 -0.000002699 33 1 0.000006491 -0.000010805 -0.000009470 34 1 0.000007112 0.000018861 0.000024473 35 1 -0.000010060 -0.000007926 0.000014425 36 1 0.000000280 -0.000022968 -0.000009605 37 1 -0.000019997 0.000003078 -0.000013443 38 1 0.000000355 -0.000001711 0.000012551 39 1 -0.000009619 -0.000051356 -0.000009748 40 1 -0.000034754 -0.000035537 -0.000017971 41 1 0.000005583 0.000011595 0.000005206 42 1 0.000002853 0.000007422 0.000002920 43 1 -0.000003305 -0.000003576 -0.000001101 44 1 -0.000005476 -0.000002272 0.000013628 45 1 0.000004734 -0.000003131 -0.000000018 46 1 0.000000062 0.000001710 -0.000001451 47 1 -0.000001524 0.000001955 0.000000951 48 1 0.000002492 -0.000000203 -0.000002104 ------------------------------------------------------------------- Cartesian Forces: Max 0.029595538 RMS 0.005064623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043387380 RMS 0.002691540 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312225 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27643 -0.00002 0.00000 -0.00002 -0.00002 3.27641 R2 3.24694 0.00004 0.00000 0.00004 0.00004 3.24699 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65280 0.00000 0.00000 0.00000 0.00000 2.65279 R6 1.84013 0.00001 0.00000 0.00001 0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46159 0.00002 0.00000 0.00002 0.00002 2.46161 R14 2.60717 0.00001 0.00000 0.00001 0.00001 2.60718 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95534 -0.00001 0.00000 -0.00001 -0.00001 2.95533 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90175 0.00000 0.00000 0.00000 0.00000 2.90175 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58139 0.00000 0.00000 0.00000 0.00000 2.58139 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78691 0.00006 0.00000 0.00007 0.00007 2.78698 R32 2.71222 0.00085 0.00000 0.00098 0.00098 2.71319 R33 2.64602 -0.00012 0.00000 -0.00013 -0.00013 2.64588 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61816 0.00015 0.00000 0.00017 0.00017 2.61833 R36 2.04927 0.00001 0.00000 0.00002 0.00002 2.04929 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04826 R39 2.64389 -0.00030 0.00000 -0.00035 -0.00035 2.64354 R40 2.61938 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04756 0.00001 0.00000 0.00001 0.00001 2.04757 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56305 -0.00001 0.00000 -0.00001 -0.00001 1.56305 A2 1.86168 -0.00001 0.00000 -0.00001 -0.00001 1.86167 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25679 0.00000 0.00000 0.00000 0.00000 2.25679 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95817 0.00002 0.00000 0.00003 0.00003 1.95819 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90172 0.00000 0.00000 0.00000 0.00000 1.90172 A17 1.85928 0.00000 0.00000 0.00000 0.00000 1.85928 A18 1.93066 0.00000 0.00000 0.00000 0.00000 1.93066 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89758 0.00000 0.00000 0.00000 0.00000 1.89757 A21 1.91416 0.00001 0.00000 0.00001 0.00001 1.91416 A22 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A23 1.86910 0.00000 0.00000 0.00000 0.00000 1.86910 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90825 -0.00001 0.00000 -0.00001 -0.00001 1.90824 A26 1.92695 0.00001 0.00000 0.00001 0.00001 1.92696 A27 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A28 1.92723 -0.00002 0.00000 -0.00002 -0.00002 1.92721 A29 1.88458 0.00000 0.00000 0.00000 0.00000 1.88458 A30 1.91455 0.00002 0.00000 0.00002 0.00002 1.91457 A31 1.90251 0.00000 0.00000 0.00000 0.00000 1.90251 A32 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A33 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A34 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89896 0.00000 0.00000 0.00000 0.00000 1.89896 A37 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A38 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A39 1.98460 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14494 0.00001 0.00000 0.00002 0.00002 2.14496 A41 2.15350 -0.00001 0.00000 -0.00001 -0.00001 2.15349 A42 1.92615 0.00002 0.00000 0.00002 0.00002 1.92617 A43 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A44 2.24714 -0.00001 0.00000 -0.00001 -0.00001 2.24712 A45 1.99270 -0.00003 0.00000 -0.00003 -0.00003 1.99266 A46 2.08186 0.00001 0.00000 0.00001 0.00001 2.08187 A47 2.20858 0.00002 0.00000 0.00002 0.00002 2.20860 A48 2.11351 0.00004 0.00000 0.00005 0.00005 2.11356 A49 2.09071 0.00004 0.00000 0.00005 0.00005 2.09076 A50 2.07897 -0.00009 0.00000 -0.00010 -0.00010 2.07887 A51 2.10662 -0.00001 0.00000 -0.00002 -0.00002 2.10661 A52 2.10021 -0.00001 0.00000 -0.00002 -0.00002 2.10019 A53 2.07621 0.00003 0.00000 0.00003 0.00003 2.07624 A54 2.08819 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09524 -0.00005 0.00000 -0.00005 -0.00005 2.09518 A57 2.09185 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09353 0.00003 0.00000 0.00003 0.00003 2.09356 A59 2.09779 -0.00007 0.00000 -0.00008 -0.00008 2.09771 A60 2.08838 0.00009 0.00000 0.00011 0.00011 2.08849 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09502 A62 2.09973 -0.00004 0.00000 -0.00005 -0.00005 2.09968 A63 2.10636 -0.00001 0.00000 -0.00001 -0.00001 2.10635 A64 2.08512 -0.00001 0.00000 -0.00001 -0.00001 2.08510 A65 2.09169 0.00002 0.00000 0.00003 0.00003 2.09172 A66 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A67 2.13988 0.00001 0.00000 0.00001 0.00001 2.13989 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09310 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08401 0.00000 0.00000 0.00000 0.00000 2.08401 A82 2.05149 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14101 0.00002 0.00000 0.00002 0.00002 3.14103 A85 3.14249 -0.00002 0.00000 -0.00003 -0.00003 3.14246 D1 0.00068 -0.00001 0.00000 -0.00001 -0.00001 0.00067 D2 3.12448 0.00005 0.00000 0.00006 0.00006 3.12454 D3 0.00764 0.00001 0.00000 0.00001 0.00001 0.00765 D4 -3.11408 0.00001 0.00000 0.00001 0.00001 -3.11407 D5 1.25171 -0.00001 0.00000 -0.00002 -0.00002 1.25169 D6 -0.86252 -0.00001 0.00000 -0.00002 -0.00002 -0.86253 D7 -2.96254 -0.00002 0.00000 -0.00003 -0.00003 -2.96257 D8 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D9 3.08431 0.00001 0.00000 0.00002 0.00002 3.08433 D10 -0.00687 0.00000 0.00000 0.00000 0.00000 -0.00687 D11 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D12 -3.07873 -0.00002 0.00000 -0.00002 -0.00002 -3.07874 D13 0.07010 -0.00002 0.00000 -0.00002 -0.00002 0.07008 D14 -1.58738 -0.00001 0.00000 -0.00002 -0.00002 -1.58739 D15 2.55419 -0.00002 0.00000 -0.00002 -0.00002 2.55417 D16 0.50990 -0.00001 0.00000 -0.00002 -0.00002 0.50988 D17 1.47757 0.00001 0.00000 0.00001 0.00001 1.47758 D18 -0.66405 0.00000 0.00000 0.00000 0.00000 -0.66405 D19 -2.70834 0.00001 0.00000 0.00001 0.00001 -2.70833 D20 -0.00282 0.00000 0.00000 0.00000 0.00000 -0.00282 D21 3.13179 0.00000 0.00000 0.00000 0.00000 3.13179 D22 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D23 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13559 D24 0.00472 0.00000 0.00000 0.00000 0.00000 0.00473 D25 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D26 -0.00882 0.00001 0.00000 0.00001 0.00001 -0.00881 D27 -3.13252 -0.00005 0.00000 -0.00006 -0.00006 -3.13258 D28 0.01510 0.00000 0.00000 0.00000 0.00000 0.01510 D29 -3.13682 0.00002 0.00000 0.00002 0.00002 -3.13679 D30 0.94556 0.00000 0.00000 0.00000 0.00000 0.94556 D31 3.06835 0.00000 0.00000 0.00000 0.00000 3.06835 D32 -1.09899 0.00000 0.00000 0.00000 0.00000 -1.09898 D33 3.07066 0.00000 0.00000 0.00001 0.00001 3.07067 D34 -1.08973 0.00000 0.00000 0.00000 0.00000 -1.08973 D35 1.02612 0.00001 0.00000 0.00001 0.00001 1.02613 D36 -1.11721 0.00000 0.00000 0.00000 0.00000 -1.11721 D37 1.00559 0.00000 0.00000 0.00000 0.00000 1.00559 D38 3.12144 0.00000 0.00000 0.00000 0.00000 3.12144 D39 -1.03945 -0.00002 0.00000 -0.00002 -0.00002 -1.03946 D40 1.09226 -0.00001 0.00000 -0.00001 -0.00001 1.09225 D41 -3.12774 -0.00002 0.00000 -0.00002 -0.00002 -3.12776 D42 3.13018 -0.00002 0.00000 -0.00002 -0.00002 3.13016 D43 -1.02130 -0.00001 0.00000 -0.00001 -0.00001 -1.02132 D44 1.04188 -0.00002 0.00000 -0.00002 -0.00002 1.04186 D45 1.02562 -0.00001 0.00000 -0.00001 -0.00001 1.02560 D46 -3.12587 0.00000 0.00000 0.00000 0.00000 -3.12587 D47 -1.06268 -0.00001 0.00000 -0.00001 -0.00001 -1.06269 D48 -0.02706 -0.00003 0.00000 -0.00003 -0.00003 -0.02709 D49 -3.13781 -0.00001 0.00000 -0.00001 -0.00001 -3.13782 D50 2.04570 -0.00003 0.00000 -0.00003 -0.00003 2.04567 D51 -1.06505 -0.00001 0.00000 -0.00001 -0.00001 -1.06506 D52 -2.12873 -0.00003 0.00000 -0.00003 -0.00003 -2.12876 D53 1.04370 -0.00001 0.00000 -0.00001 -0.00001 1.04369 D54 1.00573 0.00000 0.00000 0.00000 0.00000 1.00573 D55 3.10256 0.00000 0.00000 0.00000 0.00000 3.10255 D56 -1.08951 0.00000 0.00000 0.00000 0.00000 -1.08951 D57 -1.13328 0.00001 0.00000 0.00001 0.00001 -1.13327 D58 0.96354 0.00001 0.00000 0.00001 0.00001 0.96355 D59 3.05466 0.00001 0.00000 0.00001 0.00001 3.05467 D60 3.08336 0.00000 0.00000 0.00000 0.00000 3.08336 D61 -1.10300 0.00000 0.00000 0.00000 0.00000 -1.10300 D62 0.98812 0.00000 0.00000 0.00000 0.00000 0.98812 D63 2.37749 -0.00006 0.00000 -0.00007 -0.00007 2.37742 D64 -0.78361 0.00001 0.00000 0.00001 0.00001 -0.78361 D65 -1.75681 -0.00006 0.00000 -0.00007 -0.00007 -1.75688 D66 1.36527 0.00001 0.00000 0.00001 0.00001 1.36528 D67 0.31754 -0.00005 0.00000 -0.00006 -0.00006 0.31748 D68 -2.84356 0.00001 0.00000 0.00002 0.00002 -2.84354 D69 -0.01429 -0.00001 0.00000 -0.00001 -0.00001 -0.01430 D70 3.13851 -0.00003 0.00000 -0.00003 -0.00003 3.13848 D71 3.10543 -0.00001 0.00000 -0.00001 -0.00001 3.10542 D72 -0.02496 -0.00003 0.00000 -0.00003 -0.00003 -0.02499 D73 2.84664 -0.00007 0.00000 -0.00009 -0.00009 2.84656 D74 -0.29327 -0.00007 0.00000 -0.00008 -0.00008 -0.29336 D75 -0.30667 -0.00005 0.00000 -0.00006 -0.00006 -0.30673 D76 2.83660 -0.00005 0.00000 -0.00006 -0.00006 2.83654 D77 3.13111 0.00002 0.00000 0.00003 0.00003 3.13114 D78 -0.02875 0.00000 0.00000 0.00001 0.00001 -0.02875 D79 -0.01215 0.00002 0.00000 0.00003 0.00003 -0.01213 D80 3.11117 0.00000 0.00000 0.00000 0.00000 3.11118 D81 -3.13560 0.00000 0.00000 0.00000 0.00000 -3.13560 D82 0.00092 -0.00003 0.00000 -0.00004 -0.00004 0.00088 D83 0.00763 0.00001 0.00000 0.00001 0.00001 0.00764 D84 -3.13903 -0.00003 0.00000 -0.00004 -0.00004 -3.13906 D85 0.00819 -0.00003 0.00000 -0.00004 -0.00004 0.00815 D86 3.13962 -0.00001 0.00000 -0.00001 -0.00001 3.13961 D87 -3.11539 -0.00001 0.00000 -0.00001 -0.00001 -3.11540 D88 0.01605 0.00001 0.00000 0.00001 0.00001 0.01605 D89 3.13789 0.00002 0.00000 0.00003 0.00003 3.13791 D90 0.00037 0.00002 0.00000 0.00002 0.00002 0.00039 D91 0.00643 0.00000 0.00000 0.00000 0.00000 0.00643 D92 -3.13108 0.00000 0.00000 -0.00001 -0.00001 -3.13109 D93 3.14086 0.00000 0.00000 0.00001 0.00001 3.14086 D94 0.00131 0.00002 0.00000 0.00002 0.00002 0.00133 D95 -0.00482 0.00001 0.00000 0.00001 0.00001 -0.00481 D96 3.13881 0.00003 0.00000 0.00003 0.00003 3.13885 D97 0.00075 -0.00002 0.00000 -0.00002 -0.00002 0.00073 D98 -3.13575 0.00002 0.00000 0.00002 0.00002 -3.13573 D99 3.14030 -0.00004 0.00000 -0.00004 -0.00004 3.14025 D100 0.00379 0.00000 0.00000 0.00000 0.00000 0.00379 D101 -3.11111 0.00003 0.00000 0.00003 0.00003 -3.11108 D102 0.02541 0.00000 0.00000 0.00000 0.00000 0.02541 D103 0.00129 0.00001 0.00000 0.00001 0.00001 0.00131 D104 3.13781 -0.00001 0.00000 -0.00001 -0.00001 3.13780 D105 -0.02160 -0.00002 0.00000 -0.00002 -0.00002 -0.02163 D106 3.10986 -0.00002 0.00000 -0.00003 -0.00003 3.10983 D107 -3.13327 0.00000 0.00000 -0.00001 -0.00001 -3.13327 D108 -0.00181 -0.00001 0.00000 -0.00001 -0.00001 -0.00182 D109 3.14015 -0.00002 0.00000 -0.00002 -0.00002 3.14013 D110 0.00007 -0.00001 0.00000 -0.00001 -0.00001 0.00006 D111 0.00367 0.00000 0.00000 0.00000 0.00000 0.00368 D112 -3.13641 0.00002 0.00000 0.00002 0.00002 -3.13639 D113 -3.14108 0.00001 0.00000 0.00001 0.00001 -3.14107 D114 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.14009 0.00000 0.00000 -0.00001 -0.00001 3.14008 D117 0.00052 0.00000 0.00000 0.00001 0.00001 0.00053 D118 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D119 -3.14057 0.00001 0.00000 0.00001 0.00001 -3.14056 D120 0.00006 0.00001 0.00000 0.00001 0.00001 0.00007 D121 3.13254 0.00000 0.00000 0.00000 0.00000 3.13254 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13974 Item Value Threshold Converged? Maximum Force 0.043387 0.000002 NO RMS Force 0.002692 0.000001 NO Maximum Displacement 0.033053 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.114694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994977 7.920750 6.672468 2 9 0 -2.008921 10.818519 2.840162 3 9 0 2.396360 9.466086 -0.012417 4 8 0 1.072933 8.393793 4.463070 5 7 0 1.123693 11.164198 5.086698 6 7 0 2.151636 10.897536 5.923813 7 7 0 2.718492 12.532182 4.467354 8 7 0 -0.510195 7.363359 6.487258 9 7 0 3.794549 4.286110 11.991459 10 6 0 3.078985 11.742559 5.513617 11 6 0 1.482262 12.133775 4.226821 12 6 0 -0.101549 10.396440 5.143415 13 6 0 -0.064380 9.170147 4.190229 14 6 0 -1.365137 8.320990 4.371149 15 6 0 -1.375056 7.105428 3.432962 16 6 0 -1.498180 7.861052 5.799489 17 6 0 -2.211334 7.230345 8.036860 18 6 0 -0.891243 7.008227 7.764814 19 6 0 2.997305 4.751604 11.273947 20 6 0 0.109660 6.432496 8.682302 21 6 0 -0.118862 6.382621 10.062768 22 6 0 0.821891 5.828691 10.915955 23 6 0 2.017419 5.322464 10.393407 24 6 0 2.261864 5.375701 9.017059 25 6 0 1.311256 5.927362 8.172331 26 6 0 0.058604 9.654599 2.748172 27 6 0 1.180679 9.325392 1.989942 28 6 0 1.302137 9.798967 0.693693 29 6 0 0.341051 10.601633 0.101803 30 6 0 -0.783963 10.936567 0.847025 31 6 0 -0.903726 10.461955 2.141832 32 1 0 4.047702 11.795631 5.989844 33 1 0 0.819955 12.513747 3.462328 34 1 0 0.913038 7.954851 5.317458 35 1 0 -2.219789 8.959077 4.135645 36 1 0 -2.760961 7.013369 8.940555 37 1 0 -1.030491 6.793761 10.482170 38 1 0 0.639126 5.795086 11.983796 39 1 0 3.189819 4.985175 8.615292 40 1 0 1.495131 5.965181 7.105189 41 1 0 1.954430 8.704346 2.420677 42 1 0 0.470887 10.954494 -0.914009 43 1 0 -1.567656 11.561521 0.435879 44 1 0 -0.940097 11.048701 4.897467 45 1 0 -0.209955 10.061009 6.175217 46 1 0 -0.494883 6.484649 3.612781 47 1 0 -2.270903 6.503240 3.600912 48 1 0 -1.367968 7.427619 2.389307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904686 0.000000 3 F 8.725953 5.419666 0.000000 4 O 4.653289 4.243931 4.788659 0.000000 5 N 5.477049 3.870361 5.523064 2.840182 0.000000 6 N 5.992443 5.179323 6.111282 3.092912 1.352234 7 N 7.666262 5.285152 5.438112 4.453555 2.190514 8 N 2.553258 5.242673 7.423968 2.768651 4.367784 9 N 9.359483 12.653018 13.148388 8.997605 10.105310 10 C 7.269263 5.821340 6.015426 4.042540 2.083249 11 C 6.616377 3.980086 5.091491 3.769726 1.344634 12 C 4.103531 3.020131 5.804112 2.419272 1.447027 13 C 4.038676 2.884623 4.879042 1.403798 2.488255 14 C 2.848270 2.999338 5.888612 2.440888 3.845792 15 C 3.712586 3.813166 5.627337 2.951890 5.045018 16 C 1.733799 4.214864 7.177870 2.946260 4.277038 17 C 1.718231 6.318357 9.540453 4.991192 5.941469 18 C 2.540003 6.326114 8.794016 4.084029 5.338947 19 C 8.192957 11.532497 12.246203 7.959698 9.105703 20 C 3.986615 7.606325 9.488403 4.751474 6.028734 21 C 4.704467 8.684213 10.832518 6.068098 7.012039 22 C 6.078846 9.906074 11.624926 6.948561 7.908157 23 C 6.761700 10.171998 11.206889 6.744925 7.942655 24 C 6.293549 9.274585 9.913665 5.591176 7.088713 25 C 4.976628 7.961093 8.982767 4.460795 6.081180 26 C 5.265994 2.374412 3.622360 2.357831 2.980270 27 C 6.429244 3.622962 2.346724 2.644966 3.601993 28 C 7.598595 4.075527 1.344144 4.029299 4.603716 29 C 7.841547 3.614971 2.350917 4.942758 5.077223 30 C 6.922392 2.342446 3.607688 4.794741 4.654653 31 C 5.599796 1.355086 4.064863 3.684104 3.643599 32 H 8.067218 6.896225 6.646867 4.769989 3.124773 33 H 6.778962 3.356103 4.883353 4.247293 2.133569 34 H 4.136399 4.782827 5.735123 0.973763 3.224520 35 H 2.848598 2.276020 6.226741 3.356899 4.116544 36 H 2.454042 7.229075 10.619298 6.054105 6.868197 37 H 4.432058 8.692312 11.358740 6.573741 7.269962 38 H 6.777563 10.763507 12.667803 7.968864 8.753978 39 H 7.116450 9.716322 9.754255 5.774152 7.409465 40 H 4.916561 7.350083 7.983035 3.613475 5.589459 41 H 6.571787 4.511524 2.587565 2.246074 3.721380 42 H 8.875272 4.501304 2.595318 5.986036 6.039753 43 H 7.361216 2.554867 4.506134 5.764154 5.388074 44 H 4.142130 2.329779 6.143580 3.359989 2.075663 45 H 3.547438 3.864284 6.740447 2.712353 2.044631 46 H 4.204110 4.655285 5.512740 2.612636 5.166275 47 H 3.459490 4.389648 6.604388 3.936844 5.954441 48 H 4.608232 3.480272 4.908542 3.345442 5.238923 6 7 8 9 10 6 N 0.000000 7 N 2.261563 0.000000 8 N 4.460183 6.420372 0.000000 9 N 9.122853 11.214623 7.635215 0.000000 10 C 1.319962 1.359458 5.745223 9.903187 0.000000 11 C 2.203663 1.320927 5.642370 11.279278 2.087682 12 C 2.436588 3.601539 3.342528 9.970527 3.473454 13 C 3.301502 4.373152 2.956278 9.980198 4.271932 14 C 4.627856 5.866807 2.475056 10.048469 5.723861 15 C 5.746476 6.875810 3.184845 10.388515 6.758002 16 C 4.749405 6.432290 1.302628 8.895711 6.008182 17 C 6.078550 8.071805 2.304958 7.770329 7.396912 18 C 5.270210 7.376822 1.379660 6.872488 6.576055 19 C 8.192165 10.341414 6.483534 1.169233 9.058782 20 C 5.631653 7.859896 2.463522 5.397768 6.859609 21 C 6.532271 8.785007 3.728171 4.840454 7.723337 22 C 7.237603 9.493069 4.872680 3.517522 8.321873 23 C 7.146798 9.358934 5.080559 2.604993 8.133689 24 C 6.330164 8.492558 4.246762 3.519004 7.312911 25 C 5.519484 7.702650 2.866921 4.842127 6.634014 26 C 4.001297 4.279145 4.422000 11.323264 4.596734 27 C 4.346232 4.334275 5.189845 11.500305 4.675740 28 C 5.411346 4.870015 6.540806 12.815742 5.492395 29 C 6.104227 5.332662 7.210068 13.898792 6.171364 30 C 5.864558 5.283934 6.682439 13.761895 6.111388 31 C 4.881429 4.776438 5.351532 12.539139 5.373162 32 H 2.099047 2.151112 6.377059 9.616464 1.080750 33 H 3.231783 2.148222 6.119314 12.218359 3.147337 34 H 3.249798 4.993426 1.934913 8.142792 4.367669 35 H 5.105343 6.104403 3.316491 10.941786 6.141953 36 H 6.951338 8.971691 3.347701 7.727914 8.259184 37 H 6.909814 9.119340 4.068719 5.643339 8.128033 38 H 8.065115 10.305782 5.830296 3.497679 9.120777 39 H 6.578594 8.624666 4.886143 3.500413 7.436055 40 H 5.114174 7.181942 2.521522 5.655284 6.198370 41 H 4.137745 4.407381 4.940619 10.700781 4.479022 42 H 7.041589 6.041514 8.284777 14.901851 6.981231 43 H 6.662689 5.963726 7.440563 14.670251 6.885308 44 H 3.261143 3.971271 4.036583 10.884587 4.124815 45 H 2.517954 4.195151 2.732185 9.122181 3.752659 46 H 5.640789 6.901357 3.005825 9.666180 6.635610 47 H 6.653162 7.873559 3.488680 10.588042 7.728532 48 H 6.076238 6.861049 4.187255 11.345571 6.939410 11 12 13 14 15 11 C 0.000000 12 C 2.523279 0.000000 13 C 3.343132 1.553622 0.000000 14 C 4.760866 2.549616 1.563895 0.000000 15 C 5.837701 3.921509 2.560154 1.535540 0.000000 16 C 5.441735 2.968030 2.521751 1.506452 2.487283 17 C 7.225142 4.779892 4.813399 3.917013 4.680902 18 C 6.664995 4.356068 4.258551 3.669452 4.359870 19 C 10.317644 8.891034 8.892497 8.911792 9.281114 20 C 7.364777 5.318006 5.263435 4.932289 5.496616 21 C 8.348512 6.349100 6.500768 6.140440 6.786369 22 C 9.216002 7.418847 7.562156 7.336834 7.902646 23 C 9.203648 7.602478 7.590651 7.529969 7.945794 24 C 8.320199 6.767470 6.565632 6.588956 6.884859 25 C 7.356348 5.580592 5.316499 5.228911 5.573664 26 C 3.218621 2.512602 1.526220 2.537638 3.003762 27 C 3.602998 3.568704 2.532891 3.627692 3.679991 28 C 4.238723 4.703971 3.806383 4.777285 4.682533 29 C 4.545944 5.065161 4.350719 5.132224 5.124948 30 C 4.241710 4.383651 3.849032 4.427014 4.659837 31 C 3.582612 3.107617 2.563045 3.125138 3.627043 32 H 3.131145 4.459872 5.200096 6.632656 7.611961 33 H 1.080500 2.856259 3.534338 4.814539 5.836852 34 H 4.356249 2.649723 1.924301 2.493920 3.083540 35 H 4.877726 2.751100 2.166406 1.092267 2.154843 36 H 8.151245 5.738982 5.872720 4.953551 5.680034 37 H 8.599946 6.507268 6.794785 6.307852 7.064503 38 H 10.052886 8.277190 8.522069 8.267385 8.882043 39 H 8.560193 7.222799 6.905432 7.063146 7.224272 40 H 6.807108 5.102353 4.604441 4.604991 4.798270 41 H 3.904624 3.808352 2.724680 3.869216 3.829718 42 H 5.370449 6.109951 5.433567 6.183787 6.092534 43 H 4.899053 5.066338 4.698260 5.101804 5.373673 44 H 2.737696 1.090457 2.189984 2.810351 4.228873 45 H 3.310016 1.090358 2.180597 2.759850 4.196771 46 H 6.016542 4.218965 2.780410 2.169012 1.091974 47 H 6.795656 4.716187 3.511186 2.172071 1.092419 48 H 5.800705 4.242974 2.824724 2.173895 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431504 0.000000 18 C 2.226698 1.366012 0.000000 19 C 7.736132 6.614591 5.703259 0.000000 20 C 3.596739 2.537750 1.474808 4.228536 0.000000 21 C 4.718456 3.033378 2.503707 3.719902 1.400142 22 C 5.974232 4.410701 3.775688 2.453712 2.420963 23 C 6.317274 5.203430 4.267507 1.435760 2.792776 24 C 5.537838 4.940648 3.765015 2.454367 2.420921 25 C 4.154812 3.758292 2.487034 3.720913 1.399665 26 C 3.866642 6.244986 5.750842 10.264705 6.752663 27 C 4.881928 7.242941 6.558297 10.507731 7.369099 28 C 6.137299 8.536065 7.912010 11.844461 8.750600 29 C 6.584617 8.991406 8.552944 12.887798 9.542548 30 C 5.873312 8.213841 7.956077 12.699309 9.081673 31 C 4.527309 6.848686 6.598963 11.455203 7.748628 32 H 6.802495 8.012967 7.103726 8.868111 7.177794 33 H 5.699442 7.617702 7.193770 11.225556 8.045761 34 H 2.460716 4.204969 3.184506 7.077056 3.779571 35 H 2.120083 4.267090 4.329170 9.791642 5.699301 36 H 3.489912 1.079738 2.208674 6.611953 2.940165 37 H 4.825489 2.750371 2.729361 4.584808 2.161015 38 H 6.861629 5.075766 4.649038 2.674649 3.403894 39 H 6.178734 5.877740 4.633694 2.675830 3.403911 40 H 3.776121 4.025735 2.686602 4.594327 2.150628 41 H 4.903879 7.146173 6.287644 9.751520 6.911760 42 H 7.649683 10.058909 9.630700 13.907009 10.614524 43 H 6.516641 8.772019 8.654670 13.589612 9.855140 44 H 3.359495 5.104084 4.954744 9.788568 6.061049 45 H 2.576918 3.934958 3.508625 8.029530 4.421961 46 H 2.771783 4.803618 4.203642 8.596062 5.105706 47 H 2.697127 4.495538 4.415490 9.470887 5.611827 48 H 3.440081 5.713584 5.412876 10.254438 6.540293 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.407686 1.399503 0.000000 24 C 2.788414 2.425805 1.398900 0.000000 25 C 2.413763 2.788671 2.407852 1.386200 0.000000 26 C 8.015026 9.051677 9.002998 7.903307 6.699472 27 C 8.690180 9.593193 9.345683 8.133227 7.055890 28 C 10.073243 10.976720 10.706781 9.474428 8.421368 29 C 10.827392 11.830388 11.687470 10.511026 9.376755 30 C 10.301005 11.404057 11.423629 10.341650 9.118233 31 C 8.944172 10.071253 10.150663 9.119193 7.863561 32 H 7.952964 8.383126 8.087973 7.319067 6.832859 33 H 9.057477 10.012319 10.059241 9.158921 8.112087 34 H 5.104380 5.989327 5.823606 4.707270 3.524144 35 H 6.795793 8.063729 8.386803 7.533524 6.160714 36 H 2.939029 4.259401 5.272841 5.283614 4.283985 37 H 1.084436 2.133272 3.385610 3.872603 3.401439 38 H 2.147113 1.083890 2.156943 3.407447 3.872535 39 H 3.872391 3.407587 2.156381 1.083987 2.147774 40 H 3.395071 3.872186 3.390907 2.142571 1.083528 41 H 8.251697 9.040010 8.660573 7.395042 6.419255 42 H 11.905438 12.897484 12.726711 11.530682 10.418245 43 H 11.027103 12.182252 12.285396 11.250166 9.994226 44 H 7.009070 8.159369 8.470068 7.707562 6.482394 45 H 5.352746 6.438309 6.723700 6.011494 4.836278 46 H 6.461744 7.449867 7.323880 6.167304 4.935807 47 H 6.811858 7.970586 8.119232 7.152060 5.836211 48 H 7.844380 8.947389 8.941932 7.830271 6.547700 26 27 28 29 30 26 C 0.000000 27 C 1.393680 0.000000 28 C 2.405847 1.385383 0.000000 29 C 2.824875 2.428752 1.385025 0.000000 30 C 2.442892 2.786030 2.381062 1.390393 0.000000 31 C 1.394830 2.378990 2.720752 2.393888 1.384241 32 H 5.568246 5.506461 6.290788 7.059315 7.108555 33 H 3.043748 3.530389 3.907412 3.895979 3.449617 34 H 3.196940 3.608653 4.993132 5.876707 5.635176 35 H 2.756793 4.037501 4.995640 5.052502 4.097204 36 H 7.298743 8.318233 9.606199 10.031035 9.208976 37 H 8.317767 9.133257 10.501748 11.141501 10.490931 38 H 10.026445 10.612892 11.997378 12.820824 12.348590 39 H 8.125954 8.171254 9.459792 10.589598 10.562006 40 H 5.887190 6.128266 7.472780 8.477972 8.311050 41 H 2.145784 1.081629 2.146196 3.402921 3.867556 42 H 3.907847 3.404513 2.147306 1.083162 2.162455 43 H 3.409952 3.868944 3.377688 2.162441 1.083413 44 H 2.749617 3.990136 4.925563 4.983935 4.055000 45 H 3.461493 4.471188 5.692293 6.122274 5.430075 46 H 3.332038 3.675723 4.768130 5.474971 5.249052 47 H 4.010590 4.740590 5.663953 5.988564 5.426718 48 H 2.668957 3.202599 3.953209 4.269401 3.877165 31 32 33 34 35 31 C 0.000000 32 H 6.411125 0.000000 33 H 2.987413 4.162016 0.000000 34 H 4.435178 5.002980 4.922773 0.000000 35 H 2.822403 7.124993 4.725365 3.495676 0.000000 36 H 7.846318 8.828058 8.549158 5.245140 5.212083 37 H 9.112242 8.425422 9.242325 5.639122 6.810389 38 H 11.001106 9.140700 10.853042 7.012823 8.931837 39 H 9.415833 7.349235 9.425958 4.987827 8.069882 40 H 7.114099 6.461715 7.523963 2.737445 5.619807 41 H 3.366898 5.164957 4.108966 3.168214 4.519968 42 H 3.386786 7.820761 4.658909 6.929973 6.059739 43 H 2.135445 7.901492 3.970744 6.556807 4.570149 44 H 2.817644 5.160361 2.702548 3.630758 2.566030 45 H 4.112210 4.601186 3.799527 2.536290 3.068149 46 H 4.260259 7.381872 6.172637 2.655119 3.061287 47 H 4.435032 8.581443 6.760089 3.897587 2.513898 48 H 3.079604 7.834084 5.639776 3.749004 2.473997 36 37 38 39 40 36 H 0.000000 37 H 2.327945 0.000000 38 H 4.722935 2.457612 0.000000 39 H 6.295327 4.956535 4.302187 0.000000 40 H 4.752009 4.297595 4.956056 2.472405 0.000000 41 H 8.222112 8.806121 10.082017 7.330189 5.445974 42 H 11.094582 12.224513 13.892486 11.568618 9.499992 43 H 9.717983 11.133196 13.094887 11.523224 9.229268 44 H 5.995500 7.021509 8.961612 8.224645 6.053639 45 H 4.841781 5.467910 7.256627 6.578489 4.532988 46 H 5.813762 6.897169 8.475575 6.391444 4.053013 47 H 5.386295 6.998195 8.901825 7.567563 5.172280 48 H 6.710506 8.124660 9.937193 8.093321 5.707504 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950552 2.519193 0.000000 44 H 4.473117 5.981053 4.534598 0.000000 45 H 4.541109 7.177672 6.085630 1.772368 0.000000 46 H 3.513873 6.434598 6.084257 4.762269 4.408811 47 H 4.908285 6.907647 6.008178 4.910531 4.851007 48 H 3.559403 5.170312 4.576560 4.425627 4.754877 46 47 48 46 H 0.000000 47 H 1.776157 0.000000 48 H 1.774362 1.771371 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320331 0.0729754 0.0654778 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.0973592110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.0549115616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000703 -0.000231 0.000346 Rot= 1.000000 0.000000 -0.000013 -0.000019 Ang= 0.00 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 5.55D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1327 707. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2405 72. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438058 A.U. after 11 cycles NFock= 11 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 0.000020732 0.000063766 0.000040534 2 9 -0.000003809 -0.000005506 -0.000001349 3 9 0.000004864 0.000012641 0.000005608 4 8 -0.000026648 -0.000038500 -0.000009055 5 7 0.000032083 -0.000056343 -0.000053516 6 7 -0.000006309 0.000010825 0.000014018 7 7 -0.000003414 0.000006038 0.000007277 8 7 0.000016282 0.000036801 0.000016894 9 7 -0.015231638 0.008891088 -0.013706141 10 6 0.000000115 0.000001538 0.000002706 11 6 -0.000009097 0.000021421 0.000018455 12 6 -0.000006420 0.000038137 0.000002417 13 6 0.000013272 0.000040226 0.000024627 14 6 0.000011641 0.000075127 0.000012524 15 6 0.000007460 0.000007799 -0.000006470 16 6 -0.000022694 -0.000167020 -0.000052445 17 6 -0.000013408 -0.000003373 -0.000000212 18 6 0.000014296 -0.000002450 -0.000010095 19 6 0.014930551 -0.008730772 0.013434802 20 6 -0.000034413 0.000022332 -0.000020361 21 6 0.000017489 -0.000049344 0.000066359 22 6 -0.000160481 0.000129494 0.000094405 23 6 0.000339133 -0.000206159 0.000309122 24 6 0.000060868 0.000035237 -0.000215884 25 6 0.000087028 0.000008731 0.000022920 26 6 -0.000008212 -0.000028869 -0.000010561 27 6 -0.000010295 -0.000015946 -0.000007717 28 6 -0.000001788 -0.000004114 -0.000002266 29 6 -0.000002060 -0.000000795 -0.000000463 30 6 0.000010892 0.000019357 0.000008163 31 6 -0.000006874 -0.000011120 -0.000004268 32 1 0.000002783 -0.000004230 -0.000002613 33 1 0.000006624 -0.000010451 -0.000009342 34 1 0.000016582 0.000026440 0.000010316 35 1 -0.000010662 -0.000008027 0.000015353 36 1 -0.000005547 -0.000021379 -0.000005782 37 1 0.000005376 -0.000011576 0.000004571 38 1 0.000001272 0.000000607 -0.000007240 39 1 -0.000027797 -0.000043260 -0.000005352 40 1 -0.000013883 -0.000045091 -0.000000064 41 1 0.000005955 0.000011340 0.000004251 42 1 0.000002739 0.000007271 0.000003075 43 1 -0.000003211 -0.000003557 -0.000000945 44 1 -0.000005406 -0.000002369 0.000013224 45 1 0.000005644 -0.000000801 0.000001148 46 1 -0.000000205 0.000001925 -0.000001785 47 1 -0.000001358 0.000001261 -0.000000302 48 1 0.000001948 0.000001647 0.000001460 ------------------------------------------------------------------- Cartesian Forces: Max 0.015231638 RMS 0.002607413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022336307 RMS 0.001385683 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312684 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00001 0.00000 0.00002 0.00002 3.27643 R2 3.24699 -0.00002 0.00000 -0.00004 -0.00004 3.24695 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R6 1.84015 -0.00001 0.00000 -0.00001 -0.00001 1.84013 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46161 -0.00001 0.00000 -0.00002 -0.00002 2.46159 R14 2.60718 -0.00001 0.00000 -0.00002 -0.00002 2.60716 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95533 0.00000 0.00000 0.00001 0.00001 2.95534 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90175 0.00000 0.00000 0.00000 0.00000 2.90175 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06409 0.00000 0.00000 0.00000 0.00000 2.06408 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58139 0.00000 0.00000 0.00000 0.00000 2.58139 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78698 -0.00003 0.00000 -0.00007 -0.00007 2.78691 R32 2.71319 -0.00044 0.00000 -0.00097 -0.00097 2.71222 R33 2.64588 0.00006 0.00000 0.00013 0.00013 2.64602 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61833 -0.00008 0.00000 -0.00017 -0.00017 2.61816 R36 2.04929 -0.00001 0.00000 -0.00001 -0.00001 2.04927 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04826 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64354 0.00016 0.00000 0.00035 0.00035 2.64389 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61938 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04757 0.00000 0.00000 -0.00001 -0.00001 2.04756 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56305 0.00000 0.00000 0.00001 0.00001 1.56306 A2 1.86167 0.00000 0.00000 0.00001 0.00001 1.86168 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25679 0.00000 0.00000 0.00001 0.00001 2.25680 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95819 -0.00001 0.00000 -0.00003 -0.00003 1.95817 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90172 0.00000 0.00000 0.00001 0.00001 1.90173 A17 1.85928 0.00000 0.00000 -0.00001 -0.00001 1.85927 A18 1.93066 0.00000 0.00000 0.00000 0.00000 1.93066 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89757 0.00000 0.00000 -0.00001 -0.00001 1.89757 A21 1.91416 0.00000 0.00000 0.00001 0.00001 1.91417 A22 1.92952 0.00000 0.00000 0.00001 0.00001 1.92953 A23 1.86910 0.00000 0.00000 0.00000 0.00000 1.86910 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90824 -0.00001 0.00000 -0.00002 -0.00002 1.90823 A26 1.92696 0.00000 0.00000 0.00000 0.00000 1.92696 A27 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A28 1.92721 0.00000 0.00000 0.00001 0.00001 1.92722 A29 1.88458 -0.00001 0.00000 -0.00001 -0.00001 1.88457 A30 1.91457 0.00000 0.00000 0.00001 0.00001 1.91458 A31 1.90251 0.00000 0.00000 0.00001 0.00001 1.90252 A32 1.88987 0.00000 0.00000 -0.00001 -0.00001 1.88986 A33 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A34 1.92595 0.00000 0.00000 0.00000 0.00000 1.92596 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89896 0.00000 0.00000 0.00000 0.00000 1.89896 A37 1.89632 0.00000 0.00000 0.00000 0.00000 1.89631 A38 1.89106 0.00000 0.00000 0.00000 0.00000 1.89107 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98460 A40 2.14496 -0.00001 0.00000 -0.00001 -0.00001 2.14494 A41 2.15349 0.00001 0.00000 0.00001 0.00001 2.15351 A42 1.92617 -0.00001 0.00000 -0.00002 -0.00002 1.92615 A43 2.10969 0.00001 0.00000 0.00001 0.00001 2.10970 A44 2.24712 0.00000 0.00000 0.00001 0.00001 2.24713 A45 1.99266 0.00002 0.00000 0.00004 0.00004 1.99270 A46 2.08187 -0.00001 0.00000 -0.00002 -0.00002 2.08185 A47 2.20860 -0.00001 0.00000 -0.00002 -0.00002 2.20858 A48 2.11356 -0.00002 0.00000 -0.00005 -0.00005 2.11351 A49 2.09076 -0.00003 0.00000 -0.00006 -0.00006 2.09070 A50 2.07887 0.00005 0.00000 0.00011 0.00011 2.07898 A51 2.10661 0.00001 0.00000 0.00001 0.00001 2.10662 A52 2.10019 0.00001 0.00000 0.00001 0.00001 2.10021 A53 2.07624 -0.00001 0.00000 -0.00003 -0.00003 2.07622 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08819 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09518 0.00002 0.00000 0.00006 0.00006 2.09524 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09356 -0.00002 0.00000 -0.00004 -0.00004 2.09353 A59 2.09771 0.00004 0.00000 0.00009 0.00009 2.09780 A60 2.08849 -0.00005 0.00000 -0.00011 -0.00011 2.08838 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09973 A63 2.10635 0.00000 0.00000 0.00001 0.00001 2.10636 A64 2.08510 0.00001 0.00000 0.00001 0.00001 2.08512 A65 2.09172 -0.00001 0.00000 -0.00002 -0.00002 2.09170 A66 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08401 0.00000 0.00000 0.00000 0.00000 2.08401 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05149 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14103 -0.00001 0.00000 -0.00002 -0.00002 3.14101 A85 3.14246 0.00000 0.00000 0.00000 0.00000 3.14246 D1 0.00067 -0.00001 0.00000 -0.00002 -0.00002 0.00065 D2 3.12454 0.00005 0.00000 0.00011 0.00011 3.12465 D3 0.00765 0.00001 0.00000 0.00002 0.00002 0.00766 D4 -3.11407 0.00001 0.00000 0.00002 0.00002 -3.11405 D5 1.25169 -0.00002 0.00000 -0.00003 -0.00003 1.25166 D6 -0.86253 -0.00002 0.00000 -0.00004 -0.00004 -0.86258 D7 -2.96257 -0.00002 0.00000 -0.00005 -0.00005 -2.96262 D8 0.00565 0.00000 0.00000 0.00000 0.00000 0.00564 D9 3.08433 0.00001 0.00000 0.00003 0.00003 3.08436 D10 -0.00687 0.00000 0.00000 0.00000 0.00000 -0.00687 D11 -3.14123 0.00000 0.00000 -0.00001 -0.00001 -3.14124 D12 -3.07874 -0.00002 0.00000 -0.00004 -0.00004 -3.07878 D13 0.07008 -0.00002 0.00000 -0.00004 -0.00004 0.07003 D14 -1.58739 -0.00001 0.00000 -0.00003 -0.00003 -1.58743 D15 2.55417 -0.00002 0.00000 -0.00004 -0.00004 2.55413 D16 0.50988 -0.00001 0.00000 -0.00003 -0.00003 0.50985 D17 1.47758 0.00001 0.00000 0.00001 0.00001 1.47759 D18 -0.66405 0.00000 0.00000 0.00001 0.00001 -0.66404 D19 -2.70833 0.00001 0.00000 0.00001 0.00001 -2.70831 D20 -0.00282 0.00000 0.00000 0.00001 0.00001 -0.00281 D21 3.13179 0.00000 0.00000 0.00001 0.00001 3.13180 D22 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00111 D23 -3.13559 0.00000 0.00000 -0.00001 -0.00001 -3.13559 D24 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D25 3.13875 0.00000 0.00000 0.00001 0.00001 3.13876 D26 -0.00881 0.00001 0.00000 0.00001 0.00001 -0.00880 D27 -3.13258 -0.00005 0.00000 -0.00012 -0.00012 -3.13270 D28 0.01510 0.00000 0.00000 0.00000 0.00000 0.01510 D29 -3.13679 0.00001 0.00000 0.00003 0.00003 -3.13676 D30 0.94556 0.00000 0.00000 -0.00001 -0.00001 0.94555 D31 3.06835 0.00000 0.00000 0.00001 0.00001 3.06836 D32 -1.09898 0.00000 0.00000 0.00000 0.00000 -1.09898 D33 3.07067 0.00000 0.00000 0.00000 0.00000 3.07067 D34 -1.08973 0.00001 0.00000 0.00002 0.00002 -1.08971 D35 1.02613 0.00000 0.00000 0.00001 0.00001 1.02614 D36 -1.11721 0.00000 0.00000 0.00000 0.00000 -1.11721 D37 1.00559 0.00001 0.00000 0.00001 0.00001 1.00560 D38 3.12144 0.00000 0.00000 0.00001 0.00001 3.12145 D39 -1.03946 -0.00001 0.00000 -0.00002 -0.00002 -1.03949 D40 1.09225 0.00000 0.00000 -0.00001 -0.00001 1.09224 D41 -3.12776 -0.00001 0.00000 -0.00003 -0.00003 -3.12779 D42 3.13016 -0.00002 0.00000 -0.00004 -0.00004 3.13012 D43 -1.02132 -0.00001 0.00000 -0.00002 -0.00002 -1.02134 D44 1.04186 -0.00002 0.00000 -0.00004 -0.00004 1.04182 D45 1.02560 -0.00001 0.00000 -0.00002 -0.00002 1.02559 D46 -3.12587 0.00000 0.00000 -0.00001 -0.00001 -3.12587 D47 -1.06269 -0.00001 0.00000 -0.00002 -0.00002 -1.06271 D48 -0.02709 -0.00003 0.00000 -0.00006 -0.00006 -0.02715 D49 -3.13782 -0.00001 0.00000 -0.00002 -0.00002 -3.13785 D50 2.04567 -0.00003 0.00000 -0.00006 -0.00006 2.04561 D51 -1.06506 -0.00001 0.00000 -0.00002 -0.00002 -1.06509 D52 -2.12876 -0.00003 0.00000 -0.00007 -0.00007 -2.12883 D53 1.04369 -0.00001 0.00000 -0.00003 -0.00003 1.04366 D54 1.00573 0.00000 0.00000 0.00001 0.00001 1.00573 D55 3.10255 0.00000 0.00000 0.00001 0.00001 3.10256 D56 -1.08951 0.00001 0.00000 0.00001 0.00001 -1.08950 D57 -1.13327 0.00000 0.00000 -0.00001 -0.00001 -1.13328 D58 0.96355 0.00000 0.00000 0.00000 0.00000 0.96354 D59 3.05467 0.00000 0.00000 0.00000 0.00000 3.05467 D60 3.08336 0.00000 0.00000 -0.00001 -0.00001 3.08335 D61 -1.10300 0.00000 0.00000 0.00000 0.00000 -1.10301 D62 0.98812 0.00000 0.00000 0.00000 0.00000 0.98812 D63 2.37742 -0.00006 0.00000 -0.00014 -0.00014 2.37728 D64 -0.78361 0.00000 0.00000 0.00000 0.00000 -0.78361 D65 -1.75688 -0.00006 0.00000 -0.00013 -0.00013 -1.75701 D66 1.36528 0.00000 0.00000 0.00001 0.00001 1.36529 D67 0.31748 -0.00005 0.00000 -0.00012 -0.00012 0.31736 D68 -2.84354 0.00001 0.00000 0.00002 0.00002 -2.84352 D69 -0.01430 -0.00001 0.00000 -0.00001 -0.00001 -0.01431 D70 3.13848 -0.00002 0.00000 -0.00004 -0.00004 3.13844 D71 3.10542 -0.00001 0.00000 -0.00002 -0.00002 3.10540 D72 -0.02499 -0.00002 0.00000 -0.00005 -0.00005 -0.02504 D73 2.84656 -0.00007 0.00000 -0.00015 -0.00015 2.84641 D74 -0.29336 -0.00007 0.00000 -0.00015 -0.00015 -0.29350 D75 -0.30673 -0.00005 0.00000 -0.00011 -0.00011 -0.30685 D76 2.83654 -0.00005 0.00000 -0.00011 -0.00011 2.83642 D77 3.13114 0.00002 0.00000 0.00004 0.00004 3.13118 D78 -0.02875 0.00000 0.00000 0.00000 0.00000 -0.02874 D79 -0.01213 0.00002 0.00000 0.00004 0.00004 -0.01208 D80 3.11118 0.00000 0.00000 0.00001 0.00001 3.11118 D81 -3.13560 0.00001 0.00000 0.00002 0.00002 -3.13558 D82 0.00088 -0.00003 0.00000 -0.00007 -0.00007 0.00081 D83 0.00764 0.00001 0.00000 0.00002 0.00002 0.00766 D84 -3.13906 -0.00003 0.00000 -0.00007 -0.00007 -3.13914 D85 0.00815 -0.00003 0.00000 -0.00007 -0.00007 0.00808 D86 3.13961 -0.00001 0.00000 -0.00002 -0.00002 3.13959 D87 -3.11540 -0.00002 0.00000 -0.00003 -0.00003 -3.11543 D88 0.01605 0.00001 0.00000 0.00001 0.00001 0.01607 D89 3.13791 0.00003 0.00000 0.00006 0.00006 3.13797 D90 0.00039 0.00002 0.00000 0.00004 0.00004 0.00043 D91 0.00643 0.00001 0.00000 0.00001 0.00001 0.00644 D92 -3.13109 -0.00001 0.00000 -0.00001 -0.00001 -3.13110 D93 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00133 0.00002 0.00000 0.00004 0.00004 0.00137 D95 -0.00481 0.00001 0.00000 0.00002 0.00002 -0.00479 D96 3.13885 0.00003 0.00000 0.00006 0.00006 3.13891 D97 0.00073 -0.00002 0.00000 -0.00005 -0.00005 0.00068 D98 -3.13573 0.00002 0.00000 0.00004 0.00004 -3.13569 D99 3.14025 -0.00004 0.00000 -0.00009 -0.00009 3.14016 D100 0.00379 0.00000 0.00000 0.00000 0.00000 0.00379 D101 -3.11108 0.00003 0.00000 0.00006 0.00006 -3.11102 D102 0.02541 0.00000 0.00000 0.00001 0.00001 0.02542 D103 0.00131 0.00001 0.00000 0.00003 0.00003 0.00134 D104 3.13780 -0.00001 0.00000 -0.00002 -0.00002 3.13778 D105 -0.02163 -0.00002 0.00000 -0.00004 -0.00004 -0.02167 D106 3.10983 -0.00002 0.00000 -0.00005 -0.00005 3.10978 D107 -3.13327 0.00000 0.00000 -0.00001 -0.00001 -3.13329 D108 -0.00182 -0.00001 0.00000 -0.00002 -0.00002 -0.00184 D109 3.14013 -0.00002 0.00000 -0.00004 -0.00004 3.14009 D110 0.00006 -0.00001 0.00000 -0.00002 -0.00002 0.00005 D111 0.00368 0.00000 0.00000 0.00001 0.00001 0.00369 D112 -3.13639 0.00002 0.00000 0.00003 0.00003 -3.13636 D113 -3.14107 0.00001 0.00000 0.00002 0.00002 -3.14105 D114 0.00002 0.00001 0.00000 0.00002 0.00002 0.00004 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.14008 0.00000 0.00000 -0.00001 -0.00001 3.14007 D117 0.00053 0.00000 0.00000 0.00001 0.00001 0.00054 D118 3.14115 0.00000 0.00000 0.00001 0.00001 3.14116 D119 -3.14056 0.00001 0.00000 0.00002 0.00002 -3.14054 D120 0.00007 0.00001 0.00000 0.00002 0.00002 0.00008 D121 3.13254 0.00000 0.00000 -0.00001 -0.00001 3.13253 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00810 0.00000 0.00000 -0.00001 -0.00001 -0.00811 D124 -3.13974 0.00000 0.00000 0.00000 0.00000 -3.13973 Item Value Threshold Converged? Maximum Force 0.022336 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032799 0.000006 NO RMS Displacement 0.003127 0.000004 NO Predicted change in Energy=-6.505039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994390 7.920328 6.673102 2 9 0 -2.008924 10.817993 2.840714 3 9 0 2.396405 9.466292 -0.012135 4 8 0 1.073295 8.393548 4.463333 5 7 0 1.123892 11.163949 5.087012 6 7 0 2.151905 10.897372 5.924068 7 7 0 2.718523 12.532096 4.467604 8 7 0 -0.509627 7.362915 6.487629 9 7 0 3.777192 4.296896 11.975003 10 6 0 3.079151 11.742488 5.513832 11 6 0 1.482319 12.133576 4.227132 12 6 0 -0.101286 10.396098 5.143816 13 6 0 -0.064100 9.169820 4.190608 14 6 0 -1.364787 8.320566 4.371614 15 6 0 -1.374711 7.105049 3.433372 16 6 0 -1.497683 7.860567 5.799949 17 6 0 -2.210622 7.229990 8.037429 18 6 0 -0.890561 7.007866 7.765231 19 6 0 2.997935 4.751804 11.273754 20 6 0 0.110418 6.432234 8.682637 21 6 0 -0.117971 6.382628 10.063206 22 6 0 0.822785 5.828871 10.916357 23 6 0 2.018321 5.322401 10.393583 24 6 0 2.262627 5.375344 9.017011 25 6 0 1.311939 5.926931 8.172466 26 6 0 0.058734 9.654325 2.748556 27 6 0 1.180807 9.325285 1.990250 28 6 0 1.302159 9.798970 0.694031 29 6 0 0.340955 10.601569 0.102239 30 6 0 -0.784068 10.936316 0.847530 31 6 0 -0.903720 10.461603 2.142310 32 1 0 4.047891 11.795641 5.990003 33 1 0 0.819936 12.513492 3.462677 34 1 0 0.913535 7.954602 5.317737 35 1 0 -2.219496 8.958618 4.136221 36 1 0 -2.760150 7.013047 8.941195 37 1 0 -1.029517 6.793900 10.482639 38 1 0 0.640177 5.795475 11.984224 39 1 0 3.190447 4.984621 8.615144 40 1 0 1.495581 5.964522 7.105282 41 1 0 1.954662 8.704323 2.420919 42 1 0 0.470714 10.954527 -0.913548 43 1 0 -1.567853 11.561204 0.436459 44 1 0 -0.939909 11.048294 4.897950 45 1 0 -0.209579 10.060648 6.175624 46 1 0 -0.494480 6.484320 3.613085 47 1 0 -2.270503 6.502793 3.601369 48 1 0 -1.367731 7.427292 2.389734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904569 0.000000 3 F 8.725999 5.419665 0.000000 4 O 4.653287 4.243926 4.788654 0.000000 5 N 5.476951 3.870410 5.522919 2.840186 0.000000 6 N 5.992345 5.179370 6.111160 3.092940 1.352234 7 N 7.666160 5.285232 5.437920 4.453580 2.190512 8 N 2.553264 5.242656 7.424024 2.768686 4.367833 9 N 9.332402 12.626919 13.127097 8.973226 10.081707 10 C 7.269162 5.821406 6.015274 4.042574 2.083248 11 C 6.616279 3.980163 5.091300 3.769735 1.344635 12 C 4.103438 3.020159 5.804035 2.419278 1.447025 13 C 4.038639 2.884619 4.879039 1.403797 2.488255 14 C 2.848270 2.999284 5.888676 2.440899 3.845795 15 C 3.712666 3.813059 5.627459 2.951912 5.045018 16 C 1.733811 4.214832 7.177923 2.946275 4.277062 17 C 1.718210 6.318250 9.540504 4.991206 5.941377 18 C 2.539966 6.326031 8.794056 4.084039 5.338904 19 C 8.192283 11.531845 12.245796 7.959169 9.105131 20 C 3.986538 7.606218 9.488430 4.751464 6.028663 21 C 4.704371 8.684040 10.832523 6.068071 7.011829 22 C 6.078669 9.905852 11.624931 6.948513 7.907905 23 C 6.761543 10.171826 11.206861 6.744840 7.942504 24 C 6.293416 9.274439 9.913587 5.591068 7.088692 25 C 4.976564 7.961043 8.982808 4.460809 6.081262 26 C 5.265964 2.374411 3.622357 2.357828 2.980252 27 C 6.429252 3.622962 2.346722 2.644964 3.601924 28 C 7.598613 4.075528 1.344143 4.029296 4.603610 29 C 7.841545 3.614972 2.350916 4.942755 5.077128 30 C 6.922355 2.342446 3.607686 4.794736 4.654604 31 C 5.599737 1.355087 4.064861 3.684100 3.643593 32 H 8.067118 6.896291 6.646724 4.770029 3.124772 33 H 6.778870 3.356190 4.883134 4.247287 2.133571 34 H 4.136431 4.782825 5.735123 0.973757 3.224498 35 H 2.848556 2.275951 6.226807 3.356900 4.116519 36 H 2.454032 7.228957 10.619349 6.054117 6.868077 37 H 4.431945 8.692041 11.358649 6.573640 7.269614 38 H 6.777396 10.763233 12.667748 7.968774 8.753628 39 H 7.116327 9.716261 9.754272 5.774136 7.409619 40 H 4.916482 7.350120 7.983200 3.613638 5.589776 41 H 6.571820 4.511524 2.587564 2.246073 3.721289 42 H 8.875279 4.501304 2.595318 5.986032 6.039638 43 H 7.361161 2.554867 4.506133 5.764150 5.388037 44 H 4.142008 2.329818 6.143505 3.359994 2.075667 45 H 3.547340 3.864303 6.740383 2.712366 2.044625 46 H 4.204209 4.655193 5.512857 2.612661 5.166287 47 H 3.459619 4.389529 6.604526 3.936868 5.954446 48 H 4.608291 3.480138 4.908687 3.345455 5.238902 6 7 8 9 10 6 N 0.000000 7 N 2.261563 0.000000 8 N 4.460240 6.420427 0.000000 9 N 9.100640 11.193763 7.608453 0.000000 10 C 1.319962 1.359458 5.745282 9.882855 0.000000 11 C 2.203665 1.320926 5.642420 11.256531 2.087683 12 C 2.436583 3.601538 3.342570 9.945248 3.473450 13 C 3.301514 4.373170 2.956299 9.954784 4.271952 14 C 4.627868 5.866824 2.475058 10.022045 5.723880 15 C 5.746503 6.875830 3.184862 10.362783 6.758036 16 C 4.749430 6.432319 1.302618 8.868785 6.008210 17 C 6.078456 8.071707 2.304980 7.743478 7.396815 18 C 5.270175 7.376785 1.379652 6.845397 6.576022 19 C 8.191636 10.340923 6.482892 1.142774 9.058309 20 C 5.631592 7.859837 2.463470 5.370714 6.859556 21 C 6.532052 8.784783 3.728151 4.814306 7.723114 22 C 7.237348 9.492811 4.872601 3.492306 8.321618 23 C 7.146657 9.358804 5.080423 2.578018 8.133563 24 C 6.330193 8.492588 4.246599 3.493805 7.312968 25 C 5.519612 7.702772 2.866850 4.815991 6.634160 26 C 4.001301 4.279156 4.422020 11.298509 4.596749 27 C 4.346195 4.334222 5.189882 11.476985 4.675704 28 C 5.411270 4.869899 6.540849 12.792925 5.492308 29 C 6.104157 5.332558 7.210102 13.875127 6.171285 30 C 5.864528 5.283899 6.682456 13.737089 6.111362 31 C 4.881438 4.776461 5.351539 12.513848 5.373183 32 H 2.099046 2.151112 6.377120 9.598160 1.080750 33 H 3.231785 2.148222 6.119356 12.194979 3.147338 34 H 3.249783 4.993411 1.934975 8.117792 4.367657 35 H 5.105322 6.104391 3.316480 10.915054 6.141938 36 H 6.951210 8.971553 3.347723 7.701838 8.259047 37 H 6.909450 9.118956 4.068682 5.618419 8.127652 38 H 8.064748 10.305394 5.830221 3.476591 9.120390 39 H 6.578836 8.624916 4.886016 3.479351 7.436349 40 H 5.114590 7.182336 2.521479 5.630356 6.198814 41 H 4.137683 4.407295 4.940670 10.678367 4.478955 42 H 7.041496 6.041371 8.284816 14.878562 6.981121 43 H 6.662666 5.963705 7.440573 14.645056 6.885290 44 H 3.261136 3.971271 4.036612 10.858963 4.124810 45 H 2.517935 4.195137 2.732241 9.096592 3.752639 46 H 5.640836 6.901391 3.005854 9.641249 6.635663 47 H 6.653191 7.873579 3.488695 10.562119 7.728566 48 H 6.076249 6.861052 4.187270 11.320202 6.939428 11 12 13 14 15 11 C 0.000000 12 C 2.523281 0.000000 13 C 3.343141 1.553624 0.000000 14 C 4.760875 2.549620 1.563900 0.000000 15 C 5.837701 3.921509 2.560154 1.535539 0.000000 16 C 5.441762 2.968055 2.521762 1.506453 2.487291 17 C 7.225049 4.779804 4.813369 3.917013 4.680993 18 C 6.664954 4.356018 4.258523 3.669429 4.359914 19 C 10.317099 8.890408 8.891900 8.911170 9.280592 20 C 7.364709 5.317922 5.263379 4.932236 5.496642 21 C 8.348298 6.348906 6.500673 6.140388 6.786456 22 C 9.215748 7.418604 7.562023 7.336734 7.902700 23 C 9.203505 7.602314 7.590521 7.529842 7.945755 24 C 8.320187 6.767399 6.565506 6.588792 6.884703 25 C 7.356435 5.580626 5.316485 5.228846 5.573604 26 C 3.218613 2.512589 1.526220 2.537645 3.003755 27 C 3.602921 3.568666 2.532891 3.627728 3.680044 28 C 4.238590 4.703914 3.806382 4.777331 4.682609 29 C 4.545822 5.065106 4.350717 5.132260 5.124999 30 C 4.241656 4.383617 3.849029 4.427025 4.659833 31 C 3.582619 3.107609 2.563043 3.125127 3.627000 32 H 3.131146 4.459868 5.200118 6.632678 7.612005 33 H 1.080500 2.856263 3.534338 4.814542 5.836831 34 H 4.356231 2.649719 1.924303 2.493958 3.083608 35 H 4.877710 2.751074 2.166401 1.092266 2.154849 36 H 8.151119 5.738874 5.872685 4.953555 5.680143 37 H 8.599584 6.506956 6.794607 6.307753 7.064569 38 H 10.052522 8.276876 8.521893 8.267272 8.882107 39 H 8.560368 7.222860 6.905396 7.063019 7.224102 40 H 6.807433 5.102567 4.604548 4.604953 4.798156 41 H 3.904521 3.808306 2.724681 3.869267 3.829812 42 H 5.370297 6.109885 5.433564 6.183831 6.092602 43 H 4.899016 5.066310 4.698257 5.101805 5.373649 44 H 2.737704 1.090458 2.189986 2.810347 4.228856 45 H 3.310011 1.090358 2.180602 2.759862 4.196789 46 H 6.016551 4.218975 2.780409 2.169010 1.091974 47 H 6.795658 4.716193 3.511190 2.172073 1.092419 48 H 5.800683 4.242954 2.824713 2.173890 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431507 0.000000 18 C 2.226663 1.366013 0.000000 19 C 7.735472 6.613946 5.702627 0.000000 20 C 3.596667 2.537703 1.474770 4.227941 0.000000 21 C 4.718397 3.033313 2.503698 3.719393 1.400211 22 C 5.974109 4.410546 3.775602 2.453382 2.420953 23 C 6.317122 5.203299 4.267390 1.435244 2.792697 24 C 5.537666 4.940572 3.764927 2.454052 2.420914 25 C 4.154728 3.758276 2.487020 3.720415 1.399735 26 C 3.866652 6.244962 5.750821 10.264142 6.752619 27 C 4.881958 7.242957 6.558308 10.507242 7.369093 28 C 6.137338 8.536086 7.912026 11.843989 8.750599 29 C 6.584647 8.991403 8.552940 12.887282 9.542523 30 C 5.873323 8.213802 7.956045 12.698735 9.081617 31 C 4.527307 6.848630 6.598918 11.454605 7.748559 32 H 6.802523 8.012871 7.103699 8.867698 7.177751 33 H 5.699466 7.617613 7.193726 11.224990 8.045689 34 H 2.460760 4.205014 3.184541 7.076495 3.779571 35 H 2.120076 4.267043 4.329113 9.790978 5.699212 36 H 3.489920 1.079740 2.208683 6.611323 2.940128 37 H 4.825406 2.750316 2.729358 4.584363 2.161079 38 H 6.861509 5.075636 4.648973 2.674516 3.403906 39 H 6.178588 5.877668 4.633627 2.675719 3.403926 40 H 3.776044 4.025699 2.686592 4.593900 2.150693 41 H 4.903922 7.146217 6.287681 9.751077 6.911782 42 H 7.649721 10.058913 9.630702 13.906508 10.614506 43 H 6.516645 8.771961 8.654624 13.589014 9.855069 44 H 3.359512 5.103967 4.954674 9.787915 6.060945 45 H 2.576956 3.934858 3.508571 8.028879 4.421867 46 H 2.771795 4.803747 4.203724 8.595605 5.105779 47 H 2.697139 4.495668 4.415551 9.470370 5.611867 48 H 3.440084 5.713655 5.412909 10.253930 6.540313 21 22 23 24 25 21 C 0.000000 22 C 1.385472 0.000000 23 C 2.407690 1.399683 0.000000 24 C 2.788618 2.426180 1.399085 0.000000 25 C 2.413959 2.788875 2.407860 1.386114 0.000000 26 C 8.014944 9.051565 9.002887 7.903186 6.699462 27 C 8.690148 9.593147 9.345614 8.133126 7.055906 28 C 10.073211 10.976676 10.706720 9.474331 8.421388 29 C 10.827324 11.830298 11.687383 10.510918 9.376760 30 C 10.300894 11.403913 11.423508 10.341526 9.118216 31 C 8.944050 10.071093 10.150528 9.119062 7.863535 32 H 7.952741 8.382876 8.087861 7.319163 6.833033 33 H 9.057270 10.012068 10.059094 9.158883 8.112150 34 H 5.104369 5.989283 5.823508 4.707149 3.524154 35 H 6.795681 8.063561 8.386640 7.533352 6.160636 36 H 2.938953 4.259220 5.272712 5.283569 4.283982 37 H 1.084429 2.133170 3.385640 3.872800 3.401610 38 H 2.147055 1.083882 2.157132 3.407815 3.872730 39 H 3.872587 3.407956 2.156575 1.083979 2.147720 40 H 3.395243 3.872383 3.390944 2.142475 1.083523 41 H 8.251704 9.040012 8.660531 7.394955 6.419291 42 H 11.905375 12.897401 12.726631 11.530579 10.418256 43 H 11.026969 12.182078 12.285260 11.250036 9.994200 44 H 7.008843 8.159085 8.469885 7.707481 6.482410 45 H 5.352524 6.438032 6.723518 6.011436 4.836323 46 H 6.461901 7.450005 7.323891 6.167162 4.935767 47 H 6.811988 7.970675 8.119206 7.151894 5.836133 48 H 7.844450 8.947435 8.941896 7.830120 6.547649 26 27 28 29 30 26 C 0.000000 27 C 1.393680 0.000000 28 C 2.405847 1.385383 0.000000 29 C 2.824874 2.428752 1.385026 0.000000 30 C 2.442890 2.786030 2.381063 1.390393 0.000000 31 C 1.394829 2.378990 2.720752 2.393887 1.384241 32 H 5.568266 5.506437 6.290712 7.059246 7.108537 33 H 3.043721 3.530288 3.907246 3.895821 3.449537 34 H 3.196941 3.608652 4.993132 5.876708 5.635176 35 H 2.756801 4.037536 4.995689 5.052545 4.097222 36 H 7.298714 8.318246 9.606218 10.031026 9.208927 37 H 8.317594 9.133133 10.501619 11.141331 10.490719 38 H 10.026283 10.612791 11.997276 12.820672 12.348387 39 H 8.125923 8.171245 9.459789 10.589583 10.561972 40 H 5.887294 6.128406 7.472920 8.478088 8.311136 41 H 2.145785 1.081629 2.146196 3.402921 3.867556 42 H 3.907846 3.404513 2.147307 1.083162 2.162454 43 H 3.409950 3.868944 3.377688 2.162441 1.083413 44 H 2.749606 3.990102 4.925506 4.983876 4.054963 45 H 3.461486 4.471161 5.692248 6.122229 5.430047 46 H 3.332025 3.675768 4.768196 5.475010 5.249040 47 H 4.010585 4.740645 5.664036 5.988622 5.426715 48 H 2.668938 3.202657 3.953299 4.269458 3.877151 31 32 33 34 35 31 C 0.000000 32 H 6.411151 0.000000 33 H 2.987409 4.162016 0.000000 34 H 4.435178 5.002970 4.922752 0.000000 35 H 2.822395 7.124980 4.725351 3.495698 0.000000 36 H 7.846254 8.827919 8.549039 5.245182 5.212037 37 H 9.112023 8.425038 9.241974 5.639051 6.810219 38 H 11.000892 9.140305 10.852687 7.012746 8.931649 39 H 9.415791 7.349597 9.426089 4.987787 8.069751 40 H 7.114174 6.462203 7.524232 2.737611 5.619762 41 H 3.366898 5.164902 4.108848 3.168214 4.520013 42 H 3.386785 7.820658 4.658720 6.929975 6.059790 43 H 2.135444 7.901480 3.970690 6.556808 4.570156 44 H 2.817636 5.160354 2.702568 3.630757 2.565993 45 H 4.112204 4.601164 3.799530 2.536293 3.068126 46 H 4.260216 7.381938 6.172620 2.655198 3.061291 47 H 4.434989 8.581487 6.760071 3.897662 2.513910 48 H 3.079540 7.834115 5.639727 3.749057 2.474000 36 37 38 39 40 36 H 0.000000 37 H 2.327910 0.000000 38 H 4.722788 2.457537 0.000000 39 H 6.295270 4.956725 4.302564 0.000000 40 H 4.751971 4.297736 4.956245 2.472339 0.000000 41 H 8.222156 8.806042 10.081967 7.330196 5.446146 42 H 11.094580 12.224345 13.892338 11.568609 9.500112 43 H 9.717913 11.132957 13.094651 11.523183 9.229337 44 H 5.995358 7.021157 8.961252 8.224688 6.053813 45 H 4.841659 5.467570 7.256281 6.578563 4.533220 46 H 5.813912 6.897310 8.475725 6.391274 4.052897 47 H 5.386452 6.998334 8.901945 7.567349 5.172092 48 H 6.710594 8.124696 9.937241 8.093167 5.707420 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950552 2.519193 0.000000 44 H 4.473078 5.980984 4.534566 0.000000 45 H 4.541075 7.177617 6.085605 1.772364 0.000000 46 H 3.513968 6.434653 6.084228 4.762263 4.408843 47 H 4.908382 6.907727 6.008152 4.910518 4.851034 48 H 3.559505 5.170391 4.576522 4.425588 4.754875 46 47 48 46 H 0.000000 47 H 1.776158 0.000000 48 H 1.774359 1.771371 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321800 0.0730285 0.0655298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9836629020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.9412050060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000272 0.000268 -0.000407 Rot= 1.000000 -0.000002 0.000018 0.000010 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3156 1759. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2404 72. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390103 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011111 0.000086146 -0.000006010 2 9 -0.000002886 -0.000003457 -0.000003246 3 9 0.000007294 0.000010857 0.000002818 4 8 -0.000021506 -0.000030678 -0.000018667 5 7 0.000033856 -0.000053249 -0.000053078 6 7 -0.000007037 0.000011989 0.000011919 7 7 0.000000348 0.000007080 0.000006867 8 7 0.000003170 0.000051991 0.000014949 9 7 0.029595930 -0.017264010 0.026617488 10 6 0.000000212 0.000002566 0.000001913 11 6 -0.000010405 0.000018360 0.000020778 12 6 -0.000009073 0.000033915 0.000003948 13 6 0.000007335 0.000035087 0.000025040 14 6 0.000012415 0.000069325 0.000015782 15 6 0.000009185 0.000013008 -0.000009040 16 6 -0.000058107 -0.000147327 -0.000062853 17 6 0.000015305 -0.000014294 -0.000004918 18 6 -0.000023389 -0.000003277 0.000003218 19 6 -0.029021763 0.016915287 -0.026102140 20 6 0.000062148 -0.000026122 0.000060803 21 6 -0.000068512 0.000025875 -0.000136490 22 6 0.000388135 -0.000106684 -0.000167317 23 6 -0.000667708 0.000383702 -0.000605767 24 6 -0.000075234 0.000018547 0.000427686 25 6 -0.000111634 0.000097689 -0.000034934 26 6 -0.000006066 -0.000029519 -0.000008767 27 6 -0.000009636 -0.000012573 -0.000007826 28 6 -0.000004587 -0.000002151 -0.000000324 29 6 -0.000001003 -0.000001296 -0.000001141 30 6 0.000009663 0.000019285 0.000008220 31 6 -0.000007283 -0.000011345 -0.000003790 32 1 0.000002928 -0.000004032 -0.000002522 33 1 0.000006346 -0.000010513 -0.000009196 34 1 0.000006360 0.000017282 0.000023497 35 1 -0.000010853 -0.000009308 0.000013428 36 1 0.000000407 -0.000022518 -0.000009416 37 1 -0.000019887 0.000003290 -0.000013421 38 1 0.000000540 -0.000001365 0.000012595 39 1 -0.000008149 -0.000048219 -0.000009345 40 1 -0.000032919 -0.000031626 -0.000017487 41 1 0.000005009 0.000010590 0.000004765 42 1 0.000002666 0.000007076 0.000002775 43 1 -0.000003153 -0.000003357 -0.000001051 44 1 -0.000004889 -0.000001900 0.000012645 45 1 0.000004884 -0.000003417 -0.000000133 46 1 -0.000000149 0.000001546 -0.000001190 47 1 -0.000001509 0.000001932 0.000001037 48 1 0.000002092 -0.000000186 -0.000002103 ------------------------------------------------------------------- Cartesian Forces: Max 0.029595930 RMS 0.005064604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043387268 RMS 0.002691529 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312216 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27643 -0.00002 0.00000 -0.00002 -0.00002 3.27641 R2 3.24695 0.00004 0.00000 0.00004 0.00004 3.24699 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R6 1.84013 0.00001 0.00000 0.00001 0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46159 0.00002 0.00000 0.00002 0.00002 2.46161 R14 2.60716 0.00001 0.00000 0.00001 0.00001 2.60718 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95534 -0.00001 0.00000 -0.00001 -0.00001 2.95534 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90175 0.00000 0.00000 0.00000 0.00000 2.90175 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58139 0.00000 0.00000 0.00000 0.00000 2.58139 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78691 0.00006 0.00000 0.00007 0.00007 2.78698 R32 2.71222 0.00085 0.00000 0.00098 0.00098 2.71319 R33 2.64602 -0.00012 0.00000 -0.00013 -0.00013 2.64588 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61816 0.00015 0.00000 0.00017 0.00017 2.61834 R36 2.04927 0.00001 0.00000 0.00002 0.00002 2.04929 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04826 R39 2.64389 -0.00030 0.00000 -0.00035 -0.00035 2.64354 R40 2.61938 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04756 0.00001 0.00000 0.00001 0.00001 2.04757 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56306 -0.00001 0.00000 -0.00001 -0.00001 1.56305 A2 1.86168 -0.00001 0.00000 -0.00001 -0.00001 1.86168 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11154 A5 2.25680 0.00000 0.00000 0.00000 0.00000 2.25680 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95817 0.00002 0.00000 0.00003 0.00003 1.95819 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A17 1.85927 0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.93066 0.00000 0.00000 0.00000 0.00000 1.93066 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89757 0.00000 0.00000 0.00000 0.00000 1.89756 A21 1.91417 0.00000 0.00000 0.00001 0.00001 1.91417 A22 1.92953 0.00000 0.00000 -0.00001 -0.00001 1.92952 A23 1.86910 0.00000 0.00000 0.00000 0.00000 1.86910 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90823 -0.00001 0.00000 -0.00001 -0.00001 1.90821 A26 1.92696 0.00001 0.00000 0.00001 0.00001 1.92697 A27 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A28 1.92722 -0.00002 0.00000 -0.00002 -0.00002 1.92720 A29 1.88457 0.00000 0.00000 0.00000 0.00000 1.88457 A30 1.91458 0.00001 0.00000 0.00002 0.00002 1.91459 A31 1.90252 0.00000 0.00000 0.00000 0.00000 1.90252 A32 1.88986 0.00000 0.00000 0.00000 0.00000 1.88986 A33 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A34 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89896 0.00000 0.00000 0.00000 0.00000 1.89896 A37 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A38 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A39 1.98460 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14494 0.00001 0.00000 0.00002 0.00002 2.14496 A41 2.15351 -0.00001 0.00000 -0.00001 -0.00001 2.15349 A42 1.92615 0.00002 0.00000 0.00002 0.00002 1.92616 A43 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A44 2.24713 -0.00001 0.00000 -0.00001 -0.00001 2.24712 A45 1.99270 -0.00003 0.00000 -0.00003 -0.00003 1.99267 A46 2.08185 0.00001 0.00000 0.00001 0.00001 2.08186 A47 2.20858 0.00002 0.00000 0.00002 0.00002 2.20861 A48 2.11351 0.00004 0.00000 0.00005 0.00005 2.11356 A49 2.09070 0.00004 0.00000 0.00005 0.00005 2.09075 A50 2.07898 -0.00009 0.00000 -0.00010 -0.00010 2.07887 A51 2.10662 -0.00001 0.00000 -0.00002 -0.00002 2.10661 A52 2.10021 -0.00001 0.00000 -0.00002 -0.00002 2.10019 A53 2.07622 0.00003 0.00000 0.00003 0.00003 2.07625 A54 2.08819 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09524 -0.00005 0.00000 -0.00005 -0.00005 2.09518 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09353 0.00003 0.00000 0.00003 0.00003 2.09356 A59 2.09780 -0.00007 0.00000 -0.00008 -0.00008 2.09771 A60 2.08838 0.00009 0.00000 0.00011 0.00011 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0.00000 -0.00002 -0.00002 -0.02169 D106 3.10978 -0.00002 0.00000 -0.00003 -0.00003 3.10975 D107 -3.13329 0.00000 0.00000 0.00000 0.00000 -3.13329 D108 -0.00184 -0.00001 0.00000 -0.00001 -0.00001 -0.00185 D109 3.14009 -0.00002 0.00000 -0.00002 -0.00002 3.14007 D110 0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00004 D111 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D112 -3.13636 0.00001 0.00000 0.00002 0.00002 -3.13634 D113 -3.14105 0.00001 0.00000 0.00001 0.00001 -3.14103 D114 0.00004 0.00001 0.00000 0.00001 0.00001 0.00004 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.14007 0.00000 0.00000 -0.00001 -0.00001 3.14007 D117 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D118 3.14116 0.00000 0.00000 0.00000 0.00000 3.14116 D119 -3.14054 0.00001 0.00000 0.00001 0.00001 -3.14053 D120 0.00008 0.00001 0.00000 0.00001 0.00001 0.00009 D121 3.13253 0.00000 0.00000 0.00000 0.00000 3.13253 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D124 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 Item Value Threshold Converged? Maximum Force 0.043387 0.000002 NO RMS Force 0.002692 0.000001 NO Maximum Displacement 0.033048 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.112062D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994968 7.920816 6.672484 2 9 0 -2.009019 10.818324 2.840092 3 9 0 2.396611 9.466468 -0.012222 4 8 0 1.072870 8.393662 4.463039 5 7 0 1.123611 11.164062 5.086737 6 7 0 2.151513 10.897420 5.923908 7 7 0 2.718400 12.532114 4.467515 8 7 0 -0.510255 7.363154 6.487154 9 7 0 3.794680 4.286317 11.991411 10 6 0 3.078859 11.742479 5.513780 11 6 0 1.482197 12.133670 4.226902 12 6 0 -0.101630 10.396300 5.143412 13 6 0 -0.064436 9.170023 4.190205 14 6 0 -1.365200 8.320865 4.371078 15 6 0 -1.375131 7.105365 3.432815 16 6 0 -1.498240 7.860873 5.799401 17 6 0 -2.211306 7.230440 8.036881 18 6 0 -0.891253 7.008180 7.764767 19 6 0 2.997407 4.751766 11.273903 20 6 0 0.109677 6.432504 8.682258 21 6 0 -0.118649 6.383035 10.062771 22 6 0 0.822165 5.829222 10.915968 23 6 0 2.017501 5.322598 10.393366 24 6 0 2.261724 5.375377 9.016960 25 6 0 1.311101 5.927016 8.172235 26 6 0 0.058587 9.654540 2.748171 27 6 0 1.180735 9.325454 1.989996 28 6 0 1.302284 9.799174 0.693808 29 6 0 0.341204 10.601847 0.101916 30 6 0 -0.783898 10.936633 0.847072 31 6 0 -0.903745 10.461888 2.141823 32 1 0 4.047549 11.795567 5.990060 33 1 0 0.819925 12.513629 3.462371 34 1 0 0.912989 7.954735 5.317438 35 1 0 -2.219841 8.958982 4.135621 36 1 0 -2.760892 7.013576 8.940628 37 1 0 -1.030145 6.794446 10.482197 38 1 0 0.639568 5.795957 11.983849 39 1 0 3.189494 4.984464 8.615143 40 1 0 1.494776 5.964433 7.105043 41 1 0 1.954506 8.704445 2.420751 42 1 0 0.471118 10.954835 -0.913841 43 1 0 -1.567595 11.561577 0.435919 44 1 0 -0.940182 11.048556 4.897466 45 1 0 -0.210053 10.060854 6.175208 46 1 0 -0.494960 6.484570 3.612592 47 1 0 -2.270982 6.503172 3.600725 48 1 0 -1.368037 7.427623 2.389180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904577 0.000000 3 F 8.726022 5.419666 0.000000 4 O 4.653229 4.243935 4.788649 0.000000 5 N 5.476854 3.870441 5.522837 2.840192 0.000000 6 N 5.992228 5.179402 6.111082 3.092961 1.352234 7 N 7.666063 5.285269 5.437810 4.453602 2.190514 8 N 2.553259 5.242666 7.423994 2.768623 4.367790 9 N 9.359481 12.652932 13.148223 8.997495 10.105074 10 C 7.269049 5.821441 6.015180 4.042601 2.083249 11 C 6.616194 3.980197 5.091197 3.769744 1.344634 12 C 4.103351 3.020186 5.803995 2.419280 1.447027 13 C 4.038595 2.884632 4.879038 1.403795 2.488256 14 C 2.848271 2.999287 5.888714 2.440890 3.845792 15 C 3.712720 3.813030 5.627532 2.951912 5.045016 16 C 1.733800 4.214845 7.177935 2.946241 4.277038 17 C 1.718232 6.318262 9.540480 4.991117 5.941246 18 C 2.540000 6.326058 8.794019 4.083962 5.338809 19 C 8.192953 11.532415 12.246060 7.959593 9.105476 20 C 3.986613 7.606260 9.488360 4.751388 6.028555 21 C 4.704469 8.684030 10.832339 6.067894 7.011587 22 C 6.078851 9.905883 11.624705 6.948345 7.907676 23 C 6.761697 10.171913 11.206768 6.744816 7.942422 24 C 6.293540 9.274622 9.913695 5.591209 7.088783 25 C 4.976618 7.961145 8.982838 4.460855 6.081291 26 C 5.265950 2.374413 3.622360 2.357828 2.980239 27 C 6.429246 3.622962 2.346724 2.644960 3.601881 28 C 7.598629 4.075528 1.344144 4.029292 4.603549 29 C 7.841577 3.614971 2.350917 4.942753 5.077074 30 C 6.922384 2.342444 3.607687 4.794737 4.654575 31 C 5.599746 1.355086 4.064863 3.684102 3.643588 32 H 8.066997 6.896326 6.646630 4.770059 3.124773 33 H 6.778803 3.356220 4.883023 4.247286 2.133570 34 H 4.136354 4.782835 5.735132 0.973764 3.224495 35 H 2.848558 2.275960 6.226859 3.356894 4.116512 36 H 2.454048 7.228966 10.619323 6.054021 6.867924 37 H 4.432059 8.692039 11.358485 6.573464 7.269333 38 H 6.777571 10.763246 12.667500 7.968589 8.753343 39 H 7.116436 9.716464 9.754406 5.774313 7.409788 40 H 4.916537 7.350282 7.983296 3.613771 5.589943 41 H 6.571803 4.511525 2.587565 2.246065 3.721233 42 H 8.875322 4.501303 2.595318 5.986030 6.039574 43 H 7.361201 2.554864 4.506133 5.764151 5.388016 44 H 4.141931 2.329851 6.143470 3.359995 2.075671 45 H 3.547224 3.864329 6.740347 2.712368 2.044627 46 H 4.204257 4.655164 5.512909 2.612658 5.166287 47 H 3.459708 4.389502 6.604614 3.936863 5.954443 48 H 4.608344 3.480091 4.908787 3.345467 5.238902 6 7 8 9 10 6 N 0.000000 7 N 2.261563 0.000000 8 N 4.460189 6.420381 0.000000 9 N 9.122569 11.214301 7.635198 0.000000 10 C 1.319963 1.359458 5.745231 9.902851 0.000000 11 C 2.203663 1.320927 5.642378 11.279013 2.087682 12 C 2.436585 3.601542 3.342542 9.970366 3.473454 13 C 3.301523 4.373183 2.956265 9.980089 4.271965 14 C 4.627870 5.866831 2.475059 10.048453 5.723886 15 C 5.746515 6.875842 3.184879 10.388627 6.758052 16 C 4.749401 6.432298 1.302628 8.895698 6.008184 17 C 6.078288 8.071562 2.304960 7.770331 7.396646 18 C 5.270044 7.376673 1.379660 6.872484 6.575889 19 C 8.191889 10.341111 6.483518 1.169233 9.058461 20 C 5.631435 7.859690 2.463516 5.397764 6.859382 21 C 6.531730 8.784470 3.728140 4.840457 7.722760 22 C 7.237020 9.492471 4.872647 3.517524 8.321232 23 C 7.146513 9.358637 5.080543 2.604993 8.133370 24 C 6.330251 8.492637 4.246769 3.519000 7.313000 25 C 5.519617 7.702776 2.866938 4.842124 6.634151 26 C 4.001299 4.279156 4.421993 11.323148 4.596752 27 C 4.346165 4.334187 5.189846 11.500170 4.675675 28 C 5.411218 4.869827 6.540821 12.815594 5.492248 29 C 6.104111 5.332489 7.210088 13.898651 6.171229 30 C 5.864506 5.283867 6.682451 13.761772 6.111337 31 C 4.881440 4.776464 5.351531 12.539030 5.373188 32 H 2.099047 2.151112 6.377066 9.616080 1.080750 33 H 3.231783 2.148223 6.119320 12.218116 3.147338 34 H 3.249791 4.993423 1.934897 8.142687 4.367671 35 H 5.105315 6.104396 3.316482 10.941741 6.141938 36 H 6.951011 8.971378 3.347701 7.727920 8.258843 37 H 6.909076 9.118597 4.068671 5.643348 8.127245 38 H 8.064353 10.304981 5.830254 3.497685 9.119926 39 H 6.578996 8.625066 4.886169 3.500407 7.436494 40 H 5.114757 7.182495 2.521579 5.655283 6.198971 41 H 4.137639 4.407247 4.940621 10.700637 4.478911 42 H 7.041437 6.041281 8.284804 14.901702 6.981046 43 H 6.662649 5.963679 7.440576 14.670133 6.885270 44 H 3.261136 3.971275 4.036599 10.884432 4.124811 45 H 2.517933 4.195137 2.732218 9.122027 3.752638 46 H 5.640854 6.901402 3.005869 9.666330 6.635684 47 H 6.653199 7.873588 3.488725 10.588216 7.728578 48 H 6.076266 6.861069 4.187282 11.345672 6.939451 11 12 13 14 15 11 C 0.000000 12 C 2.523283 0.000000 13 C 3.343146 1.553623 0.000000 14 C 4.760877 2.549616 1.563897 0.000000 15 C 5.837701 3.921505 2.560151 1.535538 0.000000 16 C 5.441742 2.968035 2.521742 1.506452 2.487303 17 C 7.224927 4.779703 4.813310 3.917018 4.681053 18 C 6.664864 4.355957 4.258484 3.669453 4.359976 19 C 10.317393 8.890878 8.892393 8.911778 9.281228 20 C 7.364598 5.317871 5.263352 4.932285 5.496732 21 C 8.348047 6.348754 6.500560 6.140394 6.786518 22 C 9.215494 7.418490 7.561938 7.336786 7.902800 23 C 9.203398 7.602314 7.590544 7.529955 7.945911 24 C 8.320268 6.767531 6.565663 6.588983 6.884930 25 C 7.356459 5.580687 5.316555 5.228947 5.573729 26 C 3.218602 2.512580 1.526221 2.537654 3.003760 27 C 3.602874 3.568642 2.532889 3.627746 3.680078 28 C 4.238513 4.703882 3.806382 4.777361 4.682661 29 C 4.545751 5.065080 4.350720 5.132294 5.125043 30 C 4.241619 4.383604 3.849035 4.427050 4.659853 31 C 3.582615 3.107608 2.563049 3.125140 3.626997 32 H 3.131146 4.459871 5.200133 6.632685 7.612027 33 H 1.080500 2.856265 3.534337 4.814540 5.836819 34 H 4.356233 2.649712 1.924302 2.493951 3.083622 35 H 4.877711 2.751062 2.166400 1.092266 2.154847 36 H 8.150974 5.738758 5.872619 4.953559 5.680209 37 H 8.599296 6.506774 6.794492 6.307772 7.064664 38 H 10.052207 8.276721 8.521786 8.267317 8.882216 39 H 8.560530 7.223045 6.905580 7.063207 7.224303 40 H 6.807594 5.102739 4.604697 4.605084 4.798266 41 H 3.904464 3.808274 2.724675 3.869283 3.829858 42 H 5.370211 6.109854 5.433567 6.183869 6.092657 43 H 4.898987 5.066303 4.698264 5.101829 5.373662 44 H 2.737709 1.090458 2.189986 2.810342 4.228846 45 H 3.310011 1.090358 2.180601 2.759857 4.196789 46 H 6.016549 4.218974 2.780403 2.169008 1.091974 47 H 6.795658 4.716187 3.511186 2.172071 1.092419 48 H 5.800684 4.242949 2.824716 2.173892 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431507 0.000000 18 C 2.226697 1.366011 0.000000 19 C 7.736120 6.614592 5.703255 0.000000 20 C 3.596735 2.537750 1.474807 4.228532 0.000000 21 C 4.718432 3.033404 2.503707 3.719904 1.400141 22 C 5.974207 4.410726 3.775688 2.453712 2.420961 23 C 6.317261 5.203432 4.267502 1.435761 2.792772 24 C 5.537843 4.940629 3.765010 2.454365 2.420920 25 C 4.154821 3.758270 2.487029 3.720912 1.399665 26 C 3.866646 6.244928 5.750795 10.264597 6.752593 27 C 4.881954 7.242917 6.558267 10.507609 7.369036 28 C 6.137346 8.536066 7.911997 11.844331 8.750549 29 C 6.584666 8.991404 8.552933 12.887674 9.542499 30 C 5.873342 8.213811 7.956052 12.699198 9.081618 31 C 4.527315 6.848626 6.598920 11.455102 7.748564 32 H 6.802496 8.012685 7.103550 8.867747 7.177549 33 H 5.699451 7.617518 7.193657 11.225328 8.045605 34 H 2.460716 4.204901 3.184442 7.076955 3.779486 35 H 2.120074 4.267055 4.329142 9.791599 5.699268 36 H 3.489915 1.079738 2.208671 6.611956 2.940164 37 H 4.825449 2.750419 2.729359 4.584814 2.161013 38 H 6.861596 5.075804 4.649038 2.674652 3.403892 39 H 6.178752 5.877707 4.633688 2.675827 3.403910 40 H 3.776153 4.025685 2.686592 4.594328 2.150627 41 H 4.903911 7.146159 6.287619 9.751390 6.911699 42 H 7.649744 10.058923 9.630699 13.906880 10.614482 43 H 6.516668 8.771985 8.654645 13.589506 9.855087 44 H 3.359500 5.103890 4.954639 9.788418 6.060924 45 H 2.576931 3.934728 3.508497 8.029378 4.421815 46 H 2.771806 4.803800 4.203780 8.596215 5.105860 47 H 2.697158 4.495771 4.415646 9.471061 5.611997 48 H 3.440096 5.713712 5.412964 10.254540 6.540392 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.407687 1.399503 0.000000 24 C 2.788417 2.425807 1.398901 0.000000 25 C 2.413766 2.788673 2.407851 1.386200 0.000000 26 C 8.014832 9.051465 9.002892 7.903339 6.699529 27 C 8.689990 9.592976 9.345569 8.133257 7.055952 28 C 10.073059 10.976502 10.706666 9.474459 8.421434 29 C 10.827209 11.830173 11.687360 10.511060 9.376822 30 C 10.300821 11.403848 11.423526 10.341685 9.118294 31 C 8.943983 10.071047 10.150564 9.119227 7.863617 32 H 7.952338 8.382419 8.087615 7.319162 6.833003 33 H 9.057063 10.011864 10.059016 9.158979 8.112185 34 H 5.104185 5.989123 5.823499 4.707297 3.524203 35 H 6.795706 8.063641 8.386759 7.533533 6.160732 36 H 2.939087 4.259455 5.272845 5.283578 4.283943 37 H 1.084437 2.133277 3.385613 3.872606 3.401440 38 H 2.147113 1.083890 2.156943 3.407449 3.872536 39 H 3.872394 3.407589 2.156382 1.083987 2.147774 40 H 3.395073 3.872188 3.390909 2.142574 1.083529 41 H 8.251508 9.039791 8.660453 7.395070 6.419318 42 H 11.905259 12.897268 12.726599 11.530717 10.418316 43 H 11.026923 12.182048 12.285297 11.250201 9.994286 44 H 7.008736 8.159025 8.469912 7.707620 6.482481 45 H 5.352369 6.437934 6.723535 6.011566 4.836387 46 H 6.461944 7.450074 7.324038 6.167399 4.935895 47 H 6.812122 7.970857 8.119410 7.152129 5.836264 48 H 7.844496 8.947513 8.942035 7.830348 6.547772 26 27 28 29 30 26 C 0.000000 27 C 1.393680 0.000000 28 C 2.405848 1.385383 0.000000 29 C 2.824876 2.428752 1.385025 0.000000 30 C 2.442892 2.786029 2.381062 1.390393 0.000000 31 C 1.394830 2.378989 2.720753 2.393889 1.384241 32 H 5.568273 5.506414 6.290656 7.059193 7.108514 33 H 3.043700 3.530231 3.907157 3.895733 3.449486 34 H 3.196947 3.608660 4.993141 5.876717 5.635184 35 H 2.756819 4.037565 4.995734 5.052596 4.097266 36 H 7.298676 8.318202 9.606195 10.031027 9.208937 37 H 8.317489 9.132988 10.501484 11.141235 10.490661 38 H 10.026163 10.612602 11.997081 12.820527 12.348303 39 H 8.126102 8.171406 9.459943 10.589748 10.562153 40 H 5.887432 6.128523 7.473033 8.478214 8.311277 41 H 2.145784 1.081629 2.146196 3.402921 3.867555 42 H 3.907849 3.404513 2.147306 1.083162 2.162455 43 H 3.409952 3.868943 3.377688 2.162441 1.083413 44 H 2.749598 3.990082 4.925479 4.983853 4.054952 45 H 3.461479 4.471141 5.692221 6.122208 5.430038 46 H 3.332018 3.675785 4.768226 5.475032 5.249042 47 H 4.010593 4.740683 5.664099 5.988682 5.426748 48 H 2.668949 3.202710 3.953372 4.269517 3.877172 31 32 33 34 35 31 C 0.000000 32 H 6.411157 0.000000 33 H 2.987395 4.162016 0.000000 34 H 4.435185 5.002987 4.922748 0.000000 35 H 2.822422 7.124980 4.725353 3.495686 0.000000 36 H 7.846248 8.827692 8.548926 5.245063 5.212047 37 H 9.111967 8.424576 9.241741 5.638863 6.810258 38 H 11.000828 9.139757 10.852430 7.012569 8.931720 39 H 9.415978 7.349724 9.426252 4.987970 8.069933 40 H 7.114320 6.462349 7.524390 2.737757 5.619890 41 H 3.366897 5.164865 4.108786 3.168220 4.520037 42 H 3.386786 7.820584 4.658619 6.929984 6.059848 43 H 2.135444 7.901461 3.970651 6.556816 4.570199 44 H 2.817636 5.160354 2.702576 3.630750 2.565980 45 H 4.112205 4.601161 3.799532 2.536282 3.068108 46 H 4.260202 7.381966 6.172604 2.655222 3.061288 47 H 4.434993 8.581504 6.760062 3.897667 2.513908 48 H 3.079532 7.834146 5.639714 3.749082 2.474002 36 37 38 39 40 36 H 0.000000 37 H 2.328075 0.000000 38 H 4.723020 2.457617 0.000000 39 H 6.295263 4.956540 4.302189 0.000000 40 H 4.751924 4.297594 4.956058 2.472410 0.000000 41 H 8.222092 8.805858 10.081726 7.330344 5.446247 42 H 11.094592 12.224250 13.892185 11.568769 9.500236 43 H 9.717939 11.132928 13.094603 11.523368 9.229483 44 H 5.995265 7.021023 8.961152 8.224875 6.053984 45 H 4.841511 5.467369 7.256136 6.578749 4.533398 46 H 5.813971 6.897385 8.475806 6.391481 4.053000 47 H 5.386566 6.998512 8.902147 7.567540 5.172177 48 H 6.710659 8.124777 9.937328 8.093375 5.707537 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950551 2.519193 0.000000 44 H 4.473051 5.980956 4.534560 0.000000 45 H 4.541046 7.177590 6.085600 1.772363 0.000000 46 H 3.514002 6.434685 6.084225 4.762257 4.408852 47 H 4.908430 6.907801 6.008179 4.910507 4.851030 48 H 3.559573 5.170461 4.576530 4.425574 4.754875 46 47 48 46 H 0.000000 47 H 1.776159 0.000000 48 H 1.774358 1.771372 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320334 0.0729774 0.0654790 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.1086264659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.0661785362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000695 -0.000231 0.000347 Rot= 1.000000 0.000000 -0.000013 -0.000019 Ang= 0.00 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 7.77D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3652 3650. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1278 221. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438074 A.U. after 11 cycles NFock= 11 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 0.000019846 0.000060173 0.000039270 2 9 -0.000003278 -0.000004728 -0.000000934 3 9 0.000003977 0.000011084 0.000004951 4 8 -0.000025630 -0.000037065 -0.000008142 5 7 0.000031265 -0.000054824 -0.000051961 6 7 -0.000005980 0.000010311 0.000013427 7 7 -0.000002972 0.000005173 0.000006467 8 7 0.000015885 0.000035692 0.000016476 9 7 -0.015232854 0.008889187 -0.013706166 10 6 0.000000024 0.000001716 0.000002869 11 6 -0.000009119 0.000021397 0.000018421 12 6 -0.000006117 0.000036138 0.000003901 13 6 0.000011602 0.000041606 0.000022606 14 6 0.000011586 0.000073104 0.000011865 15 6 0.000008056 0.000007060 -0.000005945 16 6 -0.000020545 -0.000158132 -0.000049304 17 6 -0.000013317 -0.000002901 -0.000000086 18 6 0.000014291 -0.000002094 -0.000009758 19 6 0.014932647 -0.008727081 0.013435002 20 6 -0.000034780 0.000020623 -0.000021081 21 6 0.000020593 -0.000042914 0.000067146 22 6 -0.000163293 0.000123695 0.000093704 23 6 0.000339037 -0.000206366 0.000309122 24 6 0.000060006 0.000033456 -0.000216117 25 6 0.000083507 0.000001270 0.000022037 26 6 -0.000008669 -0.000030932 -0.000011297 27 6 -0.000008323 -0.000012622 -0.000006245 28 6 -0.000000993 -0.000002614 -0.000001661 29 6 -0.000002167 -0.000001021 -0.000000507 30 6 0.000010419 0.000018670 0.000007897 31 6 -0.000006999 -0.000011126 -0.000004305 32 1 0.000002691 -0.000004044 -0.000002441 33 1 0.000006479 -0.000010162 -0.000009069 34 1 0.000015839 0.000024891 0.000009359 35 1 -0.000011393 -0.000009323 0.000014367 36 1 -0.000005424 -0.000020923 -0.000005596 37 1 0.000005483 -0.000011359 0.000004598 38 1 0.000001449 0.000000932 -0.000007199 39 1 -0.000026362 -0.000040198 -0.000004959 40 1 -0.000012103 -0.000041298 0.000000403 41 1 0.000005397 0.000010363 0.000003823 42 1 0.000002556 0.000006931 0.000002933 43 1 -0.000003062 -0.000003341 -0.000000892 44 1 -0.000004844 -0.000002016 0.000012279 45 1 0.000005776 -0.000001064 0.000001041 46 1 -0.000000405 0.000001769 -0.000001539 47 1 -0.000001345 0.000001241 -0.000000223 48 1 0.000001565 0.000001665 0.000001462 ------------------------------------------------------------------- Cartesian Forces: Max 0.015232854 RMS 0.002607412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022336395 RMS 0.001385682 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312634 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00001 0.00000 0.00002 0.00002 3.27643 R2 3.24699 -0.00002 0.00000 -0.00004 -0.00004 3.24695 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65279 0.00000 0.00000 0.00000 0.00000 2.65279 R6 1.84015 -0.00001 0.00000 -0.00001 -0.00001 1.84013 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46161 -0.00001 0.00000 -0.00002 -0.00002 2.46159 R14 2.60718 -0.00001 0.00000 -0.00002 -0.00002 2.60716 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95534 0.00000 0.00000 0.00001 0.00001 2.95535 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90175 0.00000 0.00000 0.00000 0.00000 2.90174 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58139 0.00000 0.00000 0.00000 0.00000 2.58139 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78698 -0.00003 0.00000 -0.00007 -0.00007 2.78691 R32 2.71319 -0.00044 0.00000 -0.00097 -0.00097 2.71222 R33 2.64588 0.00006 0.00000 0.00013 0.00013 2.64601 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61834 -0.00008 0.00000 -0.00017 -0.00017 2.61817 R36 2.04929 -0.00001 0.00000 -0.00001 -0.00001 2.04927 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04826 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64354 0.00016 0.00000 0.00035 0.00035 2.64389 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04757 0.00000 0.00000 -0.00001 -0.00001 2.04756 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56305 0.00000 0.00000 0.00001 0.00001 1.56306 A2 1.86168 0.00001 0.00000 0.00001 0.00001 1.86169 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11154 0.00000 0.00000 0.00000 0.00000 2.11153 A5 2.25680 0.00000 0.00000 0.00000 0.00000 2.25680 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95819 -0.00001 0.00000 -0.00003 -0.00003 1.95817 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90173 0.00000 0.00000 0.00001 0.00001 1.90174 A17 1.85927 0.00000 0.00000 -0.00001 -0.00001 1.85927 A18 1.93066 0.00000 0.00000 0.00000 0.00000 1.93066 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89756 0.00000 0.00000 -0.00001 -0.00001 1.89756 A21 1.91417 0.00000 0.00000 0.00001 0.00001 1.91418 A22 1.92952 0.00000 0.00000 0.00001 0.00001 1.92953 A23 1.86910 0.00000 0.00000 0.00000 0.00000 1.86910 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90821 -0.00001 0.00000 -0.00001 -0.00001 1.90820 A26 1.92697 0.00000 0.00000 0.00000 0.00000 1.92698 A27 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A28 1.92720 0.00000 0.00000 0.00001 0.00001 1.92721 A29 1.88457 0.00000 0.00000 -0.00001 -0.00001 1.88456 A30 1.91459 0.00000 0.00000 0.00001 0.00001 1.91460 A31 1.90252 0.00000 0.00000 0.00001 0.00001 1.90253 A32 1.88986 0.00000 0.00000 -0.00001 -0.00001 1.88985 A33 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A34 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89896 0.00000 0.00000 0.00000 0.00000 1.89896 A37 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A38 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 -0.00001 0.00000 -0.00001 -0.00001 2.14494 A41 2.15349 0.00001 0.00000 0.00001 0.00001 2.15351 A42 1.92616 -0.00001 0.00000 -0.00002 -0.00002 1.92614 A43 2.10970 0.00001 0.00000 0.00001 0.00001 2.10971 A44 2.24712 0.00000 0.00000 0.00001 0.00001 2.24713 A45 1.99267 0.00002 0.00000 0.00004 0.00004 1.99271 A46 2.08186 -0.00001 0.00000 -0.00002 -0.00002 2.08184 A47 2.20861 -0.00001 0.00000 -0.00002 -0.00002 2.20858 A48 2.11356 -0.00002 0.00000 -0.00005 -0.00005 2.11351 A49 2.09075 -0.00003 0.00000 -0.00006 -0.00006 2.09069 A50 2.07887 0.00005 0.00000 0.00011 0.00011 2.07898 A51 2.10661 0.00001 0.00000 0.00001 0.00001 2.10662 A52 2.10019 0.00001 0.00000 0.00001 0.00001 2.10020 A53 2.07625 -0.00001 0.00000 -0.00003 -0.00003 2.07622 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09518 0.00002 0.00000 0.00006 0.00006 2.09524 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09356 -0.00002 0.00000 -0.00004 -0.00004 2.09352 A59 2.09771 0.00004 0.00000 0.00009 0.00009 2.09780 A60 2.08848 -0.00005 0.00000 -0.00011 -0.00011 2.08838 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09973 A63 2.10635 0.00000 0.00000 0.00001 0.00001 2.10636 A64 2.08510 0.00001 0.00000 0.00001 0.00001 2.08511 A65 2.09173 -0.00001 0.00000 -0.00002 -0.00002 2.09170 A66 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A67 2.13989 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08401 0.00000 0.00000 0.00000 0.00000 2.08401 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14103 -0.00001 0.00000 -0.00002 -0.00002 3.14102 A85 3.14243 0.00000 0.00000 0.00000 0.00000 3.14243 D1 0.00064 -0.00001 0.00000 -0.00001 -0.00001 0.00063 D2 3.12470 0.00005 0.00000 0.00010 0.00010 3.12481 D3 0.00768 0.00001 0.00000 0.00001 0.00001 0.00769 D4 -3.11404 0.00001 0.00000 0.00002 0.00002 -3.11402 D5 1.25164 -0.00001 0.00000 -0.00003 -0.00003 1.25161 D6 -0.86259 -0.00002 0.00000 -0.00004 -0.00004 -0.86263 D7 -2.96265 -0.00002 0.00000 -0.00005 -0.00005 -2.96270 D8 0.00564 0.00000 0.00000 0.00000 0.00000 0.00564 D9 3.08438 0.00001 0.00000 0.00003 0.00003 3.08441 D10 -0.00686 0.00000 0.00000 0.00000 0.00000 -0.00686 D11 -3.14124 0.00000 0.00000 -0.00001 -0.00001 -3.14125 D12 -3.07880 -0.00002 0.00000 -0.00004 -0.00004 -3.07884 D13 0.07001 -0.00002 0.00000 -0.00004 -0.00004 0.06996 D14 -1.58744 -0.00001 0.00000 -0.00003 -0.00003 -1.58747 D15 2.55411 -0.00002 0.00000 -0.00004 -0.00004 2.55408 D16 0.50984 -0.00001 0.00000 -0.00003 -0.00003 0.50981 D17 1.47760 0.00001 0.00000 0.00001 0.00001 1.47761 D18 -0.66404 0.00000 0.00000 0.00001 0.00001 -0.66403 D19 -2.70831 0.00001 0.00000 0.00001 0.00001 -2.70830 D20 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00280 D21 3.13180 0.00000 0.00000 0.00001 0.00001 3.13181 D22 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D23 -3.13559 0.00000 0.00000 -0.00001 -0.00001 -3.13560 D24 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D25 3.13877 0.00000 0.00000 0.00001 0.00001 3.13878 D26 -0.00879 0.00000 0.00000 0.00001 0.00001 -0.00878 D27 -3.13276 -0.00005 0.00000 -0.00011 -0.00011 -3.13286 D28 0.01510 0.00000 0.00000 0.00000 0.00000 0.01510 D29 -3.13674 0.00001 0.00000 0.00003 0.00003 -3.13672 D30 0.94555 0.00000 0.00000 -0.00001 -0.00001 0.94555 D31 3.06836 0.00000 0.00000 0.00001 0.00001 3.06836 D32 -1.09898 0.00000 0.00000 0.00000 0.00000 -1.09897 D33 3.07067 0.00000 0.00000 0.00000 0.00000 3.07068 D34 -1.08971 0.00001 0.00000 0.00002 0.00002 -1.08969 D35 1.02615 0.00000 0.00000 0.00001 0.00001 1.02616 D36 -1.11721 0.00000 0.00000 0.00000 0.00000 -1.11721 D37 1.00560 0.00000 0.00000 0.00001 0.00001 1.00561 D38 3.12145 0.00000 0.00000 0.00001 0.00001 3.12146 D39 -1.03950 -0.00001 0.00000 -0.00002 -0.00002 -1.03953 D40 1.09223 0.00000 0.00000 -0.00001 -0.00001 1.09222 D41 -3.12780 -0.00001 0.00000 -0.00003 -0.00003 -3.12783 D42 3.13010 -0.00002 0.00000 -0.00003 -0.00003 3.13007 D43 -1.02135 -0.00001 0.00000 -0.00002 -0.00002 -1.02137 D44 1.04180 -0.00002 0.00000 -0.00004 -0.00004 1.04177 D45 1.02557 -0.00001 0.00000 -0.00002 -0.00002 1.02556 D46 -3.12588 0.00000 0.00000 -0.00001 -0.00001 -3.12588 D47 -1.06272 -0.00001 0.00000 -0.00002 -0.00002 -1.06275 D48 -0.02718 -0.00002 0.00000 -0.00006 -0.00006 -0.02723 D49 -3.13786 -0.00001 0.00000 -0.00002 -0.00002 -3.13788 D50 2.04558 -0.00003 0.00000 -0.00006 -0.00006 2.04553 D51 -1.06510 -0.00001 0.00000 -0.00002 -0.00002 -1.06512 D52 -2.12886 -0.00003 0.00000 -0.00007 -0.00007 -2.12893 D53 1.04364 -0.00001 0.00000 -0.00003 -0.00003 1.04361 D54 1.00573 0.00000 0.00000 0.00000 0.00000 1.00573 D55 3.10256 0.00000 0.00000 0.00001 0.00001 3.10256 D56 -1.08950 0.00000 0.00000 0.00001 0.00001 -1.08949 D57 -1.13328 0.00000 0.00000 -0.00001 -0.00001 -1.13328 D58 0.96355 0.00000 0.00000 0.00000 0.00000 0.96355 D59 3.05468 0.00000 0.00000 0.00000 0.00000 3.05468 D60 3.08335 0.00000 0.00000 0.00000 0.00000 3.08335 D61 -1.10301 0.00000 0.00000 0.00000 0.00000 -1.10301 D62 0.98812 0.00000 0.00000 0.00000 0.00000 0.98812 D63 2.37721 -0.00006 0.00000 -0.00013 -0.00013 2.37708 D64 -0.78360 0.00000 0.00000 0.00000 0.00000 -0.78360 D65 -1.75708 -0.00006 0.00000 -0.00013 -0.00013 -1.75721 D66 1.36529 0.00000 0.00000 0.00000 0.00000 1.36529 D67 0.31730 -0.00005 0.00000 -0.00012 -0.00012 0.31719 D68 -2.84351 0.00001 0.00000 0.00001 0.00001 -2.84350 D69 -0.01432 0.00000 0.00000 -0.00001 -0.00001 -0.01433 D70 3.13841 -0.00002 0.00000 -0.00004 -0.00004 3.13837 D71 3.10540 -0.00001 0.00000 -0.00002 -0.00002 3.10538 D72 -0.02507 -0.00002 0.00000 -0.00005 -0.00005 -0.02511 D73 2.84633 -0.00006 0.00000 -0.00014 -0.00014 2.84619 D74 -0.29359 -0.00006 0.00000 -0.00014 -0.00014 -0.29373 D75 -0.30691 -0.00005 0.00000 -0.00011 -0.00011 -0.30702 D76 2.83636 -0.00005 0.00000 -0.00011 -0.00011 2.83625 D77 3.13120 0.00002 0.00000 0.00004 0.00004 3.13124 D78 -0.02874 0.00000 0.00000 0.00001 0.00001 -0.02873 D79 -0.01206 0.00002 0.00000 0.00004 0.00004 -0.01202 D80 3.11119 0.00000 0.00000 0.00001 0.00001 3.11119 D81 -3.13558 0.00001 0.00000 0.00002 0.00002 -3.13556 D82 0.00078 -0.00003 0.00000 -0.00006 -0.00006 0.00071 D83 0.00766 0.00001 0.00000 0.00001 0.00001 0.00768 D84 -3.13917 -0.00003 0.00000 -0.00007 -0.00007 -3.13924 D85 0.00805 -0.00003 0.00000 -0.00006 -0.00006 0.00799 D86 3.13957 -0.00001 0.00000 -0.00002 -0.00002 3.13955 D87 -3.11545 -0.00001 0.00000 -0.00003 -0.00003 -3.11548 D88 0.01608 0.00001 0.00000 0.00001 0.00001 0.01609 D89 3.13799 0.00003 0.00000 0.00006 0.00006 3.13805 D90 0.00044 0.00001 0.00000 0.00003 0.00003 0.00048 D91 0.00644 0.00001 0.00000 0.00001 0.00001 0.00646 D92 -3.13111 -0.00001 0.00000 -0.00001 -0.00001 -3.13112 D93 3.14087 0.00000 0.00000 0.00000 0.00000 3.14086 D94 0.00139 0.00002 0.00000 0.00004 0.00004 0.00143 D95 -0.00477 0.00001 0.00000 0.00002 0.00002 -0.00475 D96 3.13894 0.00003 0.00000 0.00006 0.00006 3.13900 D97 0.00066 -0.00002 0.00000 -0.00004 -0.00004 0.00061 D98 -3.13568 0.00002 0.00000 0.00004 0.00004 -3.13564 D99 3.14012 -0.00004 0.00000 -0.00008 -0.00008 3.14004 D100 0.00379 0.00000 0.00000 0.00000 0.00000 0.00379 D101 -3.11099 0.00003 0.00000 0.00006 0.00006 -3.11093 D102 0.02543 0.00000 0.00000 0.00001 0.00001 0.02544 D103 0.00135 0.00001 0.00000 0.00003 0.00003 0.00137 D104 3.13777 -0.00001 0.00000 -0.00002 -0.00002 3.13774 D105 -0.02169 -0.00002 0.00000 -0.00004 -0.00004 -0.02173 D106 3.10975 -0.00002 0.00000 -0.00005 -0.00005 3.10970 D107 -3.13329 0.00000 0.00000 -0.00001 -0.00001 -3.13330 D108 -0.00185 -0.00001 0.00000 -0.00002 -0.00002 -0.00187 D109 3.14007 -0.00002 0.00000 -0.00004 -0.00004 3.14003 D110 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00002 D111 0.00369 0.00000 0.00000 0.00001 0.00001 0.00370 D112 -3.13634 0.00001 0.00000 0.00003 0.00003 -3.13631 D113 -3.14103 0.00001 0.00000 0.00002 0.00002 -3.14101 D114 0.00004 0.00001 0.00000 0.00001 0.00001 0.00006 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.14007 0.00000 0.00000 -0.00001 -0.00001 3.14006 D117 0.00054 0.00000 0.00000 0.00001 0.00001 0.00055 D118 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D119 -3.14053 0.00001 0.00000 0.00002 0.00002 -3.14051 D120 0.00009 0.00001 0.00000 0.00002 0.00002 0.00011 D121 3.13253 0.00000 0.00000 -0.00001 -0.00001 3.13252 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00811 0.00000 0.00000 -0.00001 -0.00001 -0.00812 D124 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 Item Value Threshold Converged? Maximum Force 0.022336 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032812 0.000006 NO RMS Displacement 0.003126 0.000004 NO Predicted change in Energy=-6.500623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994380 7.920394 6.673119 2 9 0 -2.009019 10.817803 2.840644 3 9 0 2.396649 9.466659 -0.011945 4 8 0 1.073235 8.393425 4.463306 5 7 0 1.123811 11.163821 5.087049 6 7 0 2.151785 10.897264 5.924160 7 7 0 2.718432 12.532034 4.467759 8 7 0 -0.509684 7.362719 6.487529 9 7 0 3.777317 4.297089 11.974954 10 6 0 3.079027 11.742416 5.513991 11 6 0 1.482255 12.133477 4.227209 12 6 0 -0.101365 10.395965 5.143813 13 6 0 -0.064154 9.169703 4.190585 14 6 0 -1.364848 8.320446 4.371547 15 6 0 -1.374780 7.104988 3.433233 16 6 0 -1.497740 7.860395 5.799865 17 6 0 -2.210595 7.230084 8.037450 18 6 0 -0.890571 7.007821 7.765187 19 6 0 2.998033 4.751956 11.273710 20 6 0 0.110434 6.432241 8.682595 21 6 0 -0.117763 6.383030 10.063209 22 6 0 0.823051 5.829385 10.916370 23 6 0 2.018400 5.322527 10.393542 24 6 0 2.262489 5.375023 9.016914 25 6 0 1.311786 5.926589 8.172373 26 6 0 0.058718 9.654268 2.748555 27 6 0 1.180863 9.325346 1.990304 28 6 0 1.302302 9.799169 0.694144 29 6 0 0.341104 10.601772 0.102348 30 6 0 -0.784005 10.936376 0.847574 31 6 0 -0.903738 10.461536 2.142299 32 1 0 4.047741 11.795585 5.990213 33 1 0 0.819906 12.513381 3.462717 34 1 0 0.913486 7.954494 5.317720 35 1 0 -2.219547 8.958524 4.136197 36 1 0 -2.760082 7.013249 8.941267 37 1 0 -1.029178 6.794568 10.482666 38 1 0 0.640608 5.796319 11.984275 39 1 0 3.190129 4.983925 8.614998 40 1 0 1.495234 5.963793 7.105140 41 1 0 1.954737 8.704421 2.420994 42 1 0 0.470938 10.954852 -0.913388 43 1 0 -1.567794 11.561253 0.436494 44 1 0 -0.939992 11.048157 4.897948 45 1 0 -0.209675 10.060501 6.175615 46 1 0 -0.494551 6.484245 3.612906 47 1 0 -2.270575 6.502725 3.601191 48 1 0 -1.367794 7.427294 2.389614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904465 0.000000 3 F 8.726065 5.419665 0.000000 4 O 4.653228 4.243929 4.788645 0.000000 5 N 5.476763 3.870489 5.522700 2.840195 0.000000 6 N 5.992137 5.179447 6.110968 3.092988 1.352234 7 N 7.665968 5.285346 5.437629 4.453625 2.190512 8 N 2.553264 5.242650 7.424049 2.768658 4.367840 9 N 9.332400 12.626838 13.126936 8.973121 10.081485 10 C 7.268955 5.821504 6.015037 4.042633 2.083248 11 C 6.616103 3.980270 5.091017 3.769752 1.344634 12 C 4.103263 3.020212 5.803923 2.419285 1.447025 13 C 4.038561 2.884627 4.879036 1.403794 2.488256 14 C 2.848272 2.999235 5.888774 2.440900 3.845796 15 C 3.712796 3.812928 5.627648 2.951932 5.045016 16 C 1.733812 4.214814 7.177986 2.946256 4.277062 17 C 1.718210 6.318160 9.540530 4.991133 5.941162 18 C 2.539964 6.325979 8.794059 4.083975 5.338772 19 C 8.192280 11.531768 12.245656 7.959067 9.104915 20 C 3.986536 7.606158 9.488388 4.751382 6.028494 21 C 4.704373 8.683865 10.832348 6.067873 7.011393 22 C 6.078674 9.905669 11.624716 6.948304 7.907442 23 C 6.761540 10.171747 11.206742 6.744735 7.942284 24 C 6.293406 9.274478 9.913616 5.591102 7.088766 25 C 4.976554 7.961096 8.982877 4.460870 6.081377 26 C 5.265922 2.374412 3.622358 2.357825 2.980222 27 C 6.429254 3.622962 2.346722 2.644957 3.601815 28 C 7.598646 4.075528 1.344142 4.029289 4.603450 29 C 7.841574 3.614971 2.350916 4.942749 5.076985 30 C 6.922347 2.342445 3.607686 4.794733 4.654529 31 C 5.599689 1.355086 4.064862 3.684098 3.643584 32 H 8.066904 6.896389 6.646495 4.770097 3.124772 33 H 6.778716 3.356304 4.882817 4.247280 2.133571 34 H 4.136387 4.782832 5.735132 0.973757 3.224473 35 H 2.848518 2.275895 6.226922 3.356896 4.116491 36 H 2.454038 7.228854 10.619373 6.054035 6.867814 37 H 4.431947 8.691778 11.358399 6.573369 7.269004 38 H 6.777404 10.762983 12.667453 7.968507 8.753015 39 H 7.116312 9.716400 9.754417 5.774294 7.409940 40 H 4.916458 7.350315 7.983453 3.613929 5.590254 41 H 6.571836 4.511524 2.587563 2.246064 3.721147 42 H 8.875329 4.501303 2.595319 5.986026 6.039466 43 H 7.361148 2.554865 4.506133 5.764146 5.387982 44 H 4.141816 2.329889 6.143399 3.360000 2.075674 45 H 3.547133 3.864347 6.740287 2.712379 2.044621 46 H 4.204352 4.655076 5.513019 2.612681 5.166297 47 H 3.459829 4.389390 6.604744 3.936884 5.954447 48 H 4.608399 3.479964 4.908923 3.345479 5.238882 6 7 8 9 10 6 N 0.000000 7 N 2.261563 0.000000 8 N 4.460247 6.420437 0.000000 9 N 9.100372 11.193460 7.608437 0.000000 10 C 1.319962 1.359458 5.745291 9.882538 0.000000 11 C 2.203665 1.320926 5.642429 11.256281 2.087683 12 C 2.436580 3.601540 3.342585 9.945097 3.473450 13 C 3.301535 4.373200 2.956288 9.954681 4.271984 14 C 4.627883 5.866848 2.475061 10.022029 5.723904 15 C 5.746541 6.875861 3.184893 10.362887 6.758084 16 C 4.749426 6.432326 1.302619 8.868772 6.008212 17 C 6.078203 8.071472 2.304982 7.743481 7.396559 18 C 5.270016 7.376643 1.379651 6.845392 6.575864 19 C 8.191375 10.340636 6.482877 1.142774 9.058004 20 C 5.631386 7.859642 2.463464 5.370711 6.859341 21 C 6.531529 8.784264 3.728120 4.814309 7.722556 22 C 7.236787 9.492236 4.872569 3.492309 8.321001 23 C 7.146387 9.358522 5.080407 2.578019 8.133260 24 C 6.330286 8.492673 4.246607 3.493802 7.313063 25 C 5.519752 7.702903 2.866867 4.815988 6.634303 26 C 4.001304 4.279168 4.422014 11.298398 4.596767 27 C 4.346129 4.334137 5.189883 11.476855 4.675641 28 C 5.411146 4.869718 6.540863 12.792782 5.492166 29 C 6.104046 5.332393 7.210121 13.874991 6.171157 30 C 5.864480 5.283837 6.682468 13.736972 6.111315 31 C 4.881449 4.776488 5.351539 12.513744 5.373209 32 H 2.099046 2.151112 6.377127 9.597797 1.080750 33 H 3.231785 2.148222 6.119363 12.194750 3.147339 34 H 3.249777 4.993409 1.934959 8.117691 4.367659 35 H 5.105297 6.104387 3.316472 10.915012 6.141926 36 H 6.950895 8.971252 3.347723 7.701842 8.258719 37 H 6.908735 9.118234 4.068635 5.618427 8.126886 38 H 8.064011 10.304620 5.830180 3.476596 9.119568 39 H 6.579236 8.625314 4.886042 3.479345 7.436786 40 H 5.115165 7.182881 2.521534 5.630355 6.199407 41 H 4.137579 4.407164 4.940672 10.678227 4.478847 42 H 7.041351 6.041148 8.284842 14.878418 6.980944 43 H 6.662629 5.963661 7.440585 14.644944 6.885256 44 H 3.261129 3.971274 4.036630 10.858819 4.124806 45 H 2.517914 4.195123 2.732274 9.096448 3.752619 46 H 5.640897 6.901433 3.005894 9.641388 6.635732 47 H 6.653226 7.873608 3.488735 10.562279 7.728610 48 H 6.076277 6.861071 4.187294 11.320296 6.939469 11 12 13 14 15 11 C 0.000000 12 C 2.523284 0.000000 13 C 3.343154 1.553624 0.000000 14 C 4.760886 2.549620 1.563902 0.000000 15 C 5.837701 3.921505 2.560150 1.535536 0.000000 16 C 5.441769 2.968061 2.521753 1.506453 2.487310 17 C 7.224842 4.779622 4.813283 3.917017 4.681138 18 C 6.664829 4.355912 4.258459 3.669430 4.360014 19 C 10.316861 8.890261 8.891801 8.911156 9.280697 20 C 7.364541 5.317796 5.263301 4.932232 5.496750 21 C 8.347850 6.348572 6.500472 6.140344 6.786597 22 C 9.215260 7.418262 7.561814 7.336688 7.902845 23 C 9.203269 7.602159 7.590419 7.529828 7.945863 24 C 8.320261 6.767464 6.565540 6.588818 6.884766 25 C 7.356551 5.580725 5.316543 5.228881 5.573663 26 C 3.218595 2.512569 1.526221 2.537661 3.003753 27 C 3.602801 3.568606 2.532889 3.627780 3.680129 28 C 4.238387 4.703829 3.806380 4.777405 4.682733 29 C 4.545638 5.065028 4.350717 5.132327 5.125091 30 C 4.241570 4.383573 3.849032 4.427060 4.659848 31 C 3.582624 3.107601 2.563047 3.125130 3.626956 32 H 3.131146 4.459867 5.200154 6.632706 7.612069 33 H 1.080500 2.856269 3.534337 4.814542 5.836799 34 H 4.356216 2.649707 1.924304 2.493987 3.083685 35 H 4.877699 2.751040 2.166397 1.092265 2.154852 36 H 8.150859 5.738658 5.872589 4.953563 5.680309 37 H 8.598953 6.506478 6.794323 6.307675 7.064723 38 H 10.051866 8.276423 8.521620 8.267206 8.882270 39 H 8.560703 7.223104 6.905543 7.063078 7.224126 40 H 6.807912 5.102948 4.604800 4.605042 4.798147 41 H 3.904366 3.808230 2.724676 3.869333 3.829947 42 H 5.370070 6.109793 5.433564 6.183910 6.092720 43 H 4.898955 5.066277 4.698260 5.101829 5.373639 44 H 2.737717 1.090458 2.189987 2.810339 4.228831 45 H 3.310007 1.090359 2.180606 2.759869 4.196807 46 H 6.016557 4.218984 2.780402 2.169006 1.091975 47 H 6.795661 4.716193 3.511189 2.172073 1.092419 48 H 5.800663 4.242931 2.824706 2.173888 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431509 0.000000 18 C 2.226662 1.366012 0.000000 19 C 7.735460 6.613947 5.702622 0.000000 20 C 3.596663 2.537704 1.474769 4.227938 0.000000 21 C 4.718373 3.033339 2.503698 3.719394 1.400210 22 C 5.974085 4.410572 3.775602 2.453383 2.420951 23 C 6.317110 5.203300 4.267385 1.435245 2.792693 24 C 5.537671 4.940554 3.764922 2.454051 2.420913 25 C 4.154737 3.758254 2.487015 3.720414 1.399735 26 C 3.866657 6.244906 5.750776 10.264039 6.752553 27 C 4.881983 7.242933 6.558280 10.507123 7.369033 28 C 6.137383 8.536087 7.912014 11.843862 8.750549 29 C 6.584695 8.991401 8.552930 12.887162 9.542476 30 C 5.873353 8.213774 7.956021 12.698629 9.081565 31 C 4.527313 6.848573 6.598878 11.454509 7.748499 32 H 6.802523 8.012599 7.103531 8.867352 7.177519 33 H 5.699475 7.617436 7.193620 11.224774 8.045542 34 H 2.460758 4.204947 3.184479 7.076397 3.779489 35 H 2.120067 4.267008 4.329086 9.790937 5.699180 36 H 3.489924 1.079740 2.208679 6.611325 2.940126 37 H 4.825367 2.750364 2.729356 4.584369 2.161077 38 H 6.861477 5.075674 4.648973 2.674518 3.403905 39 H 6.178606 5.877636 4.633621 2.675717 3.403925 40 H 3.776074 4.025650 2.686582 4.593901 2.150693 41 H 4.903952 7.146204 6.287656 9.750950 6.911723 42 H 7.649779 10.058927 9.630702 13.906382 10.614465 43 H 6.516672 8.771929 8.654601 13.588913 9.855019 44 H 3.359518 5.103781 4.954575 9.787774 6.060827 45 H 2.576968 3.934637 3.508449 8.028736 4.421729 46 H 2.771817 4.803922 4.203855 8.595748 5.105924 47 H 2.697167 4.495892 4.415698 9.470532 5.612027 48 H 3.440098 5.713778 5.412992 10.254025 6.540406 21 22 23 24 25 21 C 0.000000 22 C 1.385473 0.000000 23 C 2.407691 1.399683 0.000000 24 C 2.788621 2.426182 1.399085 0.000000 25 C 2.413961 2.788876 2.407859 1.386113 0.000000 26 C 8.014755 9.051361 9.002786 7.903219 6.699520 27 C 8.689962 9.592936 9.345504 8.133155 7.055967 28 C 10.073032 10.976464 10.706607 9.474362 8.421453 29 C 10.827146 11.830090 11.687276 10.510952 9.376826 30 C 10.300717 11.403712 11.423410 10.341562 9.118278 31 C 8.943868 10.070896 10.150434 9.119097 7.863592 32 H 7.952136 8.382195 8.087522 7.319267 6.833183 33 H 9.056871 10.011631 10.058881 9.158946 8.112251 34 H 5.104179 5.989086 5.823406 4.707177 3.524214 35 H 6.795597 8.063477 8.386598 7.533361 6.160654 36 H 2.939010 4.259273 5.272716 5.283533 4.283940 37 H 1.084429 2.133174 3.385643 3.872804 3.401611 38 H 2.147056 1.083882 2.157132 3.407817 3.872731 39 H 3.872590 3.407957 2.156576 1.083979 2.147720 40 H 3.395245 3.872385 3.390946 2.142478 1.083523 41 H 8.251518 9.039798 8.660415 7.394982 6.419353 42 H 11.905200 12.897192 12.726523 11.530613 10.418325 43 H 11.026796 12.181882 12.285166 11.250072 9.994260 44 H 7.008522 8.158756 8.469738 7.707542 6.482501 45 H 5.352161 6.437672 6.723364 6.011512 4.836436 46 H 6.462091 7.450201 7.324038 6.167247 4.935845 47 H 6.812239 7.970931 8.119372 7.151953 5.836176 48 H 7.844560 8.947552 8.941992 7.830190 6.547715 26 27 28 29 30 26 C 0.000000 27 C 1.393680 0.000000 28 C 2.405848 1.385383 0.000000 29 C 2.824875 2.428752 1.385026 0.000000 30 C 2.442890 2.786029 2.381062 1.390393 0.000000 31 C 1.394829 2.378989 2.720753 2.393888 1.384241 32 H 5.568293 5.506391 6.290585 7.059129 7.108498 33 H 3.043675 3.530135 3.907000 3.895585 3.449413 34 H 3.196947 3.608659 4.993141 5.876718 5.635185 35 H 2.756829 4.037599 4.995782 5.052637 4.097283 36 H 7.298650 8.318216 9.606214 10.031019 9.208891 37 H 8.317324 9.132871 10.501362 11.141072 10.490457 38 H 10.026010 10.612509 11.996987 12.820385 12.348110 39 H 8.126069 8.171393 9.459936 10.589729 10.562116 40 H 5.887531 6.128656 7.473166 8.478323 8.311357 41 H 2.145785 1.081629 2.146195 3.402921 3.867555 42 H 3.907847 3.404513 2.147307 1.083162 2.162454 43 H 3.409950 3.868943 3.377688 2.162441 1.083413 44 H 2.749589 3.990050 4.925426 4.983799 4.054918 45 H 3.461473 4.471116 5.692178 6.122165 5.430013 46 H 3.332005 3.675827 4.768288 5.475068 5.249030 47 H 4.010588 4.740736 5.664178 5.988736 5.426745 48 H 2.668930 3.202765 3.953457 4.269570 3.877158 31 32 33 34 35 31 C 0.000000 32 H 6.411183 0.000000 33 H 2.987393 4.162017 0.000000 34 H 4.435184 5.002978 4.922727 0.000000 35 H 2.822416 7.124970 4.725342 3.495708 0.000000 36 H 7.846188 8.827566 8.548817 5.245106 5.212002 37 H 9.111757 8.424216 9.241407 5.638798 6.810092 38 H 11.000624 9.139394 10.852097 7.012499 8.931537 39 H 9.415933 7.350082 9.426381 4.987928 8.069801 40 H 7.114390 6.462829 7.524654 2.737917 5.619843 41 H 3.366898 5.164812 4.108674 3.168219 4.520082 42 H 3.386786 7.820489 4.658442 6.929986 6.059897 43 H 2.135444 7.901452 3.970603 6.556816 4.570206 44 H 2.817630 5.160347 2.702593 3.630750 2.565948 45 H 4.112200 4.601139 3.799536 2.536285 3.068088 46 H 4.260160 7.382028 6.172587 2.655294 3.061291 47 H 4.434952 8.581545 6.760046 3.897737 2.513919 48 H 3.079471 7.834175 5.639668 3.749131 2.474006 36 37 38 39 40 36 H 0.000000 37 H 2.328038 0.000000 38 H 4.722871 2.457542 0.000000 39 H 6.295206 4.956729 4.302565 0.000000 40 H 4.751887 4.297735 4.956247 2.472343 0.000000 41 H 8.222137 8.805785 10.081683 7.330346 5.446413 42 H 11.094591 12.224089 13.892046 11.568755 9.500350 43 H 9.717873 11.132698 13.094378 11.523324 9.229547 44 H 5.995134 7.020687 8.960810 8.224917 6.054154 45 H 4.841399 5.467046 7.255808 6.578820 4.533624 46 H 5.814112 6.897516 8.475945 6.391302 4.052877 47 H 5.386711 6.998639 8.902252 7.567318 5.171984 48 H 6.710742 8.124808 9.937368 8.093214 5.707447 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950551 2.519193 0.000000 44 H 4.473014 5.980891 4.534532 0.000000 45 H 4.541014 7.177538 6.085578 1.772360 0.000000 46 H 3.514092 6.434737 6.084197 4.762251 4.408881 47 H 4.908522 6.907876 6.008154 4.910497 4.851055 48 H 3.559670 5.170534 4.576494 4.425540 4.754873 46 47 48 46 H 0.000000 47 H 1.776159 0.000000 48 H 1.774356 1.771372 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321802 0.0730303 0.0655310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9943832372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.9519250768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000288 0.000268 -0.000407 Rot= 1.000000 -0.000002 0.000018 0.000010 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1106 585. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3652 3464. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390119 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010280 0.000082759 -0.000007196 2 9 -0.000002398 -0.000002733 -0.000002866 3 9 0.000006477 0.000009424 0.000002213 4 8 -0.000020480 -0.000029215 -0.000017823 5 7 0.000033026 -0.000051727 -0.000051542 6 7 -0.000006731 0.000011515 0.000011374 7 7 0.000000731 0.000006328 0.000006164 8 7 0.000002784 0.000050858 0.000014512 9 7 0.029596344 -0.017263388 0.026617258 10 6 0.000000154 0.000002675 0.000002013 11 6 -0.000010372 0.000018251 0.000020666 12 6 -0.000008753 0.000032056 0.000005251 13 6 0.000005823 0.000036022 0.000023213 14 6 0.000012302 0.000067226 0.000015136 15 6 0.000009720 0.000012316 -0.000008525 16 6 -0.000056088 -0.000138726 -0.000059820 17 6 0.000015365 -0.000013989 -0.000004841 18 6 -0.000023369 -0.000002855 0.000003578 19 6 -0.029021375 0.016916297 -0.026101761 20 6 0.000061804 -0.000027702 0.000060124 21 6 -0.000065639 0.000031822 -0.000135761 22 6 0.000385433 -0.000112237 -0.000167998 23 6 -0.000667797 0.000383508 -0.000605744 24 6 -0.000075958 0.000017047 0.000427482 25 6 -0.000114921 0.000090717 -0.000035753 26 6 -0.000006536 -0.000031247 -0.000009399 27 6 -0.000007792 -0.000009461 -0.000006452 28 6 -0.000003879 -0.000000819 0.000000215 29 6 -0.000001094 -0.000001484 -0.000001177 30 6 0.000009201 0.000018597 0.000007951 31 6 -0.000007363 -0.000011305 -0.000003803 32 1 0.000002840 -0.000003857 -0.000002360 33 1 0.000006202 -0.000010229 -0.000008927 34 1 0.000005631 0.000015790 0.000022572 35 1 -0.000011472 -0.000010446 0.000012462 36 1 0.000000522 -0.000022056 -0.000009230 37 1 -0.000019775 0.000003509 -0.000013397 38 1 0.000000695 -0.000001079 0.000012631 39 1 -0.000006784 -0.000045309 -0.000008975 40 1 -0.000031241 -0.000028058 -0.000017047 41 1 0.000004480 0.000009664 0.000004362 42 1 0.000002490 0.000006750 0.000002639 43 1 -0.000003010 -0.000003145 -0.000000995 44 1 -0.000004374 -0.000001581 0.000011770 45 1 0.000004982 -0.000003640 -0.000000227 46 1 -0.000000329 0.000001404 -0.000000971 47 1 -0.000001499 0.000001915 0.000001104 48 1 0.000001740 -0.000000166 -0.000002101 ------------------------------------------------------------------- Cartesian Forces: Max 0.029596344 RMS 0.005064587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043387163 RMS 0.002691520 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312208 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27643 -0.00002 0.00000 -0.00002 -0.00002 3.27641 R2 3.24695 0.00004 0.00000 0.00004 0.00004 3.24699 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65279 0.00000 0.00000 0.00000 0.00000 2.65278 R6 1.84013 0.00001 0.00000 0.00001 0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46159 0.00002 0.00000 0.00002 0.00002 2.46161 R14 2.60716 0.00001 0.00000 0.00001 0.00001 2.60718 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95535 -0.00001 0.00000 -0.00001 -0.00001 2.95534 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90174 0.00000 0.00000 0.00000 0.00000 2.90174 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58139 0.00000 0.00000 0.00000 0.00000 2.58139 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78691 0.00006 0.00000 0.00007 0.00007 2.78698 R32 2.71222 0.00085 0.00000 0.00098 0.00098 2.71320 R33 2.64601 -0.00012 0.00000 -0.00013 -0.00013 2.64588 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61817 0.00015 0.00000 0.00017 0.00017 2.61834 R36 2.04927 0.00001 0.00000 0.00002 0.00002 2.04929 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04826 R39 2.64389 -0.00030 0.00000 -0.00035 -0.00035 2.64354 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04756 0.00001 0.00000 0.00001 0.00001 2.04757 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56306 -0.00001 0.00000 -0.00001 -0.00001 1.56305 A2 1.86169 -0.00001 0.00000 -0.00001 -0.00001 1.86168 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11153 0.00000 0.00000 0.00000 0.00000 2.11153 A5 2.25680 0.00000 0.00000 0.00000 0.00000 2.25681 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95817 0.00002 0.00000 0.00003 0.00003 1.95819 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90174 0.00000 0.00000 0.00000 0.00000 1.90174 A17 1.85927 0.00000 0.00000 0.00000 0.00000 1.85927 A18 1.93066 0.00000 0.00000 0.00000 0.00000 1.93066 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91786 A20 1.89756 0.00000 0.00000 0.00000 0.00000 1.89756 A21 1.91418 0.00000 0.00000 0.00000 0.00000 1.91419 A22 1.92953 0.00000 0.00000 -0.00001 -0.00001 1.92953 A23 1.86910 0.00000 0.00000 0.00000 0.00000 1.86910 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90820 -0.00001 0.00000 -0.00001 -0.00001 1.90819 A26 1.92698 0.00001 0.00000 0.00001 0.00001 1.92699 A27 1.94391 0.00000 0.00000 0.00000 0.00000 1.94391 A28 1.92721 -0.00002 0.00000 -0.00002 -0.00002 1.92719 A29 1.88456 0.00000 0.00000 0.00000 0.00000 1.88456 A30 1.91460 0.00001 0.00000 0.00002 0.00002 1.91462 A31 1.90253 0.00000 0.00000 0.00000 0.00000 1.90253 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A34 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89896 0.00000 0.00000 0.00000 0.00000 1.89896 A37 1.89631 0.00000 0.00000 0.00000 0.00000 1.89631 A38 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14494 0.00001 0.00000 0.00002 0.00002 2.14496 A41 2.15351 -0.00001 0.00000 -0.00001 -0.00001 2.15350 A42 1.92614 0.00002 0.00000 0.00002 0.00002 1.92616 A43 2.10971 0.00000 0.00000 0.00000 0.00000 2.10971 A44 2.24713 -0.00001 0.00000 -0.00001 -0.00001 2.24711 A45 1.99271 -0.00003 0.00000 -0.00003 -0.00003 1.99267 A46 2.08184 0.00001 0.00000 0.00001 0.00001 2.08185 A47 2.20858 0.00002 0.00000 0.00002 0.00002 2.20861 A48 2.11351 0.00004 0.00000 0.00005 0.00005 2.11356 A49 2.09069 0.00004 0.00000 0.00005 0.00005 2.09074 A50 2.07898 -0.00009 0.00000 -0.00010 -0.00010 2.07888 A51 2.10662 -0.00001 0.00000 -0.00002 -0.00002 2.10660 A52 2.10020 -0.00001 0.00000 -0.00002 -0.00002 2.10019 A53 2.07622 0.00003 0.00000 0.00003 0.00003 2.07625 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09524 -0.00005 0.00000 -0.00005 -0.00005 2.09518 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09352 0.00003 0.00000 0.00003 0.00003 2.09356 A59 2.09780 -0.00007 0.00000 -0.00008 -0.00008 2.09771 A60 2.08838 0.00009 0.00000 0.00011 0.00011 2.08848 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09502 A62 2.09973 -0.00004 0.00000 -0.00005 -0.00005 2.09968 A63 2.10636 -0.00001 0.00000 -0.00001 -0.00001 2.10634 A64 2.08511 -0.00001 0.00000 -0.00001 -0.00001 2.08510 A65 2.09170 0.00002 0.00000 0.00003 0.00003 2.09173 A66 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A67 2.13989 0.00001 0.00000 0.00001 0.00001 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08401 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14102 0.00002 0.00000 0.00002 0.00002 3.14104 A85 3.14243 -0.00002 0.00000 -0.00002 -0.00002 3.14241 D1 0.00063 -0.00001 0.00000 -0.00001 -0.00001 0.00062 D2 3.12481 0.00005 0.00000 0.00005 0.00005 3.12486 D3 0.00769 0.00001 0.00000 0.00001 0.00001 0.00770 D4 -3.11402 0.00001 0.00000 0.00001 0.00001 -3.11401 D5 1.25161 -0.00001 0.00000 -0.00001 -0.00001 1.25159 D6 -0.86263 -0.00001 0.00000 -0.00001 -0.00001 -0.86264 D7 -2.96270 -0.00002 0.00000 -0.00002 -0.00002 -2.96272 D8 0.00564 0.00000 0.00000 0.00000 0.00000 0.00564 D9 3.08441 0.00001 0.00000 0.00002 0.00002 3.08442 D10 -0.00686 0.00000 0.00000 0.00000 0.00000 -0.00686 D11 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D12 -3.07884 -0.00002 0.00000 -0.00002 -0.00002 -3.07886 D13 0.06996 -0.00002 0.00000 -0.00002 -0.00002 0.06994 D14 -1.58747 -0.00001 0.00000 -0.00001 -0.00001 -1.58749 D15 2.55408 -0.00002 0.00000 -0.00002 -0.00002 2.55406 D16 0.50981 -0.00001 0.00000 -0.00002 -0.00002 0.50979 D17 1.47761 0.00001 0.00000 0.00001 0.00001 1.47761 D18 -0.66403 0.00000 0.00000 0.00000 0.00000 -0.66402 D19 -2.70830 0.00000 0.00000 0.00001 0.00001 -2.70829 D20 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00280 D21 3.13181 0.00000 0.00000 0.00000 0.00000 3.13181 D22 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00112 D23 -3.13560 0.00000 0.00000 0.00000 0.00000 -3.13560 D24 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D25 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D26 -0.00878 0.00001 0.00000 0.00001 0.00001 -0.00877 D27 -3.13286 -0.00005 0.00000 -0.00006 -0.00006 -3.13292 D28 0.01510 0.00000 0.00000 0.00000 0.00000 0.01510 D29 -3.13672 0.00002 0.00000 0.00002 0.00002 -3.13670 D30 0.94555 0.00000 0.00000 0.00000 0.00000 0.94555 D31 3.06836 0.00000 0.00000 0.00000 0.00000 3.06836 D32 -1.09897 0.00000 0.00000 0.00000 0.00000 -1.09897 D33 3.07068 0.00000 0.00000 0.00001 0.00001 3.07068 D34 -1.08969 0.00000 0.00000 0.00000 0.00000 -1.08969 D35 1.02616 0.00001 0.00000 0.00001 0.00001 1.02616 D36 -1.11721 0.00000 0.00000 0.00000 0.00000 -1.11721 D37 1.00561 0.00000 0.00000 0.00000 0.00000 1.00561 D38 3.12146 0.00000 0.00000 0.00001 0.00001 3.12146 D39 -1.03953 -0.00001 0.00000 -0.00002 -0.00002 -1.03954 D40 1.09222 -0.00001 0.00000 -0.00001 -0.00001 1.09221 D41 -3.12783 -0.00001 0.00000 -0.00002 -0.00002 -3.12784 D42 3.13007 -0.00001 0.00000 -0.00002 -0.00002 3.13005 D43 -1.02137 -0.00001 0.00000 -0.00001 -0.00001 -1.02138 D44 1.04177 -0.00002 0.00000 -0.00002 -0.00002 1.04175 D45 1.02556 -0.00001 0.00000 -0.00001 -0.00001 1.02555 D46 -3.12588 0.00000 0.00000 0.00000 0.00000 -3.12588 D47 -1.06275 -0.00001 0.00000 -0.00001 -0.00001 -1.06276 D48 -0.02723 -0.00003 0.00000 -0.00003 -0.00003 -0.02726 D49 -3.13788 -0.00001 0.00000 -0.00001 -0.00001 -3.13789 D50 2.04553 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0.00001 -2.84349 D69 -0.01433 -0.00001 0.00000 -0.00001 -0.00001 -0.01434 D70 3.13837 -0.00002 0.00000 -0.00003 -0.00003 3.13834 D71 3.10538 -0.00001 0.00000 -0.00001 -0.00001 3.10537 D72 -0.02511 -0.00002 0.00000 -0.00003 -0.00003 -0.02514 D73 2.84619 -0.00007 0.00000 -0.00008 -0.00008 2.84610 D74 -0.29373 -0.00007 0.00000 -0.00008 -0.00008 -0.29381 D75 -0.30702 -0.00005 0.00000 -0.00006 -0.00006 -0.30708 D76 2.83625 -0.00005 0.00000 -0.00006 -0.00006 2.83619 D77 3.13124 0.00002 0.00000 0.00002 0.00002 3.13126 D78 -0.02873 0.00000 0.00000 0.00001 0.00001 -0.02873 D79 -0.01202 0.00002 0.00000 0.00002 0.00002 -0.01200 D80 3.11119 0.00000 0.00000 0.00000 0.00000 3.11120 D81 -3.13556 0.00000 0.00000 0.00000 0.00000 -3.13556 D82 0.00071 -0.00003 0.00000 -0.00003 -0.00003 0.00068 D83 0.00768 0.00000 0.00000 0.00000 0.00000 0.00768 D84 -3.13924 -0.00003 0.00000 -0.00003 -0.00003 -3.13927 D85 0.00799 -0.00003 0.00000 -0.00003 -0.00003 0.00796 D86 3.13955 -0.00001 0.00000 -0.00001 -0.00001 3.13954 D87 -3.11548 -0.00001 0.00000 -0.00001 -0.00001 -3.11549 D88 0.01609 0.00001 0.00000 0.00001 0.00001 0.01610 D89 3.13805 0.00002 0.00000 0.00002 0.00002 3.13807 D90 0.00048 0.00001 0.00000 0.00001 0.00001 0.00049 D91 0.00646 0.00000 0.00000 0.00000 0.00000 0.00646 D92 -3.13112 0.00000 0.00000 0.00000 0.00000 -3.13112 D93 3.14086 0.00001 0.00000 0.00001 0.00001 3.14087 D94 0.00143 0.00002 0.00000 0.00002 0.00002 0.00145 D95 -0.00475 0.00001 0.00000 0.00001 0.00001 -0.00474 D96 3.13900 0.00002 0.00000 0.00003 0.00003 3.13903 D97 0.00061 -0.00002 0.00000 -0.00002 -0.00002 0.00059 D98 -3.13564 0.00001 0.00000 0.00002 0.00002 -3.13562 D99 3.14004 -0.00003 0.00000 -0.00004 -0.00004 3.14000 D100 0.00379 0.00000 0.00000 0.00000 0.00000 0.00379 D101 -3.11093 0.00002 0.00000 0.00003 0.00003 -3.11090 D102 0.02544 0.00001 0.00000 0.00001 0.00001 0.02544 D103 0.00137 0.00001 0.00000 0.00001 0.00001 0.00139 D104 3.13774 -0.00001 0.00000 -0.00001 -0.00001 3.13773 D105 -0.02173 -0.00002 0.00000 -0.00002 -0.00002 -0.02176 D106 3.10970 -0.00002 0.00000 -0.00003 -0.00003 3.10967 D107 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D108 -0.00187 -0.00001 0.00000 -0.00001 -0.00001 -0.00188 D109 3.14003 -0.00002 0.00000 -0.00002 -0.00002 3.14001 D110 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 D111 0.00370 0.00000 0.00000 0.00000 0.00000 0.00370 D112 -3.13631 0.00001 0.00000 0.00002 0.00002 -3.13629 D113 -3.14101 0.00001 0.00000 0.00001 0.00001 -3.14100 D114 0.00006 0.00001 0.00000 0.00001 0.00001 0.00006 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.14006 0.00000 0.00000 0.00000 0.00000 3.14005 D117 0.00055 0.00000 0.00000 0.00000 0.00000 0.00055 D118 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D119 -3.14051 0.00001 0.00000 0.00001 0.00001 -3.14051 D120 0.00011 0.00001 0.00000 0.00001 0.00001 0.00011 D121 3.13252 0.00000 0.00000 0.00000 0.00000 3.13251 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D124 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13973 Item Value Threshold Converged? Maximum Force 0.043387 0.000002 NO RMS Force 0.002692 0.000001 NO Maximum Displacement 0.033043 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.109940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994958 7.920881 6.672501 2 9 0 -2.009112 10.818137 2.840022 3 9 0 2.396852 9.466829 -0.012034 4 8 0 1.072811 8.393543 4.463013 5 7 0 1.123531 11.163938 5.086772 6 7 0 2.151393 10.897316 5.923998 7 7 0 2.718309 12.532055 4.467667 8 7 0 -0.510311 7.362963 6.487057 9 7 0 3.794803 4.286504 11.991363 10 6 0 3.078737 11.742410 5.513936 11 6 0 1.482133 12.133575 4.226977 12 6 0 -0.101708 10.396171 5.143409 13 6 0 -0.064489 9.169909 4.190182 14 6 0 -1.365259 8.320747 4.371013 15 6 0 -1.375198 7.105305 3.432679 16 6 0 -1.498296 7.860705 5.799319 17 6 0 -2.211278 7.230533 8.036902 18 6 0 -0.891263 7.008137 7.764723 19 6 0 2.997503 4.751913 11.273858 20 6 0 0.109693 6.432510 8.682217 21 6 0 -0.118443 6.383431 10.062774 22 6 0 0.822428 5.829726 10.915981 23 6 0 2.017578 5.322720 10.393326 24 6 0 2.261587 5.375058 9.016865 25 6 0 1.310950 5.926677 8.172142 26 6 0 0.058572 9.654484 2.748170 27 6 0 1.180791 9.325515 1.990049 28 6 0 1.302425 9.799369 0.693919 29 6 0 0.341350 10.602045 0.102023 30 6 0 -0.783836 10.936691 0.847114 31 6 0 -0.903762 10.461822 2.141812 32 1 0 4.047401 11.795516 5.990266 33 1 0 0.819894 12.513520 3.462410 34 1 0 0.912941 7.954630 5.317422 35 1 0 -2.219892 8.958889 4.135598 36 1 0 -2.760825 7.013775 8.940699 37 1 0 -1.029810 6.795107 10.482224 38 1 0 0.639993 5.796788 11.983899 39 1 0 3.189180 4.983775 8.614998 40 1 0 1.494432 5.963712 7.104903 41 1 0 1.954580 8.704544 2.420826 42 1 0 0.471338 10.955153 -0.913683 43 1 0 -1.567538 11.561623 0.435951 44 1 0 -0.940265 11.048423 4.897463 45 1 0 -0.210147 10.060710 6.175199 46 1 0 -0.495027 6.484498 3.612419 47 1 0 -2.271050 6.503104 3.600552 48 1 0 -1.368098 7.427624 2.389064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904475 0.000000 3 F 8.726086 5.419666 0.000000 4 O 4.653170 4.243938 4.788640 0.000000 5 N 5.476670 3.870519 5.522622 2.840200 0.000000 6 N 5.992024 5.179477 6.110894 3.093007 1.352234 7 N 7.665874 5.285381 5.437525 4.453646 2.190513 8 N 2.553259 5.242661 7.424017 2.768596 4.367797 9 N 9.359479 12.652853 13.148064 8.997392 10.104859 10 C 7.268846 5.821538 6.014947 4.042658 2.083249 11 C 6.616020 3.980303 5.090920 3.769761 1.344634 12 C 4.103179 3.020238 5.803884 2.419287 1.447027 13 C 4.038518 2.884640 4.879035 1.403792 2.488256 14 C 2.848273 2.999239 5.888810 2.440891 3.845793 15 C 3.712847 3.812900 5.627717 2.951930 5.045015 16 C 1.733801 4.214828 7.177997 2.946222 4.277037 17 C 1.718233 6.318175 9.540506 4.991044 5.941035 18 C 2.539998 6.326008 8.794022 4.083898 5.338680 19 C 8.192950 11.532340 12.245921 7.959493 9.105266 20 C 3.986611 7.606201 9.488319 4.751308 6.028391 21 C 4.704471 8.683858 10.832166 6.067698 7.011159 22 C 6.078856 9.905704 11.624493 6.948140 7.907222 23 C 6.761694 10.171836 11.206650 6.744713 7.942208 24 C 6.293530 9.274662 9.913723 5.591243 7.088860 25 C 4.976607 7.961200 8.982906 4.460917 6.081410 26 C 5.265909 2.374414 3.622361 2.357825 2.980209 27 C 6.429248 3.622963 2.346724 2.644954 3.601773 28 C 7.598662 4.075528 1.344144 4.029285 4.603391 29 C 7.841606 3.614970 2.350917 4.942748 5.076934 30 C 6.922377 2.342443 3.607687 4.794733 4.654503 31 C 5.599699 1.355086 4.064864 3.684101 3.643580 32 H 8.066787 6.896423 6.646406 4.770126 3.124773 33 H 6.778652 3.356333 4.882713 4.247280 2.133570 34 H 4.136309 4.782842 5.735141 0.973765 3.224470 35 H 2.848520 2.275906 6.226972 3.356890 4.116485 36 H 2.454054 7.228866 10.619347 6.053940 6.867665 37 H 4.432061 8.691781 11.358238 6.573197 7.268732 38 H 6.777580 10.763001 12.667209 7.968325 8.752741 39 H 7.116421 9.716602 9.754549 5.774470 7.410107 40 H 4.916514 7.350475 7.983545 3.614060 5.590418 41 H 6.571818 4.511525 2.587565 2.246056 3.721093 42 H 8.875371 4.501301 2.595319 5.986024 6.039405 43 H 7.361188 2.554862 4.506133 5.764148 5.387963 44 H 4.141743 2.329920 6.143367 3.360001 2.075677 45 H 3.547020 3.864372 6.740252 2.712381 2.044623 46 H 4.204397 4.655049 5.513068 2.612677 5.166296 47 H 3.459914 4.389365 6.604828 3.936878 5.954444 48 H 4.608450 3.479920 4.909019 3.345490 5.238883 6 7 8 9 10 6 N 0.000000 7 N 2.261563 0.000000 8 N 4.460197 6.420392 0.000000 9 N 9.122310 11.214007 7.635182 0.000000 10 C 1.319963 1.359458 5.745240 9.902543 0.000000 11 C 2.203663 1.320927 5.642387 11.278771 2.087683 12 C 2.436582 3.601544 3.342558 9.970220 3.473454 13 C 3.301543 4.373213 2.956255 9.979990 4.271997 14 C 4.627885 5.866854 2.475061 10.048438 5.723910 15 C 5.746552 6.875871 3.184908 10.388726 6.758099 16 C 4.749398 6.432306 1.302629 8.895685 6.008186 17 C 6.078039 8.071332 2.304962 7.770333 7.396394 18 C 5.269890 7.376534 1.379659 6.872480 6.575734 19 C 8.191635 10.340831 6.483503 1.169233 9.058165 20 C 5.631234 7.859501 2.463509 5.397761 6.859174 21 C 6.531216 8.783960 3.728109 4.840460 7.722211 22 C 7.236470 9.491908 4.872615 3.517527 8.320628 23 C 7.146252 9.358363 5.080527 2.604994 8.133076 24 C 6.330347 8.492726 4.246777 3.518997 7.313099 25 C 5.519760 7.702909 2.866954 4.842121 6.634296 26 C 4.001302 4.279168 4.421987 11.323041 4.596770 27 C 4.346100 4.334103 5.189847 11.500042 4.675613 28 C 5.411096 4.869648 6.540836 12.815454 5.492108 29 C 6.104002 5.332328 7.210107 13.898518 6.171104 30 C 5.864459 5.283807 6.682462 13.761657 6.111291 31 C 4.881451 4.776491 5.351531 12.538929 5.373214 32 H 2.099047 2.151112 6.377073 9.615728 1.080750 33 H 3.231783 2.148223 6.119328 12.217893 3.147338 34 H 3.249784 4.993421 1.934881 8.142589 4.367673 35 H 5.105292 6.104393 3.316475 10.941699 6.141927 36 H 6.950702 8.971083 3.347701 7.727924 8.258521 37 H 6.908371 9.117887 4.068624 5.643356 8.126491 38 H 8.063629 10.304221 5.830213 3.497690 9.119119 39 H 6.579395 8.625462 4.886195 3.500401 7.436930 40 H 5.115328 7.183036 2.521633 5.655282 6.199560 41 H 4.137536 4.407118 4.940623 10.700499 4.478805 42 H 7.041294 6.041062 8.284830 14.901561 6.980873 43 H 6.662614 5.963636 7.440588 14.670024 6.885237 44 H 3.261129 3.971278 4.036617 10.884293 4.124807 45 H 2.517913 4.195123 2.732251 9.121889 3.752618 46 H 5.640913 6.901444 3.005907 9.666464 6.635751 47 H 6.653233 7.873616 3.488763 10.588371 7.728621 48 H 6.076294 6.861088 4.187305 11.345763 6.939492 11 12 13 14 15 11 C 0.000000 12 C 2.523287 0.000000 13 C 3.343159 1.553623 0.000000 14 C 4.760887 2.549616 1.563898 0.000000 15 C 5.837700 3.921501 2.560148 1.535535 0.000000 16 C 5.441749 2.968040 2.521733 1.506452 2.487322 17 C 7.224724 4.779524 4.813225 3.917022 4.681195 18 C 6.664741 4.355853 4.258422 3.669454 4.360074 19 C 10.317162 8.890735 8.892297 8.911765 9.281329 20 C 7.364435 5.317749 5.263276 4.932282 5.496836 21 C 8.347607 6.348426 6.500362 6.140349 6.786656 22 C 9.215015 7.418155 7.561734 7.336741 7.902941 23 C 9.203169 7.602164 7.590445 7.529941 7.946015 24 C 8.320345 6.767599 6.565698 6.589009 6.884990 25 C 7.356577 5.580789 5.316615 5.228982 5.573784 26 C 3.218584 2.512560 1.526223 2.537670 3.003758 27 C 3.602757 3.568583 2.532888 3.627798 3.680161 28 C 4.238314 4.703799 3.806380 4.777434 4.682782 29 C 4.545571 5.065003 4.350720 5.132359 5.125134 30 C 4.241535 4.383562 3.849037 4.427084 4.659868 31 C 3.582620 3.107602 2.563053 3.125143 3.626954 32 H 3.131146 4.459870 5.200169 6.632713 7.612089 33 H 1.080500 2.856270 3.534335 4.814541 5.836789 34 H 4.356218 2.649701 1.924303 2.493979 3.083697 35 H 4.877701 2.751030 2.166396 1.092265 2.154850 36 H 8.150719 5.738546 5.872525 4.953566 5.680372 37 H 8.598676 6.506303 6.794212 6.307695 7.064815 38 H 10.051564 8.276277 8.521518 8.267252 8.882375 39 H 8.560863 7.223288 6.905727 7.063264 7.224324 40 H 6.808071 5.103118 4.604947 4.605172 4.798255 41 H 3.904311 3.808199 2.724670 3.869349 3.829991 42 H 5.369988 6.109764 5.433567 6.183947 6.092773 43 H 4.898928 5.066271 4.698266 5.101853 5.373652 44 H 2.737722 1.090459 2.189987 2.810335 4.228822 45 H 3.310007 1.090359 2.180604 2.759863 4.196806 46 H 6.016554 4.218983 2.780397 2.169004 1.091975 47 H 6.795660 4.716187 3.511185 2.172071 1.092419 48 H 5.800665 4.242927 2.824709 2.173890 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431509 0.000000 18 C 2.226696 1.366010 0.000000 19 C 7.736108 6.614593 5.703251 0.000000 20 C 3.596730 2.537751 1.474806 4.228529 0.000000 21 C 4.718408 3.033430 2.503706 3.719905 1.400140 22 C 5.974183 4.410751 3.775687 2.453713 2.420959 23 C 6.317249 5.203433 4.267498 1.435761 2.792768 24 C 5.537848 4.940611 3.765005 2.454364 2.420918 25 C 4.154830 3.758248 2.487023 3.720910 1.399665 26 C 3.866651 6.244873 5.750752 10.264496 6.752529 27 C 4.881978 7.242894 6.558240 10.507492 7.368978 28 C 6.137391 8.536067 7.911986 11.844206 8.750500 29 C 6.584712 8.991402 8.552923 12.887556 9.542454 30 C 5.873370 8.213784 7.956029 12.699095 9.081568 31 C 4.527322 6.848570 6.598881 11.455008 7.748506 32 H 6.802495 8.012418 7.103386 8.867411 7.177323 33 H 5.699460 7.617345 7.193553 11.225117 8.045462 34 H 2.460714 4.204835 3.184381 7.076859 3.779405 35 H 2.120066 4.267020 4.329116 9.791559 5.699237 36 H 3.489919 1.079738 2.208668 6.611958 2.940162 37 H 4.825409 2.750466 2.729357 4.584820 2.161010 38 H 6.861564 5.075841 4.649038 2.674654 3.403890 39 H 6.178770 5.877675 4.633683 2.675825 3.403908 40 H 3.776182 4.025636 2.686582 4.594330 2.150626 41 H 4.903940 7.146145 6.287595 9.751265 6.911640 42 H 7.649802 10.058937 9.630699 13.906756 10.614443 43 H 6.516695 8.771955 8.654623 13.589407 9.855040 44 H 3.359507 5.103708 4.954543 9.788282 6.060810 45 H 2.576943 3.934510 3.508378 8.029239 4.421682 46 H 2.771828 4.803971 4.203907 8.596352 5.106001 47 H 2.697185 4.495990 4.415789 9.471217 5.612151 48 H 3.440110 5.713832 5.413045 10.254632 6.540482 21 22 23 24 25 21 C 0.000000 22 C 1.385564 0.000000 23 C 2.407688 1.399503 0.000000 24 C 2.788420 2.425808 1.398901 0.000000 25 C 2.413768 2.788674 2.407851 1.386200 0.000000 26 C 8.014646 9.051264 9.002794 7.903372 6.699587 27 C 8.689807 9.592769 9.345461 8.133287 7.056012 28 C 10.072882 10.976293 10.706555 9.474489 8.421499 29 C 10.827035 11.829969 11.687255 10.511095 9.376888 30 C 10.300646 11.403651 11.423430 10.341721 9.118356 31 C 8.943805 10.070854 10.150472 9.119263 7.863675 32 H 7.951744 8.381752 8.087286 7.319269 6.833156 33 H 9.056670 10.011435 10.058810 9.159044 8.112288 34 H 5.103997 5.988929 5.823399 4.707325 3.524263 35 H 6.795623 8.063558 8.386718 7.533543 6.160751 36 H 2.939144 4.259508 5.272848 5.283542 4.283901 37 H 1.084437 2.133281 3.385617 3.872610 3.401442 38 H 2.147114 1.083890 2.156944 3.407451 3.872538 39 H 3.872397 3.407591 2.156382 1.083987 2.147774 40 H 3.395074 3.872190 3.390911 2.142577 1.083529 41 H 8.251325 9.039580 8.660338 7.395097 6.419380 42 H 11.905087 12.897063 12.726493 11.530752 10.418385 43 H 11.026753 12.181856 12.285206 11.250238 9.994347 44 H 7.008422 8.158703 8.469771 7.707684 6.482574 45 H 5.352012 6.437581 6.723385 6.011645 4.836502 46 H 6.462129 7.450264 7.324180 6.167480 4.935970 47 H 6.812368 7.971107 8.119570 7.152183 5.836303 48 H 7.844604 8.947625 8.942127 7.830414 6.547835 26 27 28 29 30 26 C 0.000000 27 C 1.393680 0.000000 28 C 2.405849 1.385383 0.000000 29 C 2.824877 2.428752 1.385025 0.000000 30 C 2.442892 2.786028 2.381062 1.390393 0.000000 31 C 1.394830 2.378989 2.720753 2.393889 1.384242 32 H 5.568299 5.506368 6.290531 7.059079 7.108477 33 H 3.043655 3.530081 3.906916 3.895503 3.449365 34 H 3.196953 3.608667 4.993149 5.876726 5.635192 35 H 2.756847 4.037628 4.995826 5.052688 4.097326 36 H 7.298613 8.318173 9.606191 10.031020 9.208902 37 H 8.317223 9.132730 10.501230 11.140980 10.490404 38 H 10.025895 10.612324 11.996797 12.820245 12.348032 39 H 8.126247 8.171552 9.460088 10.589893 10.562295 40 H 5.887667 6.128770 7.473276 8.478447 8.311495 41 H 2.145784 1.081629 2.146196 3.402920 3.867554 42 H 3.907849 3.404513 2.147307 1.083162 2.162455 43 H 3.409951 3.868942 3.377687 2.162441 1.083413 44 H 2.749582 3.990031 4.925401 4.983778 4.054909 45 H 3.461467 4.471096 5.692153 6.122145 5.430005 46 H 3.331998 3.675843 4.768317 5.475089 5.249033 47 H 4.010597 4.740773 5.664239 5.988795 5.426778 48 H 2.668942 3.202817 3.953528 4.269627 3.877179 31 32 33 34 35 31 C 0.000000 32 H 6.411190 0.000000 33 H 2.987380 4.162017 0.000000 34 H 4.435192 5.002995 4.922724 0.000000 35 H 2.822444 7.124970 4.725345 3.495696 0.000000 36 H 7.846182 8.827346 8.548708 5.244988 5.212012 37 H 9.111705 8.423766 9.241182 5.638613 6.810133 38 H 11.000565 9.138862 10.851850 7.012325 8.931610 39 H 9.416120 7.350208 9.426544 4.988110 8.069982 40 H 7.114535 6.462971 7.524809 2.738061 5.619970 41 H 3.366897 5.164776 4.108614 3.168225 4.520105 42 H 3.386787 7.820419 4.658346 6.929994 6.059953 43 H 2.135444 7.901434 3.970566 6.556823 4.570249 44 H 2.817632 5.160346 2.702601 3.630743 2.565937 45 H 4.112202 4.601137 3.799537 2.536274 3.068070 46 H 4.260148 7.382054 6.172571 2.655315 3.061289 47 H 4.434957 8.581560 6.760039 3.897739 2.513916 48 H 3.079464 7.834205 5.639656 3.749154 2.474007 36 37 38 39 40 36 H 0.000000 37 H 2.328203 0.000000 38 H 4.723102 2.457623 0.000000 39 H 6.295199 4.956544 4.302191 0.000000 40 H 4.751840 4.297593 4.956060 2.472414 0.000000 41 H 8.222073 8.805605 10.081447 7.330492 5.446511 42 H 11.094602 12.223998 13.891898 11.568914 9.500470 43 H 9.717901 11.132674 13.094336 11.523508 9.229691 44 H 5.995046 7.020560 8.960718 8.225103 6.054323 45 H 4.841256 5.466853 7.255672 6.579005 4.533799 46 H 5.814167 6.897586 8.476019 6.391506 4.052976 47 H 5.386820 6.998811 8.902447 7.567505 5.172067 48 H 6.710804 8.124886 9.937451 8.093419 5.707562 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950550 2.519193 0.000000 44 H 4.472989 5.980865 4.534527 0.000000 45 H 4.540985 7.177514 6.085574 1.772359 0.000000 46 H 3.514124 6.434766 6.084195 4.762246 4.408888 47 H 4.908567 6.907948 6.008181 4.910488 4.851050 48 H 3.559736 5.170602 4.576502 4.425527 4.754873 46 47 48 46 H 0.000000 47 H 1.776160 0.000000 48 H 1.774356 1.771373 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320336 0.0729792 0.0654802 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.1190693901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.0766212039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000687 -0.000231 0.000347 Rot= 1.000000 0.000000 -0.000014 -0.000019 Ang= 0.00 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 5.11D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1327 707. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3187 1809. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438089 A.U. after 11 cycles NFock= 11 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 0.000019040 0.000056886 0.000038116 2 9 -0.000002811 -0.000004030 -0.000000571 3 9 0.000003192 0.000009709 0.000004371 4 8 -0.000024604 -0.000035594 -0.000007328 5 7 0.000030432 -0.000053303 -0.000050436 6 7 -0.000005683 0.000009854 0.000012902 7 7 -0.000002614 0.000004472 0.000005809 8 7 0.000015499 0.000034539 0.000016033 9 7 -0.015233869 0.008887643 -0.013706178 10 6 -0.000000020 0.000001796 0.000002945 11 6 -0.000009064 0.000021252 0.000018276 12 6 -0.000005791 0.000034344 0.000005120 13 6 0.000010165 0.000042352 0.000020868 14 6 0.000011446 0.000070973 0.000011227 15 6 0.000008563 0.000006389 -0.000005438 16 6 -0.000018585 -0.000149672 -0.000046321 17 6 -0.000013264 -0.000002661 -0.000000029 18 6 0.000014306 -0.000001643 -0.000009403 19 6 0.014934380 -0.008724069 0.013435160 20 6 -0.000035096 0.000019097 -0.000021736 21 6 0.000023371 -0.000037154 0.000067847 22 6 -0.000165808 0.000118514 0.000093079 23 6 0.000339011 -0.000206435 0.000309133 24 6 0.000059193 0.000031772 -0.000216337 25 6 0.000080316 -0.000005481 0.000021244 26 6 -0.000009141 -0.000032508 -0.000011882 27 6 -0.000006541 -0.000009613 -0.000004917 28 6 -0.000000325 -0.000001360 -0.000001154 29 6 -0.000002249 -0.000001190 -0.000000539 30 6 0.000009961 0.000017983 0.000007627 31 6 -0.000007059 -0.000011066 -0.000004307 32 1 0.000002606 -0.000003874 -0.000002284 33 1 0.000006336 -0.000009879 -0.000008802 34 1 0.000015120 0.000023426 0.000008451 35 1 -0.000011959 -0.000010390 0.000013412 36 1 -0.000005310 -0.000020454 -0.000005413 37 1 0.000005598 -0.000011138 0.000004626 38 1 0.000001595 0.000001198 -0.000007165 39 1 -0.000025030 -0.000037358 -0.000004596 40 1 -0.000010475 -0.000037837 0.000000828 41 1 0.000004883 0.000009463 0.000003434 42 1 0.000002383 0.000006612 0.000002799 43 1 -0.000002922 -0.000003131 -0.000000834 44 1 -0.000004350 -0.000001713 0.000011439 45 1 0.000005858 -0.000001268 0.000000952 46 1 -0.000000575 0.000001635 -0.000001333 47 1 -0.000001336 0.000001226 -0.000000161 48 1 0.000001227 0.000001685 0.000001464 ------------------------------------------------------------------- Cartesian Forces: Max 0.015233869 RMS 0.002607412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022336479 RMS 0.001385682 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312586 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00001 0.00000 0.00002 0.00002 3.27643 R2 3.24699 -0.00002 0.00000 -0.00004 -0.00004 3.24695 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65278 0.00000 0.00000 0.00000 0.00000 2.65278 R6 1.84015 -0.00001 0.00000 -0.00001 -0.00001 1.84014 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46161 -0.00001 0.00000 -0.00002 -0.00002 2.46159 R14 2.60718 -0.00001 0.00000 -0.00002 -0.00002 2.60716 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95534 0.00000 0.00000 0.00001 0.00001 2.95535 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90174 0.00000 0.00000 0.00000 0.00000 2.90174 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58139 0.00000 0.00000 0.00000 0.00000 2.58139 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78698 -0.00003 0.00000 -0.00007 -0.00007 2.78691 R32 2.71320 -0.00044 0.00000 -0.00097 -0.00097 2.71222 R33 2.64588 0.00006 0.00000 0.00013 0.00013 2.64601 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61834 -0.00008 0.00000 -0.00017 -0.00017 2.61817 R36 2.04929 -0.00001 0.00000 -0.00001 -0.00001 2.04927 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04826 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64354 0.00016 0.00000 0.00035 0.00035 2.64389 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04757 0.00000 0.00000 -0.00001 -0.00001 2.04756 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56305 0.00000 0.00000 0.00001 0.00001 1.56306 A2 1.86168 0.00001 0.00000 0.00001 0.00001 1.86169 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11153 0.00000 0.00000 0.00000 0.00000 2.11153 A5 2.25681 0.00000 0.00000 0.00000 0.00000 2.25681 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95819 -0.00001 0.00000 -0.00003 -0.00003 1.95817 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90174 0.00000 0.00000 0.00001 0.00001 1.90175 A17 1.85927 0.00000 0.00000 -0.00001 -0.00001 1.85926 A18 1.93066 0.00000 0.00000 0.00000 0.00000 1.93066 A19 1.91786 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89756 0.00000 0.00000 0.00000 0.00000 1.89755 A21 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A22 1.92953 0.00000 0.00000 0.00001 0.00001 1.92953 A23 1.86910 0.00000 0.00000 0.00000 0.00000 1.86910 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90819 -0.00001 0.00000 -0.00001 -0.00001 1.90818 A26 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A27 1.94391 0.00000 0.00000 0.00000 0.00000 1.94390 A28 1.92719 0.00000 0.00000 0.00001 0.00001 1.92720 A29 1.88456 0.00000 0.00000 -0.00001 -0.00001 1.88456 A30 1.91462 0.00000 0.00000 0.00001 0.00001 1.91462 A31 1.90253 0.00000 0.00000 0.00001 0.00001 1.90254 A32 1.88985 0.00000 0.00000 -0.00001 -0.00001 1.88984 A33 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A34 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89896 0.00000 0.00000 0.00000 0.00000 1.89896 A37 1.89631 0.00000 0.00000 0.00000 0.00000 1.89630 A38 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 -0.00001 0.00000 -0.00002 -0.00002 2.14494 A41 2.15350 0.00001 0.00000 0.00001 0.00001 2.15351 A42 1.92616 -0.00001 0.00000 -0.00002 -0.00002 1.92614 A43 2.10971 0.00001 0.00000 0.00001 0.00001 2.10972 A44 2.24711 0.00000 0.00000 0.00001 0.00001 2.24712 A45 1.99267 0.00002 0.00000 0.00004 0.00004 1.99271 A46 2.08185 -0.00001 0.00000 -0.00002 -0.00002 2.08184 A47 2.20861 -0.00001 0.00000 -0.00002 -0.00002 2.20859 A48 2.11356 -0.00002 0.00000 -0.00005 -0.00005 2.11351 A49 2.09074 -0.00003 0.00000 -0.00006 -0.00006 2.09069 A50 2.07888 0.00005 0.00000 0.00011 0.00011 2.07898 A51 2.10660 0.00001 0.00000 0.00001 0.00001 2.10662 A52 2.10019 0.00001 0.00000 0.00001 0.00001 2.10020 A53 2.07625 -0.00001 0.00000 -0.00003 -0.00003 2.07623 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09518 0.00002 0.00000 0.00006 0.00006 2.09524 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09356 -0.00002 0.00000 -0.00004 -0.00004 2.09352 A59 2.09771 0.00004 0.00000 0.00009 0.00009 2.09780 A60 2.08848 -0.00005 0.00000 -0.00011 -0.00011 2.08837 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09973 A63 2.10634 0.00000 0.00000 0.00001 0.00001 2.10635 A64 2.08510 0.00001 0.00000 0.00001 0.00001 2.08511 A65 2.09173 -0.00001 0.00000 -0.00002 -0.00002 2.09171 A66 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13989 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08401 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14104 -0.00001 0.00000 -0.00002 -0.00002 3.14102 A85 3.14241 0.00000 0.00000 0.00001 0.00001 3.14241 D1 0.00062 -0.00001 0.00000 -0.00001 -0.00001 0.00060 D2 3.12486 0.00004 0.00000 0.00010 0.00010 3.12496 D3 0.00770 0.00001 0.00000 0.00001 0.00001 0.00771 D4 -3.11401 0.00001 0.00000 0.00002 0.00002 -3.11399 D5 1.25159 -0.00001 0.00000 -0.00003 -0.00003 1.25156 D6 -0.86264 -0.00002 0.00000 -0.00004 -0.00004 -0.86268 D7 -2.96272 -0.00002 0.00000 -0.00004 -0.00004 -2.96276 D8 0.00564 0.00000 0.00000 0.00000 0.00000 0.00563 D9 3.08442 0.00001 0.00000 0.00003 0.00003 3.08445 D10 -0.00686 0.00000 0.00000 0.00000 0.00000 -0.00686 D11 -3.14125 0.00000 0.00000 -0.00001 -0.00001 -3.14125 D12 -3.07886 -0.00002 0.00000 -0.00003 -0.00003 -3.07889 D13 0.06994 -0.00002 0.00000 -0.00004 -0.00004 0.06990 D14 -1.58749 -0.00001 0.00000 -0.00003 -0.00003 -1.58752 D15 2.55406 -0.00002 0.00000 -0.00003 -0.00003 2.55403 D16 0.50979 -0.00001 0.00000 -0.00003 -0.00003 0.50977 D17 1.47761 0.00001 0.00000 0.00001 0.00001 1.47763 D18 -0.66402 0.00000 0.00000 0.00001 0.00001 -0.66402 D19 -2.70829 0.00001 0.00000 0.00001 0.00001 -2.70828 D20 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00280 D21 3.13181 0.00000 0.00000 0.00001 0.00001 3.13182 D22 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D23 -3.13560 0.00000 0.00000 0.00000 0.00000 -3.13561 D24 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D25 3.13878 0.00000 0.00000 0.00001 0.00001 3.13879 D26 -0.00877 0.00000 0.00000 0.00001 0.00001 -0.00876 D27 -3.13292 -0.00005 0.00000 -0.00010 -0.00010 -3.13302 D28 0.01510 0.00000 0.00000 0.00000 0.00000 0.01510 D29 -3.13670 0.00001 0.00000 0.00002 0.00002 -3.13668 D30 0.94555 0.00000 0.00000 -0.00001 -0.00001 0.94554 D31 3.06836 0.00000 0.00000 0.00001 0.00001 3.06837 D32 -1.09897 0.00000 0.00000 0.00000 0.00000 -1.09897 D33 3.07068 0.00000 0.00000 0.00000 0.00000 3.07068 D34 -1.08969 0.00001 0.00000 0.00001 0.00001 -1.08968 D35 1.02616 0.00000 0.00000 0.00001 0.00001 1.02617 D36 -1.11721 0.00000 0.00000 0.00000 0.00000 -1.11721 D37 1.00561 0.00000 0.00000 0.00001 0.00001 1.00562 D38 3.12146 0.00000 0.00000 0.00001 0.00001 3.12147 D39 -1.03954 -0.00001 0.00000 -0.00002 -0.00002 -1.03956 D40 1.09221 0.00000 0.00000 -0.00001 -0.00001 1.09220 D41 -3.12784 -0.00001 0.00000 -0.00002 -0.00002 -3.12787 D42 3.13005 -0.00001 0.00000 -0.00003 -0.00003 3.13002 D43 -1.02138 -0.00001 0.00000 -0.00002 -0.00002 -1.02140 D44 1.04175 -0.00002 0.00000 -0.00003 -0.00003 1.04171 D45 1.02555 -0.00001 0.00000 -0.00002 -0.00002 1.02553 D46 -3.12588 0.00000 0.00000 -0.00001 -0.00001 -3.12589 D47 -1.06276 -0.00001 0.00000 -0.00002 -0.00002 -1.06278 D48 -0.02726 -0.00002 0.00000 -0.00005 -0.00005 -0.02732 D49 -3.13789 -0.00001 0.00000 -0.00002 -0.00002 -3.13791 D50 2.04550 -0.00003 0.00000 -0.00006 -0.00006 2.04544 D51 -1.06513 -0.00001 0.00000 -0.00002 -0.00002 -1.06516 D52 -2.12896 -0.00003 0.00000 -0.00006 -0.00006 -2.12902 D53 1.04360 -0.00001 0.00000 -0.00003 -0.00003 1.04357 D54 1.00573 0.00000 0.00000 0.00000 0.00000 1.00573 D55 3.10256 0.00000 0.00000 0.00001 0.00001 3.10256 D56 -1.08950 0.00000 0.00000 0.00001 0.00001 -1.08949 D57 -1.13328 0.00000 0.00000 -0.00001 -0.00001 -1.13328 D58 0.96355 0.00000 0.00000 0.00000 0.00000 0.96355 D59 3.05468 0.00000 0.00000 0.00000 0.00000 3.05468 D60 3.08335 0.00000 0.00000 0.00000 0.00000 3.08334 D61 -1.10301 0.00000 0.00000 0.00000 0.00000 -1.10301 D62 0.98812 0.00000 0.00000 0.00000 0.00000 0.98812 D63 2.37702 -0.00006 0.00000 -0.00013 -0.00013 2.37689 D64 -0.78360 0.00000 0.00000 0.00000 0.00000 -0.78360 D65 -1.75727 -0.00005 0.00000 -0.00012 -0.00012 -1.75739 D66 1.36530 0.00000 0.00000 0.00000 0.00000 1.36530 D67 0.31713 -0.00005 0.00000 -0.00011 -0.00011 0.31702 D68 -2.84349 0.00000 0.00000 0.00001 0.00001 -2.84348 D69 -0.01434 0.00000 0.00000 -0.00001 -0.00001 -0.01434 D70 3.13834 -0.00002 0.00000 -0.00004 -0.00004 3.13830 D71 3.10537 -0.00001 0.00000 -0.00002 -0.00002 3.10535 D72 -0.02514 -0.00002 0.00000 -0.00005 -0.00005 -0.02519 D73 2.84610 -0.00006 0.00000 -0.00014 -0.00014 2.84596 D74 -0.29381 -0.00006 0.00000 -0.00014 -0.00014 -0.29395 D75 -0.30708 -0.00005 0.00000 -0.00011 -0.00011 -0.30719 D76 2.83619 -0.00005 0.00000 -0.00011 -0.00011 2.83608 D77 3.13126 0.00002 0.00000 0.00003 0.00003 3.13130 D78 -0.02873 0.00000 0.00000 0.00001 0.00001 -0.02872 D79 -0.01200 0.00002 0.00000 0.00004 0.00004 -0.01196 D80 3.11120 0.00000 0.00000 0.00001 0.00001 3.11120 D81 -3.13556 0.00001 0.00000 0.00001 0.00001 -3.13555 D82 0.00068 -0.00003 0.00000 -0.00006 -0.00006 0.00062 D83 0.00768 0.00001 0.00000 0.00001 0.00001 0.00769 D84 -3.13927 -0.00003 0.00000 -0.00006 -0.00006 -3.13933 D85 0.00796 -0.00003 0.00000 -0.00006 -0.00006 0.00790 D86 3.13954 -0.00001 0.00000 -0.00002 -0.00002 3.13952 D87 -3.11549 -0.00001 0.00000 -0.00003 -0.00003 -3.11552 D88 0.01610 0.00000 0.00000 0.00001 0.00001 0.01611 D89 3.13807 0.00002 0.00000 0.00005 0.00005 3.13812 D90 0.00049 0.00001 0.00000 0.00003 0.00003 0.00052 D91 0.00646 0.00001 0.00000 0.00001 0.00001 0.00647 D92 -3.13112 0.00000 0.00000 -0.00001 -0.00001 -3.13113 D93 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D94 0.00145 0.00001 0.00000 0.00003 0.00003 0.00149 D95 -0.00474 0.00001 0.00000 0.00002 0.00002 -0.00472 D96 3.13903 0.00002 0.00000 0.00006 0.00006 3.13908 D97 0.00059 -0.00002 0.00000 -0.00004 -0.00004 0.00055 D98 -3.13562 0.00001 0.00000 0.00003 0.00003 -3.13559 D99 3.14000 -0.00003 0.00000 -0.00008 -0.00008 3.13993 D100 0.00379 0.00000 0.00000 0.00000 0.00000 0.00378 D101 -3.11090 0.00002 0.00000 0.00005 0.00005 -3.11085 D102 0.02544 0.00001 0.00000 0.00001 0.00001 0.02545 D103 0.00139 0.00001 0.00000 0.00002 0.00002 0.00141 D104 3.13773 -0.00001 0.00000 -0.00002 -0.00002 3.13771 D105 -0.02176 -0.00002 0.00000 -0.00004 -0.00004 -0.02179 D106 3.10967 -0.00002 0.00000 -0.00005 -0.00005 3.10962 D107 -3.13330 0.00000 0.00000 -0.00001 -0.00001 -3.13331 D108 -0.00188 -0.00001 0.00000 -0.00002 -0.00002 -0.00189 D109 3.14001 -0.00002 0.00000 -0.00004 -0.00004 3.13997 D110 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 D111 0.00370 0.00000 0.00000 0.00001 0.00001 0.00371 D112 -3.13629 0.00001 0.00000 0.00003 0.00003 -3.13626 D113 -3.14100 0.00001 0.00000 0.00002 0.00002 -3.14098 D114 0.00006 0.00001 0.00000 0.00001 0.00001 0.00007 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.14005 0.00000 0.00000 -0.00001 -0.00001 3.14004 D117 0.00055 0.00000 0.00000 0.00001 0.00001 0.00056 D118 3.14117 0.00000 0.00000 0.00001 0.00001 3.14118 D119 -3.14051 0.00001 0.00000 0.00002 0.00002 -3.14049 D120 0.00011 0.00001 0.00000 0.00001 0.00001 0.00013 D121 3.13251 0.00000 0.00000 -0.00001 -0.00001 3.13251 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00812 0.00000 0.00000 -0.00001 -0.00001 -0.00813 D124 -3.13973 0.00000 0.00000 0.00000 0.00000 -3.13972 Item Value Threshold Converged? Maximum Force 0.022336 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032823 0.000006 NO RMS Displacement 0.003126 0.000004 NO Predicted change in Energy=-6.495212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994370 7.920458 6.673136 2 9 0 -2.009110 10.817621 2.840574 3 9 0 2.396883 9.467007 -0.011763 4 8 0 1.073178 8.393313 4.463282 5 7 0 1.123732 11.163704 5.087083 6 7 0 2.151668 10.897168 5.924248 7 7 0 2.718342 12.531980 4.467906 8 7 0 -0.509738 7.362536 6.487436 9 7 0 3.777434 4.297262 11.974906 10 6 0 3.078907 11.742354 5.514141 11 6 0 1.482190 12.133388 4.227280 12 6 0 -0.101442 10.395843 5.143810 13 6 0 -0.064206 9.169595 4.190563 14 6 0 -1.364905 8.320334 4.371484 15 6 0 -1.374842 7.104930 3.433104 16 6 0 -1.497794 7.860235 5.799788 17 6 0 -2.210567 7.230176 8.037472 18 6 0 -0.890580 7.007780 7.765146 19 6 0 2.998125 4.752095 11.273665 20 6 0 0.110449 6.432245 8.682556 21 6 0 -0.117561 6.383415 10.063213 22 6 0 0.823306 5.829871 10.916381 23 6 0 2.018473 5.322640 10.393501 24 6 0 2.262353 5.374707 9.016820 25 6 0 1.311637 5.926254 8.172282 26 6 0 0.058703 9.654215 2.748554 27 6 0 1.180918 9.325406 1.990357 28 6 0 1.302440 9.799357 0.694251 29 6 0 0.341247 10.601961 0.102449 30 6 0 -0.783945 10.936430 0.847612 31 6 0 -0.903755 10.461472 2.142287 32 1 0 4.047595 11.795542 5.990412 33 1 0 0.819874 12.513277 3.462754 34 1 0 0.913440 7.954395 5.317706 35 1 0 -2.219598 8.958434 4.136175 36 1 0 -2.760017 7.013441 8.941336 37 1 0 -1.028849 6.795213 10.482694 38 1 0 0.641023 5.797125 11.984323 39 1 0 3.189821 4.983250 8.614855 40 1 0 1.494897 5.963088 7.105003 41 1 0 1.954810 8.704518 2.421068 42 1 0 0.471152 10.955155 -0.913237 43 1 0 -1.567740 11.561294 0.436522 44 1 0 -0.940073 11.048030 4.897945 45 1 0 -0.209767 10.060365 6.175606 46 1 0 -0.494612 6.484176 3.612742 47 1 0 -2.270637 6.502658 3.601027 48 1 0 -1.367851 7.427293 2.389503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904368 0.000000 3 F 8.726128 5.419664 0.000000 4 O 4.653170 4.243931 4.788637 0.000000 5 N 5.476584 3.870565 5.522492 2.840203 0.000000 6 N 5.991939 5.179521 6.110786 3.093032 1.352234 7 N 7.665785 5.285455 5.437355 4.453668 2.190511 8 N 2.553265 5.242645 7.424071 2.768632 4.367847 9 N 9.332397 12.626764 13.126782 8.973022 10.081283 10 C 7.268759 5.821598 6.014813 4.042689 2.083248 11 C 6.615934 3.980374 5.090750 3.769769 1.344634 12 C 4.103097 3.020263 5.803817 2.419292 1.447024 13 C 4.038486 2.884634 4.879033 1.403792 2.488256 14 C 2.848273 2.999188 5.888868 2.440901 3.845796 15 C 3.712919 3.812803 5.627826 2.951948 5.045014 16 C 1.733813 4.214798 7.178046 2.946237 4.277061 17 C 1.718211 6.318077 9.540555 4.991062 5.940959 18 C 2.539961 6.325931 8.794061 4.083913 5.338650 19 C 8.192277 11.531697 12.245521 7.958970 9.104718 20 C 3.986533 7.606103 9.488347 4.751305 6.028339 21 C 4.704375 8.683700 10.832179 6.067682 7.010979 22 C 6.078679 9.905498 11.624510 6.948104 7.907006 23 C 6.761537 10.171674 11.206627 6.744636 7.942082 24 C 6.293397 9.274520 9.913643 5.591138 7.088848 25 C 4.976544 7.961152 8.982944 4.460932 6.081500 26 C 5.265882 2.374412 3.622358 2.357822 2.980195 27 C 6.429256 3.622962 2.346722 2.644951 3.601711 28 C 7.598678 4.075528 1.344142 4.029282 4.603297 29 C 7.841602 3.614971 2.350916 4.942744 5.076850 30 C 6.922341 2.342444 3.607686 4.794729 4.654461 31 C 5.599644 1.355086 4.064862 3.684096 3.643578 32 H 8.066701 6.896484 6.646280 4.770162 3.124772 33 H 6.778569 3.356413 4.882518 4.247273 2.133571 34 H 4.136342 4.782839 5.735140 0.973758 3.224449 35 H 2.848480 2.275844 6.227032 3.356893 4.116467 36 H 2.454044 7.228758 10.619396 6.053956 6.867565 37 H 4.431950 8.691528 11.358157 6.573108 7.268420 38 H 6.777414 10.762747 12.667169 7.968250 8.752434 39 H 7.116297 9.716537 9.754556 5.774449 7.410257 40 H 4.916435 7.350504 7.983695 3.614212 5.590722 41 H 6.571851 4.511524 2.587563 2.246055 3.721010 42 H 8.875376 4.501302 2.595319 5.986020 6.039304 43 H 7.361136 2.554863 4.506133 5.764143 5.387932 44 H 4.141636 2.329957 6.143301 3.360005 2.075680 45 H 3.546935 3.864390 6.740195 2.712391 2.044618 46 H 4.204487 4.654964 5.513171 2.612697 5.166304 47 H 3.460029 4.389259 6.604950 3.936897 5.954448 48 H 4.608502 3.479799 4.909148 3.345501 5.238864 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.460256 6.420448 0.000000 9 N 9.100128 11.193181 7.608421 0.000000 10 C 1.319962 1.359458 5.745301 9.882247 0.000000 11 C 2.203665 1.320926 5.642439 11.256052 2.087683 12 C 2.436578 3.601543 3.342602 9.944960 3.473450 13 C 3.301555 4.373229 2.956279 9.954587 4.272015 14 C 4.627897 5.866870 2.475064 10.022014 5.723928 15 C 5.746576 6.875889 3.184919 10.362978 6.758129 16 C 4.749423 6.432333 1.302620 8.868759 6.008213 17 C 6.077963 8.071250 2.304984 7.743483 7.396316 18 C 5.269868 7.376510 1.379650 6.845388 6.575716 19 C 8.191134 10.340371 6.482862 1.142774 9.057724 20 C 5.631196 7.859462 2.463458 5.370707 6.859143 21 C 6.531033 8.783772 3.728090 4.814311 7.722026 22 C 7.236258 9.491695 4.872538 3.492311 8.320420 23 C 7.146141 9.358263 5.080391 2.578019 8.132982 24 C 6.330389 8.492768 4.246614 3.493799 7.313169 25 C 5.519899 7.703041 2.866883 4.815986 6.634453 26 C 4.001307 4.279180 4.422008 11.298295 4.596784 27 C 4.346065 4.334055 5.189884 11.476730 4.675580 28 C 5.411029 4.869545 6.540877 12.792647 5.492031 29 C 6.103942 5.332238 7.210139 13.874863 6.171036 30 C 5.864435 5.283779 6.682479 13.736863 6.111271 31 C 4.881461 4.776515 5.351539 12.513648 5.373235 32 H 2.099046 2.151112 6.377135 9.597465 1.080750 33 H 3.231786 2.148223 6.119372 12.194540 3.147339 34 H 3.249771 4.993407 1.934942 8.117597 4.367661 35 H 5.105277 6.104386 3.316465 10.914972 6.141918 36 H 6.950597 8.970968 3.347723 7.701846 8.258408 37 H 6.908049 9.117544 4.068589 5.618435 8.126154 38 H 8.063312 10.303886 5.830140 3.476601 9.118787 39 H 6.579632 8.625707 4.886067 3.479340 7.437219 40 H 5.115728 7.183415 2.521588 5.630355 6.199988 41 H 4.137479 4.407039 4.940674 10.678093 4.478743 42 H 7.041214 6.040938 8.284867 14.878282 6.980778 43 H 6.662596 5.963621 7.440598 14.644840 6.885225 44 H 3.261122 3.971277 4.036649 10.858688 4.124801 45 H 2.517895 4.195110 2.732307 9.096318 3.752599 46 H 5.640952 6.901472 3.005929 9.641512 6.635796 47 H 6.653258 7.873634 3.488770 10.562423 7.728651 48 H 6.076303 6.861091 4.187315 11.320380 6.939508 11 12 13 14 15 11 C 0.000000 12 C 2.523288 0.000000 13 C 3.343167 1.553624 0.000000 14 C 4.760896 2.549620 1.563903 0.000000 15 C 5.837701 3.921501 2.560147 1.535534 0.000000 16 C 5.441776 2.968066 2.521745 1.506453 2.487327 17 C 7.224646 4.779450 4.813202 3.917021 4.681274 18 C 6.664713 4.355814 4.258401 3.669430 4.360107 19 C 10.316642 8.890126 8.891710 8.911143 9.280791 20 C 7.364386 5.317681 5.263229 4.932229 5.496848 21 C 8.347425 6.348256 6.500281 6.140300 6.786728 22 C 9.214799 7.417940 7.561617 7.336644 7.902979 23 C 9.203052 7.602019 7.590326 7.529814 7.945960 24 C 8.320343 6.767535 6.565577 6.588843 6.884820 25 C 7.356673 5.580829 5.316605 5.228915 5.573711 26 C 3.218579 2.512550 1.526222 2.537676 3.003750 27 C 3.602687 3.568549 2.532888 3.627830 3.680210 28 C 4.238196 4.703748 3.806379 4.777476 4.682851 29 C 4.545465 5.064955 4.350717 5.132391 5.125178 30 C 4.241490 4.383533 3.849033 4.427093 4.659863 31 C 3.582630 3.107596 2.563050 3.125132 3.626914 32 H 3.131146 4.459866 5.200189 6.632734 7.612128 33 H 1.080500 2.856274 3.534334 4.814543 5.836770 34 H 4.356201 2.649697 1.924306 2.494013 3.083756 35 H 4.877692 2.751010 2.166393 1.092265 2.154855 36 H 8.150614 5.738455 5.872498 4.953569 5.680466 37 H 8.598351 6.506021 6.794051 6.307599 7.064868 38 H 10.051244 8.275995 8.521361 8.267143 8.882422 39 H 8.561034 7.223346 6.905689 7.063133 7.224141 40 H 6.808382 5.103322 4.605046 4.605128 4.798130 41 H 3.904218 3.808158 2.724672 3.869396 3.830076 42 H 5.369856 6.109706 5.433564 6.183985 6.092833 43 H 4.898899 5.066247 4.698262 5.101852 5.373630 44 H 2.737728 1.090459 2.189989 2.810332 4.228809 45 H 3.310003 1.090359 2.180609 2.759874 4.196822 46 H 6.016561 4.218991 2.780395 2.169003 1.091975 47 H 6.795663 4.716193 3.511188 2.172073 1.092419 48 H 5.800646 4.242910 2.824699 2.173886 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431512 0.000000 18 C 2.226661 1.366012 0.000000 19 C 7.735448 6.613948 5.702618 0.000000 20 C 3.596658 2.537704 1.474768 4.227934 0.000000 21 C 4.718350 3.033365 2.503697 3.719396 1.400209 22 C 5.974062 4.410596 3.775601 2.453384 2.420949 23 C 6.317098 5.203302 4.267381 1.435245 2.792690 24 C 5.537675 4.940537 3.764917 2.454049 2.420911 25 C 4.154745 3.758232 2.487009 3.720413 1.399735 26 C 3.866662 6.244854 5.750735 10.263942 6.752492 27 C 4.882006 7.242911 6.558253 10.507009 7.368976 28 C 6.137426 8.536088 7.912003 11.843741 8.750502 29 C 6.584740 8.991400 8.552921 12.887048 9.542433 30 C 5.873381 8.213748 7.956000 12.698529 9.081518 31 C 4.527320 6.848521 6.598841 11.454419 7.748444 32 H 6.802523 8.012341 7.103374 8.867034 7.177305 33 H 5.699484 7.617269 7.193520 11.224575 8.045407 34 H 2.460755 4.204883 3.184420 7.076305 3.779411 35 H 2.120059 4.266975 4.329061 9.790898 5.699151 36 H 3.489927 1.079740 2.208676 6.611328 2.940124 37 H 4.825328 2.750411 2.729354 4.584375 2.161074 38 H 6.861446 5.075710 4.648973 2.674520 3.403903 39 H 6.178623 5.877605 4.633616 2.675715 3.403924 40 H 3.776103 4.025602 2.686572 4.593903 2.150692 41 H 4.903981 7.146191 6.287633 9.750827 6.911666 42 H 7.649835 10.058940 9.630702 13.906263 10.614427 43 H 6.516698 8.771901 8.654580 13.588818 9.854975 44 H 3.359525 5.103606 4.954484 9.787646 6.060722 45 H 2.576979 3.934427 3.508336 8.028606 4.421605 46 H 2.771836 4.804086 4.203975 8.595875 5.106056 47 H 2.697193 4.496102 4.415834 9.470676 5.612171 48 H 3.440111 5.713893 5.413069 10.254110 6.540490 21 22 23 24 25 21 C 0.000000 22 C 1.385474 0.000000 23 C 2.407692 1.399683 0.000000 24 C 2.788624 2.426183 1.399086 0.000000 25 C 2.413964 2.788878 2.407859 1.386113 0.000000 26 C 8.014576 9.051167 9.002692 7.903253 6.699579 27 C 8.689785 9.592735 9.345398 8.133185 7.056027 28 C 10.072859 10.976262 10.706500 9.474392 8.421517 29 C 10.826977 11.829892 11.687176 10.510986 9.376891 30 C 10.300549 11.403522 11.423318 10.341598 9.118340 31 C 8.943696 10.070710 10.150347 9.119134 7.863650 32 H 7.951562 8.381553 8.087211 7.319381 6.833341 33 H 9.056492 10.011218 10.058686 9.159016 8.112358 34 H 5.103996 5.988897 5.823309 4.707207 3.524276 35 H 6.795517 8.063396 8.386559 7.533371 6.160673 36 H 2.939067 4.259325 5.272719 5.283498 4.283898 37 H 1.084430 2.133178 3.385646 3.872807 3.401612 38 H 2.147057 1.083882 2.157133 3.407819 3.872733 39 H 3.872593 3.407959 2.156577 1.083979 2.147720 40 H 3.395246 3.872387 3.390947 2.142480 1.083524 41 H 8.251340 9.039593 8.660303 7.395009 6.419414 42 H 11.905034 12.896993 12.726420 11.530647 10.418393 43 H 11.026632 12.181698 12.285079 11.250110 9.994321 44 H 7.008220 8.158447 8.469606 7.707610 6.482597 45 H 5.351817 6.437334 6.723224 6.011594 4.836554 46 H 6.462266 7.450380 7.324169 6.167320 4.935911 47 H 6.812474 7.971169 8.119521 7.151999 5.836206 48 H 7.844662 8.947658 8.942077 7.830250 6.547771 26 27 28 29 30 26 C 0.000000 27 C 1.393680 0.000000 28 C 2.405848 1.385383 0.000000 29 C 2.824876 2.428752 1.385026 0.000000 30 C 2.442890 2.786028 2.381062 1.390393 0.000000 31 C 1.394829 2.378989 2.720753 2.393889 1.384241 32 H 5.568320 5.506346 6.290465 7.059020 7.108464 33 H 3.043633 3.529990 3.906768 3.895364 3.449297 34 H 3.196952 3.608666 4.993149 5.876726 5.635192 35 H 2.756857 4.037662 4.995873 5.052727 4.097343 36 H 7.298590 8.318189 9.606211 10.031013 9.208858 37 H 8.317066 9.132619 10.501114 11.140824 10.490208 38 H 10.025751 10.612239 11.996710 12.820111 12.347848 39 H 8.126211 8.171535 9.460077 10.589870 10.562256 40 H 5.887760 6.128897 7.473403 8.478551 8.311571 41 H 2.145784 1.081629 2.146195 3.402921 3.867554 42 H 3.907848 3.404513 2.147307 1.083162 2.162454 43 H 3.409950 3.868943 3.377688 2.162441 1.083413 44 H 2.749574 3.990001 4.925352 4.983727 4.054877 45 H 3.461462 4.471071 5.692112 6.122105 5.429981 46 H 3.331985 3.675884 4.768376 5.475123 5.249021 47 H 4.010592 4.740823 5.664314 5.988846 5.426775 48 H 2.668924 3.202870 3.953609 4.269678 3.877166 31 32 33 34 35 31 C 0.000000 32 H 6.411215 0.000000 33 H 2.987379 4.162017 0.000000 34 H 4.435191 5.002986 4.922704 0.000000 35 H 2.822438 7.124962 4.725336 3.495717 0.000000 36 H 7.846126 8.827232 8.548607 5.245033 5.211969 37 H 9.111503 8.423429 9.240865 5.638554 6.809971 38 H 11.000370 9.138529 10.851536 7.012262 8.931431 39 H 9.416072 7.350564 9.426670 4.988066 8.069850 40 H 7.114601 6.463443 7.525066 2.738216 5.619921 41 H 3.366897 5.164726 4.108507 3.168225 4.520149 42 H 3.386786 7.820331 4.658181 6.929995 6.060000 43 H 2.135443 7.901428 3.970523 6.556823 4.570255 44 H 2.817627 5.160339 2.702617 3.630742 2.565909 45 H 4.112197 4.601116 3.799541 2.536276 3.068053 46 H 4.260107 7.382111 6.172555 2.655382 3.061292 47 H 4.434918 8.581599 6.760024 3.897804 2.513926 48 H 3.079406 7.834233 5.639614 3.749200 2.474010 36 37 38 39 40 36 H 0.000000 37 H 2.328165 0.000000 38 H 4.722951 2.457548 0.000000 39 H 6.295144 4.956733 4.302567 0.000000 40 H 4.751805 4.297734 4.956249 2.472347 0.000000 41 H 8.222118 8.805537 10.081410 7.330490 5.446670 42 H 11.094601 12.223844 13.891767 11.568896 9.500578 43 H 9.717837 11.132452 13.094120 11.523462 9.229751 44 H 5.994924 7.020239 8.960392 8.225145 6.054488 45 H 4.841155 5.466545 7.255360 6.579075 4.534020 46 H 5.814300 6.897709 8.476147 6.391319 4.052847 47 H 5.386955 6.998926 8.902539 7.567277 5.171869 48 H 6.710880 8.124911 9.937485 8.093252 5.707466 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950550 2.519193 0.000000 44 H 4.472954 5.980804 4.534501 0.000000 45 H 4.540955 7.177465 6.085554 1.772356 0.000000 46 H 3.514211 6.434815 6.084168 4.762241 4.408915 47 H 4.908655 6.908019 6.008157 4.910479 4.851074 48 H 3.559828 5.170671 4.576467 4.425495 4.754871 46 47 48 46 H 0.000000 47 H 1.776160 0.000000 48 H 1.774353 1.771373 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321803 0.0730320 0.0655322 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0043245844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.9618661816 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000303 0.000269 -0.000407 Rot= 1.000000 -0.000002 0.000018 0.000010 Ang= 0.00 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1106 585. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3573 3384. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390134 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009521 0.000079652 -0.000008282 2 9 -0.000001968 -0.000002084 -0.000002533 3 9 0.000005756 0.000008159 0.000001679 4 8 -0.000019454 -0.000027734 -0.000017065 5 7 0.000032189 -0.000050211 -0.000050036 6 7 -0.000006452 0.000011089 0.000010884 7 7 0.000001043 0.000005714 0.000005589 8 7 0.000002409 0.000049692 0.000014055 9 7 0.029596773 -0.017262755 0.026617029 10 6 0.000000134 0.000002707 0.000002045 11 6 -0.000010277 0.000018041 0.000020463 12 6 -0.000008416 0.000030379 0.000006315 13 6 0.000004523 0.000036434 0.000021634 14 6 0.000012110 0.000065047 0.000014518 15 6 0.000010176 0.000011683 -0.000008030 16 6 -0.000054239 -0.000130549 -0.000056942 17 6 0.000015391 -0.000013885 -0.000004825 18 6 -0.000023334 -0.000002356 0.000003952 19 6 -0.029021147 0.016917005 -0.026101409 20 6 0.000061509 -0.000029112 0.000059503 21 6 -0.000063066 0.000037144 -0.000135113 22 6 0.000383009 -0.000117210 -0.000168608 23 6 -0.000667823 0.000383436 -0.000605713 24 6 -0.000076639 0.000015631 0.000427289 25 6 -0.000117897 0.000084415 -0.000036488 26 6 -0.000007007 -0.000032546 -0.000009896 27 6 -0.000006127 -0.000006646 -0.000005213 28 6 -0.000003287 0.000000290 0.000000665 29 6 -0.000001160 -0.000001620 -0.000001199 30 6 0.000008754 0.000017913 0.000007680 31 6 -0.000007388 -0.000011208 -0.000003787 32 1 0.000002761 -0.000003697 -0.000002212 33 1 0.000006060 -0.000009950 -0.000008663 34 1 0.000004928 0.000014379 0.000021694 35 1 -0.000011943 -0.000011380 0.000011527 36 1 0.000000631 -0.000021584 -0.000009047 37 1 -0.000019659 0.000003733 -0.000013371 38 1 0.000000822 -0.000000846 0.000012662 39 1 -0.000005517 -0.000042610 -0.000008632 40 1 -0.000029706 -0.000024802 -0.000016647 41 1 0.000003993 0.000008813 0.000003995 42 1 0.000002324 0.000006443 0.000002510 43 1 -0.000002875 -0.000002940 -0.000000934 44 1 -0.000003921 -0.000001307 0.000010992 45 1 0.000005036 -0.000003810 -0.000000306 46 1 -0.000000482 0.000001283 -0.000000788 47 1 -0.000001493 0.000001904 0.000001156 48 1 0.000001430 -0.000000144 -0.000002098 ------------------------------------------------------------------- Cartesian Forces: Max 0.029596773 RMS 0.005064572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043387063 RMS 0.002691511 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312199 RMS(Int)= 0.00000006 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 3.27643 -0.00002 0.00000 -0.00002 -0.00002 3.27641 R2 3.24695 0.00004 0.00000 0.00004 0.00004 3.24699 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65278 0.00000 0.00000 0.00000 0.00000 2.65278 R6 1.84014 0.00001 0.00000 0.00001 0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46159 0.00002 0.00000 0.00002 0.00002 2.46161 R14 2.60716 0.00001 0.00000 0.00001 0.00001 2.60718 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95535 -0.00001 0.00000 -0.00001 -0.00001 2.95534 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90174 0.00000 0.00000 0.00000 0.00000 2.90174 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58139 0.00000 0.00000 0.00000 0.00000 2.58138 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78691 0.00006 0.00000 0.00007 0.00007 2.78698 R32 2.71222 0.00085 0.00000 0.00098 0.00098 2.71320 R33 2.64601 -0.00012 0.00000 -0.00013 -0.00013 2.64588 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61817 0.00015 0.00000 0.00017 0.00017 2.61834 R36 2.04927 0.00001 0.00000 0.00002 0.00002 2.04929 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04826 R39 2.64389 -0.00030 0.00000 -0.00035 -0.00035 2.64354 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04756 0.00001 0.00000 0.00001 0.00001 2.04757 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56306 -0.00001 0.00000 -0.00001 -0.00001 1.56305 A2 1.86169 -0.00001 0.00000 -0.00001 -0.00001 1.86169 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11153 0.00000 0.00000 0.00000 0.00000 2.11153 A5 2.25681 0.00000 0.00000 0.00000 0.00000 2.25681 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95817 0.00002 0.00000 0.00003 0.00003 1.95819 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90175 0.00000 0.00000 0.00000 0.00000 1.90175 A17 1.85926 0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.93066 0.00000 0.00000 0.00000 0.00000 1.93066 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89755 0.00000 0.00000 0.00000 0.00000 1.89755 A21 1.91419 0.00000 0.00000 0.00000 0.00000 1.91419 A22 1.92953 -0.00001 0.00000 -0.00001 -0.00001 1.92953 A23 1.86910 0.00000 0.00000 0.00000 0.00000 1.86910 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90818 -0.00001 0.00000 -0.00001 -0.00001 1.90817 A26 1.92699 0.00001 0.00000 0.00001 0.00001 1.92700 A27 1.94390 0.00000 0.00000 0.00000 0.00000 1.94391 A28 1.92720 -0.00002 0.00000 -0.00002 -0.00002 1.92718 A29 1.88456 0.00000 0.00000 0.00000 0.00000 1.88456 A30 1.91462 0.00001 0.00000 0.00002 0.00002 1.91464 A31 1.90254 0.00000 0.00000 0.00000 0.00000 1.90253 A32 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A33 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A34 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89896 0.00000 0.00000 0.00000 0.00000 1.89896 A37 1.89630 0.00000 0.00000 0.00000 0.00000 1.89630 A38 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14494 0.00001 0.00000 0.00002 0.00002 2.14496 A41 2.15351 -0.00001 0.00000 -0.00001 -0.00001 2.15350 A42 1.92614 0.00002 0.00000 0.00002 0.00002 1.92616 A43 2.10972 0.00000 0.00000 0.00000 0.00000 2.10971 A44 2.24712 -0.00001 0.00000 -0.00001 -0.00001 2.24711 A45 1.99271 -0.00003 0.00000 -0.00003 -0.00003 1.99268 A46 2.08184 0.00001 0.00000 0.00001 0.00001 2.08185 A47 2.20859 0.00002 0.00000 0.00002 0.00002 2.20861 A48 2.11351 0.00004 0.00000 0.00005 0.00005 2.11356 A49 2.09069 0.00004 0.00000 0.00005 0.00005 2.09074 A50 2.07898 -0.00009 0.00000 -0.00010 -0.00010 2.07888 A51 2.10662 -0.00001 0.00000 -0.00002 -0.00002 2.10660 A52 2.10020 -0.00001 0.00000 -0.00002 -0.00002 2.10018 A53 2.07623 0.00003 0.00000 0.00003 0.00003 2.07626 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09524 -0.00005 0.00000 -0.00005 -0.00005 2.09519 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09352 0.00003 0.00000 0.00003 0.00003 2.09355 A59 2.09780 -0.00007 0.00000 -0.00008 -0.00008 2.09772 A60 2.08837 0.00009 0.00000 0.00011 0.00011 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0.00000 -0.00002 -0.00002 -0.02181 D106 3.10962 -0.00002 0.00000 -0.00003 -0.00003 3.10960 D107 -3.13331 0.00000 0.00000 0.00000 0.00000 -3.13331 D108 -0.00189 -0.00001 0.00000 -0.00001 -0.00001 -0.00190 D109 3.13997 -0.00001 0.00000 -0.00002 -0.00002 3.13996 D110 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 D111 0.00371 0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13626 0.00001 0.00000 0.00001 0.00001 -3.13625 D113 -3.14098 0.00001 0.00000 0.00001 0.00001 -3.14097 D114 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D117 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D118 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D119 -3.14049 0.00001 0.00000 0.00001 0.00001 -3.14048 D120 0.00013 0.00001 0.00000 0.00001 0.00001 0.00013 D121 3.13251 0.00000 0.00000 0.00000 0.00000 3.13250 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D123 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D124 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 Item Value Threshold Converged? Maximum Force 0.043387 0.000002 NO RMS Force 0.002692 0.000001 NO Maximum Displacement 0.033039 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.106581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994948 7.920945 6.672519 2 9 0 -2.009202 10.817957 2.839953 3 9 0 2.397082 9.467170 -0.011855 4 8 0 1.072755 8.393434 4.462991 5 7 0 1.123453 11.163825 5.086805 6 7 0 2.151278 10.897223 5.924084 7 7 0 2.718219 12.532004 4.467811 8 7 0 -0.510364 7.362784 6.486966 9 7 0 3.794917 4.286672 11.991314 10 6 0 3.078617 11.742352 5.514084 11 6 0 1.482069 12.133489 4.227047 12 6 0 -0.101784 10.396052 5.143405 13 6 0 -0.064540 9.169804 4.190161 14 6 0 -1.365315 8.320637 4.370952 15 6 0 -1.375257 7.105248 3.432553 16 6 0 -1.498348 7.860548 5.799244 17 6 0 -2.211251 7.230624 8.036924 18 6 0 -0.891271 7.008096 7.764683 19 6 0 2.997593 4.752047 11.273814 20 6 0 0.109707 6.432514 8.682178 21 6 0 -0.118244 6.383811 10.062778 22 6 0 0.822679 5.830204 10.915992 23 6 0 2.017650 5.322829 10.393285 24 6 0 2.261452 5.374744 9.016771 25 6 0 1.310801 5.926344 8.172052 26 6 0 0.058557 9.654432 2.748169 27 6 0 1.180846 9.325574 1.990102 28 6 0 1.302561 9.799554 0.694025 29 6 0 0.341491 10.602230 0.102122 30 6 0 -0.783777 10.936742 0.847150 31 6 0 -0.903779 10.461758 2.141799 32 1 0 4.047256 11.795476 5.990462 33 1 0 0.819862 12.513419 3.462445 34 1 0 0.912896 7.954535 5.317409 35 1 0 -2.219942 8.958800 4.135576 36 1 0 -2.760760 7.013964 8.940767 37 1 0 -1.029484 6.795744 10.482252 38 1 0 0.640402 5.797581 11.983947 39 1 0 3.188875 4.983107 8.614856 40 1 0 1.494099 5.963015 7.104769 41 1 0 1.954653 8.704640 2.420900 42 1 0 0.471549 10.955449 -0.913536 43 1 0 -1.567484 11.561661 0.435977 44 1 0 -0.940345 11.048299 4.897459 45 1 0 -0.210238 10.060578 6.175190 46 1 0 -0.495086 6.484431 3.612259 47 1 0 -2.271109 6.503038 3.600393 48 1 0 -1.368153 7.427622 2.388955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904379 0.000000 3 F 8.726148 5.419666 0.000000 4 O 4.653113 4.243939 4.788632 0.000000 5 N 5.476493 3.870594 5.522419 2.840208 0.000000 6 N 5.991830 5.179551 6.110716 3.093052 1.352234 7 N 7.665695 5.285488 5.437255 4.453688 2.190513 8 N 2.553259 5.242657 7.424039 2.768570 4.367805 9 N 9.359476 12.652783 13.147911 8.997295 10.104662 10 C 7.268653 5.821631 6.014727 4.042714 2.083249 11 C 6.615855 3.980405 5.090658 3.769777 1.344633 12 C 4.103015 3.020288 5.803780 2.419294 1.447026 13 C 4.038444 2.884646 4.879032 1.403790 2.488256 14 C 2.848275 2.999193 5.888902 2.440892 3.845794 15 C 3.712969 3.812778 5.627892 2.951946 5.045012 16 C 1.733802 4.214812 7.178055 2.946202 4.277037 17 C 1.718234 6.318093 9.540531 4.990974 5.940835 18 C 2.539995 6.325961 8.794024 4.083838 5.338560 19 C 8.192947 11.532272 12.245788 7.959398 9.105074 20 C 3.986608 7.606148 9.488279 4.751233 6.028241 21 C 4.704473 8.683696 10.831999 6.067510 7.010753 22 C 6.078860 9.905536 11.624290 6.947943 7.906795 23 C 6.761690 10.171766 11.206538 6.744616 7.942012 24 C 6.293521 9.274705 9.913750 5.591280 7.088945 25 C 4.976597 7.961256 8.982972 4.460980 6.081534 26 C 5.265870 2.374415 3.622361 2.357822 2.980183 27 C 6.429250 3.622963 2.346724 2.644948 3.601671 28 C 7.598693 4.075528 1.344144 4.029279 4.603241 29 C 7.841634 3.614970 2.350917 4.942742 5.076802 30 C 6.922371 2.342443 3.607687 4.794729 4.654436 31 C 5.599655 1.355085 4.064864 3.684098 3.643574 32 H 8.066587 6.896517 6.646194 4.770190 3.124773 33 H 6.778508 3.356441 4.882419 4.247273 2.133570 34 H 4.136265 4.782848 5.735149 0.973765 3.224447 35 H 2.848482 2.275856 6.227082 3.356887 4.116463 36 H 2.454060 7.228772 10.619369 6.053863 6.867422 37 H 4.432064 8.691535 11.357999 6.572939 7.268157 38 H 6.777590 10.762770 12.666929 7.968072 8.752170 39 H 7.116406 9.716738 9.754686 5.774624 7.410424 40 H 4.916490 7.350662 7.983784 3.614341 5.590883 41 H 6.571833 4.511525 2.587565 2.246048 3.720959 42 H 8.875418 4.501301 2.595319 5.986018 6.039247 43 H 7.361176 2.554860 4.506133 5.764145 5.387915 44 H 4.141566 2.329988 6.143270 3.360006 2.075683 45 H 3.546826 3.864415 6.740162 2.712391 2.044619 46 H 4.204530 4.654939 5.513218 2.612692 5.166303 47 H 3.460110 4.389237 6.605030 3.936890 5.954445 48 H 4.608551 3.479758 4.909240 3.345511 5.238865 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.460206 6.420403 0.000000 9 N 9.122073 11.213736 7.635166 0.000000 10 C 1.319963 1.359457 5.745250 9.902261 0.000000 11 C 2.203663 1.320927 5.642398 11.278549 2.087683 12 C 2.436580 3.601547 3.342575 9.970088 3.473453 13 C 3.301563 4.373240 2.956246 9.979899 4.272027 14 C 4.627898 5.866877 2.475064 10.048423 5.723933 15 C 5.746586 6.875899 3.184934 10.388814 6.758143 16 C 4.749394 6.432313 1.302630 8.895672 6.008188 17 C 6.077804 8.071114 2.304963 7.770335 7.396156 18 C 5.269745 7.376405 1.379658 6.872475 6.575590 19 C 8.191401 10.340574 6.483488 1.169233 9.057893 20 C 5.631050 7.859326 2.463503 5.397758 6.858982 21 C 6.530728 8.783477 3.728080 4.840462 7.721691 22 C 7.235952 9.491377 4.872584 3.517529 8.320058 23 C 7.146012 9.358112 5.080512 2.604994 8.132807 24 C 6.330453 8.492824 4.246785 3.518995 7.313208 25 C 5.519910 7.703050 2.866970 4.842119 6.634449 26 C 4.001306 4.279181 4.421982 11.322940 4.596787 27 C 4.346037 4.334022 5.189848 11.499920 4.675553 28 C 5.410981 4.869479 6.540849 12.815321 5.491976 29 C 6.103900 5.332176 7.210125 13.898392 6.170986 30 C 5.864416 5.283751 6.682474 13.761550 6.111249 31 C 4.881464 4.776518 5.351532 12.538835 5.373240 32 H 2.099047 2.151112 6.377082 9.615406 1.080750 33 H 3.231784 2.148223 6.119336 12.217689 3.147339 34 H 3.249779 4.993419 1.934864 8.142498 4.367676 35 H 5.105273 6.104393 3.316468 10.941660 6.141920 36 H 6.950410 8.970804 3.347701 7.727928 8.258217 37 H 6.907696 9.117207 4.068578 5.643364 8.125769 38 H 8.062942 10.303499 5.830174 3.497695 9.118352 39 H 6.579790 8.625854 4.886220 3.500397 7.437361 40 H 5.115888 7.183567 2.521686 5.655282 6.200138 41 H 4.137437 4.406993 4.940625 10.700367 4.478703 42 H 7.041160 6.040857 8.284855 14.901427 6.980711 43 H 6.662582 5.963598 7.440601 14.669923 6.885207 44 H 3.261122 3.971281 4.036637 10.884167 4.124802 45 H 2.517893 4.195111 2.732284 9.121763 3.752598 46 H 5.640967 6.901481 3.005940 9.666583 6.635814 47 H 6.653264 7.873643 3.488796 10.588509 7.728661 48 H 6.076320 6.861107 4.187326 11.345843 6.939531 11 12 13 14 15 11 C 0.000000 12 C 2.523290 0.000000 13 C 3.343171 1.553623 0.000000 14 C 4.760897 2.549616 1.563900 0.000000 15 C 5.837700 3.921497 2.560144 1.535533 0.000000 16 C 5.441756 2.968045 2.521726 1.506452 2.487339 17 C 7.224532 4.779355 4.813146 3.917026 4.681329 18 C 6.664628 4.355758 4.258365 3.669455 4.360164 19 C 10.316949 8.890604 8.892209 8.911751 9.281419 20 C 7.364285 5.317638 5.263206 4.932279 5.496931 21 C 8.347189 6.348116 6.500175 6.140307 6.786784 22 C 9.214564 7.417840 7.561540 7.336698 7.903070 23 C 9.202959 7.602028 7.590355 7.529928 7.946108 24 C 8.320429 6.767672 6.565736 6.589034 6.885041 25 C 7.356701 5.580895 5.316677 5.229016 5.573829 26 C 3.218569 2.512542 1.526223 2.537685 3.003755 27 C 3.602644 3.568527 2.532886 3.627847 3.680242 28 C 4.238126 4.703720 3.806379 4.777504 4.682898 29 C 4.545401 5.064932 4.350720 5.132422 5.125220 30 C 4.241458 4.383523 3.849038 4.427117 4.659883 31 C 3.582627 3.107597 2.563056 3.125145 3.626913 32 H 3.131146 4.459869 5.200203 6.632740 7.612147 33 H 1.080500 2.856275 3.534332 4.814541 5.836760 34 H 4.356204 2.649690 1.924305 2.494004 3.083766 35 H 4.877695 2.751001 2.166393 1.092264 2.154852 36 H 8.150478 5.738347 5.872436 4.953572 5.680526 37 H 8.598082 6.505853 6.793944 6.307620 7.064956 38 H 10.050953 8.275856 8.521264 8.267189 8.882523 39 H 8.561193 7.223530 6.905872 7.063319 7.224337 40 H 6.808537 5.103489 4.605191 4.605256 4.798236 41 H 3.904165 3.808128 2.724666 3.869411 3.830117 42 H 5.369779 6.109679 5.433566 6.184021 6.092884 43 H 4.898874 5.066242 4.698268 5.101875 5.373643 44 H 2.737732 1.090459 2.189989 2.810329 4.228800 45 H 3.310004 1.090360 2.180607 2.759868 4.196821 46 H 6.016557 4.218990 2.780390 2.169001 1.091975 47 H 6.795662 4.716187 3.511184 2.172071 1.092419 48 H 5.800649 4.242907 2.824702 2.173889 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431512 0.000000 18 C 2.226695 1.366009 0.000000 19 C 7.736097 6.614595 5.703247 0.000000 20 C 3.596726 2.537751 1.474805 4.228526 0.000000 21 C 4.718386 3.033456 2.503706 3.719907 1.400139 22 C 5.974159 4.410776 3.775686 2.453714 2.420957 23 C 6.317237 5.203434 4.267493 1.435761 2.792765 24 C 5.537852 4.940594 3.765000 2.454363 2.420916 25 C 4.154839 3.758226 2.487018 3.720909 1.399666 26 C 3.866656 6.244822 5.750711 10.264401 6.752469 27 C 4.882002 7.242872 6.558213 10.507380 7.368923 28 C 6.137434 8.536068 7.911975 11.844087 8.750454 29 C 6.584756 8.991401 8.552914 12.887444 9.542411 30 C 5.873398 8.213759 7.956009 12.698997 9.081523 31 C 4.527329 6.848519 6.598846 11.454921 7.748453 32 H 6.802495 8.012165 7.103232 8.867101 7.177115 33 H 5.699468 7.617180 7.193456 11.224923 8.045331 34 H 2.460710 4.204771 3.184323 7.076768 3.779329 35 H 2.120057 4.266988 4.329091 9.791521 5.699209 36 H 3.489923 1.079738 2.208665 6.611960 2.940160 37 H 4.825371 2.750513 2.729354 4.584825 2.161008 38 H 6.861534 5.075877 4.649038 2.674656 3.403888 39 H 6.178787 5.877644 4.633677 2.675824 3.403907 40 H 3.776211 4.025589 2.686572 4.594331 2.150626 41 H 4.903969 7.146133 6.287572 9.751144 6.911584 42 H 7.649857 10.058950 9.630699 13.906639 10.614406 43 H 6.516720 8.771928 8.654603 13.589315 9.854997 44 H 3.359514 5.103536 4.954455 9.788159 6.060708 45 H 2.576954 3.934304 3.508268 8.029113 4.421562 46 H 2.771847 4.804132 4.204024 8.596475 5.106129 47 H 2.697210 4.496196 4.415921 9.471356 5.612291 48 H 3.440122 5.713946 5.413120 10.254714 6.540563 21 22 23 24 25 21 C 0.000000 22 C 1.385565 0.000000 23 C 2.407688 1.399503 0.000000 24 C 2.788423 2.425810 1.398902 0.000000 25 C 2.413771 2.788676 2.407850 1.386200 0.000000 26 C 8.014470 9.051074 9.002702 7.903407 6.699647 27 C 8.689632 9.592571 9.345358 8.133317 7.056073 28 C 10.072712 10.976094 10.706450 9.474520 8.421563 29 C 10.826868 11.829774 11.687157 10.511129 9.376953 30 C 10.300481 11.403465 11.423341 10.341758 9.118418 31 C 8.943636 10.070671 10.150388 9.119301 7.863733 32 H 7.951180 8.381122 8.086984 7.319388 6.833317 33 H 9.056299 10.011031 10.058620 9.159116 8.112397 34 H 5.103817 5.988744 5.823305 4.707356 3.524326 35 H 6.795544 8.063479 8.386680 7.533553 6.160769 36 H 2.939199 4.259559 5.272851 5.283506 4.283860 37 H 1.084438 2.133285 3.385620 3.872614 3.401443 38 H 2.147115 1.083890 2.156944 3.407452 3.872539 39 H 3.872400 3.407592 2.156383 1.083987 2.147774 40 H 3.395076 3.872192 3.390912 2.142580 1.083530 41 H 8.251149 9.039378 8.660228 7.395124 6.419442 42 H 11.904923 12.896867 12.726392 11.530786 10.418453 43 H 11.026592 12.181675 12.285122 11.250277 9.994408 44 H 7.008125 8.158401 8.469643 7.707754 6.482673 45 H 5.351675 6.437250 6.723250 6.011729 4.836622 46 H 6.462300 7.450438 7.324307 6.167548 4.936031 47 H 6.812596 7.971338 8.119713 7.152225 5.836329 48 H 7.844703 8.947729 8.942210 7.830471 6.547888 26 27 28 29 30 26 C 0.000000 27 C 1.393680 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824878 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381061 1.390393 0.000000 31 C 1.394830 2.378989 2.720754 2.393890 1.384242 32 H 5.568326 5.506324 6.290413 7.058972 7.108444 33 H 3.043614 3.529937 3.906688 3.895285 3.449252 34 H 3.196958 3.608673 4.993157 5.876735 5.635200 35 H 2.756876 4.037690 4.995916 5.052777 4.097386 36 H 7.298554 8.318146 9.606188 10.031015 9.208870 37 H 8.316968 9.132481 10.500985 11.140736 10.490158 38 H 10.025639 10.612058 11.996524 12.819975 12.347774 39 H 8.126388 8.171694 9.460228 10.590032 10.562433 40 H 5.887894 6.129009 7.473510 8.478672 8.311707 41 H 2.145783 1.081629 2.146196 3.402920 3.867553 42 H 3.907850 3.404513 2.147307 1.083162 2.162455 43 H 3.409951 3.868942 3.377687 2.162441 1.083413 44 H 2.749567 3.989982 4.925328 4.983707 4.054869 45 H 3.461456 4.471052 5.692088 6.122086 5.429974 46 H 3.331978 3.675899 4.768403 5.475143 5.249024 47 H 4.010601 4.740859 5.664373 5.988903 5.426807 48 H 2.668936 3.202921 3.953677 4.269733 3.877187 31 32 33 34 35 31 C 0.000000 32 H 6.411222 0.000000 33 H 2.987367 4.162017 0.000000 34 H 4.435198 5.003004 4.922700 0.000000 35 H 2.822466 7.124964 4.725340 3.495705 0.000000 36 H 7.846122 8.827018 8.548502 5.244916 5.211980 37 H 9.111455 8.422991 9.240648 5.638371 6.810014 38 H 11.000315 9.138012 10.851300 7.012092 8.931506 39 H 9.416258 7.350689 9.426833 4.988248 8.070030 40 H 7.114743 6.463581 7.525218 2.738357 5.620047 41 H 3.366897 5.164691 4.108450 3.168230 4.520172 42 H 3.386788 7.820264 4.658090 6.930004 6.060055 43 H 2.135444 7.901411 3.970488 6.556831 4.570298 44 H 2.817629 5.160339 2.702624 3.630736 2.565900 45 H 4.112200 4.601115 3.799542 2.536265 3.068037 46 H 4.260096 7.382135 6.172539 2.655401 3.061289 47 H 4.434924 8.581613 6.760017 3.897804 2.513923 48 H 3.079400 7.834261 5.639603 3.749221 2.474012 36 37 38 39 40 36 H 0.000000 37 H 2.328328 0.000000 38 H 4.723181 2.457628 0.000000 39 H 6.295138 4.956548 4.302192 0.000000 40 H 4.751759 4.297592 4.956062 2.472418 0.000000 41 H 8.222055 8.805359 10.081177 7.330636 5.446765 42 H 11.094612 12.223757 13.891623 11.569053 9.500695 43 H 9.717866 11.132432 13.094083 11.523645 9.229892 44 H 5.994840 7.020119 8.960308 8.225330 6.054655 45 H 4.841016 5.466360 7.255233 6.579260 4.534193 46 H 5.814352 6.897775 8.476217 6.391519 4.052944 47 H 5.387059 6.999093 8.902728 7.567461 5.171950 48 H 6.710939 8.124987 9.937565 8.093454 5.707579 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950549 2.519193 0.000000 44 H 4.472929 5.980781 4.534498 0.000000 45 H 4.540927 7.177441 6.085551 1.772355 0.000000 46 H 3.514240 6.434843 6.084166 4.762236 4.408921 47 H 4.908699 6.908089 6.008185 4.910470 4.851069 48 H 3.559892 5.170736 4.576476 4.425485 4.754871 46 47 48 46 H 0.000000 47 H 1.776161 0.000000 48 H 1.774353 1.771374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320337 0.0729808 0.0654813 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.1287559342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.0863075124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000680 -0.000231 0.000347 Rot= 1.000000 0.000000 -0.000014 -0.000019 Ang= 0.00 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 5.77D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2262 854. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 3655 3654. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438103 A.U. after 11 cycles NFock= 11 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 0.000018303 0.000053867 0.000037058 2 9 -0.000002400 -0.000003404 -0.000000253 3 9 0.000002500 0.000008496 0.000003859 4 8 -0.000023583 -0.000034112 -0.000006596 5 7 0.000029594 -0.000051791 -0.000048940 6 7 -0.000005413 0.000009441 0.000012428 7 7 -0.000002322 0.000003897 0.000005269 8 7 0.000015124 0.000033358 0.000015574 9 7 -0.015234726 0.008886383 -0.013706177 10 6 -0.000000029 0.000001809 0.000002958 11 6 -0.000008952 0.000021014 0.000018048 12 6 -0.000005450 0.000032720 0.000006114 13 6 0.000008929 0.000042622 0.000019360 14 6 0.000011229 0.000068773 0.000010621 15 6 0.000008995 0.000005775 -0.000004950 16 6 -0.000016787 -0.000141634 -0.000043492 17 6 -0.000013244 -0.000002609 -0.000000028 18 6 0.000014335 -0.000001122 -0.000009035 19 6 0.014935823 -0.008721604 0.013435283 20 6 -0.000035367 0.000017735 -0.000022335 21 6 0.000025859 -0.000032000 0.000068470 22 6 -0.000168058 0.000113886 0.000092520 23 6 0.000339035 -0.000206403 0.000309151 24 6 0.000058427 0.000030179 -0.000216544 25 6 0.000077427 -0.000011582 0.000020533 26 6 -0.000009609 -0.000033680 -0.000012338 27 6 -0.000004933 -0.000006893 -0.000003721 28 6 0.000000232 -0.000000318 -0.000000730 29 6 -0.000002308 -0.000001312 -0.000000557 30 6 0.000009520 0.000017301 0.000007356 31 6 -0.000007068 -0.000010953 -0.000004282 32 1 0.000002529 -0.000003719 -0.000002140 33 1 0.000006196 -0.000009603 -0.000008540 34 1 0.000014426 0.000022040 0.000007589 35 1 -0.000012386 -0.000011263 0.000012488 36 1 -0.000005202 -0.000019977 -0.000005232 37 1 0.000005715 -0.000010912 0.000004656 38 1 0.000001714 0.000001413 -0.000007137 39 1 -0.000023793 -0.000034725 -0.000004261 40 1 -0.000008987 -0.000034679 0.000001215 41 1 0.000004409 0.000008635 0.000003077 42 1 0.000002220 0.000006311 0.000002673 43 1 -0.000002790 -0.000002929 -0.000000773 44 1 -0.000003916 -0.000001453 0.000010691 45 1 0.000005901 -0.000001424 0.000000879 46 1 -0.000000721 0.000001520 -0.000001160 47 1 -0.000001331 0.000001217 -0.000000113 48 1 0.000000929 0.000001707 0.000001466 ------------------------------------------------------------------- Cartesian Forces: Max 0.015234726 RMS 0.002607413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022336561 RMS 0.001385682 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312546 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00001 0.00000 0.00002 0.00002 3.27643 R2 3.24699 -0.00002 0.00000 -0.00004 -0.00004 3.24695 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65278 0.00000 0.00000 0.00000 0.00000 2.65278 R6 1.84015 -0.00001 0.00000 -0.00001 -0.00001 1.84014 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46161 -0.00001 0.00000 -0.00002 -0.00002 2.46160 R14 2.60718 -0.00001 0.00000 -0.00002 -0.00002 2.60716 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93593 R19 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95534 0.00000 0.00000 0.00001 0.00001 2.95535 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90174 0.00000 0.00000 0.00000 0.00000 2.90173 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58138 0.00000 0.00000 0.00000 0.00000 2.58139 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78698 -0.00003 0.00000 -0.00007 -0.00007 2.78691 R32 2.71320 -0.00044 0.00000 -0.00097 -0.00097 2.71222 R33 2.64588 0.00006 0.00000 0.00013 0.00013 2.64601 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61834 -0.00008 0.00000 -0.00017 -0.00017 2.61817 R36 2.04929 -0.00001 0.00000 -0.00001 -0.00001 2.04928 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04826 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64354 0.00016 0.00000 0.00035 0.00035 2.64389 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04757 0.00000 0.00000 -0.00001 -0.00001 2.04756 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56305 0.00000 0.00000 0.00001 0.00001 1.56306 A2 1.86169 0.00001 0.00000 0.00001 0.00001 1.86170 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11153 0.00000 0.00000 0.00000 0.00000 2.11153 A5 2.25681 0.00000 0.00000 0.00000 0.00000 2.25682 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95819 -0.00001 0.00000 -0.00003 -0.00003 1.95816 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90175 0.00000 0.00000 0.00001 0.00001 1.90175 A17 1.85926 0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.93066 0.00000 0.00000 0.00000 0.00000 1.93066 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89755 0.00000 0.00000 0.00000 0.00000 1.89754 A21 1.91419 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92953 0.00000 0.00000 0.00001 0.00001 1.92953 A23 1.86910 0.00000 0.00000 0.00000 0.00000 1.86909 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90817 0.00000 0.00000 -0.00001 -0.00001 1.90816 A26 1.92700 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94391 0.00000 0.00000 0.00000 0.00000 1.94390 A28 1.92718 0.00000 0.00000 0.00001 0.00001 1.92719 A29 1.88456 0.00000 0.00000 -0.00001 -0.00001 1.88455 A30 1.91464 0.00000 0.00000 0.00000 0.00000 1.91464 A31 1.90253 0.00000 0.00000 0.00001 0.00001 1.90254 A32 1.88984 0.00000 0.00000 -0.00001 -0.00001 1.88983 A33 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A34 1.92596 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89896 0.00000 0.00000 0.00000 0.00000 1.89896 A37 1.89630 0.00000 0.00000 0.00000 0.00000 1.89630 A38 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 -0.00001 0.00000 -0.00002 -0.00002 2.14494 A41 2.15350 0.00001 0.00000 0.00001 0.00001 2.15351 A42 1.92616 -0.00001 0.00000 -0.00002 -0.00002 1.92614 A43 2.10971 0.00001 0.00000 0.00001 0.00001 2.10973 A44 2.24711 0.00000 0.00000 0.00001 0.00001 2.24712 A45 1.99268 0.00002 0.00000 0.00004 0.00004 1.99271 A46 2.08185 -0.00001 0.00000 -0.00002 -0.00002 2.08183 A47 2.20861 -0.00001 0.00000 -0.00002 -0.00002 2.20859 A48 2.11356 -0.00002 0.00000 -0.00005 -0.00005 2.11351 A49 2.09074 -0.00003 0.00000 -0.00006 -0.00006 2.09068 A50 2.07888 0.00005 0.00000 0.00011 0.00011 2.07899 A51 2.10660 0.00001 0.00000 0.00001 0.00001 2.10661 A52 2.10018 0.00001 0.00000 0.00001 0.00001 2.10020 A53 2.07626 -0.00001 0.00000 -0.00003 -0.00003 2.07623 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09519 0.00002 0.00000 0.00006 0.00006 2.09524 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09355 -0.00002 0.00000 -0.00004 -0.00004 2.09352 A59 2.09772 0.00004 0.00000 0.00009 0.00009 2.09780 A60 2.08848 -0.00005 0.00000 -0.00011 -0.00011 2.08837 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09973 A63 2.10634 0.00001 0.00000 0.00001 0.00001 2.10635 A64 2.08510 0.00001 0.00000 0.00001 0.00001 2.08511 A65 2.09173 -0.00001 0.00000 -0.00002 -0.00002 2.09171 A66 2.09895 0.00000 0.00000 0.00000 0.00000 2.09895 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14104 -0.00001 0.00000 -0.00002 -0.00002 3.14102 A85 3.14239 0.00000 0.00000 0.00001 0.00001 3.14240 D1 0.00059 -0.00001 0.00000 -0.00001 -0.00001 0.00058 D2 3.12501 0.00004 0.00000 0.00009 0.00009 3.12510 D3 0.00772 0.00000 0.00000 0.00001 0.00001 0.00773 D4 -3.11398 0.00001 0.00000 0.00002 0.00002 -3.11396 D5 1.25155 -0.00001 0.00000 -0.00003 -0.00003 1.25152 D6 -0.86269 -0.00002 0.00000 -0.00004 -0.00004 -0.86273 D7 -2.96279 -0.00002 0.00000 -0.00004 -0.00004 -2.96283 D8 0.00563 0.00000 0.00000 0.00000 0.00000 0.00563 D9 3.08447 0.00001 0.00000 0.00003 0.00003 3.08450 D10 -0.00686 0.00000 0.00000 0.00000 0.00000 -0.00685 D11 -3.14126 0.00000 0.00000 -0.00001 -0.00001 -3.14126 D12 -3.07891 -0.00001 0.00000 -0.00003 -0.00003 -3.07894 D13 0.06988 -0.00002 0.00000 -0.00004 -0.00004 0.06984 D14 -1.58753 -0.00001 0.00000 -0.00003 -0.00003 -1.58756 D15 2.55401 -0.00001 0.00000 -0.00003 -0.00003 2.55398 D16 0.50975 -0.00001 0.00000 -0.00003 -0.00003 0.50972 D17 1.47763 0.00000 0.00000 0.00001 0.00001 1.47764 D18 -0.66401 0.00000 0.00000 0.00001 0.00001 -0.66401 D19 -2.70827 0.00001 0.00000 0.00001 0.00001 -2.70826 D20 -0.00280 0.00000 0.00000 0.00000 0.00000 -0.00279 D21 3.13182 0.00000 0.00000 0.00001 0.00001 3.13183 D22 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D23 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D24 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D25 3.13879 0.00000 0.00000 0.00001 0.00001 3.13880 D26 -0.00875 0.00000 0.00000 0.00001 0.00001 -0.00874 D27 -3.13307 -0.00004 0.00000 -0.00009 -0.00009 -3.13317 D28 0.01510 0.00000 0.00000 0.00000 0.00000 0.01510 D29 -3.13666 0.00001 0.00000 0.00002 0.00002 -3.13664 D30 0.94554 0.00000 0.00000 -0.00001 -0.00001 0.94554 D31 3.06836 0.00000 0.00000 0.00001 0.00001 3.06837 D32 -1.09896 0.00000 0.00000 0.00000 0.00000 -1.09896 D33 3.07069 0.00000 0.00000 0.00000 0.00000 3.07069 D34 -1.08968 0.00001 0.00000 0.00001 0.00001 -1.08967 D35 1.02618 0.00000 0.00000 0.00001 0.00001 1.02619 D36 -1.11721 0.00000 0.00000 0.00000 0.00000 -1.11721 D37 1.00561 0.00000 0.00000 0.00001 0.00001 1.00562 D38 3.12147 0.00000 0.00000 0.00001 0.00001 3.12148 D39 -1.03958 -0.00001 0.00000 -0.00002 -0.00002 -1.03959 D40 1.09220 0.00000 0.00000 -0.00001 -0.00001 1.09219 D41 -3.12788 -0.00001 0.00000 -0.00002 -0.00002 -3.12790 D42 3.13000 -0.00001 0.00000 -0.00003 -0.00003 3.12998 D43 -1.02141 -0.00001 0.00000 -0.00002 -0.00002 -1.02143 D44 1.04170 -0.00001 0.00000 -0.00003 -0.00003 1.04167 D45 1.02552 -0.00001 0.00000 -0.00002 -0.00002 1.02550 D46 -3.12590 0.00000 0.00000 -0.00001 -0.00001 -3.12590 D47 -1.06279 -0.00001 0.00000 -0.00002 -0.00002 -1.06281 D48 -0.02735 -0.00002 0.00000 -0.00005 -0.00005 -0.02740 D49 -3.13792 -0.00001 0.00000 -0.00002 -0.00002 -3.13794 D50 2.04541 -0.00002 0.00000 -0.00006 -0.00006 2.04536 D51 -1.06517 -0.00001 0.00000 -0.00002 -0.00002 -1.06519 D52 -2.12905 -0.00003 0.00000 -0.00006 -0.00006 -2.12911 D53 1.04356 -0.00001 0.00000 -0.00003 -0.00003 1.04353 D54 1.00573 0.00000 0.00000 0.00000 0.00000 1.00573 D55 3.10256 0.00000 0.00000 0.00001 0.00001 3.10256 D56 -1.08949 0.00000 0.00000 0.00001 0.00001 -1.08948 D57 -1.13328 0.00000 0.00000 -0.00001 -0.00001 -1.13328 D58 0.96355 0.00000 0.00000 0.00000 0.00000 0.96355 D59 3.05469 0.00000 0.00000 0.00000 0.00000 3.05469 D60 3.08334 0.00000 0.00000 0.00000 0.00000 3.08334 D61 -1.10301 0.00000 0.00000 0.00000 0.00000 -1.10301 D62 0.98812 0.00000 0.00000 0.00000 0.00000 0.98812 D63 2.37683 -0.00005 0.00000 -0.00012 -0.00012 2.37671 D64 -0.78360 0.00000 0.00000 -0.00001 -0.00001 -0.78360 D65 -1.75745 -0.00005 0.00000 -0.00012 -0.00012 -1.75757 D66 1.36530 0.00000 0.00000 0.00000 0.00000 1.36530 D67 0.31696 -0.00005 0.00000 -0.00011 -0.00011 0.31685 D68 -2.84347 0.00000 0.00000 0.00001 0.00001 -2.84347 D69 -0.01435 0.00000 0.00000 -0.00001 -0.00001 -0.01436 D70 3.13828 -0.00001 0.00000 -0.00003 -0.00003 3.13825 D71 3.10534 -0.00001 0.00000 -0.00002 -0.00002 3.10533 D72 -0.02521 -0.00002 0.00000 -0.00004 -0.00004 -0.02525 D73 2.84588 -0.00006 0.00000 -0.00014 -0.00014 2.84575 D74 -0.29403 -0.00006 0.00000 -0.00014 -0.00014 -0.29417 D75 -0.30725 -0.00005 0.00000 -0.00011 -0.00011 -0.30737 D76 2.83602 -0.00005 0.00000 -0.00011 -0.00011 2.83591 D77 3.13132 0.00001 0.00000 0.00003 0.00003 3.13135 D78 -0.02871 0.00000 0.00000 0.00001 0.00001 -0.02871 D79 -0.01194 0.00001 0.00000 0.00003 0.00003 -0.01191 D80 3.11121 0.00000 0.00000 0.00001 0.00001 3.11121 D81 -3.13555 0.00001 0.00000 0.00001 0.00001 -3.13553 D82 0.00059 -0.00002 0.00000 -0.00005 -0.00005 0.00053 D83 0.00770 0.00001 0.00000 0.00001 0.00001 0.00771 D84 -3.13936 -0.00002 0.00000 -0.00005 -0.00005 -3.13941 D85 0.00787 -0.00002 0.00000 -0.00005 -0.00005 0.00782 D86 3.13951 -0.00001 0.00000 -0.00002 -0.00002 3.13950 D87 -3.11553 -0.00001 0.00000 -0.00003 -0.00003 -3.11555 D88 0.01611 0.00000 0.00000 0.00001 0.00001 0.01612 D89 3.13814 0.00002 0.00000 0.00005 0.00005 3.13818 D90 0.00053 0.00001 0.00000 0.00003 0.00003 0.00056 D91 0.00647 0.00000 0.00000 0.00001 0.00001 0.00648 D92 -3.13114 0.00000 0.00000 -0.00001 -0.00001 -3.13114 D93 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D94 0.00151 0.00001 0.00000 0.00003 0.00003 0.00154 D95 -0.00471 0.00001 0.00000 0.00002 0.00002 -0.00469 D96 3.13911 0.00002 0.00000 0.00005 0.00005 3.13916 D97 0.00054 -0.00002 0.00000 -0.00004 -0.00004 0.00050 D98 -3.13558 0.00001 0.00000 0.00003 0.00003 -3.13555 D99 3.13989 -0.00003 0.00000 -0.00007 -0.00007 3.13982 D100 0.00378 0.00000 0.00000 0.00000 0.00000 0.00378 D101 -3.11082 0.00002 0.00000 0.00005 0.00005 -3.11077 D102 0.02546 0.00001 0.00000 0.00001 0.00001 0.02547 D103 0.00142 0.00001 0.00000 0.00002 0.00002 0.00144 D104 3.13770 -0.00001 0.00000 -0.00002 -0.00002 3.13768 D105 -0.02181 -0.00002 0.00000 -0.00004 -0.00004 -0.02185 D106 3.10960 -0.00002 0.00000 -0.00005 -0.00005 3.10955 D107 -3.13331 0.00000 0.00000 -0.00001 -0.00001 -3.13332 D108 -0.00190 -0.00001 0.00000 -0.00002 -0.00002 -0.00192 D109 3.13996 -0.00001 0.00000 -0.00003 -0.00003 3.13992 D110 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 D111 0.00372 0.00000 0.00000 0.00001 0.00001 0.00372 D112 -3.13625 0.00001 0.00000 0.00003 0.00003 -3.13622 D113 -3.14097 0.00001 0.00000 0.00002 0.00002 -3.14096 D114 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.14004 0.00000 0.00000 -0.00001 -0.00001 3.14003 D117 0.00056 0.00000 0.00000 0.00001 0.00001 0.00057 D118 3.14118 0.00000 0.00000 0.00001 0.00001 3.14119 D119 -3.14048 0.00001 0.00000 0.00001 0.00001 -3.14047 D120 0.00013 0.00001 0.00000 0.00001 0.00001 0.00015 D121 3.13250 0.00000 0.00000 -0.00001 -0.00001 3.13249 D122 0.00091 0.00000 0.00000 0.00000 0.00000 0.00092 D123 -0.00813 0.00000 0.00000 -0.00001 -0.00001 -0.00814 D124 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 Item Value Threshold Converged? Maximum Force 0.022337 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032833 0.000006 NO RMS Displacement 0.003125 0.000004 NO Predicted change in Energy=-6.490200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994360 7.920522 6.673154 2 9 0 -2.009197 10.817446 2.840505 3 9 0 2.397108 9.467336 -0.011588 4 8 0 1.073123 8.393210 4.463262 5 7 0 1.123655 11.163597 5.087114 6 7 0 2.151554 10.897083 5.924331 7 7 0 2.718253 12.531935 4.468043 8 7 0 -0.509788 7.362364 6.487349 9 7 0 3.777543 4.297418 11.974857 10 6 0 3.078789 11.742303 5.514284 11 6 0 1.482127 12.133308 4.227347 12 6 0 -0.101516 10.395730 5.143806 13 6 0 -0.064256 9.169495 4.190543 14 6 0 -1.364958 8.320229 4.371426 15 6 0 -1.374896 7.104873 3.432985 16 6 0 -1.497843 7.860085 5.799715 17 6 0 -2.210540 7.230266 8.037494 18 6 0 -0.890588 7.007742 7.765108 19 6 0 2.998213 4.752220 11.273620 20 6 0 0.110463 6.432247 8.682518 21 6 0 -0.117367 6.383786 10.063217 22 6 0 0.823550 5.830334 10.916392 23 6 0 2.018542 5.322741 10.393461 24 6 0 2.262220 5.374396 9.016728 25 6 0 1.311490 5.925926 8.172194 26 6 0 0.058690 9.654165 2.748553 27 6 0 1.180973 9.325465 1.990409 28 6 0 1.302573 9.799536 0.694355 29 6 0 0.341383 10.602138 0.102545 30 6 0 -0.783888 10.936477 0.847645 31 6 0 -0.903772 10.461408 2.142273 32 1 0 4.047453 11.795509 5.990603 33 1 0 0.819841 12.513181 3.462786 34 1 0 0.913396 7.954306 5.317695 35 1 0 -2.219647 8.958345 4.136154 36 1 0 -2.759954 7.013625 8.941403 37 1 0 -1.028530 6.795836 10.482722 38 1 0 0.641421 5.797895 11.984370 39 1 0 3.189522 4.982594 8.614717 40 1 0 1.494570 5.962406 7.104872 41 1 0 1.954882 8.704615 2.421142 42 1 0 0.471356 10.955438 -0.913096 43 1 0 -1.567688 11.561327 0.436544 44 1 0 -0.940152 11.047913 4.897940 45 1 0 -0.209857 10.060240 6.175597 46 1 0 -0.494665 6.484113 3.612592 47 1 0 -2.270691 6.502592 3.600876 48 1 0 -1.367902 7.427289 2.389400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904275 0.000000 3 F 8.726187 5.419664 0.000000 4 O 4.653114 4.243932 4.788629 0.000000 5 N 5.476414 3.870638 5.522296 2.840210 0.000000 6 N 5.991751 5.179592 6.110615 3.093075 1.352234 7 N 7.665611 5.285560 5.437095 4.453709 2.190511 8 N 2.553265 5.242642 7.424092 2.768606 4.367857 9 N 9.332395 12.626698 13.126634 8.972929 10.081097 10 C 7.268571 5.821689 6.014602 4.042742 2.083248 11 C 6.615774 3.980473 5.090498 3.769784 1.344634 12 C 4.102939 3.020312 5.803717 2.419298 1.447024 13 C 4.038415 2.884639 4.879030 1.403790 2.488256 14 C 2.848275 2.999143 5.888956 2.440901 3.845797 15 C 3.713037 3.812685 5.627995 2.951962 5.045012 16 C 1.733814 4.214783 7.178102 2.946217 4.277061 17 C 1.718212 6.317998 9.540578 4.990994 5.940766 18 C 2.539958 6.325887 8.794063 4.083854 5.338535 19 C 8.192274 11.531633 12.245390 7.958879 9.104536 20 C 3.986531 7.606053 9.488308 4.751233 6.028197 21 C 4.704378 8.683544 10.832016 6.067499 7.010587 22 C 6.078684 9.905337 11.624312 6.947914 7.906595 23 C 6.761533 10.171608 11.206517 6.744543 7.941898 24 C 6.293387 9.274563 9.913669 5.591175 7.088938 25 C 4.976533 7.961209 8.983008 4.460996 6.081628 26 C 5.265845 2.374413 3.622359 2.357819 2.980170 27 C 6.429259 3.622962 2.346722 2.644945 3.601611 28 C 7.598709 4.075528 1.344142 4.029276 4.603152 29 C 7.841629 3.614971 2.350916 4.942738 5.076723 30 C 6.922335 2.342444 3.607685 4.794725 4.654397 31 C 5.599602 1.355086 4.064862 3.684094 3.643573 32 H 8.066507 6.896575 6.646076 4.770225 3.124772 33 H 6.778430 3.356518 4.882235 4.247266 2.133571 34 H 4.136299 4.782844 5.735148 0.973759 3.224427 35 H 2.848443 2.275797 6.227139 3.356890 4.116447 36 H 2.454050 7.228668 10.619418 6.053881 6.867331 37 H 4.431953 8.691290 11.357924 6.572856 7.267862 38 H 6.777423 10.762525 12.666896 7.968004 8.751882 39 H 7.116282 9.716671 9.754689 5.774601 7.410572 40 H 4.916411 7.350689 7.983928 3.614488 5.591182 41 H 6.571865 4.511524 2.587563 2.246047 3.720880 42 H 8.875421 4.501301 2.595319 5.986014 6.039152 43 H 7.361125 2.554862 4.506132 5.764140 5.387887 44 H 4.141464 2.330024 6.143207 3.360010 2.075686 45 H 3.546747 3.864431 6.740108 2.712400 2.044614 46 H 4.204615 4.654858 5.513316 2.612710 5.166310 47 H 3.460219 4.389135 6.605146 3.936907 5.954449 48 H 4.608600 3.479643 4.909362 3.345521 5.238847 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.460265 6.420460 0.000000 9 N 9.099905 11.192927 7.608405 0.000000 10 C 1.319962 1.359458 5.745312 9.881981 0.000000 11 C 2.203665 1.320926 5.642450 11.255843 2.087684 12 C 2.436575 3.601545 3.342620 9.944836 3.473450 13 C 3.301574 4.373255 2.956272 9.954501 4.272044 14 C 4.627910 5.866892 2.475066 10.022000 5.723950 15 C 5.746609 6.875916 3.184942 10.363060 6.758171 16 C 4.749419 6.432340 1.302620 8.868746 6.008215 17 C 6.077736 8.071040 2.304985 7.743485 7.396085 18 C 5.269730 7.376386 1.379649 6.845384 6.575578 19 C 8.190913 10.340127 6.482847 1.142774 9.057467 20 C 5.631022 7.859298 2.463452 5.370704 6.858962 21 C 6.530561 8.783305 3.728061 4.814314 7.721522 22 C 7.235759 9.491183 4.872507 3.492313 8.319871 23 C 7.145915 9.358026 5.080376 2.578019 8.132728 24 C 6.330500 8.492871 4.246622 3.493796 7.313285 25 C 5.520054 7.703186 2.866899 4.815984 6.634611 26 C 4.001312 4.279192 4.422004 11.298198 4.596802 27 C 4.346004 4.333976 5.189886 11.476612 4.675522 28 C 5.410917 4.869381 6.540891 12.792517 5.491903 29 C 6.103844 5.332092 7.210157 13.874742 6.170923 30 C 5.864394 5.283726 6.682491 13.736761 6.111232 31 C 4.881474 4.776542 5.351541 12.513560 5.373262 32 H 2.099046 2.151112 6.377145 9.597161 1.080750 33 H 3.231786 2.148223 6.119381 12.194348 3.147340 34 H 3.249766 4.993406 1.934926 8.117509 4.367665 35 H 5.105260 6.104388 3.316458 10.914934 6.141913 36 H 6.950315 8.970699 3.347722 7.701850 8.258115 37 H 6.907393 9.116883 4.068543 5.618442 8.125452 38 H 8.062648 10.303188 5.830101 3.476605 9.118046 39 H 6.580025 8.626097 4.886091 3.479336 7.437648 40 H 5.116281 7.183938 2.521640 5.630355 6.200558 41 H 4.137382 4.406917 4.940676 10.677965 4.478643 42 H 7.041085 6.040741 8.284891 14.878153 6.980622 43 H 6.662566 5.963586 7.440611 14.644744 6.885198 44 H 3.261116 3.971280 4.036670 10.858571 4.124797 45 H 2.517876 4.195098 2.732340 9.096201 3.752581 46 H 5.641003 6.901507 3.005958 9.641622 6.635855 47 H 6.653288 7.873660 3.488799 10.562551 7.728689 48 H 6.076329 6.861110 4.187334 11.320454 6.939546 11 12 13 14 15 11 C 0.000000 12 C 2.523291 0.000000 13 C 3.343178 1.553625 0.000000 14 C 4.760906 2.549620 1.563905 0.000000 15 C 5.837700 3.921498 2.560144 1.535532 0.000000 16 C 5.441782 2.968071 2.521738 1.506453 2.487343 17 C 7.224461 4.779287 4.813126 3.917025 4.681403 18 C 6.664604 4.355723 4.258346 3.669431 4.360192 19 C 10.316440 8.890003 8.891626 8.911129 9.280874 20 C 7.364245 5.317576 5.263164 4.932226 5.496937 21 C 8.347021 6.347957 6.500100 6.140259 6.786849 22 C 9.214365 7.417638 7.561431 7.336602 7.903101 23 C 9.202854 7.601891 7.590241 7.529801 7.946046 24 C 8.320433 6.767612 6.565617 6.588867 6.884864 25 C 7.356801 5.580939 5.316668 5.228948 5.573750 26 C 3.218564 2.512533 1.526223 2.537691 3.003748 27 C 3.602578 3.568495 2.532886 3.627879 3.680288 28 C 4.238014 4.703672 3.806377 4.777544 4.682964 29 C 4.545302 5.064886 4.350717 5.132451 5.125262 30 C 4.241417 4.383496 3.849034 4.427125 4.659878 31 C 3.582638 3.107592 2.563052 3.125134 3.626875 32 H 3.131147 4.459865 5.200223 6.632760 7.612184 33 H 1.080500 2.856278 3.534331 4.814543 5.836742 34 H 4.356188 2.649687 1.924308 2.494037 3.083821 35 H 4.877687 2.750985 2.166392 1.092264 2.154857 36 H 8.150382 5.738264 5.872413 4.953576 5.680614 37 H 8.597773 6.505583 6.793791 6.307527 7.065003 38 H 10.050654 8.275589 8.521115 8.267082 8.882562 39 H 8.561362 7.223586 6.905832 7.063186 7.224149 40 H 6.808842 5.103688 4.605287 4.605209 4.798106 41 H 3.904077 3.808090 2.724668 3.869457 3.830199 42 H 5.369655 6.109625 5.433563 6.184056 6.092940 43 H 4.898849 5.066220 4.698263 5.101874 5.373621 44 H 2.737738 1.090459 2.189990 2.810327 4.228789 45 H 3.310000 1.090360 2.180611 2.759879 4.196836 46 H 6.016564 4.218997 2.780389 2.169000 1.091975 47 H 6.795665 4.716193 3.511187 2.172073 1.092419 48 H 5.800631 4.242891 2.824693 2.173885 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431515 0.000000 18 C 2.226660 1.366011 0.000000 19 C 7.735436 6.613949 5.702614 0.000000 20 C 3.596654 2.537704 1.474767 4.227931 0.000000 21 C 4.718328 3.033390 2.503697 3.719397 1.400208 22 C 5.974039 4.410620 3.775600 2.453385 2.420948 23 C 6.317086 5.203303 4.267377 1.435245 2.792686 24 C 5.537679 4.940519 3.764912 2.454048 2.420910 25 C 4.154754 3.758210 2.487004 3.720412 1.399735 26 C 3.866666 6.244805 5.750696 10.263851 6.752435 27 C 4.882029 7.242891 6.558228 10.506900 7.368923 28 C 6.137468 8.536089 7.911992 11.843625 8.750458 29 C 6.584782 8.991399 8.552912 12.886940 9.542393 30 C 5.873408 8.213725 7.955981 12.698436 9.081475 31 C 4.527327 6.848471 6.598807 11.454336 7.748394 32 H 6.802522 8.012097 7.103227 8.866741 7.177108 33 H 5.699492 7.617110 7.193428 11.224391 8.045283 34 H 2.460751 4.204821 3.184363 7.076217 3.779338 35 H 2.120051 4.266943 4.329037 9.790862 5.699124 36 H 3.489931 1.079741 2.208673 6.611330 2.940122 37 H 4.825290 2.750457 2.729351 4.584380 2.161072 38 H 6.861416 5.075746 4.648973 2.674522 3.403901 39 H 6.178639 5.877574 4.633611 2.675713 3.403923 40 H 3.776130 4.025555 2.686562 4.593904 2.150691 41 H 4.904009 7.146178 6.287611 9.750709 6.911611 42 H 7.649889 10.058954 9.630702 13.906149 10.614392 43 H 6.516723 8.771875 8.654562 13.588731 9.854935 44 H 3.359533 5.103442 4.954401 9.787531 6.060626 45 H 2.576990 3.934228 3.508231 8.028488 4.421492 46 H 2.771854 4.804241 4.204085 8.595988 5.106175 47 H 2.697216 4.496299 4.415958 9.470805 5.612302 48 H 3.440123 5.714002 5.413139 10.254185 6.540566 21 22 23 24 25 21 C 0.000000 22 C 1.385475 0.000000 23 C 2.407692 1.399683 0.000000 24 C 2.788627 2.426185 1.399086 0.000000 25 C 2.413967 2.788879 2.407858 1.386113 0.000000 26 C 8.014405 9.050983 9.002604 7.903289 6.699639 27 C 8.689614 9.592543 9.345299 8.133216 7.056087 28 C 10.072694 10.976069 10.706399 9.474422 8.421580 29 C 10.826816 11.829704 11.687081 10.511021 9.376956 30 C 10.300389 11.403343 11.423233 10.341636 9.118402 31 C 8.943533 10.070534 10.150267 9.119173 7.863710 32 H 7.951016 8.380947 8.086926 7.319507 6.833509 33 H 9.056133 10.010830 10.058508 9.159093 8.112471 34 H 5.103820 5.988717 5.823219 4.707239 3.524339 35 H 6.795441 8.063321 8.386523 7.533381 6.160691 36 H 2.939121 4.259374 5.272721 5.283463 4.283857 37 H 1.084430 2.133182 3.385649 3.872811 3.401614 38 H 2.147058 1.083882 2.157133 3.407821 3.872734 39 H 3.872596 3.407960 2.156577 1.083979 2.147721 40 H 3.395248 3.872389 3.390949 2.142483 1.083525 41 H 8.251168 9.039396 8.660196 7.395036 6.419475 42 H 11.904875 12.896803 12.726323 11.530682 10.418460 43 H 11.026477 12.181524 12.284999 11.250149 9.994383 44 H 7.007934 8.158158 8.469487 7.707684 6.482699 45 H 5.351491 6.437016 6.723097 6.011682 4.836677 46 H 6.462429 7.450545 7.324287 6.167379 4.935964 47 H 6.812692 7.971389 8.119654 7.152032 5.836224 48 H 7.844756 8.947755 8.942154 7.830301 6.547819 26 27 28 29 30 26 C 0.000000 27 C 1.393680 0.000000 28 C 2.405849 1.385383 0.000000 29 C 2.824876 2.428752 1.385026 0.000000 30 C 2.442890 2.786027 2.381062 1.390393 0.000000 31 C 1.394829 2.378989 2.720754 2.393889 1.384242 32 H 5.568346 5.506303 6.290351 7.058918 7.108433 33 H 3.043593 3.529850 3.906547 3.895154 3.449189 34 H 3.196958 3.608672 4.993157 5.876735 5.635199 35 H 2.756886 4.037724 4.995961 5.052814 4.097402 36 H 7.298534 8.318162 9.606208 10.031008 9.208828 37 H 8.316818 9.132376 10.500875 11.140586 10.489970 38 H 10.025503 10.611980 11.996445 12.819850 12.347598 39 H 8.126350 8.171674 9.460213 10.590007 10.562391 40 H 5.887983 6.129130 7.473631 8.478770 8.311777 41 H 2.145784 1.081629 2.146195 3.402921 3.867553 42 H 3.907848 3.404513 2.147307 1.083162 2.162454 43 H 3.409950 3.868942 3.377688 2.162441 1.083413 44 H 2.749561 3.989954 4.925281 4.983660 4.054840 45 H 3.461452 4.471029 5.692050 6.122049 5.429952 46 H 3.331966 3.675939 4.768460 5.475175 5.249012 47 H 4.010596 4.740908 5.664444 5.988951 5.426804 48 H 2.668919 3.202972 3.953754 4.269781 3.877174 31 32 33 34 35 31 C 0.000000 32 H 6.411248 0.000000 33 H 2.987368 4.162018 0.000000 34 H 4.435197 5.002995 4.922681 0.000000 35 H 2.822461 7.124958 4.725333 3.495726 0.000000 36 H 7.846068 8.826915 8.548409 5.244963 5.211937 37 H 9.111260 8.422675 9.240347 5.638318 6.809855 38 H 11.000129 9.137706 10.851005 7.012035 8.931330 39 H 9.416208 7.351043 9.426957 4.988203 8.069897 40 H 7.114805 6.464046 7.525470 2.738508 5.619996 41 H 3.366897 5.164642 4.108348 3.168230 4.520215 42 H 3.386787 7.820182 4.657934 6.930004 6.060099 43 H 2.135443 7.901407 3.970449 6.556830 4.570304 44 H 2.817625 5.160331 2.702639 3.630736 2.565876 45 H 4.112196 4.601095 3.799545 2.536267 3.068022 46 H 4.260057 7.382189 6.172523 2.655463 3.061292 47 H 4.434886 8.581650 6.760003 3.897865 2.513931 48 H 3.079345 7.834288 5.639563 3.749264 2.474015 36 37 38 39 40 36 H 0.000000 37 H 2.328288 0.000000 38 H 4.723029 2.457554 0.000000 39 H 6.295083 4.956738 4.302568 0.000000 40 H 4.751725 4.297733 4.956252 2.472352 0.000000 41 H 8.222100 8.805297 10.081147 7.330630 5.446918 42 H 11.094612 12.223609 13.891501 11.569032 9.500797 43 H 9.717804 11.132218 13.093876 11.523597 9.229948 44 H 5.994726 7.019811 8.959997 8.225371 6.054816 45 H 4.840923 5.466066 7.254936 6.579328 4.534409 46 H 5.814477 6.897889 8.476335 6.391326 4.052809 47 H 5.387185 6.999197 8.902807 7.567226 5.171749 48 H 6.711011 8.125008 9.937593 8.093282 5.707478 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950549 2.519193 0.000000 44 H 4.472896 5.980723 4.534474 0.000000 45 H 4.540897 7.177395 6.085532 1.772353 0.000000 46 H 3.514323 6.434889 6.084140 4.762232 4.408945 47 H 4.908783 6.908155 6.008162 4.910463 4.851091 48 H 3.559981 5.170801 4.576443 4.425455 4.754869 46 47 48 46 H 0.000000 47 H 1.776161 0.000000 48 H 1.774351 1.771374 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321804 0.0730336 0.0655333 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0135500892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.9710914634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000316 0.000269 -0.000407 Rot= 1.000000 -0.000002 0.000018 0.000011 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1362 731. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3663 3662. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390147 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008826 0.000076793 -0.000009278 2 9 -0.000001591 -0.000001502 -0.000002242 3 9 0.000005119 0.000007044 0.000001208 4 8 -0.000018442 -0.000026255 -0.000016381 5 7 0.000031352 -0.000048710 -0.000048561 6 7 -0.000006196 0.000010699 0.000010437 7 7 0.000001300 0.000005210 0.000005114 8 7 0.000002044 0.000048508 0.000013587 9 7 0.029597208 -0.017262124 0.026616798 10 6 0.000000141 0.000002685 0.000002028 11 6 -0.000010134 0.000017754 0.000020191 12 6 -0.000008067 0.000028852 0.000007180 13 6 0.000003402 0.000036454 0.000020258 14 6 0.000011848 0.000062823 0.000013936 15 6 0.000010563 0.000011104 -0.000007553 16 6 -0.000052536 -0.000122788 -0.000054215 17 6 0.000015387 -0.000013944 -0.000004858 18 6 -0.000023286 -0.000001802 0.000004334 19 6 -0.029021045 0.016917478 -0.026101077 20 6 0.000061255 -0.000030369 0.000058936 21 6 -0.000060765 0.000041900 -0.000134538 22 6 0.000380834 -0.000121666 -0.000169155 23 6 -0.000667805 0.000383454 -0.000605676 24 6 -0.000077280 0.000014294 0.000427107 25 6 -0.000120588 0.000078725 -0.000037148 26 6 -0.000007465 -0.000033490 -0.000010277 27 6 -0.000004626 -0.000004105 -0.000004097 28 6 -0.000002796 0.000001206 0.000001038 29 6 -0.000001206 -0.000001713 -0.000001210 30 6 0.000008324 0.000017237 0.000007410 31 6 -0.000007369 -0.000011066 -0.000003747 32 1 0.000002689 -0.000003551 -0.000002077 33 1 0.000005922 -0.000009678 -0.000008404 34 1 0.000004249 0.000013041 0.000020860 35 1 -0.000012290 -0.000012139 0.000010624 36 1 0.000000736 -0.000021103 -0.000008865 37 1 -0.000019540 0.000003961 -0.000013343 38 1 0.000000924 -0.000000660 0.000012686 39 1 -0.000004340 -0.000040107 -0.000008316 40 1 -0.000028304 -0.000021830 -0.000016283 41 1 0.000003545 0.000008029 0.000003658 42 1 0.000002167 0.000006154 0.000002389 43 1 -0.000002748 -0.000002742 -0.000000871 44 1 -0.000003521 -0.000001070 0.000010300 45 1 0.000005056 -0.000003939 -0.000000370 46 1 -0.000000613 0.000001180 -0.000000636 47 1 -0.000001491 0.000001897 0.000001195 48 1 0.000001156 -0.000000122 -0.000002095 ------------------------------------------------------------------- Cartesian Forces: Max 0.029597208 RMS 0.005064557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043386968 RMS 0.002691503 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312196 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27643 -0.00002 0.00000 -0.00002 -0.00002 3.27641 R2 3.24695 0.00004 0.00000 0.00004 0.00004 3.24699 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65278 0.00000 0.00000 0.00000 0.00000 2.65277 R6 1.84014 0.00001 0.00000 0.00001 0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46160 0.00002 0.00000 0.00002 0.00002 2.46161 R14 2.60716 0.00001 0.00000 0.00001 0.00001 2.60717 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93593 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95535 -0.00001 0.00000 -0.00001 -0.00001 2.95535 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90173 0.00000 0.00000 0.00000 0.00000 2.90173 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58139 0.00000 0.00000 0.00000 0.00000 2.58138 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78691 0.00006 0.00000 0.00007 0.00007 2.78698 R32 2.71222 0.00085 0.00000 0.00098 0.00098 2.71320 R33 2.64601 -0.00012 0.00000 -0.00013 -0.00013 2.64588 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61817 0.00015 0.00000 0.00017 0.00017 2.61834 R36 2.04928 0.00001 0.00000 0.00002 0.00002 2.04929 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04825 R39 2.64389 -0.00030 0.00000 -0.00035 -0.00035 2.64354 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04756 0.00001 0.00000 0.00001 0.00001 2.04758 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56306 -0.00001 0.00000 -0.00001 -0.00001 1.56305 A2 1.86170 -0.00001 0.00000 -0.00001 -0.00001 1.86169 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11153 0.00000 0.00000 0.00000 0.00000 2.11153 A5 2.25682 0.00000 0.00000 0.00000 0.00000 2.25682 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95816 0.00002 0.00000 0.00003 0.00003 1.95819 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90175 0.00000 0.00000 0.00000 0.00000 1.90176 A17 1.85926 0.00000 0.00000 0.00000 0.00000 1.85926 A18 1.93066 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89754 0.00000 0.00000 0.00000 0.00000 1.89754 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A22 1.92953 -0.00001 0.00000 -0.00001 -0.00001 1.92953 A23 1.86909 0.00000 0.00000 0.00000 0.00000 1.86909 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90816 -0.00001 0.00000 -0.00001 -0.00001 1.90815 A26 1.92701 0.00001 0.00000 0.00001 0.00001 1.92702 A27 1.94390 0.00000 0.00000 0.00000 0.00000 1.94390 A28 1.92719 -0.00002 0.00000 -0.00002 -0.00002 1.92717 A29 1.88455 0.00000 0.00000 0.00000 0.00000 1.88456 A30 1.91464 0.00001 0.00000 0.00001 0.00001 1.91466 A31 1.90254 0.00000 0.00000 0.00000 0.00000 1.90254 A32 1.88983 0.00000 0.00000 0.00000 0.00000 1.88983 A33 1.92219 0.00000 0.00000 0.00000 0.00000 1.92218 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89896 0.00000 0.00000 0.00000 0.00000 1.89896 A37 1.89630 0.00000 0.00000 0.00000 0.00000 1.89630 A38 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14494 0.00001 0.00000 0.00002 0.00002 2.14496 A41 2.15351 -0.00001 0.00000 -0.00001 -0.00001 2.15350 A42 1.92614 0.00002 0.00000 0.00002 0.00002 1.92615 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10972 A44 2.24712 -0.00001 0.00000 -0.00001 -0.00001 2.24710 A45 1.99271 -0.00003 0.00000 -0.00003 -0.00003 1.99268 A46 2.08183 0.00001 0.00000 0.00001 0.00001 2.08184 A47 2.20859 0.00002 0.00000 0.00002 0.00002 2.20861 A48 2.11351 0.00004 0.00000 0.00005 0.00005 2.11356 A49 2.09068 0.00004 0.00000 0.00005 0.00005 2.09073 A50 2.07899 -0.00009 0.00000 -0.00010 -0.00010 2.07889 A51 2.10661 -0.00001 0.00000 -0.00002 -0.00002 2.10660 A52 2.10020 -0.00001 0.00000 -0.00002 -0.00002 2.10018 A53 2.07623 0.00003 0.00000 0.00003 0.00003 2.07626 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09524 -0.00005 0.00000 -0.00005 -0.00005 2.09519 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09352 0.00003 0.00000 0.00003 0.00003 2.09355 A59 2.09780 -0.00007 0.00000 -0.00008 -0.00008 2.09772 A60 2.08837 0.00009 0.00000 0.00011 0.00011 2.08848 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09502 A62 2.09973 -0.00004 0.00000 -0.00005 -0.00005 2.09968 A63 2.10635 -0.00001 0.00000 -0.00001 -0.00001 2.10634 A64 2.08511 -0.00001 0.00000 -0.00001 -0.00001 2.08509 A65 2.09171 0.00002 0.00000 0.00003 0.00003 2.09174 A66 2.09895 0.00000 0.00000 0.00000 0.00000 2.09894 A67 2.13990 0.00000 0.00000 0.00001 0.00001 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08854 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14102 0.00002 0.00000 0.00002 0.00002 3.14104 A85 3.14240 -0.00002 0.00000 -0.00002 -0.00002 3.14238 D1 0.00058 -0.00001 0.00000 -0.00001 -0.00001 0.00057 D2 3.12510 0.00004 0.00000 0.00005 0.00005 3.12515 D3 0.00773 0.00001 0.00000 0.00001 0.00001 0.00774 D4 -3.11396 0.00001 0.00000 0.00001 0.00001 -3.11395 D5 1.25152 -0.00001 0.00000 -0.00001 -0.00001 1.25151 D6 -0.86273 -0.00001 0.00000 -0.00001 -0.00001 -0.86274 D7 -2.96283 -0.00002 0.00000 -0.00002 -0.00002 -2.96285 D8 0.00563 0.00000 0.00000 0.00000 0.00000 0.00562 D9 3.08450 0.00001 0.00000 0.00001 0.00001 3.08451 D10 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D11 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D12 -3.07894 -0.00001 0.00000 -0.00002 -0.00002 -3.07896 D13 0.06984 -0.00002 0.00000 -0.00002 -0.00002 0.06982 D14 -1.58756 -0.00001 0.00000 -0.00001 -0.00001 -1.58757 D15 2.55398 -0.00001 0.00000 -0.00002 -0.00002 2.55396 D16 0.50972 -0.00001 0.00000 -0.00002 -0.00002 0.50971 D17 1.47764 0.00001 0.00000 0.00001 0.00001 1.47765 D18 -0.66401 0.00000 0.00000 0.00000 0.00000 -0.66400 D19 -2.70826 0.00000 0.00000 0.00000 0.00000 -2.70826 D20 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D21 3.13183 0.00000 0.00000 0.00000 0.00000 3.13183 D22 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D23 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13562 D24 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D25 3.13880 0.00000 0.00000 0.00000 0.00000 3.13881 D26 -0.00874 0.00001 0.00000 0.00001 0.00001 -0.00874 D27 -3.13317 -0.00004 0.00000 -0.00005 -0.00005 -3.13322 D28 0.01510 0.00000 0.00000 0.00000 0.00000 0.01510 D29 -3.13664 0.00001 0.00000 0.00002 0.00002 -3.13662 D30 0.94554 0.00000 0.00000 0.00000 0.00000 0.94554 D31 3.06837 0.00000 0.00000 0.00000 0.00000 3.06836 D32 -1.09896 0.00000 0.00000 0.00000 0.00000 -1.09896 D33 3.07069 0.00000 0.00000 0.00000 0.00000 3.07069 D34 -1.08967 0.00000 0.00000 0.00000 0.00000 -1.08967 D35 1.02619 0.00001 0.00000 0.00001 0.00001 1.02620 D36 -1.11721 0.00000 0.00000 0.00000 0.00000 -1.11720 D37 1.00562 0.00000 0.00000 0.00000 0.00000 1.00562 D38 3.12148 0.00000 0.00000 0.00001 0.00001 3.12148 D39 -1.03959 -0.00001 0.00000 -0.00001 -0.00001 -1.03961 D40 1.09219 -0.00001 0.00000 -0.00001 -0.00001 1.09218 D41 -3.12790 -0.00001 0.00000 -0.00001 -0.00001 -3.12792 D42 3.12998 -0.00001 0.00000 -0.00001 -0.00001 3.12996 D43 -1.02143 -0.00001 0.00000 -0.00001 -0.00001 -1.02144 D44 1.04167 -0.00001 0.00000 -0.00001 -0.00001 1.04165 D45 1.02550 -0.00001 0.00000 -0.00001 -0.00001 1.02549 D46 -3.12590 0.00000 0.00000 0.00000 0.00000 -3.12591 D47 -1.06281 -0.00001 0.00000 -0.00001 -0.00001 -1.06282 D48 -0.02740 -0.00002 0.00000 -0.00003 -0.00003 -0.02743 D49 -3.13794 -0.00001 0.00000 -0.00001 -0.00001 -3.13795 D50 2.04536 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0.00001 -2.84346 D69 -0.01436 -0.00001 0.00000 -0.00001 -0.00001 -0.01436 D70 3.13825 -0.00002 0.00000 -0.00002 -0.00002 3.13822 D71 3.10533 -0.00001 0.00000 -0.00001 -0.00001 3.10532 D72 -0.02525 -0.00002 0.00000 -0.00003 -0.00003 -0.02528 D73 2.84575 -0.00007 0.00000 -0.00008 -0.00008 2.84567 D74 -0.29417 -0.00007 0.00000 -0.00008 -0.00008 -0.29424 D75 -0.30737 -0.00005 0.00000 -0.00006 -0.00006 -0.30743 D76 2.83591 -0.00005 0.00000 -0.00006 -0.00006 2.83585 D77 3.13135 0.00002 0.00000 0.00002 0.00002 3.13137 D78 -0.02871 0.00001 0.00000 0.00001 0.00001 -0.02870 D79 -0.01191 0.00002 0.00000 0.00002 0.00002 -0.01189 D80 3.11121 0.00000 0.00000 0.00000 0.00000 3.11122 D81 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D82 0.00053 -0.00002 0.00000 -0.00003 -0.00003 0.00050 D83 0.00771 0.00000 0.00000 0.00000 0.00000 0.00771 D84 -3.13941 -0.00002 0.00000 -0.00003 -0.00003 -3.13944 D85 0.00782 -0.00002 0.00000 -0.00002 -0.00002 0.00780 D86 3.13950 -0.00001 0.00000 -0.00001 -0.00001 3.13949 D87 -3.11555 -0.00001 0.00000 -0.00001 -0.00001 -3.11556 D88 0.01612 0.00000 0.00000 0.00000 0.00000 0.01613 D89 3.13818 0.00001 0.00000 0.00001 0.00001 3.13820 D90 0.00056 0.00001 0.00000 0.00001 0.00001 0.00057 D91 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D92 -3.13114 0.00000 0.00000 0.00000 0.00000 -3.13115 D93 3.14087 0.00001 0.00000 0.00001 0.00001 3.14088 D94 0.00154 0.00002 0.00000 0.00002 0.00002 0.00156 D95 -0.00469 0.00001 0.00000 0.00001 0.00001 -0.00468 D96 3.13916 0.00002 0.00000 0.00002 0.00002 3.13918 D97 0.00050 -0.00001 0.00000 -0.00002 -0.00002 0.00048 D98 -3.13555 0.00001 0.00000 0.00001 0.00001 -3.13553 D99 3.13982 -0.00003 0.00000 -0.00003 -0.00003 3.13979 D100 0.00378 0.00000 0.00000 0.00000 0.00000 0.00378 D101 -3.11077 0.00002 0.00000 0.00003 0.00003 -3.11074 D102 0.02547 0.00001 0.00000 0.00001 0.00001 0.02548 D103 0.00144 0.00001 0.00000 0.00001 0.00001 0.00145 D104 3.13768 -0.00001 0.00000 -0.00001 -0.00001 3.13767 D105 -0.02185 -0.00002 0.00000 -0.00002 -0.00002 -0.02187 D106 3.10955 -0.00002 0.00000 -0.00002 -0.00002 3.10952 D107 -3.13332 0.00000 0.00000 0.00000 0.00000 -3.13332 D108 -0.00192 -0.00001 0.00000 -0.00001 -0.00001 -0.00192 D109 3.13992 -0.00001 0.00000 -0.00002 -0.00002 3.13991 D110 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 D111 0.00372 0.00000 0.00000 0.00000 0.00000 0.00373 D112 -3.13622 0.00001 0.00000 0.00001 0.00001 -3.13621 D113 -3.14096 0.00001 0.00000 0.00001 0.00001 -3.14095 D114 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D117 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14047 0.00001 0.00000 0.00001 0.00001 -3.14046 D120 0.00015 0.00001 0.00000 0.00001 0.00001 0.00015 D121 3.13249 0.00000 0.00000 0.00000 0.00000 3.13249 D122 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D123 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D124 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 Item Value Threshold Converged? Maximum Force 0.043387 0.000002 NO RMS Force 0.002692 0.000001 NO Maximum Displacement 0.033035 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.104577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994937 7.921009 6.672537 2 9 0 -2.009288 10.817785 2.839883 3 9 0 2.397304 9.467493 -0.011683 4 8 0 1.072701 8.393335 4.462971 5 7 0 1.123377 11.163722 5.086836 6 7 0 2.151165 10.897142 5.924166 7 7 0 2.718131 12.531961 4.467945 8 7 0 -0.510412 7.362615 6.486881 9 7 0 3.795024 4.286823 11.991265 10 6 0 3.078501 11.742304 5.514224 11 6 0 1.482005 12.133412 4.227112 12 6 0 -0.101858 10.395942 5.143401 13 6 0 -0.064590 9.169707 4.190141 14 6 0 -1.365367 8.320534 4.370894 15 6 0 -1.375309 7.105192 3.432438 16 6 0 -1.498396 7.860402 5.799173 17 6 0 -2.211224 7.230713 8.036947 18 6 0 -0.891278 7.008059 7.764646 19 6 0 2.997679 4.752168 11.273769 20 6 0 0.109721 6.432515 8.682141 21 6 0 -0.118052 6.384176 10.062782 22 6 0 0.822920 5.830658 10.916003 23 6 0 2.017717 5.322926 10.393245 24 6 0 2.261319 5.374434 9.016680 25 6 0 1.310656 5.926018 8.171965 26 6 0 0.058544 9.654383 2.748168 27 6 0 1.180900 9.325633 1.990154 28 6 0 1.302693 9.799730 0.694127 29 6 0 0.341625 10.602403 0.102216 30 6 0 -0.783722 10.936787 0.847182 31 6 0 -0.903796 10.461695 2.141784 32 1 0 4.047116 11.795446 5.990649 33 1 0 0.819829 12.513326 3.462475 34 1 0 0.912853 7.954448 5.317399 35 1 0 -2.219991 8.958712 4.135555 36 1 0 -2.760698 7.014146 8.940833 37 1 0 -1.029167 6.796360 10.482280 38 1 0 0.640795 5.798339 11.983993 39 1 0 3.188579 4.982458 8.614719 40 1 0 1.493776 5.962342 7.104639 41 1 0 1.954725 8.704736 2.420973 42 1 0 0.471750 10.955724 -0.913399 43 1 0 -1.567434 11.561692 0.435997 44 1 0 -0.940423 11.048185 4.897454 45 1 0 -0.210327 10.060457 6.175181 46 1 0 -0.495136 6.484369 3.612113 47 1 0 -2.271160 6.502972 3.600245 48 1 0 -1.368201 7.427618 2.388855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904288 0.000000 3 F 8.726206 5.419666 0.000000 4 O 4.653058 4.243940 4.788624 0.000000 5 N 5.476325 3.870666 5.522226 2.840215 0.000000 6 N 5.991644 5.179621 6.110547 3.093094 1.352234 7 N 7.665523 5.285591 5.437000 4.453728 2.190513 8 N 2.553260 5.242654 7.424060 2.768545 4.367815 9 N 9.359474 12.652718 13.147765 8.997204 10.104483 10 C 7.268468 5.821720 6.014520 4.042766 2.083249 11 C 6.615697 3.980503 5.090410 3.769792 1.344633 12 C 4.102859 3.020337 5.803682 2.419300 1.447026 13 C 4.038375 2.884650 4.879029 1.403788 2.488256 14 C 2.848276 2.999148 5.888989 2.440891 3.845794 15 C 3.713084 3.812662 5.628058 2.951959 5.045010 16 C 1.733803 4.214797 7.178111 2.946183 4.277036 17 C 1.718234 6.318016 9.540553 4.990907 5.940646 18 C 2.539992 6.325918 8.794026 4.083780 5.338449 19 C 8.192944 11.532209 12.245659 7.959309 9.104898 20 C 3.986606 7.606100 9.488241 4.751162 6.028104 21 C 4.704476 8.683544 10.831838 6.067330 7.010367 22 C 6.078865 9.905379 11.624094 6.947756 7.906391 23 C 6.761687 10.171702 11.206429 6.744525 7.941834 24 C 6.293511 9.274749 9.913776 5.591318 7.089037 25 C 4.976586 7.961313 8.983037 4.461044 6.081664 26 C 5.265834 2.374415 3.622361 2.357819 2.980158 27 C 6.429253 3.622963 2.346724 2.644942 3.601572 28 C 7.598724 4.075528 1.344144 4.029272 4.603099 29 C 7.841660 3.614970 2.350917 4.942737 5.076677 30 C 6.922366 2.342442 3.607686 4.794725 4.654373 31 C 5.599613 1.355085 4.064864 3.684096 3.643570 32 H 8.066396 6.896606 6.645995 4.770252 3.124773 33 H 6.778370 3.356544 4.882141 4.247265 2.133570 34 H 4.136222 4.782854 5.735157 0.973766 3.224425 35 H 2.848446 2.275810 6.227187 3.356885 4.116444 36 H 2.454066 7.228684 10.619391 6.053789 6.867192 37 H 4.432068 8.691301 11.357769 6.572690 7.267607 38 H 6.777599 10.762552 12.666660 7.967830 8.751628 39 H 7.116391 9.716871 9.754818 5.774775 7.410739 40 H 4.916466 7.350845 7.984014 3.614614 5.591340 41 H 6.571847 4.511525 2.587565 2.246040 3.720830 42 H 8.875462 4.501300 2.595320 5.986012 6.039097 43 H 7.361166 2.554859 4.506133 5.764141 5.387870 44 H 4.141397 2.330055 6.143178 3.360011 2.075689 45 H 3.546640 3.864456 6.740077 2.712401 2.044616 46 H 4.204657 4.654835 5.513360 2.612704 5.166308 47 H 3.460297 4.389116 6.605223 3.936899 5.954446 48 H 4.608647 3.479605 4.909451 3.345530 5.238849 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.460216 6.420415 0.000000 9 N 9.121857 11.213489 7.635150 0.000000 10 C 1.319963 1.359457 5.745262 9.902003 0.000000 11 C 2.203663 1.320928 5.642409 11.278346 2.087683 12 C 2.436577 3.601549 3.342593 9.969968 3.473453 13 C 3.301582 4.373267 2.956240 9.979815 4.272056 14 C 4.627911 5.866898 2.475067 10.048408 5.723956 15 C 5.746618 6.875925 3.184955 10.388892 6.758185 16 C 4.749391 6.432319 1.302630 8.895660 6.008190 17 C 6.077580 8.070907 2.304965 7.770337 7.395929 18 C 5.269610 7.376284 1.379657 6.872471 6.575456 19 C 8.191187 10.340337 6.483474 1.169233 9.057643 20 C 5.630880 7.859166 2.463497 5.397755 6.858805 21 C 6.530264 8.783017 3.728050 4.840464 7.721196 22 C 7.235463 9.490876 4.872554 3.517530 8.319520 23 C 7.145793 9.357882 5.080497 2.604994 8.132560 24 C 6.330567 8.492930 4.246792 3.518992 7.313327 25 C 5.520067 7.703197 2.866986 4.842117 6.634610 26 C 4.001310 4.279193 4.421978 11.322845 4.596805 27 C 4.345976 4.333944 5.189849 11.499803 4.675495 28 C 5.410871 4.869318 6.540863 12.815194 5.491850 29 C 6.103803 5.332032 7.210142 13.898274 6.170875 30 C 5.864376 5.283699 6.682485 13.761451 6.111211 31 C 4.881477 4.776545 5.351533 12.538749 5.373267 32 H 2.099047 2.151112 6.377092 9.615111 1.080750 33 H 3.231784 2.148224 6.119346 12.217503 3.147339 34 H 3.249774 4.993418 1.934848 8.142412 4.367679 35 H 5.105257 6.104395 3.316462 10.941624 6.141916 36 H 6.950133 8.970540 3.347701 7.727931 8.257928 37 H 6.907049 9.116555 4.068533 5.643371 8.125077 38 H 8.062290 10.302814 5.830135 3.497698 9.117622 39 H 6.580182 8.626243 4.886244 3.500392 7.437790 40 H 5.116438 7.184087 2.521738 5.655283 6.200705 41 H 4.137342 4.406874 4.940627 10.700241 4.478604 42 H 7.041034 6.040663 8.284879 14.901300 6.980558 43 H 6.662553 5.963564 7.440614 14.669829 6.885181 44 H 3.261115 3.971283 4.036659 10.884054 4.124797 45 H 2.517875 4.195099 2.732317 9.121651 3.752580 46 H 5.641017 6.901515 3.005968 9.666689 6.635871 47 H 6.653293 7.873668 3.488823 10.588632 7.728699 48 H 6.076345 6.861126 4.187343 11.345914 6.939568 11 12 13 14 15 11 C 0.000000 12 C 2.523293 0.000000 13 C 3.343182 1.553624 0.000000 14 C 4.760907 2.549616 1.563901 0.000000 15 C 5.837700 3.921494 2.560141 1.535531 0.000000 16 C 5.441762 2.968050 2.521718 1.506452 2.487354 17 C 7.224350 4.779195 4.813071 3.917030 4.681454 18 C 6.664522 4.355670 4.258312 3.669455 4.360247 19 C 10.316754 8.890485 8.892127 8.911738 9.281499 20 C 7.364148 5.317537 5.263142 4.932276 5.497017 21 C 8.346792 6.347822 6.499996 6.140266 6.786902 22 C 9.214139 7.417544 7.561358 7.336656 7.903189 23 C 9.202766 7.601905 7.590272 7.529915 7.946191 24 C 8.320521 6.767750 6.565777 6.589057 6.885082 25 C 7.356831 5.581005 5.316742 5.229048 5.573866 26 C 3.218556 2.512525 1.526224 2.537699 3.003753 27 C 3.602536 3.568473 2.532885 3.627896 3.680319 28 C 4.237948 4.703645 3.806377 4.777571 4.683009 29 C 4.545241 5.064865 4.350720 5.132481 5.125302 30 C 4.241386 4.383486 3.849039 4.427148 4.659897 31 C 3.582635 3.107593 2.563058 3.125148 3.626874 32 H 3.131147 4.459868 5.200236 6.632766 7.612202 33 H 1.080500 2.856279 3.534329 4.814541 5.836732 34 H 4.356191 2.649681 1.924307 2.494028 3.083829 35 H 4.877691 2.750977 2.166392 1.092263 2.154855 36 H 8.150251 5.738159 5.872352 4.953579 5.680671 37 H 8.597513 6.505422 6.793687 6.307548 7.065088 38 H 10.050373 8.275457 8.521022 8.267129 8.882660 39 H 8.561521 7.223769 6.906016 7.063372 7.224342 40 H 6.808994 5.103853 4.605431 4.605337 4.798210 41 H 3.904026 3.808061 2.724662 3.869472 3.830238 42 H 5.369582 6.109600 5.433566 6.184091 6.092989 43 H 4.898826 5.066216 4.698269 5.101897 5.373635 44 H 2.737742 1.090460 2.189990 2.810324 4.228781 45 H 3.310000 1.090360 2.180609 2.759873 4.196834 46 H 6.016560 4.218995 2.780383 2.168998 1.091975 47 H 6.795665 4.716187 3.511183 2.172071 1.092419 48 H 5.800634 4.242888 2.824697 2.173888 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431515 0.000000 18 C 2.226694 1.366009 0.000000 19 C 7.736085 6.614596 5.703242 0.000000 20 C 3.596722 2.537751 1.474804 4.228523 0.000000 21 C 4.718364 3.033481 2.503705 3.719908 1.400138 22 C 5.974137 4.410799 3.775685 2.453715 2.420955 23 C 6.317226 5.203435 4.267489 1.435762 2.792761 24 C 5.537856 4.940576 3.764995 2.454362 2.420915 25 C 4.154848 3.758204 2.487013 3.720908 1.399666 26 C 3.866661 6.244774 5.750674 10.264312 6.752414 27 C 4.882024 7.242852 6.558189 10.507273 7.368871 28 C 6.137474 8.536069 7.911965 11.843973 8.750411 29 C 6.584798 8.991401 8.552906 12.887338 9.542372 30 C 5.873425 8.213736 7.955991 12.698907 9.081481 31 C 4.527335 6.848471 6.598813 11.454839 7.748404 32 H 6.802495 8.011925 7.103089 8.866817 7.176924 33 H 5.699476 7.617025 7.193367 11.224745 8.045211 34 H 2.460706 4.204710 3.184267 7.076683 3.779258 35 H 2.120049 4.266956 4.329068 9.791486 5.699182 36 H 3.489926 1.079738 2.208661 6.611962 2.940157 37 H 4.825334 2.750559 2.729352 4.584830 2.161006 38 H 6.861504 5.075912 4.649038 2.674658 3.403887 39 H 6.178802 5.877614 4.633672 2.675822 3.403906 40 H 3.776238 4.025543 2.686563 4.594333 2.150625 41 H 4.903996 7.146120 6.287550 9.751028 6.911531 42 H 7.649909 10.058963 9.630699 13.906527 10.614371 43 H 6.516745 8.771903 8.654586 13.589230 9.854958 44 H 3.359522 5.103375 4.954374 9.788047 6.060616 45 H 2.576964 3.934109 3.508165 8.028999 4.421452 46 H 2.771864 4.804284 4.204131 8.596584 5.106244 47 H 2.697233 4.496390 4.416042 9.471481 5.612417 48 H 3.440134 5.714053 5.413189 10.254786 6.540637 21 22 23 24 25 21 C 0.000000 22 C 1.385566 0.000000 23 C 2.407689 1.399503 0.000000 24 C 2.788425 2.425812 1.398902 0.000000 25 C 2.413774 2.788677 2.407850 1.386199 0.000000 26 C 8.014301 9.050893 9.002616 7.903444 6.699707 27 C 8.689464 9.592382 9.345260 8.133348 7.056133 28 C 10.072549 10.975904 10.706350 9.474550 8.421626 29 C 10.826709 11.829589 11.687064 10.511163 9.377018 30 C 10.300324 11.403289 11.423258 10.341796 9.118480 31 C 8.943476 10.070499 10.150310 9.119340 7.863793 32 H 7.950644 8.380528 8.086707 7.319517 6.833487 33 H 9.055946 10.010651 10.058447 9.159195 8.112511 34 H 5.103644 5.988567 5.823216 4.707389 3.524390 35 H 6.795470 8.063405 8.386644 7.533563 6.160788 36 H 2.939254 4.259607 5.272853 5.283471 4.283819 37 H 1.084438 2.133289 3.385623 3.872617 3.401444 38 H 2.147115 1.083890 2.156945 3.407454 3.872541 39 H 3.872403 3.407594 2.156384 1.083987 2.147774 40 H 3.395077 3.872194 3.390914 2.142582 1.083531 41 H 8.250979 9.039183 8.660123 7.395151 6.419503 42 H 11.904767 12.896680 12.726297 11.530820 10.418520 43 H 11.026440 12.181505 12.285044 11.250317 9.994470 44 H 7.007845 8.158118 8.469528 7.707829 6.482775 45 H 5.351355 6.436939 6.723128 6.011818 4.836747 46 H 6.462458 7.450599 7.324421 6.167604 4.936081 47 H 6.812810 7.971552 8.119842 7.152254 5.836344 48 H 7.844795 8.947823 8.942283 7.830520 6.547934 26 27 28 29 30 26 C 0.000000 27 C 1.393680 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786026 2.381061 1.390393 0.000000 31 C 1.394830 2.378989 2.720754 2.393891 1.384242 32 H 5.568352 5.506281 6.290301 7.058871 7.108414 33 H 3.043575 3.529800 3.906470 3.895080 3.449146 34 H 3.196963 3.608679 4.993164 5.876743 5.635207 35 H 2.756905 4.037752 4.996003 5.052863 4.097444 36 H 7.298499 8.318120 9.606186 10.031010 9.208841 37 H 8.316724 9.132241 10.500750 11.140501 10.489923 38 H 10.025396 10.611802 11.996263 12.819718 12.347529 39 H 8.126526 8.171831 9.460363 10.590168 10.562568 40 H 5.888115 6.129240 7.473736 8.478888 8.311912 41 H 2.145783 1.081630 2.146196 3.402920 3.867552 42 H 3.907851 3.404513 2.147307 1.083162 2.162455 43 H 3.409951 3.868941 3.377687 2.162441 1.083413 44 H 2.749555 3.989937 4.925258 4.983641 4.054833 45 H 3.461446 4.471010 5.692026 6.122031 5.429946 46 H 3.331959 3.675953 4.768486 5.475194 5.249015 47 H 4.010605 4.740942 5.664501 5.989006 5.426836 48 H 2.668931 3.203021 3.953821 4.269835 3.877196 31 32 33 34 35 31 C 0.000000 32 H 6.411255 0.000000 33 H 2.987357 4.162018 0.000000 34 H 4.435203 5.003013 4.922678 0.000000 35 H 2.822490 7.124961 4.725338 3.495714 0.000000 36 H 7.846066 8.826707 8.548308 5.244847 5.211948 37 H 9.111216 8.422248 9.240137 5.638138 6.809900 38 H 11.000078 9.137203 10.850777 7.011868 8.931407 39 H 9.416393 7.351166 9.427119 4.988384 8.070077 40 H 7.114946 6.464180 7.525620 2.738647 5.620121 41 H 3.366896 5.164608 4.108293 3.168235 4.520238 42 H 3.386788 7.820119 4.657849 6.930013 6.060153 43 H 2.135444 7.901391 3.970417 6.556838 4.570346 44 H 2.817628 5.160331 2.702645 3.630729 2.565869 45 H 4.112199 4.601093 3.799547 2.536256 3.068007 46 H 4.260046 7.382211 6.172508 2.655479 3.061290 47 H 4.434893 8.581662 6.759996 3.897864 2.513928 48 H 3.079341 7.834316 5.639554 3.749284 2.474016 36 37 38 39 40 36 H 0.000000 37 H 2.328452 0.000000 38 H 4.723258 2.457634 0.000000 39 H 6.295078 4.956552 4.302194 0.000000 40 H 4.751679 4.297591 4.956064 2.472422 0.000000 41 H 8.222037 8.805122 10.080918 7.330774 5.447011 42 H 11.094623 12.223524 13.891361 11.569188 9.500912 43 H 9.717834 11.132201 13.093843 11.523779 9.230087 44 H 5.994647 7.019698 8.959920 8.225556 6.054981 45 H 4.840789 5.465887 7.254816 6.579512 4.534579 46 H 5.814525 6.897951 8.476400 6.391523 4.052903 47 H 5.387284 6.999358 8.902989 7.567408 5.171828 48 H 6.711067 8.125081 9.937670 8.093481 5.707588 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950548 2.519193 0.000000 44 H 4.472873 5.980701 4.534472 0.000000 45 H 4.540870 7.177374 6.085530 1.772353 0.000000 46 H 3.514351 6.434916 6.084139 4.762227 4.408950 47 H 4.908824 6.908223 6.008190 4.910456 4.851085 48 H 3.560042 5.170864 4.576452 4.425446 4.754869 46 47 48 46 H 0.000000 47 H 1.776162 0.000000 48 H 1.774351 1.771375 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320338 0.0729823 0.0654824 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.1377470902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.0952984517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000673 -0.000231 0.000347 Rot= 1.000000 0.000000 -0.000014 -0.000019 Ang= 0.00 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3576 3387. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438115 A.U. after 11 cycles NFock= 11 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 0.000017628 0.000051085 0.000036086 2 9 -0.000002038 -0.000002843 0.000000026 3 9 0.000001890 0.000007426 0.000003407 4 8 -0.000022577 -0.000032639 -0.000005934 5 7 0.000028759 -0.000050298 -0.000047475 6 7 -0.000005163 0.000009062 0.000011994 7 7 -0.000002080 0.000003423 0.000004823 8 7 0.000014760 0.000032163 0.000015104 9 7 -0.015235457 0.008885349 -0.013706166 10 6 -0.000000015 0.000001773 0.000002929 11 6 -0.000008797 0.000020706 0.000017757 12 6 -0.000005099 0.000031238 0.000006919 13 6 0.000007862 0.000042536 0.000018043 14 6 0.000010947 0.000066541 0.000010052 15 6 0.000009362 0.000005212 -0.000004481 16 6 -0.000015129 -0.000134008 -0.000040811 17 6 -0.000013252 -0.000002708 -0.000000073 18 6 0.000014375 -0.000000554 -0.000008661 19 6 0.014937033 -0.008719581 0.013435374 20 6 -0.000035597 0.000016521 -0.000022882 21 6 0.000028085 -0.000027393 0.000069022 22 6 -0.000170070 0.000109751 0.000092023 23 6 0.000339095 -0.000206300 0.000309173 24 6 0.000057703 0.000028671 -0.000216739 25 6 0.000074815 -0.000017090 0.000019895 26 6 -0.000010059 -0.000034519 -0.000012685 27 6 -0.000003484 -0.000004440 -0.000002643 28 6 0.000000693 0.000000541 -0.000000380 29 6 -0.000002347 -0.000001392 -0.000000565 30 6 0.000009095 0.000016628 0.000007085 31 6 -0.000007036 -0.000010798 -0.000004235 32 1 0.000002459 -0.000003578 -0.000002010 33 1 0.000006059 -0.000009332 -0.000008283 34 1 0.000013756 0.000020725 0.000006770 35 1 -0.000012696 -0.000011972 0.000011595 36 1 -0.000005098 -0.000019492 -0.000005052 37 1 0.000005836 -0.000010683 0.000004686 38 1 0.000001811 0.000001583 -0.000007115 39 1 -0.000022645 -0.000032282 -0.000003951 40 1 -0.000007626 -0.000031796 0.000001566 41 1 0.000003973 0.000007873 0.000002750 42 1 0.000002066 0.000006027 0.000002555 43 1 -0.000002664 -0.000002733 -0.000000710 44 1 -0.000003532 -0.000001227 0.000010025 45 1 0.000005911 -0.000001540 0.000000818 46 1 -0.000000845 0.000001422 -0.000001016 47 1 -0.000001330 0.000001213 -0.000000077 48 1 0.000000667 0.000001729 0.000001469 ------------------------------------------------------------------- Cartesian Forces: Max 0.015235457 RMS 0.002607416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022336640 RMS 0.001385683 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312509 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00001 0.00000 0.00002 0.00002 3.27643 R2 3.24699 -0.00002 0.00000 -0.00004 -0.00004 3.24695 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65277 0.00000 0.00000 0.00000 0.00000 2.65277 R6 1.84015 -0.00001 0.00000 -0.00001 -0.00001 1.84014 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46161 -0.00001 0.00000 -0.00002 -0.00002 2.46160 R14 2.60717 -0.00001 0.00000 -0.00002 -0.00002 2.60716 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93593 R19 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95535 0.00000 0.00000 0.00001 0.00001 2.95535 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88414 R23 2.90173 0.00000 0.00000 0.00000 0.00000 2.90173 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58138 0.00000 0.00000 0.00000 0.00000 2.58139 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78698 -0.00003 0.00000 -0.00007 -0.00007 2.78690 R32 2.71320 -0.00044 0.00000 -0.00097 -0.00097 2.71222 R33 2.64588 0.00006 0.00000 0.00013 0.00013 2.64601 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61834 -0.00008 0.00000 -0.00017 -0.00017 2.61817 R36 2.04929 -0.00001 0.00000 -0.00001 -0.00001 2.04928 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64354 0.00016 0.00000 0.00035 0.00035 2.64389 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04758 0.00000 0.00000 -0.00001 -0.00001 2.04757 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56305 0.00000 0.00000 0.00001 0.00001 1.56306 A2 1.86169 0.00001 0.00000 0.00001 0.00001 1.86170 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11153 0.00000 0.00000 0.00000 0.00000 2.11152 A5 2.25682 0.00000 0.00000 0.00000 0.00000 2.25682 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95819 -0.00001 0.00000 -0.00003 -0.00003 1.95816 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90176 0.00000 0.00000 0.00001 0.00001 1.90176 A17 1.85926 0.00000 0.00000 0.00000 0.00000 1.85925 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89754 0.00000 0.00000 0.00000 0.00000 1.89754 A21 1.91420 0.00000 0.00000 0.00000 0.00000 1.91421 A22 1.92953 0.00000 0.00000 0.00001 0.00001 1.92953 A23 1.86909 0.00000 0.00000 0.00000 0.00000 1.86909 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90815 0.00000 0.00000 -0.00001 -0.00001 1.90814 A26 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A27 1.94390 0.00000 0.00000 0.00000 0.00000 1.94390 A28 1.92717 0.00000 0.00000 0.00001 0.00001 1.92718 A29 1.88456 0.00000 0.00000 -0.00001 -0.00001 1.88455 A30 1.91466 0.00000 0.00000 0.00000 0.00000 1.91466 A31 1.90254 0.00000 0.00000 0.00001 0.00001 1.90255 A32 1.88983 0.00000 0.00000 -0.00001 -0.00001 1.88982 A33 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89896 0.00000 0.00000 0.00000 0.00000 1.89896 A37 1.89630 0.00000 0.00000 0.00000 0.00000 1.89630 A38 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 -0.00001 0.00000 -0.00002 -0.00002 2.14494 A41 2.15350 0.00001 0.00000 0.00001 0.00001 2.15352 A42 1.92615 -0.00001 0.00000 -0.00002 -0.00002 1.92613 A43 2.10972 0.00001 0.00000 0.00001 0.00001 2.10973 A44 2.24710 0.00000 0.00000 0.00001 0.00001 2.24711 A45 1.99268 0.00002 0.00000 0.00004 0.00004 1.99272 A46 2.08184 -0.00001 0.00000 -0.00002 -0.00002 2.08183 A47 2.20861 -0.00001 0.00000 -0.00002 -0.00002 2.20859 A48 2.11356 -0.00002 0.00000 -0.00005 -0.00005 2.11351 A49 2.09073 -0.00003 0.00000 -0.00006 -0.00006 2.09068 A50 2.07889 0.00005 0.00000 0.00011 0.00011 2.07899 A51 2.10660 0.00001 0.00000 0.00001 0.00001 2.10661 A52 2.10018 0.00001 0.00000 0.00001 0.00001 2.10019 A53 2.07626 -0.00001 0.00000 -0.00003 -0.00003 2.07624 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09519 0.00002 0.00000 0.00006 0.00006 2.09524 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09355 -0.00002 0.00000 -0.00004 -0.00004 2.09352 A59 2.09772 0.00004 0.00000 0.00009 0.00009 2.09780 A60 2.08848 -0.00005 0.00000 -0.00011 -0.00011 2.08837 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09973 A63 2.10634 0.00001 0.00000 0.00001 0.00001 2.10635 A64 2.08509 0.00001 0.00000 0.00001 0.00001 2.08511 A65 2.09174 -0.00001 0.00000 -0.00002 -0.00002 2.09171 A66 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08854 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14765 0.00000 0.00000 0.00000 0.00000 2.14765 A84 3.14104 -0.00001 0.00000 -0.00002 -0.00002 3.14102 A85 3.14238 0.00000 0.00000 0.00001 0.00001 3.14239 D1 0.00057 0.00000 0.00000 -0.00001 -0.00001 0.00056 D2 3.12515 0.00004 0.00000 0.00009 0.00009 3.12524 D3 0.00774 0.00000 0.00000 0.00001 0.00001 0.00775 D4 -3.11395 0.00001 0.00000 0.00002 0.00002 -3.11392 D5 1.25151 -0.00001 0.00000 -0.00003 -0.00003 1.25148 D6 -0.86274 -0.00002 0.00000 -0.00003 -0.00003 -0.86277 D7 -2.96285 -0.00002 0.00000 -0.00004 -0.00004 -2.96289 D8 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D9 3.08451 0.00001 0.00000 0.00003 0.00003 3.08454 D10 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D11 -3.14126 0.00000 0.00000 -0.00001 -0.00001 -3.14127 D12 -3.07896 -0.00001 0.00000 -0.00003 -0.00003 -3.07899 D13 0.06982 -0.00002 0.00000 -0.00004 -0.00004 0.06978 D14 -1.58757 -0.00001 0.00000 -0.00003 -0.00003 -1.58760 D15 2.55396 -0.00001 0.00000 -0.00003 -0.00003 2.55393 D16 0.50971 -0.00001 0.00000 -0.00003 -0.00003 0.50968 D17 1.47765 0.00000 0.00000 0.00001 0.00001 1.47766 D18 -0.66400 0.00000 0.00000 0.00001 0.00001 -0.66400 D19 -2.70826 0.00001 0.00000 0.00001 0.00001 -2.70825 D20 -0.00279 0.00000 0.00000 0.00000 0.00000 -0.00279 D21 3.13183 0.00000 0.00000 0.00001 0.00001 3.13184 D22 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00112 D23 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D24 0.00473 0.00000 0.00000 0.00000 0.00000 0.00473 D25 3.13881 0.00000 0.00000 0.00001 0.00001 3.13881 D26 -0.00874 0.00000 0.00000 0.00001 0.00001 -0.00873 D27 -3.13322 -0.00004 0.00000 -0.00009 -0.00009 -3.13330 D28 0.01510 0.00000 0.00000 0.00000 0.00000 0.01509 D29 -3.13662 0.00001 0.00000 0.00002 0.00002 -3.13661 D30 0.94554 0.00000 0.00000 -0.00001 -0.00001 0.94553 D31 3.06836 0.00000 0.00000 0.00000 0.00000 3.06837 D32 -1.09896 0.00000 0.00000 0.00000 0.00000 -1.09896 D33 3.07069 0.00000 0.00000 0.00000 0.00000 3.07070 D34 -1.08967 0.00000 0.00000 0.00001 0.00001 -1.08966 D35 1.02620 0.00000 0.00000 0.00001 0.00001 1.02620 D36 -1.11720 0.00000 0.00000 0.00000 0.00000 -1.11721 D37 1.00562 0.00000 0.00000 0.00001 0.00001 1.00563 D38 3.12148 0.00000 0.00000 0.00001 0.00001 3.12149 D39 -1.03961 -0.00001 0.00000 -0.00002 -0.00002 -1.03962 D40 1.09218 0.00000 0.00000 -0.00001 -0.00001 1.09217 D41 -3.12792 -0.00001 0.00000 -0.00002 -0.00002 -3.12794 D42 3.12996 -0.00001 0.00000 -0.00003 -0.00003 3.12994 D43 -1.02144 -0.00001 0.00000 -0.00002 -0.00002 -1.02145 D44 1.04165 -0.00001 0.00000 -0.00003 -0.00003 1.04162 D45 1.02549 -0.00001 0.00000 -0.00002 -0.00002 1.02547 D46 -3.12591 0.00000 0.00000 -0.00001 -0.00001 -3.12591 D47 -1.06282 -0.00001 0.00000 -0.00002 -0.00002 -1.06284 D48 -0.02743 -0.00002 0.00000 -0.00005 -0.00005 -0.02748 D49 -3.13795 -0.00001 0.00000 -0.00002 -0.00002 -3.13797 D50 2.04533 -0.00002 0.00000 -0.00005 -0.00005 2.04527 D51 -1.06520 -0.00001 0.00000 -0.00002 -0.00002 -1.06522 D52 -2.12914 -0.00003 0.00000 -0.00006 -0.00006 -2.12919 D53 1.04352 -0.00001 0.00000 -0.00003 -0.00003 1.04350 D54 1.00573 0.00000 0.00000 0.00000 0.00000 1.00573 D55 3.10256 0.00000 0.00000 0.00001 0.00001 3.10256 D56 -1.08949 0.00000 0.00000 0.00001 0.00001 -1.08948 D57 -1.13328 0.00000 0.00000 -0.00001 -0.00001 -1.13328 D58 0.96355 0.00000 0.00000 -0.00001 -0.00001 0.96355 D59 3.05469 0.00000 0.00000 0.00000 0.00000 3.05469 D60 3.08334 0.00000 0.00000 0.00000 0.00000 3.08334 D61 -1.10301 0.00000 0.00000 0.00000 0.00000 -1.10301 D62 0.98813 0.00000 0.00000 0.00000 0.00000 0.98813 D63 2.37665 -0.00005 0.00000 -0.00011 -0.00011 2.37654 D64 -0.78360 0.00000 0.00000 -0.00001 -0.00001 -0.78361 D65 -1.75763 -0.00005 0.00000 -0.00011 -0.00011 -1.75774 D66 1.36530 0.00000 0.00000 0.00000 0.00000 1.36530 D67 0.31680 -0.00005 0.00000 -0.00011 -0.00011 0.31669 D68 -2.84346 0.00000 0.00000 0.00000 0.00000 -2.84346 D69 -0.01436 0.00000 0.00000 -0.00001 -0.00001 -0.01437 D70 3.13822 -0.00001 0.00000 -0.00003 -0.00003 3.13820 D71 3.10532 -0.00001 0.00000 -0.00002 -0.00002 3.10530 D72 -0.02528 -0.00002 0.00000 -0.00004 -0.00004 -0.02532 D73 2.84567 -0.00006 0.00000 -0.00013 -0.00013 2.84553 D74 -0.29424 -0.00006 0.00000 -0.00013 -0.00013 -0.29438 D75 -0.30743 -0.00005 0.00000 -0.00011 -0.00011 -0.30754 D76 2.83585 -0.00005 0.00000 -0.00011 -0.00011 2.83574 D77 3.13137 0.00001 0.00000 0.00003 0.00003 3.13140 D78 -0.02870 0.00000 0.00000 0.00001 0.00001 -0.02870 D79 -0.01189 0.00001 0.00000 0.00003 0.00003 -0.01186 D80 3.11122 0.00000 0.00000 0.00001 0.00001 3.11122 D81 -3.13553 0.00000 0.00000 0.00001 0.00001 -3.13552 D82 0.00050 -0.00002 0.00000 -0.00005 -0.00005 0.00045 D83 0.00771 0.00000 0.00000 0.00001 0.00001 0.00772 D84 -3.13944 -0.00002 0.00000 -0.00005 -0.00005 -3.13949 D85 0.00780 -0.00002 0.00000 -0.00005 -0.00005 0.00775 D86 3.13949 -0.00001 0.00000 -0.00002 -0.00002 3.13947 D87 -3.11556 -0.00001 0.00000 -0.00002 -0.00002 -3.11559 D88 0.01613 0.00000 0.00000 0.00001 0.00001 0.01613 D89 3.13820 0.00002 0.00000 0.00004 0.00004 3.13824 D90 0.00057 0.00001 0.00000 0.00002 0.00002 0.00059 D91 0.00648 0.00000 0.00000 0.00001 0.00001 0.00649 D92 -3.13115 0.00000 0.00000 -0.00001 -0.00001 -3.13116 D93 3.14088 0.00000 0.00000 0.00000 0.00000 3.14087 D94 0.00156 0.00001 0.00000 0.00003 0.00003 0.00159 D95 -0.00468 0.00001 0.00000 0.00002 0.00002 -0.00467 D96 3.13918 0.00002 0.00000 0.00005 0.00005 3.13923 D97 0.00048 -0.00001 0.00000 -0.00003 -0.00003 0.00045 D98 -3.13553 0.00001 0.00000 0.00003 0.00003 -3.13551 D99 3.13979 -0.00003 0.00000 -0.00006 -0.00006 3.13973 D100 0.00378 0.00000 0.00000 0.00000 0.00000 0.00377 D101 -3.11074 0.00002 0.00000 0.00005 0.00005 -3.11069 D102 0.02548 0.00001 0.00000 0.00001 0.00001 0.02549 D103 0.00145 0.00001 0.00000 0.00002 0.00002 0.00147 D104 3.13767 -0.00001 0.00000 -0.00002 -0.00002 3.13765 D105 -0.02187 -0.00002 0.00000 -0.00004 -0.00004 -0.02191 D106 3.10952 -0.00002 0.00000 -0.00005 -0.00005 3.10948 D107 -3.13332 0.00000 0.00000 0.00000 0.00000 -3.13332 D108 -0.00192 -0.00001 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13991 -0.00001 0.00000 -0.00003 -0.00003 3.13988 D110 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 D111 0.00373 0.00000 0.00000 0.00001 0.00001 0.00374 D112 -3.13621 0.00001 0.00000 0.00002 0.00002 -3.13618 D113 -3.14095 0.00001 0.00000 0.00002 0.00002 -3.14093 D114 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00102 D116 3.14003 0.00000 0.00000 -0.00001 -0.00001 3.14002 D117 0.00057 0.00000 0.00000 0.00001 0.00001 0.00058 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14119 D119 -3.14046 0.00001 0.00000 0.00001 0.00001 -3.14045 D120 0.00015 0.00001 0.00000 0.00001 0.00001 0.00016 D121 3.13249 0.00000 0.00000 -0.00001 -0.00001 3.13248 D122 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D123 -0.00814 0.00000 0.00000 -0.00001 -0.00001 -0.00815 D124 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 Item Value Threshold Converged? Maximum Force 0.022337 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032842 0.000006 NO RMS Displacement 0.003125 0.000004 NO Predicted change in Energy=-6.486885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994349 7.920586 6.673173 2 9 0 -2.009281 10.817278 2.840436 3 9 0 2.397324 9.467648 -0.011421 4 8 0 1.073071 8.393116 4.463245 5 7 0 1.123581 11.163500 5.087143 6 7 0 2.151444 10.897008 5.924410 7 7 0 2.718166 12.531897 4.468172 8 7 0 -0.509834 7.362202 6.487268 9 7 0 3.777645 4.297559 11.974808 10 6 0 3.078675 11.742261 5.514420 11 6 0 1.482063 12.133235 4.227409 12 6 0 -0.101589 10.395627 5.143801 13 6 0 -0.064304 9.169404 4.190525 14 6 0 -1.365007 8.320129 4.371371 15 6 0 -1.374944 7.104819 3.432875 16 6 0 -1.497889 7.859945 5.799648 17 6 0 -2.210513 7.230354 8.037517 18 6 0 -0.890594 7.007707 7.765073 19 6 0 2.998295 4.752333 11.273576 20 6 0 0.110476 6.432248 8.682482 21 6 0 -0.117178 6.384142 10.063222 22 6 0 0.823785 5.830773 10.916402 23 6 0 2.018606 5.322831 10.393421 24 6 0 2.262088 5.374089 9.016638 25 6 0 1.311346 5.925604 8.172109 26 6 0 0.058677 9.654117 2.748551 27 6 0 1.181027 9.325524 1.990460 28 6 0 1.302702 9.799707 0.694454 29 6 0 0.341514 10.602303 0.102634 30 6 0 -0.783834 10.936519 0.847674 31 6 0 -0.903788 10.461346 2.142258 32 1 0 4.047315 11.795486 5.990784 33 1 0 0.819808 12.513092 3.462814 34 1 0 0.913355 7.954225 5.317687 35 1 0 -2.219695 8.958260 4.136133 36 1 0 -2.759894 7.013802 8.941468 37 1 0 -1.028219 6.796440 10.482750 38 1 0 0.641805 5.798632 11.984414 39 1 0 3.189231 4.981957 8.614582 40 1 0 1.494254 5.961747 7.104745 41 1 0 1.954954 8.704710 2.421215 42 1 0 0.471551 10.955701 -0.912964 43 1 0 -1.567640 11.561353 0.436561 44 1 0 -0.940228 11.047804 4.897934 45 1 0 -0.209943 10.060125 6.175588 46 1 0 -0.494711 6.484053 3.612453 47 1 0 -2.270737 6.502527 3.600737 48 1 0 -1.367947 7.427283 2.389305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904187 0.000000 3 F 8.726243 5.419664 0.000000 4 O 4.653060 4.243933 4.788622 0.000000 5 N 5.476251 3.870709 5.522110 2.840216 0.000000 6 N 5.991570 5.179661 6.110452 3.093116 1.352234 7 N 7.665444 5.285660 5.436848 4.453747 2.190511 8 N 2.553265 5.242640 7.424111 2.768582 4.367867 9 N 9.332392 12.626638 13.126491 8.972841 10.080929 10 C 7.268392 5.821776 6.014401 4.042794 2.083248 11 C 6.615621 3.980569 5.090259 3.769799 1.344634 12 C 4.102787 3.020360 5.803622 2.419304 1.447024 13 C 4.038348 2.884643 4.879027 1.403788 2.488255 14 C 2.848276 2.999100 5.889041 2.440900 3.845797 15 C 3.713149 3.812573 5.628156 2.951974 5.045009 16 C 1.733815 4.214769 7.178155 2.946198 4.277060 17 C 1.718212 6.317924 9.540600 4.990928 5.940583 18 C 2.539956 6.325847 8.794064 4.083798 5.338429 19 C 8.192271 11.531574 12.245264 7.958793 9.104370 20 C 3.986529 7.606009 9.488271 4.751164 6.028067 21 C 4.704381 8.683397 10.831858 6.067323 7.010214 22 C 6.078688 9.905186 11.624121 6.947732 7.906207 23 C 6.761530 10.171549 11.206412 6.744455 7.941729 24 C 6.293378 9.274609 9.913695 5.591214 7.089034 25 C 4.976522 7.961267 8.983072 4.461061 6.081762 26 C 5.265810 2.374413 3.622359 2.357815 2.980146 27 C 6.429262 3.622963 2.346722 2.644939 3.601514 28 C 7.598738 4.075528 1.344142 4.029270 4.603014 29 C 7.841656 3.614970 2.350916 4.942733 5.076603 30 C 6.922331 2.342443 3.607685 4.794721 4.654337 31 C 5.599562 1.355085 4.064862 3.684091 3.643569 32 H 8.066321 6.896662 6.645883 4.770286 3.124772 33 H 6.778297 3.356618 4.881967 4.247259 2.133571 34 H 4.136256 4.782849 5.735155 0.973759 3.224406 35 H 2.848408 2.275753 6.227242 3.356888 4.116430 36 H 2.454055 7.228584 10.619438 6.053809 6.867109 37 H 4.431957 8.691063 11.357699 6.572613 7.267326 38 H 6.777432 10.762314 12.666633 7.967768 8.751358 39 H 7.116268 9.716803 9.754817 5.774750 7.410885 40 H 4.916387 7.350868 7.984152 3.614758 5.591632 41 H 6.571879 4.511524 2.587563 2.246040 3.720754 42 H 8.875464 4.501301 2.595320 5.986008 6.039008 43 H 7.361115 2.554860 4.506132 5.764136 5.387845 44 H 4.141301 2.330089 6.143119 3.360015 2.075691 45 H 3.546566 3.864471 6.740026 2.712409 2.044611 46 H 4.204738 4.654758 5.513453 2.612720 5.166314 47 H 3.460400 4.389019 6.605332 3.936915 5.954449 48 H 4.608693 3.479496 4.909566 3.345539 5.238832 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.460276 6.420473 0.000000 9 N 9.099702 11.192694 7.608390 0.000000 10 C 1.319962 1.359458 5.745324 9.881739 0.000000 11 C 2.203665 1.320927 5.642462 11.255652 2.087684 12 C 2.436573 3.601547 3.342639 9.944724 3.473450 13 C 3.301593 4.373281 2.956266 9.954421 4.272073 14 C 4.627922 5.866912 2.475069 10.021985 5.723972 15 C 5.746639 6.875941 3.184961 10.363132 6.758211 16 C 4.749416 6.432346 1.302621 8.868734 6.008216 17 C 6.077520 8.070840 2.304987 7.743486 7.395866 18 C 5.269602 7.376271 1.379648 6.845380 6.575449 19 C 8.190711 10.339903 6.482833 1.142774 9.057230 20 C 5.630862 7.859146 2.463446 5.370701 6.858795 21 C 6.530113 8.782861 3.728032 4.814316 7.721044 22 C 7.235288 9.490701 4.872478 3.492314 8.319353 23 C 7.145709 9.357809 5.080362 2.578020 8.132495 24 C 6.330620 8.492983 4.246629 3.493794 7.313409 25 C 5.520215 7.703337 2.866915 4.815982 6.634777 26 C 4.001316 4.279205 4.422000 11.298108 4.596820 27 C 4.345945 4.333899 5.189887 11.476500 4.675465 28 C 5.410811 4.869225 6.540903 12.792394 5.491782 29 C 6.103751 5.331954 7.210173 13.874628 6.170816 30 C 5.864356 5.283677 6.682503 13.736666 6.111196 31 C 4.881488 4.776569 5.351543 12.513478 5.373288 32 H 2.099046 2.151112 6.377156 9.596884 1.080750 33 H 3.231786 2.148223 6.119391 12.194172 3.147340 34 H 3.249762 4.993406 1.934910 8.117427 4.367669 35 H 5.105246 6.104392 3.316453 10.914900 6.141910 36 H 6.950048 8.970445 3.347722 7.701853 8.257836 37 H 6.906764 9.116250 4.068499 5.618449 8.124779 38 H 8.062016 10.302525 5.830064 3.476608 9.117340 39 H 6.580415 8.626483 4.886115 3.479332 7.438074 40 H 5.116824 7.184452 2.521690 5.630356 6.201118 41 H 4.137289 4.406800 4.940678 10.677842 4.478547 42 H 7.040964 6.040555 8.284914 14.878030 6.980475 43 H 6.662540 5.963555 7.440624 14.644655 6.885174 44 H 3.261109 3.971281 4.036692 10.858466 4.124792 45 H 2.517859 4.195086 2.732374 9.096096 3.752563 46 H 5.641050 6.901539 3.005983 9.641719 6.635910 47 H 6.653316 7.873684 3.488823 10.562664 7.728726 48 H 6.076353 6.861129 4.187349 11.320519 6.939583 11 12 13 14 15 11 C 0.000000 12 C 2.523294 0.000000 13 C 3.343188 1.553625 0.000000 14 C 4.760915 2.549620 1.563906 0.000000 15 C 5.837700 3.921494 2.560141 1.535530 0.000000 16 C 5.441788 2.968075 2.521731 1.506453 2.487357 17 C 7.224285 4.779133 4.813053 3.917029 4.681524 18 C 6.664504 4.355640 4.258296 3.669432 4.360271 19 C 10.316256 8.889891 8.891548 8.911116 9.280948 20 C 7.364115 5.317482 5.263104 4.932223 5.497018 21 C 8.346638 6.347673 6.499927 6.140219 6.786962 22 C 9.213956 7.417353 7.561255 7.336561 7.903213 23 C 9.202673 7.601775 7.590162 7.529789 7.946123 24 C 8.320529 6.767693 6.565659 6.588890 6.884899 25 C 7.356935 5.581052 5.316734 5.228979 5.573782 26 C 3.218552 2.512518 1.526224 2.537705 3.003746 27 C 3.602472 3.568443 2.532885 3.627926 3.680364 28 C 4.237841 4.703600 3.806376 4.777609 4.683072 29 C 4.545148 5.064822 4.350717 5.132509 5.125342 30 C 4.241348 4.383462 3.849035 4.427155 4.659892 31 C 3.582647 3.107589 2.563054 3.125137 3.626838 32 H 3.131147 4.459864 5.200255 6.632785 7.612237 33 H 1.080500 2.856283 3.534327 4.814544 5.836716 34 H 4.356176 2.649677 1.924311 2.494060 3.083881 35 H 4.877686 2.750962 2.166391 1.092263 2.154859 36 H 8.150162 5.738083 5.872332 4.953582 5.680753 37 H 8.597220 6.505164 6.793540 6.307456 7.065129 38 H 10.050093 8.275203 8.520881 8.267023 8.882693 39 H 8.561688 7.223824 6.905975 7.063237 7.224149 40 H 6.809294 5.104048 4.605523 4.605288 4.798077 41 H 3.903940 3.808024 2.724665 3.869516 3.830317 42 H 5.369466 6.109549 5.433562 6.184124 6.093042 43 H 4.898803 5.066196 4.698264 5.101894 5.373614 44 H 2.737748 1.090460 2.189991 2.810323 4.228771 45 H 3.309996 1.090361 2.180613 2.759883 4.196848 46 H 6.016566 4.219002 2.780382 2.168997 1.091975 47 H 6.795668 4.716193 3.511186 2.172073 1.092419 48 H 5.800618 4.242874 2.824688 2.173883 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431517 0.000000 18 C 2.226659 1.366010 0.000000 19 C 7.735425 6.613950 5.702610 0.000000 20 C 3.596650 2.537704 1.474766 4.227928 0.000000 21 C 4.718307 3.033415 2.503696 3.719399 1.400208 22 C 5.974017 4.410643 3.775599 2.453385 2.420946 23 C 6.317075 5.203304 4.267372 1.435246 2.792683 24 C 5.537683 4.940502 3.764907 2.454047 2.420908 25 C 4.154762 3.758188 2.486999 3.720411 1.399735 26 C 3.866671 6.244759 5.750660 10.263765 6.752382 27 C 4.882052 7.242871 6.558204 10.506796 7.368873 28 C 6.137507 8.536090 7.911982 11.843514 8.750416 29 C 6.584823 8.991399 8.552905 12.886837 9.542355 30 C 5.873434 8.213703 7.955964 12.698349 9.081436 31 C 4.527333 6.848425 6.598776 11.454259 7.748349 32 H 6.802522 8.011864 7.103090 8.866472 7.176927 33 H 5.699499 7.616960 7.193343 11.224223 8.045170 34 H 2.460746 4.204761 3.184309 7.076135 3.779269 35 H 2.120043 4.266912 4.329015 9.790828 5.699099 36 H 3.489934 1.079741 2.208670 6.611331 2.940119 37 H 4.825254 2.750503 2.729349 4.584385 2.161070 38 H 6.861387 5.075780 4.648973 2.674523 3.403900 39 H 6.178654 5.877545 4.633606 2.675711 3.403922 40 H 3.776156 4.025510 2.686553 4.593906 2.150690 41 H 4.904035 7.146166 6.287589 9.750596 6.911560 42 H 7.649939 10.058966 9.630702 13.906041 10.614359 43 H 6.516747 8.771852 8.654546 13.588650 9.854898 44 H 3.359541 5.103287 4.954325 9.787427 6.060540 45 H 2.576999 3.934039 3.508134 8.028382 4.421389 46 H 2.771871 4.804387 4.204187 8.596088 5.106284 47 H 2.697237 4.496485 4.416072 9.470921 5.612420 48 H 3.440134 5.714105 5.413205 10.254252 6.540635 21 22 23 24 25 21 C 0.000000 22 C 1.385476 0.000000 23 C 2.407693 1.399683 0.000000 24 C 2.788629 2.426187 1.399087 0.000000 25 C 2.413969 2.788881 2.407858 1.386113 0.000000 26 C 8.014242 9.050809 9.002522 7.903326 6.699699 27 C 8.689450 9.592359 9.345204 8.133247 7.056148 28 C 10.072535 10.975884 10.706302 9.474453 8.421643 29 C 10.826661 11.829525 11.686991 10.511055 9.377020 30 C 10.300237 11.403173 11.423154 10.341675 9.118465 31 C 8.943378 10.070368 10.150193 9.119213 7.863770 32 H 7.950497 8.380374 8.086664 7.319643 6.833683 33 H 9.055792 10.010464 10.058344 9.159176 8.112587 34 H 5.103651 5.988545 5.823134 4.707273 3.524404 35 H 6.795369 8.063249 8.386488 7.533391 6.160710 36 H 2.939175 4.259422 5.272723 5.283428 4.283816 37 H 1.084430 2.133186 3.385653 3.872814 3.401615 38 H 2.147058 1.083882 2.157134 3.407822 3.872736 39 H 3.872599 3.407962 2.156578 1.083979 2.147721 40 H 3.395249 3.872391 3.390951 2.142486 1.083525 41 H 8.251002 9.039207 8.660094 7.395064 6.419536 42 H 11.904723 12.896622 12.726231 11.530716 10.418526 43 H 11.026330 12.181360 12.284925 11.250190 9.994445 44 H 7.007664 8.157887 8.469380 7.707762 6.482804 45 H 5.351182 6.436717 6.722983 6.011774 4.836805 46 H 6.462579 7.450696 7.324392 6.167428 4.936007 47 H 6.812896 7.971592 8.119773 7.152053 5.836232 48 H 7.844843 8.947844 8.942222 7.830345 6.547860 26 27 28 29 30 26 C 0.000000 27 C 1.393680 0.000000 28 C 2.405849 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442891 2.786027 2.381061 1.390393 0.000000 31 C 1.394829 2.378989 2.720754 2.393890 1.384242 32 H 5.568372 5.506261 6.290242 7.058821 7.108404 33 H 3.043555 3.529717 3.906337 3.894957 3.449088 34 H 3.196962 3.608677 4.993164 5.876742 5.635206 35 H 2.756915 4.037785 4.996046 5.052898 4.097459 36 H 7.298481 8.318138 9.606206 10.031004 9.208801 37 H 8.316580 9.132142 10.500645 11.140358 10.489741 38 H 10.025267 10.611732 11.996191 12.819600 12.347361 39 H 8.126485 8.171808 9.460345 10.590139 10.562524 40 H 5.888200 6.129357 7.473852 8.478981 8.311978 41 H 2.145784 1.081630 2.146195 3.402921 3.867553 42 H 3.907849 3.404513 2.147308 1.083162 2.162454 43 H 3.409950 3.868942 3.377688 2.162441 1.083413 44 H 2.749550 3.989910 4.925214 4.983596 4.054806 45 H 3.461442 4.470988 5.691990 6.121996 5.429925 46 H 3.331947 3.675991 4.768540 5.475224 5.249004 47 H 4.010600 4.740989 5.664569 5.989052 5.426833 48 H 2.668914 3.203071 3.953895 4.269880 3.877183 31 32 33 34 35 31 C 0.000000 32 H 6.411280 0.000000 33 H 2.987359 4.162018 0.000000 34 H 4.435202 5.003005 4.922660 0.000000 35 H 2.822484 7.124956 4.725333 3.495734 0.000000 36 H 7.846014 8.826615 8.548222 5.244896 5.211907 37 H 9.111028 8.421952 9.239850 5.638089 6.809745 38 H 10.999900 9.136924 10.850500 7.011817 8.931235 39 H 9.416342 7.351518 9.427242 4.988337 8.069942 40 H 7.115003 6.464638 7.525867 2.738793 5.620068 41 H 3.366897 5.164562 4.108195 3.168234 4.520279 42 H 3.386787 7.820043 4.657702 6.930012 6.060195 43 H 2.135443 7.901389 3.970381 6.556837 4.570351 44 H 2.817626 5.160324 2.702659 3.630729 2.565847 45 H 4.112196 4.601074 3.799550 2.536258 3.067994 46 H 4.260009 7.382261 6.172492 2.655537 3.061292 47 H 4.434857 8.581697 6.759984 3.897921 2.513936 48 H 3.079288 7.834342 5.639516 3.749323 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.328410 0.000000 38 H 4.723105 2.457559 0.000000 39 H 6.295024 4.956741 4.302570 0.000000 40 H 4.751646 4.297732 4.956254 2.472356 0.000000 41 H 8.222083 8.805065 10.080894 7.330765 5.447159 42 H 11.094622 12.223382 13.891247 11.569164 9.501009 43 H 9.717774 11.131994 13.093645 11.523728 9.230139 44 H 5.994541 7.019403 8.959623 8.225595 6.055138 45 H 4.840705 5.465607 7.254534 6.579579 4.534790 46 H 5.814644 6.898057 8.476509 6.391323 4.052763 47 H 5.387400 6.999453 8.903057 7.567168 5.171622 48 H 6.711134 8.125098 9.937692 8.093303 5.707483 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950549 2.519193 0.000000 44 H 4.472841 5.980648 4.534449 0.000000 45 H 4.540842 7.177330 6.085513 1.772351 0.000000 46 H 3.514430 6.434959 6.084114 4.762223 4.408973 47 H 4.908905 6.908285 6.008167 4.910450 4.851106 48 H 3.560127 5.170926 4.576420 4.425419 4.754868 46 47 48 46 H 0.000000 47 H 1.776162 0.000000 48 H 1.774349 1.771375 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321804 0.0730350 0.0655343 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0221163541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.9796575228 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000329 0.000269 -0.000407 Rot= 1.000000 -0.000002 0.000018 0.000011 Ang= 0.00 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3664 3503. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3633. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3664 3503. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390159 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008187 0.000074152 -0.000010197 2 9 -0.000001257 -0.000000981 -0.000001985 3 9 0.000004558 0.000006060 0.000000793 4 8 -0.000017451 -0.000024795 -0.000015758 5 7 0.000030521 -0.000047232 -0.000047117 6 7 -0.000005958 0.000010339 0.000010026 7 7 0.000001513 0.000004790 0.000004719 8 7 0.000001689 0.000047316 0.000013112 9 7 0.029597644 -0.017261505 0.026616565 10 6 0.000000167 0.000002626 0.000001977 11 6 -0.000009957 0.000017409 0.000019867 12 6 -0.000007712 0.000027452 0.000007874 13 6 0.000002435 0.000036181 0.000019049 14 6 0.000011529 0.000060585 0.000013393 15 6 0.000010894 0.000010569 -0.000007095 16 6 -0.000050960 -0.000115433 -0.000051634 17 6 0.000015358 -0.000014131 -0.000004932 18 6 -0.000023231 -0.000001214 0.000004719 19 6 -0.029021042 0.016917767 -0.026100761 20 6 0.000061040 -0.000031489 0.000058416 21 6 -0.000058710 0.000046146 -0.000134027 22 6 0.000378881 -0.000125660 -0.000169644 23 6 -0.000667754 0.000383536 -0.000605636 24 6 -0.000077885 0.000013030 0.000426936 25 6 -0.000123019 0.000073591 -0.000037738 26 6 -0.000007899 -0.000034138 -0.000010560 27 6 -0.000003276 -0.000001817 -0.000003093 28 6 -0.000002391 0.000001958 0.000001345 29 6 -0.000001233 -0.000001769 -0.000001211 30 6 0.000007908 0.000016571 0.000007141 31 6 -0.000007315 -0.000010887 -0.000003688 32 1 0.000002624 -0.000003419 -0.000001955 33 1 0.000005787 -0.000009411 -0.000008152 34 1 0.000003594 0.000011771 0.000020067 35 1 -0.000012533 -0.000012752 0.000009751 36 1 0.000000837 -0.000020617 -0.000008684 37 1 -0.000019420 0.000004192 -0.000013315 38 1 0.000001006 -0.000000515 0.000012705 39 1 -0.000003248 -0.000037786 -0.000008024 40 1 -0.000027021 -0.000019118 -0.000015951 41 1 0.000003132 0.000007307 0.000003349 42 1 0.000002018 0.000005881 0.000002275 43 1 -0.000002627 -0.000002551 -0.000000807 44 1 -0.000003168 -0.000000864 0.000009683 45 1 0.000005048 -0.000004032 -0.000000423 46 1 -0.000000725 0.000001092 -0.000000508 47 1 -0.000001492 0.000001894 0.000001225 48 1 0.000000915 -0.000000099 -0.000002092 ------------------------------------------------------------------- Cartesian Forces: Max 0.029597644 RMS 0.005064544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043386878 RMS 0.002691495 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312191 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27643 -0.00002 0.00000 -0.00002 -0.00002 3.27641 R2 3.24695 0.00004 0.00000 0.00004 0.00004 3.24699 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65277 0.00000 0.00000 0.00000 0.00000 2.65277 R6 1.84014 0.00001 0.00000 0.00001 0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46160 0.00002 0.00000 0.00002 0.00002 2.46162 R14 2.60716 0.00001 0.00000 0.00001 0.00001 2.60717 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93593 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95535 -0.00001 0.00000 -0.00001 -0.00001 2.95535 R22 2.88414 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90173 0.00000 0.00000 0.00000 0.00000 2.90173 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58139 0.00000 0.00000 0.00000 0.00000 2.58138 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78690 0.00006 0.00000 0.00007 0.00007 2.78697 R32 2.71222 0.00085 0.00000 0.00098 0.00098 2.71320 R33 2.64601 -0.00012 0.00000 -0.00013 -0.00013 2.64588 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61817 0.00015 0.00000 0.00017 0.00017 2.61834 R36 2.04928 0.00001 0.00000 0.00002 0.00002 2.04929 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04825 R39 2.64389 -0.00030 0.00000 -0.00035 -0.00035 2.64354 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04757 0.00001 0.00000 0.00001 0.00001 2.04758 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56306 -0.00001 0.00000 -0.00001 -0.00001 1.56305 A2 1.86170 -0.00001 0.00000 -0.00001 -0.00001 1.86170 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11152 0.00000 0.00000 0.00000 0.00000 2.11152 A5 2.25682 0.00000 0.00000 0.00000 0.00000 2.25682 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95816 0.00002 0.00000 0.00003 0.00003 1.95819 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12261 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90176 0.00000 0.00000 0.00000 0.00000 1.90176 A17 1.85925 0.00000 0.00000 0.00000 0.00000 1.85925 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89754 0.00000 0.00000 0.00000 0.00000 1.89754 A21 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A22 1.92953 -0.00001 0.00000 -0.00001 -0.00001 1.92953 A23 1.86909 0.00000 0.00000 0.00000 0.00000 1.86909 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90814 -0.00001 0.00000 -0.00001 -0.00001 1.90813 A26 1.92702 0.00001 0.00000 0.00001 0.00001 1.92703 A27 1.94390 0.00000 0.00000 0.00000 0.00000 1.94390 A28 1.92718 -0.00002 0.00000 -0.00002 -0.00002 1.92716 A29 1.88455 0.00000 0.00000 0.00001 0.00001 1.88456 A30 1.91466 0.00001 0.00000 0.00001 0.00001 1.91467 A31 1.90255 0.00000 0.00000 0.00000 0.00000 1.90254 A32 1.88982 0.00000 0.00000 0.00000 0.00000 1.88982 A33 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89896 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89630 0.00000 0.00000 0.00000 0.00000 1.89629 A38 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14494 0.00001 0.00000 0.00002 0.00002 2.14496 A41 2.15352 -0.00001 0.00000 -0.00001 -0.00001 2.15351 A42 1.92613 0.00002 0.00000 0.00002 0.00002 1.92615 A43 2.10973 0.00000 0.00000 0.00000 0.00000 2.10973 A44 2.24711 -0.00001 0.00000 -0.00001 -0.00001 2.24710 A45 1.99272 -0.00003 0.00000 -0.00003 -0.00003 1.99268 A46 2.08183 0.00001 0.00000 0.00001 0.00001 2.08183 A47 2.20859 0.00002 0.00000 0.00002 0.00002 2.20862 A48 2.11351 0.00004 0.00000 0.00005 0.00005 2.11357 A49 2.09068 0.00004 0.00000 0.00005 0.00005 2.09073 A50 2.07899 -0.00009 0.00000 -0.00010 -0.00010 2.07889 A51 2.10661 -0.00001 0.00000 -0.00002 -0.00002 2.10659 A52 2.10019 -0.00001 0.00000 -0.00002 -0.00002 2.10018 A53 2.07624 0.00003 0.00000 0.00003 0.00003 2.07627 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09524 -0.00005 0.00000 -0.00005 -0.00005 2.09519 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09352 0.00003 0.00000 0.00003 0.00003 2.09355 A59 2.09780 -0.00007 0.00000 -0.00008 -0.00008 2.09772 A60 2.08837 0.00009 0.00000 0.00011 0.00011 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0.00000 -0.00002 -0.00002 -0.02192 D106 3.10948 -0.00002 0.00000 -0.00002 -0.00002 3.10946 D107 -3.13332 0.00000 0.00000 0.00000 0.00000 -3.13332 D108 -0.00194 -0.00001 0.00000 -0.00001 -0.00001 -0.00194 D109 3.13988 -0.00001 0.00000 -0.00001 -0.00001 3.13987 D110 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D111 0.00374 0.00000 0.00000 0.00000 0.00000 0.00374 D112 -3.13618 0.00001 0.00000 0.00001 0.00001 -3.13617 D113 -3.14093 0.00001 0.00000 0.00001 0.00001 -3.14092 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00011 D115 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D116 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D117 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D118 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14045 0.00001 0.00000 0.00001 0.00001 -3.14044 D120 0.00016 0.00001 0.00000 0.00001 0.00001 0.00017 D121 3.13248 0.00000 0.00000 0.00000 0.00000 3.13248 D122 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D123 -0.00815 0.00000 0.00000 0.00000 0.00000 -0.00816 D124 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.043387 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.033031 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.102493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994925 7.921073 6.672556 2 9 0 -2.009371 10.817618 2.839815 3 9 0 2.397517 9.467799 -0.011518 4 8 0 1.072650 8.393244 4.462955 5 7 0 1.123303 11.163627 5.086864 6 7 0 2.151056 10.897071 5.924244 7 7 0 2.718044 12.531926 4.468072 8 7 0 -0.510458 7.362457 6.486802 9 7 0 3.795124 4.286959 11.991216 10 6 0 3.078387 11.742265 5.514357 11 6 0 1.481942 12.133341 4.227172 12 6 0 -0.101930 10.395842 5.143397 13 6 0 -0.064637 9.169618 4.190123 14 6 0 -1.365415 8.320437 4.370841 15 6 0 -1.375355 7.105139 3.432331 16 6 0 -1.498441 7.860265 5.799108 17 6 0 -2.211197 7.230801 8.036970 18 6 0 -0.891284 7.008025 7.764612 19 6 0 2.997759 4.752277 11.273724 20 6 0 0.109734 6.432515 8.682106 21 6 0 -0.117865 6.384528 10.062787 22 6 0 0.823151 5.831091 10.916013 23 6 0 2.017779 5.323012 10.393206 24 6 0 2.261189 5.374129 9.016591 25 6 0 1.310513 5.925698 8.171881 26 6 0 0.058532 9.654336 2.748166 27 6 0 1.180954 9.325691 1.990204 28 6 0 1.302821 9.799898 0.694225 29 6 0 0.341754 10.602565 0.102303 30 6 0 -0.783669 10.936827 0.847210 31 6 0 -0.903812 10.461633 2.141769 32 1 0 4.046979 11.795427 5.990828 33 1 0 0.819795 12.513239 3.462502 34 1 0 0.912812 7.954370 5.317392 35 1 0 -2.220038 8.958627 4.135535 36 1 0 -2.760639 7.014320 8.940898 37 1 0 -1.028860 6.796957 10.482308 38 1 0 0.641174 5.799065 11.984037 39 1 0 3.188291 4.981826 8.614586 40 1 0 1.493463 5.961689 7.104513 41 1 0 1.954796 8.704831 2.421046 42 1 0 0.471941 10.955982 -0.913269 43 1 0 -1.567387 11.561715 0.436012 44 1 0 -0.940499 11.048079 4.897448 45 1 0 -0.210412 10.060345 6.175172 46 1 0 -0.495179 6.484311 3.611978 47 1 0 -2.271204 6.502908 3.600110 48 1 0 -1.368244 7.427611 2.388763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904202 0.000000 3 F 8.726262 5.419665 0.000000 4 O 4.653005 4.243941 4.788617 0.000000 5 N 5.476165 3.870736 5.522043 2.840221 0.000000 6 N 5.991466 5.179689 6.110387 3.093134 1.352234 7 N 7.665359 5.285690 5.436758 4.453766 2.190512 8 N 2.553260 5.242652 7.424079 2.768521 4.367825 9 N 9.359471 12.652660 13.147625 8.997119 10.104320 10 C 7.268291 5.821806 6.014323 4.042817 2.083249 11 C 6.615546 3.980597 5.090175 3.769807 1.344633 12 C 4.102710 3.020384 5.803589 2.419305 1.447026 13 C 4.038308 2.884654 4.879027 1.403786 2.488256 14 C 2.848278 2.999106 5.889072 2.440891 3.845795 15 C 3.713195 3.812552 5.628217 2.951971 5.045007 16 C 1.733804 4.214783 7.178163 2.946163 4.277035 17 C 1.718235 6.317944 9.540575 4.990843 5.940466 18 C 2.539990 6.325879 8.794027 4.083725 5.338345 19 C 8.192941 11.532153 12.245535 7.959225 9.104737 20 C 3.986603 7.606057 9.488204 4.751095 6.027978 21 C 4.704479 8.683399 10.831682 6.067157 7.010001 22 C 6.078870 9.905231 11.623907 6.947577 7.906011 23 C 6.761684 10.171644 11.206326 6.744439 7.941671 24 C 6.293501 9.274795 9.913802 5.591357 7.089135 25 C 4.976575 7.961372 8.983100 4.461109 6.081800 26 C 5.265799 2.374415 3.622362 2.357815 2.980135 27 C 6.429256 3.622963 2.346724 2.644936 3.601477 28 C 7.598753 4.075528 1.344144 4.029266 4.602963 29 C 7.841686 3.614969 2.350917 4.942731 5.076559 30 C 6.922361 2.342441 3.607686 4.794721 4.654315 31 C 5.599574 1.355085 4.064864 3.684093 3.643567 32 H 8.066213 6.896692 6.645805 4.770312 3.124772 33 H 6.778239 3.356643 4.881877 4.247258 2.133570 34 H 4.136180 4.782858 5.735164 0.973766 3.224404 35 H 2.848411 2.275768 6.227288 3.356883 4.116428 36 H 2.454072 7.228603 10.619410 6.053718 6.866974 37 H 4.432072 8.691077 11.357546 6.572449 7.267079 38 H 6.777608 10.762345 12.666400 7.967597 8.751113 39 H 7.116377 9.717003 9.754945 5.774924 7.411050 40 H 4.916442 7.351024 7.984236 3.614882 5.591788 41 H 6.571861 4.511525 2.587565 2.246032 3.720705 42 H 8.875505 4.501299 2.595320 5.986006 6.038956 43 H 7.361156 2.554858 4.506133 5.764138 5.387830 44 H 4.141237 2.330119 6.143092 3.360015 2.075694 45 H 3.546462 3.864495 6.739995 2.712409 2.044613 46 H 4.204777 4.654736 5.513494 2.612714 5.166311 47 H 3.460475 4.389001 6.605407 3.936907 5.954446 48 H 4.608739 3.479460 4.909652 3.345548 5.238834 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.460227 6.420429 0.000000 9 N 9.121660 11.213263 7.635136 0.000000 10 C 1.319963 1.359457 5.745274 9.901768 0.000000 11 C 2.203663 1.320928 5.642422 11.278161 2.087684 12 C 2.436575 3.601551 3.342612 9.969860 3.473454 13 C 3.301600 4.373292 2.956234 9.979738 4.272084 14 C 4.627923 5.866918 2.475069 10.048394 5.723977 15 C 5.746648 6.875950 3.184973 10.388961 6.758224 16 C 4.749387 6.432325 1.302631 8.895648 6.008191 17 C 6.077368 8.070711 2.304966 7.770339 7.395714 18 C 5.269485 7.376171 1.379656 6.872467 6.575330 19 C 8.190991 10.340120 6.483460 1.169233 9.057414 20 C 5.630725 7.859019 2.463492 5.397751 6.858643 21 C 6.529824 8.782581 3.728022 4.840466 7.720725 22 C 7.235001 9.490403 4.872525 3.517532 8.319012 23 C 7.145594 9.357671 5.080483 2.604995 8.132334 24 C 6.330690 8.493044 4.246799 3.518990 7.313455 25 C 5.520230 7.703350 2.867002 4.842115 6.634777 26 C 4.001315 4.279206 4.421975 11.322757 4.596823 27 C 4.345918 4.333868 5.189851 11.499693 4.675439 28 C 5.410767 4.869164 6.540875 12.815073 5.491731 29 C 6.103712 5.331897 7.210158 13.898161 6.170770 30 C 5.864339 5.283652 6.682497 13.761358 6.111176 31 C 4.881491 4.776572 5.351536 12.538669 5.373294 32 H 2.099047 2.151112 6.377103 9.614842 1.080750 33 H 3.231784 2.148224 6.119356 12.217333 3.147339 34 H 3.249771 4.993418 1.934832 8.142331 4.367684 35 H 5.105244 6.104400 3.316457 10.941590 6.141914 36 H 6.949871 8.970290 3.347701 7.727934 8.257655 37 H 6.906428 9.115931 4.068489 5.643378 8.124413 38 H 8.061669 10.302162 5.830098 3.497701 9.116929 39 H 6.580571 8.626628 4.886267 3.500388 7.438215 40 H 5.116977 7.184597 2.521788 5.655283 6.201261 41 H 4.137250 4.406758 4.940629 10.700119 4.478509 42 H 7.040915 6.040481 8.284901 14.901180 6.980414 43 H 6.662527 5.963534 7.440627 14.669743 6.885158 44 H 3.261108 3.971284 4.036681 10.883952 4.124792 45 H 2.517858 4.195087 2.732351 9.121550 3.752563 46 H 5.641063 6.901546 3.005991 9.666782 6.635925 47 H 6.653320 7.873691 3.488846 10.588741 7.728734 48 H 6.076369 6.861145 4.187358 11.345976 6.939605 11 12 13 14 15 11 C 0.000000 12 C 2.523296 0.000000 13 C 3.343192 1.553624 0.000000 14 C 4.760916 2.549616 1.563903 0.000000 15 C 5.837700 3.921490 2.560138 1.535529 0.000000 16 C 5.441768 2.968054 2.521712 1.506452 2.487368 17 C 7.224177 4.779044 4.813000 3.917034 4.681573 18 C 6.664424 4.355588 4.258263 3.669456 4.360324 19 C 10.316575 8.890377 8.892051 8.911725 9.281570 20 C 7.364022 5.317445 5.263084 4.932273 5.497095 21 C 8.346415 6.347543 6.499827 6.140226 6.787011 22 C 9.213737 7.417265 7.561185 7.336616 7.903298 23 C 9.202591 7.601793 7.590195 7.529902 7.946264 24 C 8.320620 6.767833 6.565820 6.589080 6.885115 25 C 7.356967 5.581120 5.316808 5.229079 5.573895 26 C 3.218543 2.512511 1.526225 2.537713 3.003751 27 C 3.602432 3.568422 2.532883 3.627942 3.680394 28 C 4.237778 4.703574 3.806376 4.777635 4.683116 29 C 4.545091 5.064801 4.350719 5.132538 5.125381 30 C 4.241318 4.383453 3.849040 4.427178 4.659912 31 C 3.582644 3.107590 2.563059 3.125150 3.626838 32 H 3.131147 4.459868 5.200268 6.632791 7.612254 33 H 1.080500 2.856284 3.534325 4.814542 5.836706 34 H 4.356179 2.649671 1.924310 2.494049 3.083887 35 H 4.877691 2.750956 2.166392 1.092263 2.154856 36 H 8.150036 5.737982 5.872273 4.953585 5.680807 37 H 8.596968 6.505009 6.793441 6.307479 7.065212 38 H 10.049821 8.275078 8.520792 8.267071 8.882787 39 H 8.561846 7.224006 6.906157 7.063422 7.224340 40 H 6.809443 5.104210 4.605665 4.605414 4.798179 41 H 3.903891 3.807996 2.724659 3.869530 3.830355 42 H 5.369396 6.109525 5.433565 6.184157 6.093089 43 H 4.898781 5.066192 4.698270 5.101917 5.373628 44 H 2.737751 1.090460 2.189991 2.810320 4.228764 45 H 3.309997 1.090361 2.180611 2.759877 4.196846 46 H 6.016562 4.219000 2.780376 2.168996 1.091976 47 H 6.795667 4.716187 3.511182 2.172071 1.092418 48 H 5.800622 4.242872 2.824692 2.173886 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431517 0.000000 18 C 2.226693 1.366008 0.000000 19 C 7.736074 6.614597 5.703238 0.000000 20 C 3.596718 2.537751 1.474803 4.228519 0.000000 21 C 4.718343 3.033505 2.503704 3.719909 1.400137 22 C 5.974115 4.410821 3.775684 2.453715 2.420953 23 C 6.317214 5.203436 4.267485 1.435762 2.792758 24 C 5.537860 4.940559 3.764991 2.454361 2.420913 25 C 4.154856 3.758183 2.487009 3.720907 1.399666 26 C 3.866665 6.244729 5.750639 10.264228 6.752363 27 C 4.882046 7.242833 6.558166 10.507171 7.368822 28 C 6.137514 8.536070 7.911955 11.843864 8.750370 29 C 6.584839 8.991400 8.552899 12.887237 9.542335 30 C 5.873451 8.213715 7.955974 12.698821 9.081443 31 C 4.527342 6.848425 6.598783 11.454764 7.748360 32 H 6.802495 8.011696 7.102955 8.866557 7.176748 33 H 5.699483 7.616878 7.193283 11.224582 8.045102 34 H 2.460700 4.204651 3.184214 7.076602 3.779190 35 H 2.120042 4.266926 4.329046 9.791453 5.699157 36 H 3.489930 1.079738 2.208658 6.611964 2.940154 37 H 4.825298 2.750604 2.729349 4.584836 2.161004 38 H 6.861476 5.075946 4.649039 2.674659 3.403885 39 H 6.178817 5.877585 4.633667 2.675820 3.403905 40 H 3.776263 4.025497 2.686554 4.594334 2.150624 41 H 4.904023 7.146109 6.287529 9.750916 6.911480 42 H 7.649959 10.058976 9.630700 13.906421 10.614339 43 H 6.516769 8.771880 8.654571 13.589151 9.854923 44 H 3.359531 5.103223 4.954300 9.787947 6.060533 45 H 2.576973 3.933923 3.508071 8.028897 4.421353 46 H 2.771880 4.804427 4.204230 8.596680 5.106349 47 H 2.697253 4.496572 4.416153 9.471591 5.612531 48 H 3.440144 5.714153 5.413253 10.254850 6.540704 21 22 23 24 25 21 C 0.000000 22 C 1.385567 0.000000 23 C 2.407690 1.399503 0.000000 24 C 2.788428 2.425813 1.398903 0.000000 25 C 2.413776 2.788679 2.407849 1.386199 0.000000 26 C 8.014141 9.050722 9.002536 7.903482 6.699768 27 C 8.689302 9.592200 9.345167 8.133379 7.056194 28 C 10.072392 10.975722 10.706255 9.474581 8.421688 29 C 10.826557 11.829413 11.686976 10.511199 9.377082 30 C 10.300175 11.403123 11.423181 10.341835 9.118543 31 C 8.943324 10.070337 10.150238 9.119381 7.863854 32 H 7.950133 8.379966 8.086454 7.319656 6.833664 33 H 9.055610 10.010291 10.058289 9.159280 8.112629 34 H 5.103477 5.988398 5.823133 4.707423 3.524455 35 H 6.795399 8.063335 8.386611 7.533574 6.160807 36 H 2.939307 4.259654 5.272855 5.283437 4.283778 37 H 1.084439 2.133293 3.385626 3.872620 3.401445 38 H 2.147116 1.083890 2.156945 3.407456 3.872542 39 H 3.872406 3.407595 2.156384 1.083987 2.147774 40 H 3.395078 3.872196 3.390916 2.142585 1.083531 41 H 8.250815 9.038997 8.660023 7.395179 6.419563 42 H 11.904616 12.896502 12.726207 11.530855 10.418586 43 H 11.026296 12.181344 12.284972 11.250358 9.994532 44 H 7.007580 8.157852 8.469425 7.707909 6.482882 45 H 5.351051 6.436646 6.723018 6.011913 4.836876 46 H 6.462605 7.450746 7.324522 6.167650 4.936120 47 H 6.813009 7.971751 8.119956 7.152272 5.836348 48 H 7.844879 8.947909 8.942349 7.830560 6.547972 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405851 1.385383 0.000000 29 C 2.824879 2.428751 1.385025 0.000000 30 C 2.442892 2.786026 2.381061 1.390393 0.000000 31 C 1.394831 2.378989 2.720755 2.393891 1.384242 32 H 5.568378 5.506240 6.290194 7.058777 7.108386 33 H 3.043538 3.529668 3.906263 3.894886 3.449047 34 H 3.196968 3.608684 4.993171 5.876750 5.635213 35 H 2.756934 4.037813 4.996087 5.052946 4.097501 36 H 7.298447 8.318097 9.606184 10.031006 9.208814 37 H 8.316489 9.132010 10.500522 11.140275 10.489698 38 H 10.025163 10.611557 11.996012 12.819472 12.347295 39 H 8.126661 8.171964 9.460493 10.590299 10.562700 40 H 5.888330 6.129464 7.473954 8.479098 8.312110 41 H 2.145783 1.081630 2.146196 3.402920 3.867552 42 H 3.907851 3.404513 2.147307 1.083162 2.162455 43 H 3.409951 3.868941 3.377687 2.162441 1.083413 44 H 2.749544 3.989893 4.925193 4.983579 4.054800 45 H 3.461437 4.470970 5.691967 6.121979 5.429920 46 H 3.331941 3.676005 4.768564 5.475243 5.249007 47 H 4.010609 4.741023 5.664624 5.989106 5.426865 48 H 2.668927 3.203119 3.953960 4.269932 3.877205 31 32 33 34 35 31 C 0.000000 32 H 6.411287 0.000000 33 H 2.987348 4.162018 0.000000 34 H 4.435209 5.003023 4.922657 0.000000 35 H 2.822513 7.124960 4.725339 3.495722 0.000000 36 H 7.846013 8.826412 8.548125 5.244781 5.211918 37 H 9.110987 8.421534 9.239647 5.637912 6.809791 38 H 10.999853 9.136434 10.850281 7.011653 8.931314 39 H 9.416525 7.351640 9.427403 4.988518 8.070122 40 H 7.115143 6.464769 7.526013 2.738929 5.620193 41 H 3.366896 5.164529 4.108142 3.168240 4.520302 42 H 3.386788 7.819982 4.657620 6.930021 6.060248 43 H 2.135444 7.901374 3.970350 6.556844 4.570393 44 H 2.817629 5.160324 2.702665 3.630723 2.565841 45 H 4.112199 4.601073 3.799552 2.536247 3.067980 46 H 4.259998 7.382281 6.172477 2.655551 3.061290 47 H 4.434865 8.581709 6.759978 3.897917 2.513933 48 H 3.079285 7.834369 5.639508 3.749342 2.474020 36 37 38 39 40 36 H 0.000000 37 H 2.328573 0.000000 38 H 4.723333 2.457640 0.000000 39 H 6.295019 4.956556 4.302195 0.000000 40 H 4.751602 4.297590 4.956066 2.472426 0.000000 41 H 8.222020 8.804893 10.080669 7.330908 5.447249 42 H 11.094633 12.223301 13.891110 11.569318 9.501122 43 H 9.717805 11.131981 13.093616 11.523909 9.230277 44 H 5.994465 7.019296 8.959553 8.225779 6.055301 45 H 4.840575 5.465435 7.254421 6.579763 4.534958 46 H 5.814688 6.898115 8.476569 6.391517 4.052855 47 H 5.387495 6.999610 8.903234 7.567347 5.171700 48 H 6.711188 8.125170 9.937767 8.093500 5.707591 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950548 2.519193 0.000000 44 H 4.472819 5.980627 4.534448 0.000000 45 H 4.540816 7.177310 6.085512 1.772350 0.000000 46 H 3.514457 6.434985 6.084113 4.762218 4.408976 47 H 4.908944 6.908351 6.008195 4.910443 4.851100 48 H 3.560187 5.170987 4.576431 4.425411 4.754867 46 47 48 46 H 0.000000 47 H 1.776162 0.000000 48 H 1.774349 1.771376 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320338 0.0729837 0.0654834 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.1460972978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1036484595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000667 -0.000231 0.000347 Rot= 1.000000 0.000000 -0.000014 -0.000019 Ang= 0.00 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 6.55D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1329 707. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2778 368. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438127 A.U. after 11 cycles NFock= 11 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 0.000017006 0.000048513 0.000035188 2 9 -0.000001719 -0.000002340 0.000000271 3 9 0.000001351 0.000006484 0.000003008 4 8 -0.000021594 -0.000031188 -0.000005328 5 7 0.000027932 -0.000048828 -0.000046043 6 7 -0.000004931 0.000008710 0.000011592 7 7 -0.000001879 0.000003028 0.000004449 8 7 0.000014406 0.000030964 0.000014630 9 7 -0.015236087 0.008884497 -0.013706145 10 6 0.000000015 0.000001704 0.000002870 11 6 -0.000008611 0.000020344 0.000017419 12 6 -0.000004742 0.000029877 0.000007563 13 6 0.000006940 0.000042186 0.000016883 14 6 0.000010611 0.000064302 0.000009524 15 6 0.000009675 0.000004692 -0.000004030 16 6 -0.000013593 -0.000126783 -0.000038275 17 6 -0.000013284 -0.000002926 -0.000000157 18 6 0.000014422 0.000000043 -0.000008285 19 6 0.014938055 -0.008717916 0.013435438 20 6 -0.000035791 0.000015439 -0.000023383 21 6 0.000030073 -0.000023279 0.000069512 22 6 -0.000171869 0.000106058 0.000091579 23 6 0.000339180 -0.000206148 0.000309198 24 6 0.000057017 0.000027242 -0.000216923 25 6 0.000072455 -0.000022058 0.000019323 26 6 -0.000010484 -0.000035081 -0.000012940 27 6 -0.000002182 -0.000002231 -0.000001674 28 6 0.000001071 0.000001243 -0.000000093 29 6 -0.000002369 -0.000001437 -0.000000563 30 6 0.000008685 0.000015967 0.000006817 31 6 -0.000006972 -0.000010609 -0.000004171 32 1 0.000002396 -0.000003450 -0.000001892 33 1 0.000005925 -0.000009067 -0.000008032 34 1 0.000013112 0.000019476 0.000005991 35 1 -0.000012909 -0.000012542 0.000010734 36 1 -0.000004997 -0.000019001 -0.000004872 37 1 0.000005958 -0.000010450 0.000004718 38 1 0.000001886 0.000001714 -0.000007097 39 1 -0.000021579 -0.000030016 -0.000003665 40 1 -0.000006382 -0.000029165 0.000001887 41 1 0.000003572 0.000007171 0.000002450 42 1 0.000001919 0.000005760 0.000002443 43 1 -0.000002545 -0.000002545 -0.000000645 44 1 -0.000003192 -0.000001030 0.000009431 45 1 0.000005894 -0.000001624 0.000000768 46 1 -0.000000951 0.000001338 -0.000000896 47 1 -0.000001332 0.000001211 -0.000000050 48 1 0.000000437 0.000001751 0.000001472 ------------------------------------------------------------------- Cartesian Forces: Max 0.015236087 RMS 0.002607418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022336718 RMS 0.001385684 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312477 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27641 0.00001 0.00000 0.00002 0.00002 3.27644 R2 3.24699 -0.00002 0.00000 -0.00004 -0.00004 3.24695 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65277 0.00000 0.00000 0.00000 0.00000 2.65277 R6 1.84015 -0.00001 0.00000 -0.00001 -0.00001 1.84014 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46162 -0.00001 0.00000 -0.00002 -0.00002 2.46160 R14 2.60717 -0.00001 0.00000 -0.00002 -0.00002 2.60716 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95535 0.00000 0.00000 0.00001 0.00001 2.95536 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90173 0.00000 0.00000 0.00000 0.00000 2.90173 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58138 0.00000 0.00000 0.00000 0.00000 2.58138 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78697 -0.00003 0.00000 -0.00007 -0.00007 2.78690 R32 2.71320 -0.00044 0.00000 -0.00098 -0.00098 2.71222 R33 2.64588 0.00006 0.00000 0.00013 0.00013 2.64601 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61834 -0.00008 0.00000 -0.00017 -0.00017 2.61817 R36 2.04929 -0.00001 0.00000 -0.00001 -0.00001 2.04928 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64354 0.00016 0.00000 0.00035 0.00035 2.64389 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04758 0.00000 0.00000 -0.00001 -0.00001 2.04757 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56305 0.00000 0.00000 0.00001 0.00001 1.56306 A2 1.86170 0.00001 0.00000 0.00001 0.00001 1.86171 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11152 0.00000 0.00000 0.00000 0.00000 2.11152 A5 2.25682 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95819 -0.00001 0.00000 -0.00003 -0.00003 1.95816 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12261 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90176 0.00000 0.00000 0.00000 0.00000 1.90177 A17 1.85925 0.00000 0.00000 0.00000 0.00000 1.85925 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89754 0.00000 0.00000 0.00000 0.00000 1.89753 A21 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A22 1.92953 0.00000 0.00000 0.00001 0.00001 1.92953 A23 1.86909 0.00000 0.00000 0.00000 0.00000 1.86909 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90813 0.00000 0.00000 -0.00001 -0.00001 1.90812 A26 1.92703 0.00000 0.00000 0.00000 0.00000 1.92703 A27 1.94390 0.00000 0.00000 0.00000 0.00000 1.94389 A28 1.92716 0.00000 0.00000 0.00001 0.00001 1.92717 A29 1.88456 0.00000 0.00000 -0.00001 -0.00001 1.88455 A30 1.91467 0.00000 0.00000 0.00000 0.00000 1.91468 A31 1.90254 0.00000 0.00000 0.00001 0.00001 1.90255 A32 1.88982 0.00000 0.00000 -0.00001 -0.00001 1.88981 A33 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89629 0.00000 0.00000 0.00000 0.00000 1.89629 A38 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 -0.00001 0.00000 -0.00002 -0.00002 2.14495 A41 2.15351 0.00001 0.00000 0.00001 0.00001 2.15352 A42 1.92615 -0.00001 0.00000 -0.00002 -0.00002 1.92613 A43 2.10973 0.00001 0.00000 0.00001 0.00001 2.10974 A44 2.24710 0.00000 0.00000 0.00001 0.00001 2.24711 A45 1.99268 0.00002 0.00000 0.00004 0.00004 1.99272 A46 2.08183 -0.00001 0.00000 -0.00001 -0.00001 2.08182 A47 2.20862 -0.00001 0.00000 -0.00002 -0.00002 2.20859 A48 2.11357 -0.00002 0.00000 -0.00005 -0.00005 2.11352 A49 2.09073 -0.00003 0.00000 -0.00006 -0.00006 2.09067 A50 2.07889 0.00005 0.00000 0.00011 0.00011 2.07900 A51 2.10659 0.00001 0.00000 0.00001 0.00001 2.10661 A52 2.10018 0.00001 0.00000 0.00001 0.00001 2.10019 A53 2.07627 -0.00001 0.00000 -0.00003 -0.00003 2.07624 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09519 0.00002 0.00000 0.00006 0.00006 2.09524 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09355 -0.00002 0.00000 -0.00003 -0.00003 2.09351 A59 2.09772 0.00004 0.00000 0.00009 0.00009 2.09781 A60 2.08848 -0.00005 0.00000 -0.00011 -0.00011 2.08837 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09973 A63 2.10634 0.00001 0.00000 0.00001 0.00001 2.10635 A64 2.08509 0.00001 0.00000 0.00001 0.00001 2.08510 A65 2.09174 -0.00001 0.00000 -0.00002 -0.00002 2.09172 A66 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08854 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14104 -0.00001 0.00000 -0.00002 -0.00002 3.14102 A85 3.14237 0.00001 0.00000 0.00001 0.00001 3.14238 D1 0.00055 0.00000 0.00000 -0.00001 -0.00001 0.00054 D2 3.12528 0.00004 0.00000 0.00008 0.00008 3.12536 D3 0.00775 0.00000 0.00000 0.00001 0.00001 0.00776 D4 -3.11391 0.00001 0.00000 0.00002 0.00002 -3.11389 D5 1.25146 -0.00001 0.00000 -0.00003 -0.00003 1.25144 D6 -0.86278 -0.00001 0.00000 -0.00003 -0.00003 -0.86282 D7 -2.96291 -0.00002 0.00000 -0.00004 -0.00004 -2.96294 D8 0.00562 0.00000 0.00000 0.00000 0.00000 0.00561 D9 3.08455 0.00001 0.00000 0.00003 0.00003 3.08458 D10 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00684 D11 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14128 D12 -3.07900 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0.00000 0.94553 D31 3.06837 0.00000 0.00000 0.00000 0.00000 3.06837 D32 -1.09895 0.00000 0.00000 0.00000 0.00000 -1.09895 D33 3.07070 0.00000 0.00000 0.00000 0.00000 3.07070 D34 -1.08966 0.00000 0.00000 0.00001 0.00001 -1.08965 D35 1.02621 0.00000 0.00000 0.00001 0.00001 1.02622 D36 -1.11720 0.00000 0.00000 0.00000 0.00000 -1.11720 D37 1.00563 0.00000 0.00000 0.00001 0.00001 1.00563 D38 3.12149 0.00000 0.00000 0.00001 0.00001 3.12150 D39 -1.03964 -0.00001 0.00000 -0.00002 -0.00002 -1.03965 D40 1.09217 0.00000 0.00000 -0.00001 -0.00001 1.09216 D41 -3.12795 -0.00001 0.00000 -0.00002 -0.00002 -3.12797 D42 3.12992 -0.00001 0.00000 -0.00002 -0.00002 3.12990 D43 -1.02146 -0.00001 0.00000 -0.00002 -0.00002 -1.02148 D44 1.04161 -0.00001 0.00000 -0.00003 -0.00003 1.04158 D45 1.02547 -0.00001 0.00000 -0.00001 -0.00001 1.02545 D46 -3.12592 0.00000 0.00000 -0.00001 -0.00001 -3.12593 D47 -1.06285 -0.00001 0.00000 -0.00002 -0.00002 -1.06287 D48 -0.02751 -0.00002 0.00000 -0.00005 -0.00005 -0.02756 D49 -3.13798 -0.00001 0.00000 -0.00002 -0.00002 -3.13800 D50 2.04525 -0.00002 0.00000 -0.00005 -0.00005 2.04519 D51 -1.06523 -0.00001 0.00000 -0.00002 -0.00002 -1.06525 D52 -2.12922 -0.00003 0.00000 -0.00006 -0.00006 -2.12928 D53 1.04349 -0.00001 0.00000 -0.00002 -0.00002 1.04346 D54 1.00572 0.00000 0.00000 0.00000 0.00000 1.00573 D55 3.10256 0.00000 0.00000 0.00001 0.00001 3.10256 D56 -1.08948 0.00000 0.00000 0.00001 0.00001 -1.08948 D57 -1.13328 0.00000 0.00000 -0.00001 -0.00001 -1.13328 D58 0.96356 0.00000 0.00000 -0.00001 -0.00001 0.96355 D59 3.05470 0.00000 0.00000 0.00000 0.00000 3.05470 D60 3.08334 0.00000 0.00000 0.00000 0.00000 3.08334 D61 -1.10302 0.00000 0.00000 0.00000 0.00000 -1.10301 D62 0.98813 0.00000 0.00000 0.00000 0.00000 0.98813 D63 2.37648 -0.00005 0.00000 -0.00011 -0.00011 2.37637 D64 -0.78361 0.00000 0.00000 -0.00001 -0.00001 -0.78361 D65 -1.75780 -0.00005 0.00000 -0.00011 -0.00011 -1.75791 D66 1.36530 0.00000 0.00000 -0.00001 -0.00001 1.36529 D67 0.31664 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-0.00004 -0.00004 0.00769 D86 3.13946 -0.00001 0.00000 -0.00001 -0.00001 3.13945 D87 -3.11559 -0.00001 0.00000 -0.00002 -0.00002 -3.11561 D88 0.01614 0.00000 0.00000 0.00001 0.00001 0.01614 D89 3.13825 0.00002 0.00000 0.00004 0.00004 3.13829 D90 0.00060 0.00001 0.00000 0.00002 0.00002 0.00062 D91 0.00649 0.00000 0.00000 0.00001 0.00001 0.00650 D92 -3.13116 0.00000 0.00000 -0.00001 -0.00001 -3.13116 D93 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D94 0.00161 0.00001 0.00000 0.00003 0.00003 0.00163 D95 -0.00466 0.00001 0.00000 0.00002 0.00002 -0.00464 D96 3.13925 0.00002 0.00000 0.00004 0.00004 3.13930 D97 0.00043 -0.00001 0.00000 -0.00003 -0.00003 0.00040 D98 -3.13550 0.00001 0.00000 0.00002 0.00002 -3.13547 D99 3.13970 -0.00003 0.00000 -0.00006 -0.00006 3.13964 D100 0.00377 0.00000 0.00000 -0.00001 -0.00001 0.00377 D101 -3.11067 0.00002 0.00000 0.00005 0.00005 -3.11062 D102 0.02550 0.00001 0.00000 0.00001 0.00001 0.02551 D103 0.00148 0.00001 0.00000 0.00002 0.00002 0.00149 D104 3.13764 -0.00001 0.00000 -0.00002 -0.00002 3.13763 D105 -0.02192 -0.00002 0.00000 -0.00003 -0.00003 -0.02196 D106 3.10946 -0.00002 0.00000 -0.00004 -0.00004 3.10941 D107 -3.13332 0.00000 0.00000 0.00000 0.00000 -3.13333 D108 -0.00194 -0.00001 0.00000 -0.00001 -0.00001 -0.00196 D109 3.13987 -0.00001 0.00000 -0.00003 -0.00003 3.13984 D110 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D111 0.00374 0.00000 0.00000 0.00001 0.00001 0.00375 D112 -3.13617 0.00001 0.00000 0.00002 0.00002 -3.13615 D113 -3.14092 0.00001 0.00000 0.00001 0.00001 -3.14091 D114 0.00011 0.00000 0.00000 0.00001 0.00001 0.00011 D115 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D116 3.14002 0.00000 0.00000 -0.00001 -0.00001 3.14001 D117 0.00058 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14044 0.00001 0.00000 0.00001 0.00001 -3.14043 D120 0.00017 0.00001 0.00000 0.00001 0.00001 0.00018 D121 3.13248 0.00000 0.00000 -0.00001 -0.00001 3.13247 D122 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D123 -0.00816 0.00000 0.00000 -0.00001 -0.00001 -0.00816 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.022337 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032851 0.000006 NO RMS Displacement 0.003125 0.000004 NO Predicted change in Energy=-6.481538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994337 7.920649 6.673192 2 9 0 -2.009362 10.817115 2.840368 3 9 0 2.397531 9.467944 -0.011260 4 8 0 1.073022 8.393031 4.463231 5 7 0 1.123507 11.163411 5.087170 6 7 0 2.151337 10.896943 5.924486 7 7 0 2.718079 12.531866 4.468294 8 7 0 -0.509878 7.362050 6.487192 9 7 0 3.777740 4.297684 11.974758 10 6 0 3.078562 11.742228 5.514549 11 6 0 1.482001 12.133170 4.227466 12 6 0 -0.101659 10.395531 5.143797 13 6 0 -0.064349 9.169319 4.190507 14 6 0 -1.365053 8.320036 4.371321 15 6 0 -1.374986 7.104767 3.432774 16 6 0 -1.497932 7.859814 5.799586 17 6 0 -2.210487 7.230440 8.037540 18 6 0 -0.890600 7.007675 7.765041 19 6 0 2.998372 4.752435 11.273531 20 6 0 0.110488 6.432246 8.682449 21 6 0 -0.116996 6.384485 10.063227 22 6 0 0.824010 5.831192 10.916411 23 6 0 2.018665 5.322911 10.393382 24 6 0 2.261959 5.373787 9.016550 25 6 0 1.311205 5.925288 8.172026 26 6 0 0.058666 9.654072 2.748550 27 6 0 1.181081 9.325581 1.990510 28 6 0 1.302827 9.799869 0.694549 29 6 0 0.341639 10.602458 0.102718 30 6 0 -0.783783 10.936555 0.847699 31 6 0 -0.903804 10.461285 2.142241 32 1 0 4.047180 11.795473 5.990957 33 1 0 0.819773 12.513009 3.462838 34 1 0 0.913315 7.954151 5.317682 35 1 0 -2.219741 8.958176 4.136113 36 1 0 -2.759835 7.013971 8.941530 37 1 0 -1.027917 6.797024 10.482779 38 1 0 0.642175 5.799337 11.984457 39 1 0 3.188948 4.981336 8.614451 40 1 0 1.493947 5.961108 7.104622 41 1 0 1.955025 8.704804 2.421287 42 1 0 0.471737 10.955948 -0.912841 43 1 0 -1.567595 11.561373 0.436573 44 1 0 -0.940303 11.047703 4.897927 45 1 0 -0.210026 10.060019 6.175579 46 1 0 -0.494749 6.483998 3.612326 47 1 0 -2.270777 6.502464 3.600608 48 1 0 -1.367986 7.427274 2.389217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904103 0.000000 3 F 8.726297 5.419664 0.000000 4 O 4.653008 4.243932 4.788615 0.000000 5 N 5.476095 3.870777 5.521932 2.840221 0.000000 6 N 5.991398 5.179727 6.110297 3.093155 1.352234 7 N 7.665285 5.285756 5.436614 4.453784 2.190510 8 N 2.553266 5.242639 7.424130 2.768559 4.367878 9 N 9.332390 12.626584 13.126355 8.972759 10.080775 10 C 7.268220 5.821860 6.014211 4.042843 2.083248 11 C 6.615474 3.980660 5.090032 3.769813 1.344633 12 C 4.102642 3.020405 5.803532 2.419309 1.447024 13 C 4.038283 2.884646 4.879025 1.403786 2.488255 14 C 2.848278 2.999059 5.889121 2.440899 3.845798 15 C 3.713256 3.812467 5.628309 2.951984 5.045007 16 C 1.733816 4.214755 7.178206 2.946179 4.277059 17 C 1.718213 6.317855 9.540621 4.990866 5.940410 18 C 2.539954 6.325810 8.794065 4.083745 5.338330 19 C 8.192268 11.531521 12.245144 7.958712 9.104219 20 C 3.986526 7.605968 9.488235 4.751100 6.027949 21 C 4.704384 8.683258 10.831706 6.067154 7.009860 22 C 6.078693 9.905045 11.623938 6.947559 7.905841 23 C 6.761527 10.171494 11.206311 6.744373 7.941576 24 C 6.293368 9.274656 9.913721 5.591254 7.089136 25 C 4.976511 7.961327 8.983134 4.461127 6.081900 26 C 5.265776 2.374413 3.622359 2.357812 2.980124 27 C 6.429266 3.622963 2.346722 2.644933 3.601421 28 C 7.598767 4.075528 1.344142 4.029264 4.602882 29 C 7.841681 3.614970 2.350916 4.942728 5.076490 30 C 6.922326 2.342443 3.607685 4.794717 4.654281 31 C 5.599524 1.355085 4.064863 3.684088 3.643567 32 H 8.066143 6.896746 6.645701 4.770344 3.124771 33 H 6.778169 3.356714 4.881711 4.247251 2.133571 34 H 4.136215 4.782853 5.735162 0.973760 3.224386 35 H 2.848373 2.275713 6.227341 3.356887 4.116416 36 H 2.454061 7.228506 10.619457 6.053740 6.866899 37 H 4.431962 8.690846 11.357480 6.572377 7.266812 38 H 6.777442 10.762115 12.666380 7.967542 8.750860 39 H 7.116253 9.716933 9.754941 5.774897 7.411195 40 H 4.916363 7.351044 7.984369 3.615021 5.592075 41 H 6.571892 4.511524 2.587563 2.246033 3.720632 42 H 8.875505 4.501300 2.595320 5.986003 6.038872 43 H 7.361106 2.554860 4.506132 5.764133 5.387807 44 H 4.141146 2.330152 6.143036 3.360019 2.075696 45 H 3.546393 3.864510 6.739947 2.712416 2.044608 46 H 4.204855 4.654662 5.513583 2.612729 5.166317 47 H 3.460573 4.388909 6.605510 3.936922 5.954449 48 H 4.608782 3.479356 4.909760 3.345555 5.238817 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.460289 6.420487 0.000000 9 N 9.099517 11.192481 7.608376 0.000000 10 C 1.319962 1.359458 5.745337 9.881517 0.000000 11 C 2.203665 1.320927 5.642475 11.255478 2.087684 12 C 2.436571 3.601549 3.342658 9.944622 3.473450 13 C 3.301611 4.373305 2.956261 9.954348 4.272100 14 C 4.627934 5.866932 2.475071 10.021971 5.723992 15 C 5.746667 6.875965 3.184978 10.363195 6.758249 16 C 4.749412 6.432352 1.302622 8.868722 6.008218 17 C 6.077315 8.070650 2.304988 7.743488 7.395658 18 C 5.269481 7.376164 1.379647 6.845376 6.575329 19 C 8.190527 10.339698 6.482819 1.142774 9.057014 20 C 5.630715 7.859007 2.463440 5.370698 6.858642 21 C 6.529686 8.782438 3.728004 4.814317 7.720588 22 C 7.234843 9.490245 4.872449 3.492315 8.318863 23 C 7.145521 9.357610 5.080347 2.578020 8.132283 24 C 6.330747 8.493102 4.246636 3.493792 7.313542 25 C 5.520383 7.703493 2.866931 4.815980 6.634948 26 C 4.001321 4.279217 4.421997 11.298023 4.596838 27 C 4.345888 4.333825 5.189889 11.476393 4.675410 28 C 5.410710 4.869076 6.540916 12.792277 5.491666 29 C 6.103663 5.331823 7.210190 13.874520 6.170716 30 C 5.864321 5.283632 6.682514 13.736577 6.111162 31 C 4.881502 4.776596 5.351545 12.513401 5.373315 32 H 2.099046 2.151112 6.377168 9.596631 1.080750 33 H 3.231786 2.148224 6.119402 12.194012 3.147340 34 H 3.249759 4.993406 1.934895 8.117349 4.367674 35 H 5.105234 6.104398 3.316448 10.914867 6.141909 36 H 6.949795 8.970204 3.347722 7.701855 8.257572 37 H 6.906159 9.115642 4.068455 5.618455 8.124132 38 H 8.061415 10.301894 5.830027 3.476611 9.116669 39 H 6.580802 8.626867 4.886137 3.479328 7.438497 40 H 5.117358 7.184955 2.521740 5.630356 6.201668 41 H 4.137199 4.406688 4.940680 10.677724 4.478454 42 H 7.040850 6.040379 8.284936 14.877914 6.980337 43 H 6.662516 5.963526 7.440637 14.644573 6.885153 44 H 3.261103 3.971282 4.036716 10.858371 4.124787 45 H 2.517842 4.195075 2.732407 9.096002 3.752547 46 H 5.641094 6.901569 3.006004 9.641805 6.635961 47 H 6.653341 7.873707 3.488843 10.562765 7.728760 48 H 6.076377 6.861148 4.187363 11.320575 6.939619 11 12 13 14 15 11 C 0.000000 12 C 2.523297 0.000000 13 C 3.343198 1.553625 0.000000 14 C 4.760924 2.549621 1.563908 0.000000 15 C 5.837700 3.921491 2.560138 1.535529 0.000000 16 C 5.441794 2.968080 2.521725 1.506454 2.487371 17 C 7.224118 4.778986 4.812985 3.917033 4.681638 18 C 6.664410 4.355562 4.258249 3.669432 4.360343 19 C 10.316087 8.889790 8.891476 8.911104 9.281013 20 C 7.363997 5.317396 5.263048 4.932221 5.497091 21 C 8.346273 6.347403 6.499763 6.140180 6.787066 22 C 9.213570 7.417084 7.561089 7.336522 7.903317 23 C 9.202507 7.601670 7.590089 7.529776 7.946191 24 C 8.320632 6.767779 6.565704 6.588912 6.884927 25 C 7.357073 5.581168 5.316802 5.229010 5.573806 26 C 3.218540 2.512504 1.526224 2.537719 3.003744 27 C 3.602371 3.568393 2.532884 3.627972 3.680437 28 C 4.237677 4.703531 3.806375 4.777671 4.683175 29 C 4.545003 5.064761 4.350716 5.132564 5.125418 30 C 4.241284 4.383429 3.849035 4.427184 4.659907 31 C 3.582656 3.107587 2.563055 3.125139 3.626803 32 H 3.131147 4.459864 5.200287 6.632810 7.612287 33 H 1.080500 2.856286 3.534323 4.814544 5.836691 34 H 4.356164 2.649669 1.924314 2.494080 3.083935 35 H 4.877686 2.750943 2.166392 1.092262 2.154861 36 H 8.149955 5.737912 5.872256 4.953589 5.680885 37 H 8.596690 6.504763 6.793300 6.307388 7.065248 38 H 10.049560 8.274837 8.520658 8.266967 8.882814 39 H 8.562011 7.224060 6.906115 7.063285 7.224142 40 H 6.809737 5.104400 4.605754 4.605362 4.798042 41 H 3.903810 3.807961 2.724662 3.869573 3.830430 42 H 5.369287 6.109477 5.433561 6.184189 6.093139 43 H 4.898761 5.066173 4.698265 5.101914 5.373607 44 H 2.737756 1.090460 2.189992 2.810320 4.228755 45 H 3.309993 1.090361 2.180614 2.759887 4.196859 46 H 6.016567 4.219006 2.780375 2.168995 1.091976 47 H 6.795671 4.716193 3.511185 2.172073 1.092418 48 H 5.800606 4.242858 2.824683 2.173882 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431520 0.000000 18 C 2.226658 1.366010 0.000000 19 C 7.735414 6.613951 5.702606 0.000000 20 C 3.596646 2.537704 1.474765 4.227925 0.000000 21 C 4.718286 3.033439 2.503696 3.719400 1.400207 22 C 5.973996 4.410665 3.775598 2.453386 2.420944 23 C 6.317064 5.203305 4.267368 1.435246 2.792679 24 C 5.537686 4.940485 3.764903 2.454046 2.420906 25 C 4.154770 3.758167 2.486995 3.720410 1.399735 26 C 3.866676 6.244716 5.750627 10.263685 6.752334 27 C 4.882073 7.242853 6.558182 10.506697 7.368826 28 C 6.137545 8.536092 7.911973 11.843408 8.750377 29 C 6.584862 8.991399 8.552898 12.886739 9.542320 30 C 5.873459 8.213683 7.955949 12.698268 9.081400 31 C 4.527340 6.848382 6.598747 11.454187 7.748307 32 H 6.802522 8.011644 7.102962 8.866227 7.176760 33 H 5.699506 7.616818 7.193263 11.224069 8.045067 34 H 2.460740 4.204703 3.184257 7.076058 3.779204 35 H 2.120035 4.266883 4.328994 9.790797 5.699075 36 H 3.489938 1.079741 2.208667 6.611333 2.940116 37 H 4.825218 2.750547 2.729346 4.584390 2.161068 38 H 6.861360 5.075814 4.648974 2.674525 3.403898 39 H 6.178668 5.877516 4.633601 2.675710 3.403921 40 H 3.776181 4.025465 2.686544 4.593907 2.150690 41 H 4.904061 7.146155 6.287569 9.750488 6.911510 42 H 7.649987 10.058979 9.630703 13.905938 10.614328 43 H 6.516770 8.771830 8.654532 13.588574 9.854866 44 H 3.359550 5.103140 4.954255 9.787333 6.060463 45 H 2.577008 3.933860 3.508044 8.028286 4.421296 46 H 2.771886 4.804524 4.204280 8.596177 5.106382 47 H 2.697257 4.496660 4.416178 9.471023 5.612527 48 H 3.440144 5.714202 5.413265 10.254310 6.540698 21 22 23 24 25 21 C 0.000000 22 C 1.385477 0.000000 23 C 2.407693 1.399683 0.000000 24 C 2.788632 2.426188 1.399087 0.000000 25 C 2.413972 2.788882 2.407858 1.386112 0.000000 26 C 8.014086 9.050643 9.002445 7.903365 6.699760 27 C 8.689293 9.592183 9.345114 8.133278 7.056208 28 C 10.072382 10.975707 10.706210 9.474484 8.421705 29 C 10.826513 11.829354 11.686907 10.511091 9.377084 30 C 10.300092 11.403013 11.423081 10.341715 9.118527 31 C 8.943231 10.070212 10.150124 9.119255 7.863831 32 H 7.950003 8.379832 8.086426 7.319788 6.833865 33 H 9.055467 10.010118 10.058195 9.159264 8.112708 34 H 5.103489 5.988381 5.823054 4.707308 3.524470 35 H 6.795301 8.063182 8.386457 7.533402 6.160730 36 H 2.939228 4.259468 5.272724 5.283394 4.283776 37 H 1.084431 2.133190 3.385656 3.872817 3.401616 38 H 2.147059 1.083882 2.157134 3.407824 3.872737 39 H 3.872601 3.407963 2.156578 1.083979 2.147721 40 H 3.395250 3.872393 3.390953 2.142488 1.083526 41 H 8.250842 9.039025 8.659996 7.395091 6.419596 42 H 11.904577 12.896450 12.726144 11.530751 10.418592 43 H 11.026191 12.181206 12.284857 11.250232 9.994508 44 H 7.007408 8.157631 8.469284 7.707845 6.482913 45 H 5.350889 6.436435 6.722880 6.011871 4.836936 46 H 6.462718 7.450835 7.324486 6.167467 4.936040 47 H 6.813086 7.971781 8.119879 7.152065 5.836231 48 H 7.844923 8.947925 8.942282 7.830380 6.547893 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385025 0.000000 30 C 2.442891 2.786027 2.381061 1.390393 0.000000 31 C 1.394830 2.378989 2.720754 2.393890 1.384242 32 H 5.568397 5.506221 6.290139 7.058731 7.108379 33 H 3.043520 3.529588 3.906136 3.894769 3.448993 34 H 3.196967 3.608682 4.993170 5.876749 5.635212 35 H 2.756944 4.037845 4.996128 5.052980 4.097514 36 H 7.298431 8.318115 9.606204 10.031001 9.208776 37 H 8.316351 9.131916 10.500423 11.140137 10.489522 38 H 10.025041 10.611493 11.995947 12.819361 12.347135 39 H 8.126618 8.171939 9.460473 10.590268 10.562654 40 H 5.888411 6.129577 7.474065 8.479186 8.312173 41 H 2.145784 1.081630 2.146195 3.402920 3.867552 42 H 3.907849 3.404513 2.147308 1.083162 2.162454 43 H 3.409950 3.868941 3.377688 2.162441 1.083413 44 H 2.749539 3.989868 4.925150 4.983537 4.054774 45 H 3.461433 4.470948 5.691932 6.121945 5.429900 46 H 3.331929 3.676042 4.768616 5.475272 5.248996 47 H 4.010604 4.741068 5.664689 5.989148 5.426861 48 H 2.668911 3.203167 3.954029 4.269975 3.877192 31 32 33 34 35 31 C 0.000000 32 H 6.411311 0.000000 33 H 2.987351 4.162019 0.000000 34 H 4.435207 5.003016 4.922640 0.000000 35 H 2.822508 7.124956 4.725334 3.495742 0.000000 36 H 7.845964 8.826330 8.548046 5.244831 5.211878 37 H 9.110805 8.421258 9.239373 5.637868 6.809639 38 H 10.999683 9.136179 10.850020 7.011607 8.931144 39 H 9.416472 7.351990 9.427524 4.988469 8.069987 40 H 7.115197 6.465220 7.526255 2.739071 5.620137 41 H 3.366897 5.164484 4.108048 3.168239 4.520342 42 H 3.386788 7.819911 4.657481 6.930020 6.060287 43 H 2.135443 7.901373 3.970318 6.556843 4.570396 44 H 2.817627 5.160316 2.702678 3.630724 2.565822 45 H 4.112196 4.601054 3.799555 2.536249 3.067969 46 H 4.259963 7.382329 6.172462 2.655604 3.061292 47 H 4.434829 8.581742 6.759966 3.897971 2.513940 48 H 3.079234 7.834393 5.639473 3.749378 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.328530 0.000000 38 H 4.723178 2.457565 0.000000 39 H 6.294967 4.956745 4.302571 0.000000 40 H 4.751569 4.297731 4.956256 2.472360 0.000000 41 H 8.222067 8.804840 10.080651 7.330897 5.447393 42 H 11.094632 12.223164 13.891003 11.569291 9.501213 43 H 9.717747 11.131780 13.093425 11.523857 9.230325 44 H 5.994366 7.019012 8.959269 8.225818 6.055454 45 H 4.840497 5.465167 7.254152 6.579828 4.535164 46 H 5.814801 6.898215 8.476670 6.391312 4.052710 47 H 5.387604 6.999696 8.903292 7.567102 5.171492 48 H 6.711250 8.125183 9.937784 8.093318 5.707482 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950549 2.519193 0.000000 44 H 4.472789 5.980576 4.534427 0.000000 45 H 4.540789 7.177269 6.085495 1.772349 0.000000 46 H 3.514533 6.435026 6.084089 4.762215 4.408997 47 H 4.909022 6.908410 6.008173 4.910438 4.851120 48 H 3.560268 5.171045 4.576399 4.425386 4.754866 46 47 48 46 H 0.000000 47 H 1.776162 0.000000 48 H 1.774347 1.771376 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321804 0.0730364 0.0655353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0300748321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.9876158113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000341 0.000269 -0.000406 Rot= 1.000000 -0.000002 0.000018 0.000011 Ang= 0.00 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1362 731. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2799 2681. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390170 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007597 0.000071707 -0.000011046 2 9 -0.000000963 -0.000000513 -0.000001759 3 9 0.000004064 0.000005194 0.000000427 4 8 -0.000016485 -0.000023362 -0.000015186 5 7 0.000029701 -0.000045781 -0.000045706 6 7 -0.000005735 0.000010003 0.000009642 7 7 0.000001692 0.000004438 0.000004386 8 7 0.000001345 0.000046128 0.000012637 9 7 0.029598078 -0.017260903 0.026616330 10 6 0.000000205 0.000002541 0.000001904 11 6 -0.000009755 0.000017020 0.000019505 12 6 -0.000007353 0.000026161 0.000008426 13 6 0.000001595 0.000035693 0.000017977 14 6 0.000011162 0.000058355 0.000012891 15 6 0.000011174 0.000010076 -0.000006655 16 6 -0.000049497 -0.000108468 -0.000049192 17 6 0.000015309 -0.000014421 -0.000005040 18 6 -0.000023170 -0.000000607 0.000005103 19 6 -0.029021114 0.016917914 -0.026100458 20 6 0.000060857 -0.000032487 0.000057940 21 6 -0.000056875 0.000049931 -0.000133574 22 6 0.000377129 -0.000129239 -0.000170082 23 6 -0.000667682 0.000383661 -0.000605593 24 6 -0.000078456 0.000011835 0.000426774 25 6 -0.000125213 0.000068966 -0.000038266 26 6 -0.000008303 -0.000034541 -0.000010760 27 6 -0.000002064 0.000000240 -0.000002190 28 6 -0.000002062 0.000002568 0.000001595 29 6 -0.000001244 -0.000001793 -0.000001203 30 6 0.000007508 0.000015920 0.000006876 31 6 -0.000007233 -0.000010679 -0.000003615 32 1 0.000002565 -0.000003299 -0.000001844 33 1 0.000005655 -0.000009149 -0.000007905 34 1 0.000002965 0.000010564 0.000019312 35 1 -0.000012691 -0.000013241 0.000008910 36 1 0.000000937 -0.000020125 -0.000008503 37 1 -0.000019297 0.000004426 -0.000013286 38 1 0.000001068 -0.000000406 0.000012720 39 1 -0.000002234 -0.000035632 -0.000007754 40 1 -0.000025849 -0.000016643 -0.000015649 41 1 0.000002752 0.000006642 0.000003066 42 1 0.000001877 0.000005624 0.000002167 43 1 -0.000002512 -0.000002367 -0.000000742 44 1 -0.000002854 -0.000000685 0.000009132 45 1 0.000005017 -0.000004098 -0.000000467 46 1 -0.000000820 0.000001016 -0.000000402 47 1 -0.000001495 0.000001895 0.000001247 48 1 0.000000703 -0.000000077 -0.000002089 ------------------------------------------------------------------- Cartesian Forces: Max 0.029598078 RMS 0.005064531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043386791 RMS 0.002691488 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312187 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 -0.00002 0.00000 -0.00002 -0.00002 3.27642 R2 3.24695 0.00004 0.00000 0.00004 0.00004 3.24699 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65277 0.00000 0.00000 0.00000 0.00000 2.65277 R6 1.84014 0.00001 0.00000 0.00001 0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46160 0.00002 0.00000 0.00002 0.00002 2.46162 R14 2.60716 0.00001 0.00000 0.00001 0.00001 2.60717 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95536 -0.00001 0.00000 -0.00001 -0.00001 2.95535 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90173 0.00000 0.00000 0.00000 0.00000 2.90173 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58138 0.00000 0.00000 0.00000 0.00000 2.58138 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78690 0.00006 0.00000 0.00007 0.00007 2.78697 R32 2.71222 0.00085 0.00000 0.00098 0.00098 2.71320 R33 2.64601 -0.00012 0.00000 -0.00013 -0.00013 2.64587 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61817 0.00015 0.00000 0.00017 0.00017 2.61834 R36 2.04928 0.00001 0.00000 0.00002 0.00002 2.04929 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04825 R39 2.64389 -0.00030 0.00000 -0.00035 -0.00035 2.64354 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04757 0.00001 0.00000 0.00001 0.00001 2.04758 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56306 -0.00001 0.00000 -0.00001 -0.00001 1.56305 A2 1.86171 -0.00001 0.00000 -0.00001 -0.00001 1.86170 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11152 0.00000 0.00000 0.00000 0.00000 2.11152 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95816 0.00002 0.00000 0.00003 0.00003 1.95819 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90177 0.00000 0.00000 0.00000 0.00000 1.90177 A17 1.85925 0.00000 0.00000 0.00000 0.00000 1.85925 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89753 0.00000 0.00000 0.00000 0.00000 1.89753 A21 1.91421 0.00000 0.00000 0.00000 0.00000 1.91422 A22 1.92953 -0.00001 0.00000 -0.00001 -0.00001 1.92953 A23 1.86909 0.00000 0.00000 0.00000 0.00000 1.86909 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90812 -0.00001 0.00000 -0.00001 -0.00001 1.90812 A26 1.92703 0.00001 0.00000 0.00001 0.00001 1.92705 A27 1.94389 0.00000 0.00000 0.00000 0.00000 1.94390 A28 1.92717 -0.00002 0.00000 -0.00002 -0.00002 1.92715 A29 1.88455 0.00000 0.00000 0.00001 0.00001 1.88456 A30 1.91468 0.00001 0.00000 0.00001 0.00001 1.91469 A31 1.90255 0.00000 0.00000 0.00000 0.00000 1.90255 A32 1.88981 0.00000 0.00000 0.00000 0.00000 1.88981 A33 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89629 0.00000 0.00000 0.00000 0.00000 1.89629 A38 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14495 0.00001 0.00000 0.00002 0.00002 2.14496 A41 2.15352 -0.00001 0.00000 -0.00001 -0.00001 2.15351 A42 1.92613 0.00002 0.00000 0.00002 0.00002 1.92615 A43 2.10974 0.00000 0.00000 0.00000 0.00000 2.10974 A44 2.24711 -0.00001 0.00000 -0.00001 -0.00001 2.24709 A45 1.99272 -0.00003 0.00000 -0.00003 -0.00003 1.99269 A46 2.08182 0.00001 0.00000 0.00001 0.00001 2.08183 A47 2.20859 0.00002 0.00000 0.00002 0.00002 2.20862 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11357 A49 2.09067 0.00004 0.00000 0.00005 0.00005 2.09072 A50 2.07900 -0.00009 0.00000 -0.00010 -0.00010 2.07890 A51 2.10661 -0.00001 0.00000 -0.00002 -0.00002 2.10659 A52 2.10019 -0.00001 0.00000 -0.00002 -0.00002 2.10018 A53 2.07624 0.00003 0.00000 0.00003 0.00003 2.07627 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09524 -0.00005 0.00000 -0.00005 -0.00005 2.09519 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09351 0.00003 0.00000 0.00003 0.00003 2.09355 A59 2.09781 -0.00007 0.00000 -0.00008 -0.00008 2.09772 A60 2.08837 0.00009 0.00000 0.00011 0.00011 2.08848 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09502 A62 2.09973 -0.00004 0.00000 -0.00005 -0.00005 2.09968 A63 2.10635 -0.00001 0.00000 -0.00001 -0.00001 2.10634 A64 2.08510 -0.00001 0.00000 -0.00001 -0.00001 2.08509 A65 2.09172 0.00002 0.00000 0.00003 0.00003 2.09175 A66 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A67 2.13990 0.00000 0.00000 0.00001 0.00001 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08854 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14102 0.00002 0.00000 0.00002 0.00002 3.14104 A85 3.14238 -0.00002 0.00000 -0.00002 -0.00002 3.14236 D1 0.00054 -0.00001 0.00000 -0.00001 -0.00001 0.00054 D2 3.12536 0.00004 0.00000 0.00004 0.00004 3.12540 D3 0.00776 0.00001 0.00000 0.00001 0.00001 0.00777 D4 -3.11389 0.00001 0.00000 0.00001 0.00001 -3.11388 D5 1.25144 -0.00001 0.00000 -0.00001 -0.00001 1.25143 D6 -0.86282 -0.00001 0.00000 -0.00001 -0.00001 -0.86283 D7 -2.96294 -0.00002 0.00000 -0.00002 -0.00002 -2.96296 D8 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D9 3.08458 0.00001 0.00000 0.00001 0.00001 3.08459 D10 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D11 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D12 -3.07903 -0.00001 0.00000 -0.00002 -0.00002 -3.07905 D13 0.06972 -0.00002 0.00000 -0.00002 -0.00002 0.06970 D14 -1.58764 -0.00001 0.00000 -0.00001 -0.00001 -1.58765 D15 2.55388 -0.00001 0.00000 -0.00001 -0.00001 2.55387 D16 0.50964 -0.00001 0.00000 -0.00001 -0.00001 0.50962 D17 1.47768 0.00000 0.00000 0.00001 0.00001 1.47768 D18 -0.66398 0.00000 0.00000 0.00000 0.00000 -0.66398 D19 -2.70823 0.00000 0.00000 0.00000 0.00000 -2.70823 D20 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D21 3.13184 0.00000 0.00000 0.00000 0.00000 3.13185 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13563 D24 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D25 3.13882 0.00000 0.00000 0.00000 0.00000 3.13883 D26 -0.00871 0.00001 0.00000 0.00001 0.00001 -0.00870 D27 -3.13343 -0.00004 0.00000 -0.00004 -0.00004 -3.13348 D28 0.01509 0.00000 0.00000 0.00000 0.00000 0.01509 D29 -3.13658 0.00001 0.00000 0.00001 0.00001 -3.13656 D30 0.94553 0.00000 0.00000 0.00000 0.00000 0.94553 D31 3.06837 0.00000 0.00000 0.00000 0.00000 3.06837 D32 -1.09895 0.00000 0.00000 0.00000 0.00000 -1.09895 D33 3.07070 0.00000 0.00000 0.00000 0.00000 3.07071 D34 -1.08965 0.00000 0.00000 0.00000 0.00000 -1.08965 D35 1.02622 0.00001 0.00000 0.00001 0.00001 1.02623 D36 -1.11720 0.00000 0.00000 0.00000 0.00000 -1.11720 D37 1.00563 0.00000 0.00000 0.00000 0.00000 1.00563 D38 3.12150 0.00000 0.00000 0.00001 0.00001 3.12151 D39 -1.03965 -0.00001 0.00000 -0.00001 -0.00001 -1.03966 D40 1.09216 -0.00001 0.00000 -0.00001 -0.00001 1.09215 D41 -3.12797 -0.00001 0.00000 -0.00001 -0.00001 -3.12798 D42 3.12990 -0.00001 0.00000 -0.00001 -0.00001 3.12989 D43 -1.02148 -0.00001 0.00000 -0.00001 -0.00001 -1.02148 D44 1.04158 -0.00001 0.00000 -0.00001 -0.00001 1.04157 D45 1.02545 -0.00001 0.00000 -0.00001 -0.00001 1.02544 D46 -3.12593 0.00000 0.00000 0.00000 0.00000 -3.12593 D47 -1.06287 -0.00001 0.00000 -0.00001 -0.00001 -1.06288 D48 -0.02756 -0.00002 0.00000 -0.00003 -0.00003 -0.02758 D49 -3.13800 -0.00001 0.00000 -0.00001 -0.00001 -3.13801 D50 2.04519 -0.00002 0.00000 -0.00003 -0.00003 2.04517 D51 -1.06525 -0.00001 0.00000 -0.00001 -0.00001 -1.06526 D52 -2.12928 -0.00002 0.00000 -0.00003 -0.00003 -2.12930 D53 1.04346 -0.00001 0.00000 -0.00001 -0.00001 1.04345 D54 1.00573 0.00000 0.00000 -0.00001 -0.00001 1.00572 D55 3.10256 -0.00001 0.00000 -0.00001 -0.00001 3.10256 D56 -1.08948 0.00000 0.00000 0.00000 0.00000 -1.08948 D57 -1.13328 0.00001 0.00000 0.00001 0.00001 -1.13328 D58 0.96355 0.00001 0.00000 0.00001 0.00001 0.96356 D59 3.05470 0.00001 0.00000 0.00001 0.00001 3.05470 D60 3.08334 0.00000 0.00000 0.00000 0.00000 3.08334 D61 -1.10301 0.00000 0.00000 0.00000 0.00000 -1.10302 D62 0.98813 0.00000 0.00000 0.00000 0.00000 0.98813 D63 2.37637 -0.00005 0.00000 -0.00005 -0.00005 2.37632 D64 -0.78361 0.00000 0.00000 0.00000 0.00000 -0.78361 D65 -1.75791 -0.00005 0.00000 -0.00006 -0.00006 -1.75796 D66 1.36529 0.00000 0.00000 0.00000 0.00000 1.36529 D67 0.31653 -0.00004 0.00000 -0.00005 -0.00005 0.31648 D68 -2.84345 0.00000 0.00000 0.00000 0.00000 -2.84345 D69 -0.01438 0.00000 0.00000 0.00000 0.00000 -0.01438 D70 3.13815 -0.00002 0.00000 -0.00002 -0.00002 3.13813 D71 3.10527 -0.00001 0.00000 -0.00001 -0.00001 3.10527 D72 -0.02538 -0.00002 0.00000 -0.00002 -0.00002 -0.02541 D73 2.84532 -0.00007 0.00000 -0.00008 -0.00008 2.84525 D74 -0.29458 -0.00006 0.00000 -0.00007 -0.00007 -0.29465 D75 -0.30771 -0.00005 0.00000 -0.00006 -0.00006 -0.30777 D76 2.83558 -0.00005 0.00000 -0.00006 -0.00006 2.83552 D77 3.13145 0.00002 0.00000 0.00002 0.00002 3.13147 D78 -0.02868 0.00001 0.00000 0.00001 0.00001 -0.02868 D79 -0.01182 0.00001 0.00000 0.00002 0.00002 -0.01180 D80 3.11123 0.00000 0.00000 0.00000 0.00000 3.11123 D81 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D82 0.00038 -0.00002 0.00000 -0.00002 -0.00002 0.00036 D83 0.00773 0.00000 0.00000 0.00000 0.00000 0.00773 D84 -3.13955 -0.00002 0.00000 -0.00002 -0.00002 -3.13958 D85 0.00769 -0.00002 0.00000 -0.00002 -0.00002 0.00767 D86 3.13945 -0.00001 0.00000 -0.00001 -0.00001 3.13944 D87 -3.11561 -0.00001 0.00000 -0.00001 -0.00001 -3.11562 D88 0.01614 0.00000 0.00000 0.00000 0.00000 0.01615 D89 3.13829 0.00001 0.00000 0.00001 0.00001 3.13830 D90 0.00062 0.00001 0.00000 0.00001 0.00001 0.00063 D91 0.00650 0.00000 0.00000 0.00000 0.00000 0.00650 D92 -3.13116 0.00000 0.00000 0.00000 0.00000 -3.13117 D93 3.14088 0.00001 0.00000 0.00001 0.00001 3.14089 D94 0.00163 0.00002 0.00000 0.00002 0.00002 0.00165 D95 -0.00464 0.00001 0.00000 0.00001 0.00001 -0.00463 D96 3.13930 0.00002 0.00000 0.00002 0.00002 3.13932 D97 0.00040 -0.00001 0.00000 -0.00001 -0.00001 0.00039 D98 -3.13547 0.00001 0.00000 0.00001 0.00001 -3.13546 D99 3.13964 -0.00002 0.00000 -0.00002 -0.00002 3.13962 D100 0.00377 0.00000 0.00000 0.00000 0.00000 0.00376 D101 -3.11062 0.00002 0.00000 0.00002 0.00002 -3.11060 D102 0.02551 0.00001 0.00000 0.00001 0.00001 0.02552 D103 0.00149 0.00001 0.00000 0.00001 0.00001 0.00150 D104 3.13763 -0.00001 0.00000 -0.00001 -0.00001 3.13762 D105 -0.02196 -0.00001 0.00000 -0.00002 -0.00002 -0.02197 D106 3.10941 -0.00002 0.00000 -0.00002 -0.00002 3.10939 D107 -3.13333 0.00000 0.00000 0.00000 0.00000 -3.13333 D108 -0.00196 -0.00001 0.00000 -0.00001 -0.00001 -0.00196 D109 3.13984 -0.00001 0.00000 -0.00001 -0.00001 3.13983 D110 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D111 0.00375 0.00000 0.00000 0.00000 0.00000 0.00376 D112 -3.13615 0.00001 0.00000 0.00001 0.00001 -3.13614 D113 -3.14091 0.00001 0.00000 0.00001 0.00001 -3.14090 D114 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D115 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D116 3.14001 0.00000 0.00000 0.00000 0.00000 3.14000 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.14043 0.00000 0.00000 0.00001 0.00001 -3.14043 D120 0.00018 0.00000 0.00000 0.00001 0.00001 0.00019 D121 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D122 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D123 -0.00816 0.00000 0.00000 0.00000 0.00000 -0.00817 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.043387 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.033027 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.100264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994913 7.921136 6.672575 2 9 0 -2.009451 10.817458 2.839747 3 9 0 2.397722 9.468091 -0.011359 4 8 0 1.072602 8.393161 4.462942 5 7 0 1.123230 11.163541 5.086890 6 7 0 2.150951 10.897009 5.924318 7 7 0 2.717958 12.531897 4.468191 8 7 0 -0.510500 7.362307 6.486728 9 7 0 3.795217 4.287080 11.991167 10 6 0 3.078275 11.742235 5.514484 11 6 0 1.481879 12.133278 4.227228 12 6 0 -0.101999 10.395749 5.143392 13 6 0 -0.064681 9.169536 4.190106 14 6 0 -1.365460 8.320345 4.370791 15 6 0 -1.375395 7.105087 3.432232 16 6 0 -1.498482 7.860137 5.799047 17 6 0 -2.211171 7.230887 8.036993 18 6 0 -0.891290 7.007994 7.764581 19 6 0 2.997835 4.752375 11.273680 20 6 0 0.109745 6.432513 8.682073 21 6 0 -0.117685 6.384866 10.062793 22 6 0 0.823372 5.831503 10.916022 23 6 0 2.017837 5.323089 10.393166 24 6 0 2.261060 5.373827 9.016504 25 6 0 1.310372 5.925383 8.171800 26 6 0 0.058521 9.654292 2.748164 27 6 0 1.181008 9.325748 1.990254 28 6 0 1.302944 9.800058 0.694318 29 6 0 0.341877 10.602716 0.102386 30 6 0 -0.783619 10.936862 0.847234 31 6 0 -0.903828 10.461572 2.141752 32 1 0 4.046845 11.795417 5.990998 33 1 0 0.819760 12.513158 3.462525 34 1 0 0.912773 7.954299 5.317387 35 1 0 -2.220084 8.958545 4.135515 36 1 0 -2.760581 7.014487 8.940960 37 1 0 -1.028561 6.797535 10.482337 38 1 0 0.641540 5.799760 11.984079 39 1 0 3.188010 4.981211 8.614456 40 1 0 1.493159 5.961057 7.104392 41 1 0 1.954866 8.704925 2.421118 42 1 0 0.472125 10.956224 -0.913148 43 1 0 -1.567344 11.561733 0.436023 44 1 0 -0.940572 11.047981 4.897440 45 1 0 -0.210494 10.060242 6.175163 46 1 0 -0.495215 6.484257 3.611855 47 1 0 -2.271241 6.502844 3.599984 48 1 0 -1.368282 7.427601 2.388677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904119 0.000000 3 F 8.726314 5.419665 0.000000 4 O 4.652953 4.243940 4.788610 0.000000 5 N 5.476011 3.870803 5.521868 2.840226 0.000000 6 N 5.991296 5.179754 6.110235 3.093172 1.352233 7 N 7.665202 5.285785 5.436527 4.453803 2.190512 8 N 2.553260 5.242651 7.424097 2.768498 4.367837 9 N 9.359469 12.652608 13.147490 8.997038 10.104171 10 C 7.268122 5.821889 6.014136 4.042866 2.083249 11 C 6.615401 3.980687 5.089952 3.769820 1.344633 12 C 4.102567 3.020429 5.803501 2.419310 1.447026 13 C 4.038244 2.884657 4.879024 1.403785 2.488255 14 C 2.848279 2.999065 5.889151 2.440890 3.845795 15 C 3.713301 3.812448 5.628367 2.951980 5.045005 16 C 1.733804 4.214770 7.178213 2.946145 4.277034 17 C 1.718236 6.317876 9.540595 4.990781 5.940296 18 C 2.539988 6.325843 8.794028 4.083672 5.338248 19 C 8.192939 11.532102 12.245417 7.959145 9.104591 20 C 3.986601 7.606018 9.488169 4.751032 6.027863 21 C 4.704482 8.683262 10.831532 6.066990 7.009652 22 C 6.078875 9.905092 11.623726 6.947406 7.905652 23 C 6.761680 10.171592 11.206226 6.744359 7.941523 24 C 6.293492 9.274842 9.913828 5.591398 7.089239 25 C 4.976564 7.961432 8.983162 4.461175 6.081940 26 C 5.265766 2.374415 3.622362 2.357812 2.980113 27 C 6.429260 3.622963 2.346724 2.644930 3.601385 28 C 7.598781 4.075528 1.344144 4.029260 4.602833 29 C 7.841711 3.614969 2.350917 4.942726 5.076447 30 C 6.922357 2.342441 3.607686 4.794717 4.654260 31 C 5.599537 1.355084 4.064865 3.684091 3.643565 32 H 8.066038 6.896775 6.645626 4.770369 3.124772 33 H 6.778113 3.356738 4.881626 4.247251 2.133570 34 H 4.136139 4.782862 5.735170 0.973767 3.224385 35 H 2.848377 2.275728 6.227386 3.356881 4.116415 36 H 2.454077 7.228526 10.619429 6.053650 6.866768 37 H 4.432077 8.690863 11.357330 6.572216 7.266572 38 H 6.777618 10.762149 12.666151 7.967374 8.750623 39 H 7.116362 9.717132 9.755067 5.775069 7.411360 40 H 4.916418 7.351197 7.984450 3.615143 5.592227 41 H 6.571874 4.511525 2.587565 2.246026 3.720585 42 H 8.875545 4.501299 2.595320 5.986001 6.038822 43 H 7.361147 2.554857 4.506133 5.764134 5.387792 44 H 4.141084 2.330181 6.143010 3.360019 2.075699 45 H 3.546291 3.864534 6.739918 2.712416 2.044610 46 H 4.204893 4.654642 5.513622 2.612722 5.166314 47 H 3.460646 4.388894 6.605582 3.936913 5.954446 48 H 4.608827 3.479323 4.909843 3.345564 5.238820 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.460240 6.420443 0.000000 9 N 9.121482 11.213057 7.635121 0.000000 10 C 1.319963 1.359457 5.745288 9.901553 0.000000 11 C 2.203664 1.320928 5.642435 11.277992 2.087684 12 C 2.436573 3.601553 3.342632 9.969761 3.473454 13 C 3.301618 4.373315 2.956230 9.979666 4.272112 14 C 4.627935 5.866937 2.475071 10.048380 5.723997 15 C 5.746676 6.875974 3.184988 10.389021 6.758261 16 C 4.749384 6.432331 1.302632 8.895636 6.008192 17 C 6.077167 8.070525 2.304968 7.770340 7.395510 18 C 5.269367 7.376066 1.379655 6.872463 6.575213 19 C 8.190813 10.339921 6.483446 1.169233 9.057205 20 C 5.630583 7.858884 2.463486 5.397748 6.858494 21 C 6.529404 8.782165 3.727994 4.840468 7.720277 22 C 7.234565 9.489956 4.872497 3.517533 8.318531 23 C 7.145412 9.357479 5.080469 2.604995 8.132128 24 C 6.330819 8.493166 4.246806 3.518988 7.313590 25 C 5.520399 7.703508 2.867018 4.842113 6.634951 26 C 4.001320 4.279218 4.421972 11.322675 4.596841 27 C 4.345861 4.333794 5.189853 11.499588 4.675385 28 C 5.410667 4.869017 6.540888 12.814957 5.491616 29 C 6.103626 5.331769 7.210174 13.898055 6.170672 30 C 5.864305 5.283607 6.682509 13.761271 6.111143 31 C 4.881505 4.776599 5.351538 12.538594 5.373320 32 H 2.099047 2.151112 6.377116 9.614597 1.080750 33 H 3.231784 2.148225 6.119367 12.217178 3.147340 34 H 3.249768 4.993418 1.934817 8.142255 4.367689 35 H 5.105233 6.104406 3.316452 10.941558 6.141913 36 H 6.949622 8.970053 3.347700 7.727936 8.257396 37 H 6.905832 9.115331 4.068445 5.643384 8.123775 38 H 8.061078 10.301541 5.830062 3.497704 9.116269 39 H 6.580958 8.627011 4.886290 3.500385 7.438637 40 H 5.117508 7.185097 2.521837 5.655284 6.201808 41 H 4.137161 4.406647 4.940631 10.700004 4.478417 42 H 7.040803 6.040308 8.284923 14.901066 6.980278 43 H 6.662504 5.963506 7.440640 14.669662 6.885138 44 H 3.261102 3.971285 4.036705 10.883861 4.124787 45 H 2.517842 4.195076 2.732385 9.121459 3.752547 46 H 5.641105 6.901575 3.006011 9.666865 6.635975 47 H 6.653345 7.873714 3.488864 10.588837 7.728768 48 H 6.076393 6.861164 4.187371 11.346031 6.939640 11 12 13 14 15 11 C 0.000000 12 C 2.523299 0.000000 13 C 3.343202 1.553623 0.000000 14 C 4.760925 2.549617 1.563904 0.000000 15 C 5.837700 3.921487 2.560135 1.535528 0.000000 16 C 5.441774 2.968059 2.521706 1.506452 2.487381 17 C 7.224014 4.778900 4.812932 3.917038 4.681685 18 C 6.664333 4.355513 4.258217 3.669456 4.360394 19 C 10.316411 8.890279 8.891981 8.911713 9.281633 20 C 7.363907 5.317362 5.263030 4.932270 5.497166 21 C 8.346057 6.347277 6.499665 6.140188 6.787113 22 C 9.213358 7.417001 7.561022 7.336577 7.903399 23 C 9.202431 7.601692 7.590125 7.529890 7.946330 24 C 8.320725 6.767920 6.565865 6.589101 6.885141 25 C 7.357107 5.581237 5.316877 5.229109 5.573917 26 C 3.218532 2.512497 1.526225 2.537726 3.003749 27 C 3.602332 3.568373 2.532882 3.627987 3.680466 28 C 4.237615 4.703506 3.806375 4.777696 4.683218 29 C 4.544948 5.064742 4.350719 5.132592 5.125456 30 C 4.241256 4.383422 3.849040 4.427206 4.659926 31 C 3.582654 3.107589 2.563061 3.125152 3.626804 32 H 3.131147 4.459867 5.200300 6.632815 7.612304 33 H 1.080500 2.856287 3.534321 4.814542 5.836682 34 H 4.356168 2.649663 1.924313 2.494069 3.083940 35 H 4.877691 2.750937 2.166393 1.092262 2.154858 36 H 8.149832 5.737814 5.872199 4.953591 5.680936 37 H 8.596444 6.504613 6.793204 6.307411 7.065328 38 H 10.049297 8.274718 8.520572 8.267015 8.882905 39 H 8.562168 7.224242 6.906297 7.063469 7.224332 40 H 6.809884 5.104561 4.605895 4.605488 4.798142 41 H 3.903762 3.807934 2.724657 3.869586 3.830466 42 H 5.369220 6.109454 5.433564 6.184221 6.093185 43 H 4.898741 5.066170 4.698270 5.101937 5.373621 44 H 2.737759 1.090461 2.189991 2.810317 4.228749 45 H 3.309994 1.090361 2.180612 2.759881 4.196856 46 H 6.016563 4.219004 2.780370 2.168993 1.091976 47 H 6.795670 4.716188 3.511181 2.172071 1.092418 48 H 5.800611 4.242856 2.824687 2.173885 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431519 0.000000 18 C 2.226692 1.366007 0.000000 19 C 7.736063 6.614598 5.703234 0.000000 20 C 3.596714 2.537751 1.474802 4.228516 0.000000 21 C 4.718322 3.033529 2.503704 3.719911 1.400136 22 C 5.974095 4.410843 3.775683 2.453716 2.420951 23 C 6.317203 5.203437 4.267480 1.435762 2.792754 24 C 5.537863 4.940542 3.764986 2.454360 2.420912 25 C 4.154864 3.758161 2.487004 3.720906 1.399666 26 C 3.866670 6.244686 5.750606 10.264150 6.752315 27 C 4.882068 7.242816 6.558144 10.507074 7.368776 28 C 6.137551 8.536072 7.911946 11.843760 8.750332 29 C 6.584877 8.991401 8.552892 12.887141 9.542301 30 C 5.873475 8.213696 7.955959 12.698742 9.081408 31 C 4.527348 6.848383 6.598755 11.454694 7.748319 32 H 6.802494 8.011479 7.102830 8.866318 7.176586 33 H 5.699490 7.616738 7.193205 11.224433 8.045002 34 H 2.460694 4.204594 3.184163 7.076526 3.779127 35 H 2.120034 4.266898 4.329026 9.791422 5.699135 36 H 3.489933 1.079738 2.208655 6.611965 2.940151 37 H 4.825262 2.750648 2.729346 4.584841 2.161002 38 H 6.861448 5.075979 4.649038 2.674660 3.403884 39 H 6.178832 5.877556 4.633663 2.675819 3.403904 40 H 3.776288 4.025453 2.686545 4.594336 2.150623 41 H 4.904048 7.146098 6.287509 9.750810 6.911432 42 H 7.650006 10.058988 9.630701 13.906320 10.614309 43 H 6.516792 8.771858 8.654557 13.589077 9.854891 44 H 3.359539 5.103080 4.954232 9.787857 6.060459 45 H 2.576982 3.933747 3.507983 8.028804 4.421263 46 H 2.771895 4.804562 4.204321 8.596766 5.106444 47 H 2.697272 4.496744 4.416255 9.471690 5.612635 48 H 3.440154 5.714248 5.413311 10.254906 6.540765 21 22 23 24 25 21 C 0.000000 22 C 1.385568 0.000000 23 C 2.407690 1.399503 0.000000 24 C 2.788431 2.425815 1.398903 0.000000 25 C 2.413779 2.788680 2.407849 1.386199 0.000000 26 C 8.013987 9.050559 9.002461 7.903521 6.699829 27 C 8.689147 9.592027 9.345079 8.133411 7.056254 28 C 10.072241 10.975547 10.706165 9.474612 8.421750 29 C 10.826411 11.829245 11.686893 10.511234 9.377146 30 C 10.300032 11.402965 11.423109 10.341876 9.118606 31 C 8.943179 10.070183 10.150171 9.119423 7.863915 32 H 7.949647 8.379434 8.086223 7.319804 6.833848 33 H 9.055291 10.009952 10.058145 9.159370 8.112752 34 H 5.103317 5.988236 5.823055 4.707460 3.524522 35 H 6.795332 8.063268 8.386580 7.533585 6.160826 36 H 2.939359 4.259700 5.272856 5.283403 4.283738 37 H 1.084439 2.133298 3.385629 3.872623 3.401446 38 H 2.147117 1.083890 2.156946 3.407457 3.872544 39 H 3.872408 3.407596 2.156385 1.083987 2.147774 40 H 3.395080 3.872198 3.390918 2.142588 1.083532 41 H 8.250657 9.038818 8.659927 7.395207 6.419623 42 H 11.904473 12.896333 12.726122 11.530890 10.418651 43 H 11.026158 12.181192 12.284906 11.250400 9.994595 44 H 7.007329 8.157602 8.469332 7.707993 6.482992 45 H 5.350763 6.436370 6.722919 6.012011 4.837008 46 H 6.462741 7.450881 7.324611 6.167685 4.936151 47 H 6.813195 7.971934 8.120058 7.152280 5.836344 48 H 7.844957 8.947988 8.942406 7.830594 6.548004 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405851 1.385383 0.000000 29 C 2.824879 2.428751 1.385025 0.000000 30 C 2.442892 2.786026 2.381061 1.390393 0.000000 31 C 1.394831 2.378989 2.720755 2.393891 1.384243 32 H 5.568403 5.506200 6.290093 7.058688 7.108361 33 H 3.043503 3.529541 3.906065 3.894701 3.448954 34 H 3.196972 3.608689 4.993178 5.876757 5.635219 35 H 2.756963 4.037872 4.996169 5.053026 4.097556 36 H 7.298399 8.318074 9.606182 10.031003 9.208789 37 H 8.316263 9.131786 10.500303 11.140058 10.489482 38 H 10.024941 10.611322 11.995771 12.819236 12.347073 39 H 8.126793 8.172094 9.460620 10.590427 10.562829 40 H 5.888539 6.129682 7.474166 8.479301 8.312303 41 H 2.145783 1.081630 2.146196 3.402920 3.867551 42 H 3.907851 3.404513 2.147307 1.083162 2.162455 43 H 3.409951 3.868940 3.377687 2.162441 1.083413 44 H 2.749534 3.989852 4.925130 4.983521 4.054769 45 H 3.461428 4.470931 5.691911 6.121929 5.429895 46 H 3.331923 3.676056 4.768640 5.475290 5.248999 47 H 4.010613 4.741101 5.664743 5.989201 5.426893 48 H 2.668923 3.203214 3.954093 4.270026 3.877214 31 32 33 34 35 31 C 0.000000 32 H 6.411318 0.000000 33 H 2.987341 4.162019 0.000000 34 H 4.435213 5.003034 4.922638 0.000000 35 H 2.822536 7.124960 4.725341 3.495730 0.000000 36 H 7.845964 8.826133 8.547951 5.244717 5.211890 37 H 9.110767 8.420849 9.239177 5.637693 6.809687 38 H 10.999639 9.135701 10.849809 7.011447 8.931225 39 H 9.416655 7.352111 9.427684 4.988649 8.070166 40 H 7.115334 6.465348 7.526399 2.739206 5.620261 41 H 3.366896 5.164452 4.107997 3.168244 4.520364 42 H 3.386789 7.819853 4.657404 6.930028 6.060339 43 H 2.135444 7.901359 3.970289 6.556850 4.570438 44 H 2.817630 5.160316 2.702683 3.630718 2.565818 45 H 4.112199 4.601053 3.799556 2.536238 3.067956 46 H 4.259953 7.382348 6.172448 2.655616 3.061290 47 H 4.434838 8.581753 6.759960 3.897966 2.513936 48 H 3.079232 7.834420 5.639465 3.749396 2.474024 36 37 38 39 40 36 H 0.000000 37 H 2.328691 0.000000 38 H 4.723405 2.457645 0.000000 39 H 6.294962 4.956560 4.302197 0.000000 40 H 4.751525 4.297589 4.956068 2.472430 0.000000 41 H 8.222004 8.804670 10.080428 7.331038 5.447480 42 H 11.094643 12.223086 13.890871 11.569445 9.501324 43 H 9.717778 11.131770 13.093399 11.524037 9.230461 44 H 5.994294 7.018910 8.959205 8.226001 6.055615 45 H 4.840371 5.465001 7.254045 6.580011 4.535330 46 H 5.814842 6.898270 8.476726 6.391504 4.052800 47 H 5.387694 6.999848 8.903464 7.567280 5.171568 48 H 6.711302 8.125252 9.937856 8.093513 5.707589 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950548 2.519193 0.000000 44 H 4.472767 5.980557 4.534427 0.000000 45 H 4.540763 7.177249 6.085495 1.772348 0.000000 46 H 3.514558 6.435051 6.084089 4.762210 4.409000 47 H 4.909060 6.908474 6.008201 4.910431 4.851113 48 H 3.560326 5.171104 4.576410 4.425378 4.754865 46 47 48 46 H 0.000000 47 H 1.776163 0.000000 48 H 1.774347 1.771377 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320337 0.0729850 0.0654843 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.1538562502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1114072275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000661 -0.000231 0.000347 Rot= 1.000000 0.000000 -0.000014 -0.000018 Ang= 0.00 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 5.77D-15 for 3633. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1458 576. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3633. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2894 1493. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438137 A.U. after 11 cycles NFock= 11 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 0.000016432 0.000046129 0.000034358 2 9 -0.000001438 -0.000001890 0.000000488 3 9 0.000000878 0.000005654 0.000002658 4 8 -0.000020639 -0.000029767 -0.000004772 5 7 0.000027117 -0.000047387 -0.000044644 6 7 -0.000004712 0.000008380 0.000011217 7 7 -0.000001710 0.000002696 0.000004134 8 7 0.000014063 0.000029771 0.000014156 9 7 -0.015236638 0.008883792 -0.013706114 10 6 0.000000056 0.000001613 0.000002792 11 6 -0.000008402 0.000019944 0.000017048 12 6 -0.000004384 0.000028619 0.000008072 13 6 0.000006140 0.000041640 0.000015853 14 6 0.000010231 0.000062079 0.000009036 15 6 0.000009940 0.000004211 -0.000003597 16 6 -0.000012164 -0.000119944 -0.000035877 17 6 -0.000013335 -0.000003239 -0.000000272 18 6 0.000014474 0.000000656 -0.000007911 19 6 0.014938924 -0.008716543 0.013435479 20 6 -0.000035954 0.000014476 -0.000023842 21 6 0.000031848 -0.000019611 0.000069946 22 6 -0.000173478 0.000102760 0.000091184 23 6 0.000339281 -0.000205963 0.000309224 24 6 0.000056368 0.000025887 -0.000217097 25 6 0.000070325 -0.000026534 0.000018812 26 6 -0.000010875 -0.000035411 -0.000013114 27 6 -0.000001014 -0.000000248 -0.000000803 28 6 0.000001378 0.000001811 0.000000140 29 6 -0.000002375 -0.000001452 -0.000000553 30 6 0.000008289 0.000015321 0.000006554 31 6 -0.000006882 -0.000010394 -0.000004093 32 1 0.000002339 -0.000003333 -0.000001785 33 1 0.000005795 -0.000008807 -0.000007787 34 1 0.000012492 0.000018289 0.000005249 35 1 -0.000013040 -0.000012994 0.000009904 36 1 -0.000004897 -0.000018506 -0.000004693 37 1 0.000006081 -0.000010216 0.000004750 38 1 0.000001944 0.000001810 -0.000007084 39 1 -0.000020589 -0.000027914 -0.000003400 40 1 -0.000005245 -0.000026764 0.000002178 41 1 0.000003203 0.000006525 0.000002175 42 1 0.000001781 0.000005508 0.000002337 43 1 -0.000002432 -0.000002363 -0.000000580 44 1 -0.000002891 -0.000000859 0.000008901 45 1 0.000005857 -0.000001682 0.000000727 46 1 -0.000001041 0.000001267 -0.000000797 47 1 -0.000001335 0.000001213 -0.000000030 48 1 0.000000234 0.000001773 0.000001474 ------------------------------------------------------------------- Cartesian Forces: Max 0.015236638 RMS 0.002607422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022336794 RMS 0.001385685 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312445 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27642 0.00001 0.00000 0.00002 0.00002 3.27644 R2 3.24699 -0.00002 0.00000 -0.00004 -0.00004 3.24695 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65277 0.00000 0.00000 0.00000 0.00000 2.65277 R6 1.84015 -0.00001 0.00000 -0.00001 -0.00001 1.84014 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46162 -0.00001 0.00000 -0.00002 -0.00002 2.46160 R14 2.60717 -0.00001 0.00000 -0.00002 -0.00002 2.60715 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95535 0.00000 0.00000 0.00001 0.00001 2.95536 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90173 0.00000 0.00000 0.00000 0.00000 2.90173 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58138 0.00000 0.00000 0.00000 0.00000 2.58138 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78697 -0.00003 0.00000 -0.00007 -0.00007 2.78690 R32 2.71320 -0.00044 0.00000 -0.00098 -0.00098 2.71222 R33 2.64587 0.00006 0.00000 0.00013 0.00013 2.64601 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61834 -0.00008 0.00000 -0.00017 -0.00017 2.61817 R36 2.04929 -0.00001 0.00000 -0.00001 -0.00001 2.04928 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64354 0.00016 0.00000 0.00035 0.00035 2.64389 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04758 0.00000 0.00000 -0.00001 -0.00001 2.04757 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56305 0.00000 0.00000 0.00001 0.00001 1.56306 A2 1.86170 0.00001 0.00000 0.00001 0.00001 1.86172 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11152 0.00000 0.00000 0.00000 0.00000 2.11152 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95819 -0.00001 0.00000 -0.00003 -0.00003 1.95816 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90177 0.00000 0.00000 0.00000 0.00000 1.90177 A17 1.85925 0.00000 0.00000 0.00000 0.00000 1.85924 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89753 0.00000 0.00000 0.00000 0.00000 1.89753 A21 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A22 1.92953 0.00000 0.00000 0.00001 0.00001 1.92953 A23 1.86909 0.00000 0.00000 0.00000 0.00000 1.86908 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90812 0.00000 0.00000 -0.00001 -0.00001 1.90811 A26 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A27 1.94390 0.00000 0.00000 0.00000 0.00000 1.94389 A28 1.92715 0.00000 0.00000 0.00001 0.00001 1.92716 A29 1.88456 0.00000 0.00000 0.00000 0.00000 1.88455 A30 1.91469 0.00000 0.00000 0.00000 0.00000 1.91469 A31 1.90255 0.00000 0.00000 0.00001 0.00001 1.90256 A32 1.88981 0.00000 0.00000 -0.00001 -0.00001 1.88980 A33 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89629 0.00000 0.00000 0.00000 0.00000 1.89629 A38 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 -0.00001 0.00000 -0.00002 -0.00002 2.14495 A41 2.15351 0.00001 0.00000 0.00001 0.00001 2.15352 A42 1.92615 -0.00001 0.00000 -0.00002 -0.00002 1.92613 A43 2.10974 0.00001 0.00000 0.00001 0.00001 2.10975 A44 2.24709 0.00000 0.00000 0.00001 0.00001 2.24710 A45 1.99269 0.00002 0.00000 0.00004 0.00004 1.99273 A46 2.08183 -0.00001 0.00000 -0.00001 -0.00001 2.08181 A47 2.20862 -0.00001 0.00000 -0.00002 -0.00002 2.20860 A48 2.11357 -0.00002 0.00000 -0.00005 -0.00005 2.11352 A49 2.09072 -0.00003 0.00000 -0.00006 -0.00006 2.09067 A50 2.07890 0.00005 0.00000 0.00011 0.00011 2.07900 A51 2.10659 0.00001 0.00000 0.00001 0.00001 2.10660 A52 2.10018 0.00001 0.00000 0.00001 0.00001 2.10019 A53 2.07627 -0.00001 0.00000 -0.00003 -0.00003 2.07625 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09519 0.00002 0.00000 0.00006 0.00006 2.09524 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09355 -0.00002 0.00000 -0.00003 -0.00003 2.09351 A59 2.09772 0.00004 0.00000 0.00009 0.00009 2.09781 A60 2.08848 -0.00005 0.00000 -0.00011 -0.00011 2.08837 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09973 A63 2.10634 0.00001 0.00000 0.00001 0.00001 2.10635 A64 2.08509 0.00001 0.00000 0.00001 0.00001 2.08510 A65 2.09175 -0.00001 0.00000 -0.00002 -0.00002 2.09172 A66 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14104 -0.00001 0.00000 -0.00002 -0.00002 3.14103 A85 3.14236 0.00001 0.00000 0.00001 0.00001 3.14238 D1 0.00054 0.00000 0.00000 -0.00001 -0.00001 0.00053 D2 3.12540 0.00003 0.00000 0.00008 0.00008 3.12548 D3 0.00777 0.00000 0.00000 0.00001 0.00001 0.00777 D4 -3.11388 0.00001 0.00000 0.00002 0.00002 -3.11386 D5 1.25143 -0.00001 0.00000 -0.00002 -0.00002 1.25140 D6 -0.86283 -0.00001 0.00000 -0.00003 -0.00003 -0.86286 D7 -2.96296 -0.00001 0.00000 -0.00003 -0.00003 -2.96300 D8 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D9 3.08459 0.00001 0.00000 0.00003 0.00003 3.08462 D10 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D11 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D12 -3.07905 -0.00001 0.00000 -0.00003 -0.00003 -3.07908 D13 0.06970 -0.00002 0.00000 -0.00004 -0.00004 0.06966 D14 -1.58765 -0.00001 0.00000 -0.00003 -0.00003 -1.58768 D15 2.55387 -0.00001 0.00000 -0.00003 -0.00003 2.55384 D16 0.50962 -0.00001 0.00000 -0.00003 -0.00003 0.50960 D17 1.47768 0.00000 0.00000 0.00001 0.00001 1.47769 D18 -0.66398 0.00000 0.00000 0.00001 0.00001 -0.66397 D19 -2.70823 0.00000 0.00000 0.00001 0.00001 -2.70822 D20 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D21 3.13185 0.00000 0.00000 0.00000 0.00000 3.13185 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D24 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D25 3.13883 0.00000 0.00000 0.00001 0.00001 3.13884 D26 -0.00870 0.00000 0.00000 0.00001 0.00001 -0.00869 D27 -3.13348 -0.00003 0.00000 -0.00008 -0.00008 -3.13356 D28 0.01509 0.00000 0.00000 0.00000 0.00000 0.01508 D29 -3.13656 0.00001 0.00000 0.00001 0.00001 -3.13655 D30 0.94553 0.00000 0.00000 0.00000 0.00000 0.94553 D31 3.06837 0.00000 0.00000 0.00000 0.00000 3.06837 D32 -1.09895 0.00000 0.00000 0.00000 0.00000 -1.09894 D33 3.07071 0.00000 0.00000 0.00000 0.00000 3.07071 D34 -1.08965 0.00000 0.00000 0.00001 0.00001 -1.08964 D35 1.02623 0.00000 0.00000 0.00001 0.00001 1.02623 D36 -1.11720 0.00000 0.00000 0.00000 0.00000 -1.11720 D37 1.00563 0.00000 0.00000 0.00001 0.00001 1.00564 D38 3.12151 0.00000 0.00000 0.00001 0.00001 3.12151 D39 -1.03966 -0.00001 0.00000 -0.00001 -0.00001 -1.03968 D40 1.09215 0.00000 0.00000 -0.00001 -0.00001 1.09214 D41 -3.12798 -0.00001 0.00000 -0.00002 -0.00002 -3.12800 D42 3.12989 -0.00001 0.00000 -0.00002 -0.00002 3.12987 D43 -1.02148 -0.00001 0.00000 -0.00002 -0.00002 -1.02150 D44 1.04157 -0.00001 0.00000 -0.00002 -0.00002 1.04155 D45 1.02544 -0.00001 0.00000 -0.00001 -0.00001 1.02543 D46 -3.12593 0.00000 0.00000 -0.00001 -0.00001 -3.12594 D47 -1.06288 -0.00001 0.00000 -0.00002 -0.00002 -1.06289 D48 -0.02758 -0.00002 0.00000 -0.00005 -0.00005 -0.02763 D49 -3.13801 -0.00001 0.00000 -0.00002 -0.00002 -3.13803 D50 2.04517 -0.00002 0.00000 -0.00005 -0.00005 2.04511 D51 -1.06526 -0.00001 0.00000 -0.00002 -0.00002 -1.06528 D52 -2.12930 -0.00002 0.00000 -0.00005 -0.00005 -2.12936 D53 1.04345 -0.00001 0.00000 -0.00002 -0.00002 1.04343 D54 1.00572 0.00000 0.00000 0.00000 0.00000 1.00572 D55 3.10256 0.00000 0.00000 0.00000 0.00000 3.10256 D56 -1.08948 0.00000 0.00000 0.00001 0.00001 -1.08948 D57 -1.13328 0.00000 0.00000 -0.00001 -0.00001 -1.13329 D58 0.96356 0.00000 0.00000 -0.00001 -0.00001 0.96355 D59 3.05470 0.00000 0.00000 0.00000 0.00000 3.05470 D60 3.08334 0.00000 0.00000 0.00000 0.00000 3.08334 D61 -1.10302 0.00000 0.00000 0.00000 0.00000 -1.10301 D62 0.98813 0.00000 0.00000 0.00000 0.00000 0.98813 D63 2.37632 -0.00005 0.00000 -0.00011 -0.00011 2.37621 D64 -0.78361 0.00000 0.00000 -0.00001 -0.00001 -0.78362 D65 -1.75796 -0.00005 0.00000 -0.00010 -0.00010 -1.75807 D66 1.36529 0.00000 0.00000 -0.00001 -0.00001 1.36528 D67 0.31648 -0.00004 0.00000 -0.00010 -0.00010 0.31638 D68 -2.84345 0.00000 0.00000 0.00000 0.00000 -2.84345 D69 -0.01438 0.00000 0.00000 0.00000 0.00000 -0.01439 D70 3.13813 -0.00001 0.00000 -0.00002 -0.00002 3.13811 D71 3.10527 -0.00001 0.00000 -0.00002 -0.00002 3.10525 D72 -0.02541 -0.00002 0.00000 -0.00004 -0.00004 -0.02545 D73 2.84525 -0.00006 0.00000 -0.00013 -0.00013 2.84512 D74 -0.29465 -0.00006 0.00000 -0.00013 -0.00013 -0.29478 D75 -0.30777 -0.00005 0.00000 -0.00011 -0.00011 -0.30788 D76 2.83552 -0.00005 0.00000 -0.00011 -0.00011 2.83541 D77 3.13147 0.00001 0.00000 0.00003 0.00003 3.13149 D78 -0.02868 0.00000 0.00000 0.00001 0.00001 -0.02867 D79 -0.01180 0.00001 0.00000 0.00002 0.00002 -0.01178 D80 3.11123 0.00000 0.00000 0.00000 0.00000 3.11124 D81 -3.13552 0.00000 0.00000 0.00001 0.00001 -3.13551 D82 0.00036 -0.00002 0.00000 -0.00004 -0.00004 0.00032 D83 0.00773 0.00000 0.00000 0.00001 0.00001 0.00774 D84 -3.13958 -0.00002 0.00000 -0.00004 -0.00004 -3.13962 D85 0.00767 -0.00002 0.00000 -0.00004 -0.00004 0.00763 D86 3.13944 -0.00001 0.00000 -0.00001 -0.00001 3.13942 D87 -3.11562 -0.00001 0.00000 -0.00002 -0.00002 -3.11564 D88 0.01615 0.00000 0.00000 0.00001 0.00001 0.01615 D89 3.13830 0.00002 0.00000 0.00003 0.00003 3.13833 D90 0.00063 0.00001 0.00000 0.00002 0.00002 0.00065 D91 0.00650 0.00000 0.00000 0.00001 0.00001 0.00651 D92 -3.13117 0.00000 0.00000 -0.00001 -0.00001 -3.13117 D93 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D94 0.00165 0.00001 0.00000 0.00003 0.00003 0.00168 D95 -0.00463 0.00001 0.00000 0.00001 0.00001 -0.00462 D96 3.13932 0.00002 0.00000 0.00004 0.00004 3.13936 D97 0.00039 -0.00001 0.00000 -0.00003 -0.00003 0.00036 D98 -3.13546 0.00001 0.00000 0.00002 0.00002 -3.13544 D99 3.13962 -0.00002 0.00000 -0.00005 -0.00005 3.13956 D100 0.00376 0.00000 0.00000 -0.00001 -0.00001 0.00376 D101 -3.11060 0.00002 0.00000 0.00004 0.00004 -3.11056 D102 0.02552 0.00001 0.00000 0.00001 0.00001 0.02553 D103 0.00150 0.00001 0.00000 0.00001 0.00001 0.00152 D104 3.13762 -0.00001 0.00000 -0.00002 -0.00002 3.13760 D105 -0.02197 -0.00001 0.00000 -0.00003 -0.00003 -0.02201 D106 3.10939 -0.00002 0.00000 -0.00004 -0.00004 3.10935 D107 -3.13333 0.00000 0.00000 0.00000 0.00000 -3.13333 D108 -0.00196 0.00000 0.00000 -0.00001 -0.00001 -0.00197 D109 3.13983 -0.00001 0.00000 -0.00002 -0.00002 3.13981 D110 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D111 0.00376 0.00000 0.00000 0.00001 0.00001 0.00376 D112 -3.13614 0.00001 0.00000 0.00002 0.00002 -3.13612 D113 -3.14090 0.00001 0.00000 0.00001 0.00001 -3.14089 D114 0.00012 0.00000 0.00000 0.00001 0.00001 0.00012 D115 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D116 3.14000 0.00000 0.00000 -0.00001 -0.00001 3.14000 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00059 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14043 0.00000 0.00000 0.00001 0.00001 -3.14041 D120 0.00019 0.00000 0.00000 0.00001 0.00001 0.00020 D121 3.13247 0.00000 0.00000 -0.00001 -0.00001 3.13246 D122 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D123 -0.00817 0.00000 0.00000 -0.00001 -0.00001 -0.00817 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.022337 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032859 0.000006 NO RMS Displacement 0.003125 0.000004 NO Predicted change in Energy=-6.476640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994324 7.920713 6.673212 2 9 0 -2.009440 10.816958 2.840300 3 9 0 2.397731 9.468227 -0.011105 4 8 0 1.072977 8.392953 4.463219 5 7 0 1.123436 11.163331 5.087194 6 7 0 2.151233 10.896887 5.924557 7 7 0 2.717994 12.531841 4.468409 8 7 0 -0.509918 7.361906 6.487121 9 7 0 3.777829 4.297796 11.974709 10 6 0 3.078453 11.742203 5.514671 11 6 0 1.481938 12.133111 4.227519 12 6 0 -0.101727 10.395443 5.143792 13 6 0 -0.064393 9.169241 4.190491 14 6 0 -1.365096 8.319948 4.371273 15 6 0 -1.375022 7.104716 3.432680 16 6 0 -1.497971 7.859692 5.799528 17 6 0 -2.210461 7.230525 8.037564 18 6 0 -0.890605 7.007645 7.765011 19 6 0 2.998444 4.752526 11.273487 20 6 0 0.110499 6.432243 8.682417 21 6 0 -0.116819 6.384815 10.063233 22 6 0 0.824226 5.831591 10.916420 23 6 0 2.018720 5.322981 10.393343 24 6 0 2.261831 5.373488 9.016465 25 6 0 1.311066 5.924977 8.171946 26 6 0 0.058656 9.654030 2.748548 27 6 0 1.181134 9.325638 1.990559 28 6 0 1.302948 9.800024 0.694640 29 6 0 0.341759 10.602603 0.102797 30 6 0 -0.783735 10.936587 0.847721 31 6 0 -0.903819 10.461225 2.142224 32 1 0 4.047049 11.795469 5.991122 33 1 0 0.819738 12.512932 3.462859 34 1 0 0.913278 7.954085 5.317678 35 1 0 -2.219786 8.958095 4.136094 36 1 0 -2.759779 7.014134 8.941591 37 1 0 -1.027623 6.797590 10.482807 38 1 0 0.642532 5.800013 11.984498 39 1 0 3.188672 4.980731 8.614323 40 1 0 1.493648 5.960489 7.104504 41 1 0 1.955094 8.704897 2.421359 42 1 0 0.471915 10.956179 -0.912724 43 1 0 -1.567554 11.561387 0.436581 44 1 0 -0.940375 11.047609 4.897918 45 1 0 -0.210107 10.059921 6.175570 46 1 0 -0.494781 6.483946 3.612209 47 1 0 -2.270809 6.502401 3.600489 48 1 0 -1.368020 7.427264 2.389136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904023 0.000000 3 F 8.726349 5.419663 0.000000 4 O 4.652958 4.243932 4.788608 0.000000 5 N 5.475945 3.870842 5.521763 2.840226 0.000000 6 N 5.991232 5.179791 6.110149 3.093192 1.352234 7 N 7.665132 5.285848 5.436391 4.453820 2.190510 8 N 2.553266 5.242638 7.424147 2.768537 4.367891 9 N 9.332387 12.626535 13.126225 8.972682 10.080636 10 C 7.268055 5.821940 6.014030 4.042891 2.083248 11 C 6.615333 3.980748 5.089816 3.769826 1.344633 12 C 4.102504 3.020450 5.803446 2.419313 1.447024 13 C 4.038220 2.884648 4.879022 1.403785 2.488254 14 C 2.848279 2.999019 5.889198 2.440898 3.845798 15 C 3.713359 3.812367 5.628455 2.951993 5.045004 16 C 1.733816 4.214742 7.178255 2.946160 4.277058 17 C 1.718214 6.317789 9.540641 4.990806 5.940245 18 C 2.539951 6.325775 8.794066 4.083694 5.338238 19 C 8.192265 11.531473 12.245028 7.958636 9.104081 20 C 3.986524 7.605932 9.488201 4.751040 6.027840 21 C 4.704388 8.683125 10.831560 6.066992 7.009522 22 C 6.078698 9.904911 11.623763 6.947392 7.905495 23 C 6.761523 10.171446 11.206215 6.744296 7.941437 24 C 6.293358 9.274704 9.913747 5.591296 7.089244 25 C 4.976499 7.961387 8.983195 4.461194 6.082043 26 C 5.265744 2.374413 3.622359 2.357808 2.980103 27 C 6.429269 3.622962 2.346722 2.644928 3.601332 28 C 7.598794 4.075528 1.344142 4.029258 4.602756 29 C 7.841704 3.614970 2.350916 4.942723 5.076382 30 C 6.922322 2.342442 3.607685 4.794713 4.654229 31 C 5.599488 1.355085 4.064863 3.684086 3.643565 32 H 8.065973 6.896826 6.645528 4.770400 3.124771 33 H 6.778047 3.356807 4.881467 4.247244 2.133571 34 H 4.136175 4.782857 5.735169 0.973760 3.224368 35 H 2.848340 2.275675 6.227436 3.356885 4.116404 36 H 2.454066 7.228432 10.619475 6.053674 6.866700 37 H 4.431967 8.690639 11.357269 6.572150 7.266319 38 H 6.777451 10.761926 12.666137 7.967324 8.750385 39 H 7.116238 9.717060 9.755061 5.775040 7.411503 40 H 4.916339 7.351215 7.984578 3.615278 5.592509 41 H 6.571905 4.511524 2.587563 2.246026 3.720515 42 H 8.875545 4.501300 2.595320 5.985997 6.038743 43 H 7.361097 2.554859 4.506132 5.764129 5.387771 44 H 4.140997 2.330212 6.142957 3.360022 2.075701 45 H 3.546227 3.864548 6.739872 2.712422 2.044605 46 H 4.204967 4.654570 5.513707 2.612735 5.166318 47 H 3.460738 4.388805 6.605680 3.936927 5.954449 48 H 4.608868 3.479224 4.909946 3.345570 5.238804 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.460302 6.420502 0.000000 9 N 9.099349 11.192287 7.608362 0.000000 10 C 1.319963 1.359457 5.745352 9.881316 0.000000 11 C 2.203666 1.320927 5.642489 11.255319 2.087685 12 C 2.436570 3.601551 3.342679 9.944531 3.473450 13 C 3.301628 4.373328 2.956258 9.954280 4.272126 14 C 4.627946 5.866951 2.475073 10.021957 5.724012 15 C 5.746694 6.875987 3.184991 10.363250 6.758285 16 C 4.749409 6.432357 1.302622 8.868711 6.008219 17 C 6.077120 8.070470 2.304990 7.743489 7.395460 18 C 5.269369 7.376063 1.379646 6.845372 6.575217 19 C 8.190359 10.339511 6.482805 1.142774 9.056817 20 C 5.630580 7.858880 2.463435 5.370695 6.858501 21 C 6.529280 8.782036 3.727977 4.814319 7.720154 22 C 7.234423 9.489814 4.872422 3.492316 8.318399 23 C 7.145350 9.357430 5.080334 2.578020 8.132089 24 C 6.330881 8.493228 4.246643 3.493790 7.313683 25 C 5.520555 7.703654 2.866947 4.815978 6.635125 26 C 4.001326 4.279229 4.421995 11.297944 4.596855 27 C 4.345832 4.333753 5.189891 11.476291 4.675357 28 C 5.410613 4.868933 6.540928 12.792165 5.491555 29 C 6.103580 5.331699 7.210205 13.874417 6.170621 30 C 5.864288 5.283590 6.682526 13.736494 6.111132 31 C 4.881516 4.776622 5.351548 12.513331 5.373341 32 H 2.099047 2.151112 6.377181 9.596400 1.080750 33 H 3.231786 2.148224 6.119413 12.193866 3.147341 34 H 3.249757 4.993407 1.934880 8.117276 4.367680 35 H 5.105225 6.104405 3.316444 10.914837 6.141910 36 H 6.949554 8.969975 3.347722 7.701857 8.257322 37 H 6.905578 9.115058 4.068412 5.618462 8.123511 38 H 8.060843 10.301294 5.829991 3.476613 9.116029 39 H 6.581187 8.627248 4.886159 3.479325 7.438917 40 H 5.117883 7.185450 2.521787 5.630357 6.202209 41 H 4.137112 4.406578 4.940682 10.677612 4.478364 42 H 7.040742 6.040213 8.284957 14.877804 6.980206 43 H 6.662494 5.963501 7.440650 14.644496 6.885134 44 H 3.261096 3.971283 4.036740 10.858287 4.124782 45 H 2.517826 4.195065 2.732441 9.095918 3.752531 46 H 5.641134 6.901596 3.006021 9.641880 6.636009 47 H 6.653365 7.873728 3.488859 10.562853 7.728792 48 H 6.076400 6.861166 4.187374 11.320625 6.939654 11 12 13 14 15 11 C 0.000000 12 C 2.523299 0.000000 13 C 3.343207 1.553624 0.000000 14 C 4.760933 2.549621 1.563909 0.000000 15 C 5.837700 3.921488 2.560135 1.535527 0.000000 16 C 5.441799 2.968084 2.521719 1.506454 2.487383 17 C 7.223960 4.778848 4.812920 3.917036 4.681746 18 C 6.664323 4.355490 4.258205 3.669433 4.360410 19 C 10.315933 8.889698 8.891410 8.911091 9.281070 20 C 7.363888 5.317317 5.262997 4.932218 5.497157 21 C 8.345926 6.347147 6.499606 6.140142 6.787162 22 C 9.213204 7.416831 7.560931 7.336485 7.903411 23 C 9.202357 7.601576 7.590022 7.529764 7.946251 24 C 8.320741 6.767868 6.565750 6.588933 6.884948 25 C 7.357216 5.581288 5.316871 5.229039 5.573823 26 C 3.218529 2.512491 1.526225 2.537732 3.003743 27 C 3.602274 3.568345 2.532883 3.628016 3.680508 28 C 4.237519 4.703465 3.806373 4.777731 4.683275 29 C 4.544865 5.064703 4.350715 5.132616 5.125491 30 C 4.241224 4.383400 3.849035 4.427211 4.659921 31 C 3.582666 3.107586 2.563056 3.125141 3.626770 32 H 3.131148 4.459863 5.200317 6.632833 7.612335 33 H 1.080500 2.856290 3.534319 4.814544 5.836667 34 H 4.356154 2.649661 1.924317 2.494099 3.083985 35 H 4.877688 2.750926 2.166393 1.092262 2.154862 36 H 8.149758 5.737750 5.872184 4.953594 5.681009 37 H 8.596180 6.504377 6.793069 6.307322 7.065360 38 H 10.049052 8.274489 8.520445 8.266912 8.882926 39 H 8.562331 7.224294 6.906253 7.063331 7.224130 40 H 6.810172 5.104747 4.605980 4.605434 4.798002 41 H 3.903683 3.807900 2.724660 3.869627 3.830538 42 H 5.369117 6.109408 5.433560 6.184250 6.093232 43 H 4.898723 5.066153 4.698265 5.101933 5.373601 44 H 2.737764 1.090461 2.189992 2.810317 4.228741 45 H 3.309990 1.090361 2.180615 2.759890 4.196869 46 H 6.016567 4.219010 2.780369 2.168992 1.091976 47 H 6.795673 4.716194 3.511184 2.172073 1.092418 48 H 5.800596 4.242843 2.824679 2.173882 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431522 0.000000 18 C 2.226657 1.366009 0.000000 19 C 7.735403 6.613952 5.702602 0.000000 20 C 3.596642 2.537704 1.474764 4.227922 0.000000 21 C 4.718265 3.033463 2.503695 3.719401 1.400206 22 C 5.973975 4.410686 3.775597 2.453386 2.420942 23 C 6.317053 5.203305 4.267364 1.435246 2.792676 24 C 5.537690 4.940468 3.764898 2.454046 2.420905 25 C 4.154778 3.758146 2.486990 3.720409 1.399735 26 C 3.866680 6.244674 5.750595 10.263610 6.752289 27 C 4.882094 7.242836 6.558161 10.506603 7.368782 28 C 6.137582 8.536093 7.911965 11.843307 8.750340 29 C 6.584900 8.991399 8.552892 12.886647 9.542288 30 C 5.873483 8.213664 7.955935 12.698192 9.081367 31 C 4.527346 6.848341 6.598721 11.454120 7.748268 32 H 6.802521 8.011434 7.102842 8.866002 7.176607 33 H 5.699512 7.616683 7.193189 11.223929 8.044973 34 H 2.460734 4.204648 3.184208 7.075984 3.779143 35 H 2.120028 4.266856 4.328974 9.790767 5.699054 36 H 3.489941 1.079741 2.208664 6.611334 2.940113 37 H 4.825184 2.750591 2.729343 4.584395 2.161066 38 H 6.861333 5.075846 4.648974 2.674526 3.403897 39 H 6.178682 5.877488 4.633596 2.675708 3.403920 40 H 3.776205 4.025421 2.686535 4.593909 2.150689 41 H 4.904086 7.146144 6.287550 9.750383 6.911464 42 H 7.650033 10.058991 9.630704 13.905840 10.614299 43 H 6.516793 8.771809 8.654519 13.588504 9.854836 44 H 3.359558 5.103002 4.954191 9.787249 6.060394 45 H 2.577016 3.933690 3.507960 8.028200 4.421212 46 H 2.771900 4.804654 4.204367 8.596256 5.106471 47 H 2.697275 4.496826 4.416275 9.471113 5.612624 48 H 3.440153 5.714294 5.413320 10.254361 6.540755 21 22 23 24 25 21 C 0.000000 22 C 1.385478 0.000000 23 C 2.407694 1.399683 0.000000 24 C 2.788634 2.426190 1.399088 0.000000 25 C 2.413974 2.788884 2.407857 1.386112 0.000000 26 C 8.013937 9.050485 9.002373 7.903405 6.699822 27 C 8.689142 9.592014 9.345030 8.133311 7.056268 28 C 10.072235 10.975537 10.706123 9.474515 8.421767 29 C 10.826371 11.829191 11.686827 10.511127 9.377148 30 C 10.299954 11.402860 11.423012 10.341756 9.118590 31 C 8.943091 10.070063 10.150061 9.119298 7.863893 32 H 7.949532 8.379320 8.086208 7.319941 6.834053 33 H 9.055159 10.009791 10.058060 9.159358 8.112833 34 H 5.103332 5.988224 5.822979 4.707345 3.524537 35 H 6.795235 8.063118 8.386427 7.533414 6.160749 36 H 2.939279 4.259512 5.272725 5.283360 4.283736 37 H 1.084431 2.133195 3.385659 3.872820 3.401617 38 H 2.147060 1.083882 2.157134 3.407825 3.872739 39 H 3.872604 3.407964 2.156579 1.083979 2.147721 40 H 3.395252 3.872395 3.390955 2.142491 1.083527 41 H 8.250687 9.038851 8.659903 7.395120 6.419656 42 H 11.904437 12.896286 12.726063 11.530786 10.418656 43 H 11.026058 12.181059 12.284794 11.250275 9.994571 44 H 7.007166 8.157391 8.469197 7.707931 6.483025 45 H 5.350610 6.436170 6.722788 6.011973 4.837070 46 H 6.462847 7.450963 7.324568 6.167496 4.936064 47 H 6.813264 7.971956 8.119973 7.152068 5.836220 48 H 7.844997 8.947999 8.942334 7.830409 6.547921 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824878 2.428752 1.385025 0.000000 30 C 2.442891 2.786026 2.381061 1.390393 0.000000 31 C 1.394830 2.378989 2.720755 2.393891 1.384242 32 H 5.568422 5.506181 6.290040 7.058645 7.108355 33 H 3.043486 3.529464 3.905944 3.894590 3.448903 34 H 3.196971 3.608687 4.993176 5.876756 5.635218 35 H 2.756973 4.037903 4.996208 5.053058 4.097568 36 H 7.298384 8.318094 9.606203 10.030998 9.208752 37 H 8.316130 9.131698 10.500209 11.139925 10.489312 38 H 10.024826 10.611264 11.995712 12.819132 12.346919 39 H 8.126749 8.172066 9.460598 10.590393 10.562781 40 H 5.888617 6.129790 7.474273 8.479385 8.312362 41 H 2.145784 1.081630 2.146196 3.402920 3.867552 42 H 3.907849 3.404513 2.147308 1.083162 2.162454 43 H 3.409950 3.868941 3.377688 2.162441 1.083413 44 H 2.749530 3.989827 4.925090 4.983481 4.054745 45 H 3.461425 4.470910 5.691878 6.121897 5.429877 46 H 3.331911 3.676092 4.768690 5.475317 5.248990 47 H 4.010608 4.741145 5.664805 5.989241 5.426889 48 H 2.668908 3.203260 3.954159 4.270066 3.877202 31 32 33 34 35 31 C 0.000000 32 H 6.411343 0.000000 33 H 2.987345 4.162019 0.000000 34 H 4.435212 5.003027 4.922621 0.000000 35 H 2.822531 7.124958 4.725337 3.495750 0.000000 36 H 7.845917 8.826060 8.547879 5.244769 5.211851 37 H 9.110592 8.420590 9.238916 5.637654 6.809538 38 H 10.999475 9.135469 10.849563 7.011406 8.931058 39 H 9.416600 7.352459 9.427804 4.988599 8.070030 40 H 7.115385 6.465792 7.526636 2.739344 5.620205 41 H 3.366896 5.164409 4.107906 3.168243 4.520403 42 H 3.386788 7.819787 4.657272 6.930027 6.060376 43 H 2.135443 7.901359 3.970259 6.556849 4.570441 44 H 2.817629 5.160309 2.702696 3.630719 2.565801 45 H 4.112197 4.601035 3.799559 2.536241 3.067946 46 H 4.259919 7.382392 6.172433 2.655666 3.061292 47 H 4.434804 8.581785 6.759949 3.898017 2.513944 48 H 3.079183 7.834443 5.639432 3.749430 2.474027 36 37 38 39 40 36 H 0.000000 37 H 2.328648 0.000000 38 H 4.723250 2.457570 0.000000 39 H 6.294911 4.956749 4.302573 0.000000 40 H 4.751494 4.297730 4.956258 2.472364 0.000000 41 H 8.222052 8.804622 10.080416 7.331025 5.447619 42 H 11.094643 12.222954 13.890770 11.569415 9.501411 43 H 9.717721 11.131575 13.093216 11.523983 9.230505 44 H 5.994201 7.018637 8.958933 8.226038 6.055765 45 H 4.840301 5.464744 7.253789 6.580075 4.535531 46 H 5.814949 6.898363 8.476819 6.391293 4.052652 47 H 5.387795 6.999925 8.903511 7.567031 5.171357 48 H 6.711359 8.125262 9.937869 8.093326 5.707475 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950548 2.519193 0.000000 44 H 4.472739 5.980509 4.534407 0.000000 45 H 4.540737 7.177210 6.085479 1.772347 0.000000 46 H 3.514631 6.435090 6.084066 4.762207 4.409019 47 H 4.909134 6.908529 6.008180 4.910428 4.851133 48 H 3.560404 5.171159 4.576380 4.425356 4.754864 46 47 48 46 H 0.000000 47 H 1.776163 0.000000 48 H 1.774346 1.771377 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321803 0.0730376 0.0655362 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0374716737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.9950124778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000352 0.000269 -0.000406 Rot= 1.000000 -0.000002 0.000018 0.000011 Ang= 0.00 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3636 3424. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3653 3583. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390181 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007052 0.000069435 -0.000011833 2 9 -0.000000703 -0.000000094 -0.000001560 3 9 0.000003630 0.000004432 0.000000105 4 8 -0.000015548 -0.000021965 -0.000014659 5 7 0.000028895 -0.000044360 -0.000044330 6 7 -0.000005524 0.000009686 0.000009282 7 7 0.000001844 0.000004140 0.000004103 8 7 0.000001011 0.000044950 0.000012164 9 7 0.029598505 -0.017260325 0.026616093 10 6 0.000000251 0.000002440 0.000001816 11 6 -0.000009534 0.000016600 0.000019116 12 6 -0.000006995 0.000024964 0.000008857 13 6 0.000000864 0.000035047 0.000017021 14 6 0.000010759 0.000056154 0.000012431 15 6 0.000011411 0.000009618 -0.000006234 16 6 -0.000048132 -0.000101879 -0.000046884 17 6 0.000015242 -0.000014789 -0.000005173 18 6 -0.000023107 0.000000008 0.000005482 19 6 -0.029021245 0.016917953 -0.026100166 20 6 0.000060703 -0.000033374 0.000057503 21 6 -0.000055240 0.000053301 -0.000133173 22 6 0.000375556 -0.000132446 -0.000170475 23 6 -0.000667595 0.000383816 -0.000605550 24 6 -0.000078995 0.000010705 0.000426621 25 6 -0.000127190 0.000064804 -0.000038737 26 6 -0.000008670 -0.000034739 -0.000010889 27 6 -0.000000978 0.000002085 -0.000001380 28 6 -0.000001797 0.000003057 0.000001797 29 6 -0.000001242 -0.000001792 -0.000001188 30 6 0.000007122 0.000015284 0.000006616 31 6 -0.000007129 -0.000010450 -0.000003530 32 1 0.000002511 -0.000003190 -0.000001744 33 1 0.000005527 -0.000008893 -0.000007663 34 1 0.000002360 0.000009417 0.000018594 35 1 -0.000012776 -0.000013625 0.000008101 36 1 0.000001035 -0.000019631 -0.000008322 37 1 -0.000019174 0.000004661 -0.000013256 38 1 0.000001115 -0.000000328 0.000012731 39 1 -0.000001293 -0.000033635 -0.000007505 40 1 -0.000024777 -0.000014384 -0.000015374 41 1 0.000002402 0.000006030 0.000002806 42 1 0.000001743 0.000005381 0.000002065 43 1 -0.000002403 -0.000002190 -0.000000677 44 1 -0.000002576 -0.000000528 0.000008638 45 1 0.000004969 -0.000004141 -0.000000503 46 1 -0.000000901 0.000000952 -0.000000314 47 1 -0.000001500 0.000001897 0.000001262 48 1 0.000000517 -0.000000056 -0.000002087 ------------------------------------------------------------------- Cartesian Forces: Max 0.029598505 RMS 0.005064519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043386707 RMS 0.002691481 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312183 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 -0.00002 0.00000 -0.00002 -0.00002 3.27642 R2 3.24695 0.00004 0.00000 0.00004 0.00004 3.24700 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65277 0.00000 0.00000 0.00000 0.00000 2.65277 R6 1.84014 0.00001 0.00000 0.00001 0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46160 0.00002 0.00000 0.00002 0.00002 2.46162 R14 2.60715 0.00001 0.00000 0.00001 0.00001 2.60717 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06048 R21 2.95536 -0.00001 0.00000 -0.00001 -0.00001 2.95535 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90173 0.00000 0.00000 0.00000 0.00000 2.90172 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06408 0.00000 0.00000 0.00000 0.00000 2.06407 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58138 0.00000 0.00000 0.00000 0.00000 2.58138 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78690 0.00006 0.00000 0.00007 0.00007 2.78697 R32 2.71222 0.00085 0.00000 0.00098 0.00098 2.71320 R33 2.64601 -0.00012 0.00000 -0.00013 -0.00013 2.64587 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61817 0.00015 0.00000 0.00017 0.00017 2.61835 R36 2.04928 0.00001 0.00000 0.00002 0.00002 2.04929 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04825 R39 2.64389 -0.00030 0.00000 -0.00035 -0.00035 2.64354 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04757 0.00001 0.00000 0.00001 0.00001 2.04758 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56306 -0.00001 0.00000 -0.00001 -0.00001 1.56306 A2 1.86172 -0.00001 0.00000 -0.00001 -0.00001 1.86171 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11152 0.00000 0.00000 0.00000 0.00000 2.11152 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25683 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95816 0.00002 0.00000 0.00003 0.00003 1.95819 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90177 0.00000 0.00000 0.00000 0.00000 1.90178 A17 1.85924 0.00000 0.00000 0.00000 0.00000 1.85924 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91787 A20 1.89753 0.00000 0.00000 0.00000 0.00000 1.89753 A21 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A22 1.92953 -0.00001 0.00000 -0.00001 -0.00001 1.92952 A23 1.86908 0.00000 0.00000 0.00000 0.00000 1.86908 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90811 -0.00001 0.00000 -0.00001 -0.00001 1.90810 A26 1.92705 0.00001 0.00000 0.00001 0.00001 1.92706 A27 1.94389 0.00000 0.00000 0.00000 0.00000 1.94389 A28 1.92716 -0.00002 0.00000 -0.00002 -0.00002 1.92715 A29 1.88455 0.00001 0.00000 0.00001 0.00001 1.88456 A30 1.91469 0.00001 0.00000 0.00001 0.00001 1.91471 A31 1.90256 0.00000 0.00000 0.00000 0.00000 1.90255 A32 1.88980 0.00000 0.00000 0.00000 0.00000 1.88980 A33 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89629 0.00000 0.00000 0.00000 0.00000 1.89629 A38 1.89107 0.00000 0.00000 0.00000 0.00000 1.89107 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14495 0.00001 0.00000 0.00002 0.00002 2.14496 A41 2.15352 -0.00001 0.00000 -0.00001 -0.00001 2.15351 A42 1.92613 0.00002 0.00000 0.00002 0.00002 1.92615 A43 2.10975 0.00000 0.00000 0.00000 0.00000 2.10974 A44 2.24710 -0.00001 0.00000 -0.00001 -0.00001 2.24709 A45 1.99273 -0.00003 0.00000 -0.00003 -0.00003 1.99269 A46 2.08181 0.00001 0.00000 0.00001 0.00001 2.08182 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20862 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11357 A49 2.09067 0.00004 0.00000 0.00005 0.00005 2.09072 A50 2.07900 -0.00009 0.00000 -0.00010 -0.00010 2.07890 A51 2.10660 -0.00001 0.00000 -0.00002 -0.00002 2.10659 A52 2.10019 -0.00001 0.00000 -0.00002 -0.00002 2.10017 A53 2.07625 0.00003 0.00000 0.00003 0.00003 2.07628 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09524 -0.00005 0.00000 -0.00005 -0.00005 2.09519 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09351 0.00003 0.00000 0.00003 0.00003 2.09354 A59 2.09781 -0.00007 0.00000 -0.00008 -0.00008 2.09772 A60 2.08837 0.00009 0.00000 0.00011 0.00011 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0.00000 0.00000 -0.00818 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.043387 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.033024 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.098255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994901 7.921199 6.672595 2 9 0 -2.009528 10.817303 2.839680 3 9 0 2.397920 9.468369 -0.011207 4 8 0 1.072558 8.393085 4.462931 5 7 0 1.123159 11.163463 5.086913 6 7 0 2.150848 10.896956 5.924389 7 7 0 2.717873 12.531874 4.468303 8 7 0 -0.510539 7.362167 6.486658 9 7 0 3.795305 4.287189 11.991118 10 6 0 3.078167 11.742213 5.514604 11 6 0 1.481817 12.133221 4.227279 12 6 0 -0.102067 10.395663 5.143387 13 6 0 -0.064724 9.169459 4.190090 14 6 0 -1.365502 8.320259 4.370745 15 6 0 -1.375429 7.105037 3.432140 16 6 0 -1.498521 7.860018 5.798990 17 6 0 -2.211145 7.230971 8.037017 18 6 0 -0.891294 7.007966 7.764552 19 6 0 2.997905 4.752462 11.273636 20 6 0 0.109756 6.432509 8.682042 21 6 0 -0.117510 6.385193 10.062799 22 6 0 0.823586 5.831895 10.916031 23 6 0 2.017891 5.323156 10.393128 24 6 0 2.260933 5.373531 9.016420 25 6 0 1.310234 5.925075 8.171721 26 6 0 0.058511 9.654251 2.748163 27 6 0 1.181061 9.325805 1.990303 28 6 0 1.303063 9.800210 0.694409 29 6 0 0.341995 10.602857 0.102463 30 6 0 -0.783571 10.936892 0.847255 31 6 0 -0.903843 10.461512 2.141734 32 1 0 4.046714 11.795416 5.991160 33 1 0 0.819725 12.513082 3.462544 34 1 0 0.912737 7.954235 5.317384 35 1 0 -2.220128 8.958464 4.135495 36 1 0 -2.760525 7.014647 8.941020 37 1 0 -1.028270 6.798095 10.482366 38 1 0 0.641892 5.800427 11.984120 39 1 0 3.187737 4.980612 8.614330 40 1 0 1.492863 5.960444 7.104276 41 1 0 1.954936 8.705017 2.421189 42 1 0 0.472300 10.956450 -0.913034 43 1 0 -1.567303 11.561745 0.436030 44 1 0 -0.940644 11.047889 4.897431 45 1 0 -0.210574 10.060147 6.175154 46 1 0 -0.495245 6.484206 3.611741 47 1 0 -2.271272 6.502781 3.599868 48 1 0 -1.368314 7.427590 2.388598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.904041 0.000000 3 F 8.726365 5.419665 0.000000 4 O 4.652903 4.243940 4.788604 0.000000 5 N 5.475863 3.870867 5.521701 2.840231 0.000000 6 N 5.991132 5.179817 6.110090 3.093209 1.352233 7 N 7.665051 5.285876 5.436308 4.453837 2.190511 8 N 2.553261 5.242650 7.424114 2.768476 4.367850 9 N 9.359466 12.652561 13.147362 8.996963 10.104036 10 C 7.267959 5.821968 6.013958 4.042913 2.083249 11 C 6.615262 3.980774 5.089739 3.769833 1.344632 12 C 4.102431 3.020473 5.803416 2.419314 1.447026 13 C 4.038182 2.884659 4.879022 1.403784 2.488254 14 C 2.848281 2.999026 5.889227 2.440888 3.845795 15 C 3.713402 3.812349 5.628511 2.951988 5.045002 16 C 1.733805 4.214757 7.178261 2.946126 4.277033 17 C 1.718236 6.317811 9.540615 4.990722 5.940134 18 C 2.539985 6.325809 8.794029 4.083623 5.338158 19 C 8.192936 11.532055 12.245303 7.959070 9.104457 20 C 3.986599 7.605983 9.488135 4.750973 6.027757 21 C 4.704485 8.683132 10.831388 6.066829 7.009320 22 C 6.078879 9.904962 11.623553 6.947242 7.905313 23 C 6.761677 10.171545 11.206132 6.744283 7.941388 24 C 6.293482 9.274891 9.913854 5.591440 7.089349 25 C 4.976552 7.961493 8.983223 4.461243 6.082084 26 C 5.265734 2.374415 3.622362 2.357808 2.980093 27 C 6.429263 3.622963 2.346724 2.644925 3.601296 28 C 7.598808 4.075527 1.344144 4.029255 4.602708 29 C 7.841734 3.614969 2.350917 4.942721 5.076341 30 C 6.922353 2.342441 3.607686 4.794714 4.654209 31 C 5.599501 1.355084 4.064865 3.684088 3.643563 32 H 8.065869 6.896855 6.645456 4.770425 3.124772 33 H 6.777992 3.356829 4.881386 4.247243 2.133570 34 H 4.136099 4.782866 5.735177 0.973767 3.224367 35 H 2.848344 2.275691 6.227480 3.356880 4.116404 36 H 2.454083 7.228453 10.619447 6.053585 6.866572 37 H 4.432082 8.690658 11.357121 6.571991 7.266085 38 H 6.777627 10.761963 12.665910 7.967159 8.750156 39 H 7.116347 9.717258 9.755186 5.775212 7.411667 40 H 4.916394 7.351367 7.984657 3.615398 5.592659 41 H 6.571887 4.511525 2.587565 2.246019 3.720470 42 H 8.875584 4.501298 2.595320 5.985996 6.038695 43 H 7.361138 2.554856 4.506133 5.764131 5.387758 44 H 4.140938 2.330241 6.142932 3.360023 2.075704 45 H 3.546127 3.864571 6.739844 2.712422 2.044607 46 H 4.205003 4.654552 5.513745 2.612728 5.166315 47 H 3.460809 4.388791 6.605749 3.936917 5.954445 48 H 4.608911 3.479193 4.910026 3.345578 5.238807 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.460254 6.420458 0.000000 9 N 9.121319 11.212869 7.635107 0.000000 10 C 1.319963 1.359457 5.745303 9.901358 0.000000 11 C 2.203664 1.320928 5.642450 11.277838 2.087684 12 C 2.436572 3.601555 3.342653 9.969673 3.473454 13 C 3.301635 4.373338 2.956228 9.979600 4.272138 14 C 4.627947 5.866956 2.475074 10.048366 5.724017 15 C 5.746702 6.875996 3.185001 10.389074 6.758296 16 C 4.749380 6.432336 1.302632 8.895625 6.008193 17 C 6.076975 8.070348 2.304969 7.770341 7.395315 18 C 5.269258 7.375968 1.379654 6.872459 6.575103 19 C 8.190650 10.339740 6.483433 1.169233 9.057014 20 C 5.630452 7.858761 2.463481 5.397745 6.858358 21 C 6.529004 8.781769 3.727967 4.840470 7.719850 22 C 7.234152 9.489533 4.872470 3.517534 8.318076 23 C 7.145247 9.357304 5.080456 2.604995 8.131941 24 C 6.330956 8.493294 4.246814 3.518986 7.313733 25 C 5.520574 7.703671 2.867034 4.842112 6.635130 26 C 4.001325 4.279230 4.421970 11.322597 4.596858 27 C 4.345806 4.333723 5.189855 11.499488 4.675332 28 C 5.410571 4.868876 6.540899 12.814847 5.491507 29 C 6.103545 5.331647 7.210190 13.897954 6.170578 30 C 5.864273 5.283566 6.682520 13.761190 6.111114 31 C 4.881519 4.776625 5.351542 12.538526 5.373346 32 H 2.099047 2.151112 6.377130 9.614374 1.080750 33 H 3.231784 2.148225 6.119379 12.217036 3.147340 34 H 3.249767 4.993420 1.934803 8.142183 4.367695 35 H 5.105224 6.104414 3.316448 10.941529 6.141915 36 H 6.949386 8.969829 3.347700 7.727938 8.257149 37 H 6.905259 9.114755 4.068403 5.643390 8.123163 38 H 8.060514 10.300950 5.830027 3.497706 9.115639 39 H 6.581341 8.627391 4.886312 3.500382 7.439056 40 H 5.118030 7.185589 2.521884 5.655285 6.202346 41 H 4.137075 4.406539 4.940633 10.699893 4.478328 42 H 7.040697 6.040145 8.284943 14.900958 6.980150 43 H 6.662483 5.963482 7.440653 14.669588 6.885120 44 H 3.261096 3.971286 4.036729 10.883780 4.124782 45 H 2.517826 4.195066 2.732419 9.121379 3.752531 46 H 5.641144 6.901602 3.006027 9.666936 6.636022 47 H 6.653368 7.873735 3.488879 10.588922 7.728800 48 H 6.076416 6.861182 4.187381 11.346078 6.939675 11 12 13 14 15 11 C 0.000000 12 C 2.523301 0.000000 13 C 3.343211 1.553623 0.000000 14 C 4.760934 2.549617 1.563905 0.000000 15 C 5.837700 3.921484 2.560132 1.535526 0.000000 16 C 5.441779 2.968063 2.521700 1.506453 2.487393 17 C 7.223858 4.778764 4.812869 3.917041 4.681791 18 C 6.664248 4.355442 4.258174 3.669457 4.360459 19 C 10.316262 8.890191 8.891916 8.911700 9.281687 20 C 7.363802 5.317286 5.262981 4.932268 5.497230 21 C 8.345716 6.347025 6.499511 6.140150 6.787207 22 C 9.213000 7.416753 7.560866 7.336540 7.903491 23 C 9.202285 7.601600 7.590060 7.529878 7.946387 24 C 8.320835 6.768010 6.565913 6.589122 6.885159 25 C 7.357251 5.581358 5.316946 5.229138 5.573932 26 C 3.218521 2.512484 1.526226 2.537739 3.003748 27 C 3.602236 3.568326 2.532881 3.628031 3.680536 28 C 4.237460 4.703442 3.806373 4.777755 4.683317 29 C 4.544812 5.064685 4.350718 5.132644 5.125529 30 C 4.241197 4.383392 3.849040 4.427233 4.659940 31 C 3.582664 3.107588 2.563062 3.125154 3.626771 32 H 3.131148 4.459867 5.200330 6.632838 7.612351 33 H 1.080500 2.856291 3.534316 4.814542 5.836658 34 H 4.356158 2.649655 1.924316 2.494087 3.083989 35 H 4.877694 2.750921 2.166394 1.092261 2.154859 36 H 8.149639 5.737655 5.872128 4.953597 5.681058 37 H 8.595941 6.504232 6.792975 6.307346 7.065438 38 H 10.048797 8.274376 8.520362 8.266962 8.883014 39 H 8.562488 7.224475 6.906435 7.063515 7.224317 40 H 6.810316 5.104905 4.606119 4.605558 4.798101 41 H 3.903638 3.807874 2.724655 3.869640 3.830573 42 H 5.369054 6.109387 5.433563 6.184281 6.093277 43 H 4.898703 5.066150 4.698271 5.101955 5.373616 44 H 2.737767 1.090461 2.189992 2.810314 4.228734 45 H 3.309991 1.090361 2.180613 2.759884 4.196866 46 H 6.016563 4.219007 2.780363 2.168991 1.091976 47 H 6.795673 4.716188 3.511180 2.172071 1.092418 48 H 5.800601 4.242842 2.824683 2.173885 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431522 0.000000 18 C 2.226691 1.366007 0.000000 19 C 7.736052 6.614598 5.703230 0.000000 20 C 3.596710 2.537751 1.474802 4.228513 0.000000 21 C 4.718302 3.033553 2.503703 3.719912 1.400135 22 C 5.974074 4.410864 3.775681 2.453716 2.420949 23 C 6.317193 5.203437 4.267476 1.435762 2.792751 24 C 5.537867 4.940526 3.764982 2.454359 2.420910 25 C 4.154872 3.758140 2.486999 3.720905 1.399666 26 C 3.866674 6.244646 5.750575 10.264076 6.752271 27 C 4.882088 7.242799 6.558124 10.506981 7.368733 28 C 6.137587 8.536073 7.911938 11.843661 8.750296 29 C 6.584914 8.991401 8.552886 12.887051 9.542270 30 C 5.873499 8.213677 7.955945 12.698667 9.081376 31 C 4.527354 6.848343 6.598729 11.454629 7.748282 32 H 6.802494 8.011273 7.102713 8.866101 7.176437 33 H 5.699496 7.616605 7.193133 11.224297 8.044910 34 H 2.460688 4.204539 3.184114 7.076454 3.779067 35 H 2.120027 4.266871 4.329006 9.791393 5.699113 36 H 3.489937 1.079739 2.208652 6.611966 2.940147 37 H 4.825228 2.750692 2.729344 4.584845 2.161000 38 H 6.861422 5.076012 4.649038 2.674662 3.403882 39 H 6.178846 5.877528 4.633658 2.675817 3.403904 40 H 3.776312 4.025410 2.686536 4.594337 2.150622 41 H 4.904072 7.146087 6.287491 9.750707 6.911386 42 H 7.650052 10.059000 9.630702 13.906224 10.614281 43 H 6.516814 8.771838 8.654544 13.589009 9.854862 44 H 3.359547 5.102944 4.954170 9.787776 6.060392 45 H 2.576989 3.933580 3.507902 8.028722 4.421182 46 H 2.771909 4.804689 4.204405 8.596841 5.106530 47 H 2.697289 4.496906 4.416349 9.471777 5.612728 48 H 3.440163 5.714338 5.413365 10.254954 6.540819 21 22 23 24 25 21 C 0.000000 22 C 1.385569 0.000000 23 C 2.407691 1.399503 0.000000 24 C 2.788433 2.425817 1.398904 0.000000 25 C 2.413781 2.788682 2.407849 1.386199 0.000000 26 C 8.013840 9.050404 9.002391 7.903561 6.699891 27 C 8.688998 9.591861 9.344996 8.133444 7.056314 28 C 10.072096 10.975380 10.706080 9.474644 8.421812 29 C 10.826271 11.829085 11.686815 10.511270 9.377209 30 C 10.299896 11.402815 11.423043 10.341917 9.118669 31 C 8.943041 10.070037 10.150110 9.119466 7.863977 32 H 7.949184 8.378931 8.086012 7.319961 6.834038 33 H 9.054988 10.009632 10.058013 9.159466 8.112878 34 H 5.103162 5.988081 5.822981 4.707497 3.524589 35 H 6.795268 8.063206 8.386551 7.533597 6.160846 36 H 2.939410 4.259744 5.272857 5.283369 4.283698 37 H 1.084439 2.133302 3.385632 3.872626 3.401447 38 H 2.147117 1.083890 2.156946 3.407459 3.872545 39 H 3.872411 3.407598 2.156385 1.083987 2.147774 40 H 3.395081 3.872200 3.390920 2.142590 1.083533 41 H 8.250504 9.038646 8.659836 7.395235 6.419683 42 H 11.904334 12.896171 12.726042 11.530925 10.418715 43 H 11.026028 12.181049 12.284845 11.250444 9.994658 44 H 7.007090 8.157367 8.469249 7.708081 6.483105 45 H 5.350489 6.436110 6.722830 6.012114 4.837143 46 H 6.462866 7.451005 7.324691 6.167712 4.936172 47 H 6.813369 7.972105 8.120148 7.152280 5.836331 48 H 7.845029 8.948060 8.942457 7.830621 6.548029 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405851 1.385383 0.000000 29 C 2.824879 2.428751 1.385025 0.000000 30 C 2.442892 2.786025 2.381061 1.390393 0.000000 31 C 1.394831 2.378989 2.720755 2.393892 1.384243 32 H 5.568428 5.506161 6.289996 7.058604 7.108339 33 H 3.043469 3.529418 3.905876 3.894526 3.448865 34 H 3.196976 3.608694 4.993184 5.876764 5.635225 35 H 2.756992 4.037929 4.996247 5.053103 4.097609 36 H 7.298353 8.318053 9.606181 10.031000 9.208767 37 H 8.316045 9.131571 10.500091 11.139848 10.489274 38 H 10.024729 10.611096 11.995540 12.819011 12.346861 39 H 8.126923 8.172220 9.460744 10.590551 10.562955 40 H 5.888743 6.129893 7.474371 8.479498 8.312490 41 H 2.145783 1.081630 2.146196 3.402920 3.867551 42 H 3.907851 3.404513 2.147307 1.083162 2.162455 43 H 3.409951 3.868940 3.377687 2.162441 1.083413 44 H 2.749526 3.989812 4.925071 4.983466 4.054740 45 H 3.461420 4.470893 5.691857 6.121882 5.429873 46 H 3.331906 3.676105 4.768713 5.475335 5.248993 47 H 4.010617 4.741177 5.664857 5.989293 5.426921 48 H 2.668921 3.203307 3.954221 4.270117 3.877224 31 32 33 34 35 31 C 0.000000 32 H 6.411349 0.000000 33 H 2.987334 4.162019 0.000000 34 H 4.435218 5.003045 4.922619 0.000000 35 H 2.822559 7.124963 4.725344 3.495737 0.000000 36 H 7.845918 8.825867 8.547787 5.244656 5.211864 37 H 9.110556 8.420190 9.238726 5.637481 6.809587 38 H 10.999435 9.135003 10.849360 7.011248 8.931140 39 H 9.416783 7.352579 9.427963 4.988778 8.070209 40 H 7.115521 6.465917 7.526778 2.739476 5.620328 41 H 3.366896 5.164378 4.107857 3.168249 4.520424 42 H 3.386789 7.819731 4.657198 6.930035 6.060426 43 H 2.135444 7.901346 3.970231 6.556856 4.570481 44 H 2.817633 5.160309 2.702701 3.630713 2.565798 45 H 4.112200 4.601035 3.799560 2.536230 3.067934 46 H 4.259910 7.382410 6.172419 2.655676 3.061289 47 H 4.434813 8.581795 6.759943 3.898011 2.513939 48 H 3.079182 7.834469 5.639425 3.749445 2.474028 36 37 38 39 40 36 H 0.000000 37 H 2.328808 0.000000 38 H 4.723476 2.457651 0.000000 39 H 6.294906 4.956563 4.302198 0.000000 40 H 4.751451 4.297588 4.956070 2.472435 0.000000 41 H 8.221990 8.804455 10.080197 7.331166 5.447705 42 H 11.094654 12.222878 13.890641 11.569568 9.501520 43 H 9.717754 11.131567 13.093193 11.524163 9.230639 44 H 5.994132 7.018541 8.958874 8.226222 6.055924 45 H 4.840179 5.464584 7.253688 6.580257 4.535695 46 H 5.814987 6.898415 8.476872 6.391483 4.052740 47 H 5.387883 7.000074 8.903679 7.567206 5.171432 48 H 6.711409 8.125329 9.937939 8.093519 5.707580 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950547 2.519193 0.000000 44 H 4.472718 5.980491 4.534408 0.000000 45 H 4.540712 7.177192 6.085479 1.772347 0.000000 46 H 3.514655 6.435114 6.084066 4.762203 4.409022 47 H 4.909171 6.908591 6.008208 4.910421 4.851126 48 H 3.560460 5.171217 4.576392 4.425349 4.754864 46 47 48 46 H 0.000000 47 H 1.776163 0.000000 48 H 1.774346 1.771378 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320337 0.0729862 0.0654852 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.1610689408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1186197476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000656 -0.000231 0.000347 Rot= 1.000000 0.000000 -0.000014 -0.000018 Ang= 0.00 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 8.55D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1362 731. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1362 731. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438147 A.U. after 11 cycles NFock= 11 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 0.000015900 0.000043913 0.000033587 2 9 -0.000001188 -0.000001485 0.000000679 3 9 0.000000461 0.000004923 0.000002349 4 8 -0.000019713 -0.000028384 -0.000004258 5 7 0.000026316 -0.000045977 -0.000043279 6 7 -0.000004506 0.000008069 0.000010864 7 7 -0.000001565 0.000002413 0.000003864 8 7 0.000013730 0.000028591 0.000013687 9 7 -0.015237123 0.008883205 -0.013706076 10 6 0.000000104 0.000001508 0.000002701 11 6 -0.000008177 0.000019516 0.000016651 12 6 -0.000004027 0.000027450 0.000008467 13 6 0.000005441 0.000040952 0.000014931 14 6 0.000009817 0.000059889 0.000008589 15 6 0.000010164 0.000003764 -0.000003183 16 6 -0.000010832 -0.000113476 -0.000033612 17 6 -0.000013402 -0.000003625 -0.000000412 18 6 0.000014527 0.000001272 -0.000007542 19 6 0.014939671 -0.008715409 0.013435501 20 6 -0.000036089 0.000013619 -0.000024262 21 6 0.000033430 -0.000016346 0.000070330 22 6 -0.000174916 0.000099815 0.000090832 23 6 0.000339392 -0.000205757 0.000309252 24 6 0.000055753 0.000024602 -0.000217262 25 6 0.000068406 -0.000030562 0.000018355 26 6 -0.000011230 -0.000035549 -0.000013222 27 6 0.000000033 0.000001530 -0.000000022 28 6 0.000001623 0.000002264 0.000000326 29 6 -0.000002368 -0.000001443 -0.000000535 30 6 0.000007908 0.000014691 0.000006296 31 6 -0.000006772 -0.000010159 -0.000004004 32 1 0.000002288 -0.000003228 -0.000001688 33 1 0.000005668 -0.000008553 -0.000007548 34 1 0.000011897 0.000017161 0.000004544 35 1 -0.000013105 -0.000013348 0.000009105 36 1 -0.000004798 -0.000018008 -0.000004514 37 1 0.000006205 -0.000009981 0.000004782 38 1 0.000001986 0.000001876 -0.000007075 39 1 -0.000019670 -0.000025964 -0.000003156 40 1 -0.000004205 -0.000024572 0.000002444 41 1 0.000002863 0.000005929 0.000001922 42 1 0.000001650 0.000005270 0.000002238 43 1 -0.000002325 -0.000002188 -0.000000515 44 1 -0.000002622 -0.000000709 0.000008426 45 1 0.000005804 -0.000001718 0.000000693 46 1 -0.000001118 0.000001207 -0.000000713 47 1 -0.000001340 0.000001217 -0.000000016 48 1 0.000000055 0.000001793 0.000001477 ------------------------------------------------------------------- Cartesian Forces: Max 0.015237123 RMS 0.002607425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022336868 RMS 0.001385687 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312419 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27642 0.00001 0.00000 0.00002 0.00002 3.27644 R2 3.24700 -0.00002 0.00000 -0.00004 -0.00004 3.24695 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65277 0.00000 0.00000 0.00000 0.00000 2.65277 R6 1.84015 -0.00001 0.00000 -0.00001 -0.00001 1.84014 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46162 -0.00001 0.00000 -0.00002 -0.00002 2.46160 R14 2.60717 -0.00001 0.00000 -0.00002 -0.00002 2.60715 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R20 2.06048 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95535 0.00000 0.00000 0.00001 0.00001 2.95536 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90172 0.00000 0.00000 0.00000 0.00000 2.90172 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06407 0.00000 0.00000 0.00000 0.00000 2.06407 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58138 0.00000 0.00000 0.00000 0.00000 2.58138 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78697 -0.00003 0.00000 -0.00007 -0.00007 2.78690 R32 2.71320 -0.00044 0.00000 -0.00098 -0.00098 2.71222 R33 2.64587 0.00006 0.00000 0.00013 0.00013 2.64600 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61835 -0.00008 0.00000 -0.00017 -0.00017 2.61818 R36 2.04929 -0.00001 0.00000 -0.00001 -0.00001 2.04928 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64354 0.00016 0.00000 0.00035 0.00035 2.64389 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04758 0.00000 0.00000 -0.00001 -0.00001 2.04757 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56306 0.00000 0.00000 0.00001 0.00001 1.56306 A2 1.86171 0.00001 0.00000 0.00001 0.00001 1.86172 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11152 0.00000 0.00000 0.00000 0.00000 2.11152 A5 2.25683 0.00000 0.00000 0.00000 0.00000 2.25684 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95819 -0.00001 0.00000 -0.00003 -0.00003 1.95816 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90178 0.00000 0.00000 0.00000 0.00000 1.90178 A17 1.85924 0.00000 0.00000 0.00000 0.00000 1.85924 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91787 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89753 0.00000 0.00000 0.00000 0.00000 1.89753 A21 1.91422 0.00000 0.00000 0.00000 0.00000 1.91423 A22 1.92952 0.00000 0.00000 0.00000 0.00000 1.92953 A23 1.86908 0.00000 0.00000 0.00000 0.00000 1.86908 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90810 0.00000 0.00000 -0.00001 -0.00001 1.90810 A26 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A27 1.94389 0.00000 0.00000 0.00000 0.00000 1.94389 A28 1.92715 0.00000 0.00000 0.00001 0.00001 1.92715 A29 1.88456 0.00000 0.00000 0.00000 0.00000 1.88455 A30 1.91471 0.00000 0.00000 0.00000 0.00000 1.91471 A31 1.90255 0.00000 0.00000 0.00001 0.00001 1.90256 A32 1.88980 0.00000 0.00000 -0.00001 -0.00001 1.88979 A33 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89629 0.00000 0.00000 0.00000 0.00000 1.89629 A38 1.89107 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 -0.00001 0.00000 -0.00002 -0.00002 2.14495 A41 2.15351 0.00001 0.00000 0.00001 0.00001 2.15352 A42 1.92615 -0.00001 0.00000 -0.00002 -0.00002 1.92613 A43 2.10974 0.00001 0.00000 0.00001 0.00001 2.10976 A44 2.24709 0.00000 0.00000 0.00001 0.00001 2.24710 A45 1.99269 0.00002 0.00000 0.00004 0.00004 1.99273 A46 2.08182 -0.00001 0.00000 -0.00001 -0.00001 2.08181 A47 2.20862 -0.00001 0.00000 -0.00002 -0.00002 2.20860 A48 2.11357 -0.00002 0.00000 -0.00005 -0.00005 2.11352 A49 2.09072 -0.00003 0.00000 -0.00006 -0.00006 2.09066 A50 2.07890 0.00005 0.00000 0.00011 0.00011 2.07901 A51 2.10659 0.00001 0.00000 0.00001 0.00001 2.10660 A52 2.10017 0.00001 0.00000 0.00001 0.00001 2.10019 A53 2.07628 -0.00001 0.00000 -0.00003 -0.00003 2.07625 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09519 0.00002 0.00000 0.00006 0.00006 2.09524 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09354 -0.00002 0.00000 -0.00003 -0.00003 2.09351 A59 2.09772 0.00004 0.00000 0.00009 0.00009 2.09781 A60 2.08848 -0.00005 0.00000 -0.00011 -0.00011 2.08837 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09973 A63 2.10633 0.00001 0.00000 0.00001 0.00001 2.10634 A64 2.08509 0.00001 0.00000 0.00001 0.00001 2.08510 A65 2.09175 -0.00001 0.00000 -0.00002 -0.00002 2.09173 A66 2.09894 0.00000 0.00000 0.00000 0.00000 2.09894 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14104 -0.00001 0.00000 -0.00002 -0.00002 3.14103 A85 3.14236 0.00001 0.00000 0.00001 0.00001 3.14237 D1 0.00052 0.00000 0.00000 -0.00001 -0.00001 0.00051 D2 3.12552 0.00003 0.00000 0.00007 0.00007 3.12559 D3 0.00778 0.00000 0.00000 0.00001 0.00001 0.00779 D4 -3.11385 0.00001 0.00000 0.00002 0.00002 -3.11383 D5 1.25139 -0.00001 0.00000 -0.00002 -0.00002 1.25137 D6 -0.86286 -0.00001 0.00000 -0.00003 -0.00003 -0.86289 D7 -2.96301 -0.00001 0.00000 -0.00003 -0.00003 -2.96304 D8 0.00561 0.00000 0.00000 0.00000 0.00000 0.00560 D9 3.08463 0.00001 0.00000 0.00003 0.00003 3.08466 D10 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00683 D11 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D12 -3.07909 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0.00000 0.94553 D31 3.06836 0.00000 0.00000 0.00000 0.00000 3.06837 D32 -1.09894 0.00000 0.00000 0.00000 0.00000 -1.09894 D33 3.07071 0.00000 0.00000 0.00000 0.00000 3.07071 D34 -1.08964 0.00000 0.00000 0.00001 0.00001 -1.08963 D35 1.02624 0.00000 0.00000 0.00001 0.00001 1.02625 D36 -1.11720 0.00000 0.00000 0.00000 0.00000 -1.11720 D37 1.00563 0.00000 0.00000 0.00001 0.00001 1.00564 D38 3.12152 0.00000 0.00000 0.00001 0.00001 3.12152 D39 -1.03969 -0.00001 0.00000 -0.00001 -0.00001 -1.03970 D40 1.09214 0.00000 0.00000 -0.00001 -0.00001 1.09213 D41 -3.12801 -0.00001 0.00000 -0.00002 -0.00002 -3.12803 D42 3.12986 -0.00001 0.00000 -0.00002 -0.00002 3.12984 D43 -1.02150 -0.00001 0.00000 -0.00001 -0.00001 -1.02152 D44 1.04153 -0.00001 0.00000 -0.00002 -0.00002 1.04151 D45 1.02542 -0.00001 0.00000 -0.00001 -0.00001 1.02541 D46 -3.12594 0.00000 0.00000 -0.00001 -0.00001 -3.12595 D47 -1.06290 -0.00001 0.00000 -0.00002 -0.00002 -1.06292 D48 -0.02766 -0.00002 0.00000 -0.00005 -0.00005 -0.02771 D49 -3.13804 -0.00001 0.00000 -0.00002 -0.00002 -3.13806 D50 2.04509 -0.00002 0.00000 -0.00005 -0.00005 2.04504 D51 -1.06529 -0.00001 0.00000 -0.00002 -0.00002 -1.06531 D52 -2.12938 -0.00002 0.00000 -0.00005 -0.00005 -2.12944 D53 1.04342 -0.00001 0.00000 -0.00002 -0.00002 1.04340 D54 1.00572 0.00000 0.00000 0.00000 0.00000 1.00572 D55 3.10255 0.00000 0.00000 0.00000 0.00000 3.10256 D56 -1.08948 0.00000 0.00000 0.00001 0.00001 -1.08948 D57 -1.13328 0.00000 0.00000 -0.00001 -0.00001 -1.13329 D58 0.96356 0.00000 0.00000 -0.00001 -0.00001 0.96355 D59 3.05471 0.00000 0.00000 0.00000 0.00000 3.05470 D60 3.08334 0.00000 0.00000 0.00000 0.00000 3.08334 D61 -1.10301 0.00000 0.00000 0.00000 0.00000 -1.10301 D62 0.98814 0.00000 0.00000 0.00000 0.00000 0.98814 D63 2.37616 -0.00005 0.00000 -0.00010 -0.00010 2.37606 D64 -0.78362 -0.00001 0.00000 -0.00001 -0.00001 -0.78363 D65 -1.75812 -0.00004 0.00000 -0.00010 -0.00010 -1.75822 D66 1.36528 0.00000 0.00000 -0.00001 -0.00001 1.36527 D67 0.31634 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0.00000 -0.00003 -0.00003 0.00758 D86 3.13941 -0.00001 0.00000 -0.00001 -0.00001 3.13940 D87 -3.11565 -0.00001 0.00000 -0.00002 -0.00002 -3.11566 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13834 0.00001 0.00000 0.00003 0.00003 3.13837 D90 0.00065 0.00001 0.00000 0.00002 0.00002 0.00067 D91 0.00651 0.00000 0.00000 0.00001 0.00001 0.00652 D92 -3.13117 0.00000 0.00000 -0.00001 -0.00001 -3.13118 D93 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D94 0.00170 0.00001 0.00000 0.00002 0.00002 0.00172 D95 -0.00461 0.00001 0.00000 0.00001 0.00001 -0.00460 D96 3.13938 0.00002 0.00000 0.00004 0.00004 3.13941 D97 0.00035 -0.00001 0.00000 -0.00002 -0.00002 0.00033 D98 -3.13543 0.00001 0.00000 0.00002 0.00002 -3.13541 D99 3.13954 -0.00002 0.00000 -0.00005 -0.00005 3.13949 D100 0.00376 0.00000 0.00000 -0.00001 -0.00001 0.00375 D101 -3.11053 0.00002 0.00000 0.00004 0.00004 -3.11049 D102 0.02554 0.00001 0.00000 0.00001 0.00001 0.02555 D103 0.00152 0.00001 0.00000 0.00001 0.00001 0.00154 D104 3.13759 -0.00001 0.00000 -0.00002 -0.00002 3.13758 D105 -0.02202 -0.00001 0.00000 -0.00003 -0.00003 -0.02205 D106 3.10933 -0.00002 0.00000 -0.00004 -0.00004 3.10929 D107 -3.13333 0.00000 0.00000 0.00000 0.00000 -3.13333 D108 -0.00198 0.00000 0.00000 -0.00001 -0.00001 -0.00199 D109 3.13980 -0.00001 0.00000 -0.00002 -0.00002 3.13978 D110 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D111 0.00377 0.00000 0.00000 0.00001 0.00001 0.00378 D112 -3.13611 0.00001 0.00000 0.00002 0.00002 -3.13609 D113 -3.14088 0.00001 0.00000 0.00001 0.00001 -3.14087 D114 0.00013 0.00000 0.00000 0.00001 0.00001 0.00013 D115 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00102 D116 3.14000 0.00000 0.00000 -0.00001 -0.00001 3.13999 D117 0.00059 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14041 0.00000 0.00000 0.00001 0.00001 -3.14040 D120 0.00020 0.00000 0.00000 0.00001 0.00001 0.00021 D121 3.13245 0.00000 0.00000 -0.00001 -0.00001 3.13245 D122 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00818 0.00000 0.00000 -0.00001 -0.00001 -0.00819 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.022337 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032867 0.000006 NO RMS Displacement 0.003124 0.000004 NO Predicted change in Energy=-6.473007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994311 7.920775 6.673232 2 9 0 -2.009515 10.816807 2.840234 3 9 0 2.397924 9.468496 -0.010957 4 8 0 1.072933 8.392881 4.463209 5 7 0 1.123366 11.163257 5.087217 6 7 0 2.151132 10.896840 5.924626 7 7 0 2.717910 12.531822 4.468516 8 7 0 -0.509956 7.361771 6.487055 9 7 0 3.777912 4.297896 11.974660 10 6 0 3.078346 11.742185 5.514787 11 6 0 1.481876 12.133058 4.227568 12 6 0 -0.101793 10.395362 5.143786 13 6 0 -0.064434 9.169168 4.190476 14 6 0 -1.365136 8.319864 4.371228 15 6 0 -1.375053 7.104667 3.432593 16 6 0 -1.498008 7.859577 5.799474 17 6 0 -2.210435 7.230608 8.037588 18 6 0 -0.890609 7.007619 7.764984 19 6 0 2.998512 4.752607 11.273443 20 6 0 0.110509 6.432238 8.682387 21 6 0 -0.116647 6.385134 10.063240 22 6 0 0.824433 5.831972 10.916429 23 6 0 2.018771 5.323043 10.393304 24 6 0 2.261706 5.373194 9.016382 25 6 0 1.310929 5.924672 8.171869 26 6 0 0.058646 9.653990 2.748546 27 6 0 1.181187 9.325694 1.990608 28 6 0 1.303064 9.800172 0.694728 29 6 0 0.341874 10.602738 0.102872 30 6 0 -0.783689 10.936614 0.847740 31 6 0 -0.903834 10.461166 2.142206 32 1 0 4.046920 11.795473 5.991279 33 1 0 0.819702 12.512860 3.462876 34 1 0 0.913243 7.954025 5.317676 35 1 0 -2.219828 8.958017 4.136075 36 1 0 -2.759724 7.014291 8.941651 37 1 0 -1.027337 6.798139 10.482836 38 1 0 0.642876 5.800663 11.984537 39 1 0 3.188404 4.980142 8.614199 40 1 0 1.493358 5.959888 7.104390 41 1 0 1.955163 8.704989 2.421429 42 1 0 0.472085 10.956396 -0.912614 43 1 0 -1.567515 11.561395 0.436585 44 1 0 -0.940446 11.047522 4.897908 45 1 0 -0.210185 10.059831 6.175561 46 1 0 -0.494807 6.483898 3.612102 47 1 0 -2.270836 6.502339 3.600379 48 1 0 -1.368050 7.427251 2.389060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903947 0.000000 3 F 8.726398 5.419663 0.000000 4 O 4.652909 4.243931 4.788602 0.000000 5 N 5.475801 3.870905 5.521602 2.840231 0.000000 6 N 5.991073 5.179852 6.110009 3.093228 1.352234 7 N 7.664985 5.285937 5.436179 4.453853 2.190509 8 N 2.553266 5.242638 7.424164 2.768516 4.367904 9 N 9.332385 12.626490 13.126099 8.972609 10.080510 10 C 7.267897 5.822018 6.013858 4.042936 2.083247 11 C 6.615198 3.980833 5.089610 3.769838 1.344633 12 C 4.102370 3.020492 5.803365 2.419317 1.447024 13 C 4.038161 2.884650 4.879020 1.403784 2.488253 14 C 2.848281 2.998981 5.889272 2.440896 3.845798 15 C 3.713458 3.812271 5.628595 2.952000 5.045001 16 C 1.733817 4.214730 7.178301 2.946142 4.277056 17 C 1.718214 6.317727 9.540660 4.990748 5.940088 18 C 2.539949 6.325743 8.794067 4.083646 5.338152 19 C 8.192262 11.531430 12.244917 7.958563 9.103955 20 C 3.986522 7.605898 9.488169 4.750983 6.027741 21 C 4.704391 8.683000 10.831418 6.066835 7.009201 22 C 6.078703 9.904785 11.623594 6.947233 7.905168 23 C 6.761520 10.171402 11.206123 6.744223 7.941311 24 C 6.293348 9.274753 9.913773 5.591339 7.089357 25 C 4.976488 7.961448 8.983255 4.461262 6.082189 26 C 5.265713 2.374413 3.622359 2.357805 2.980083 27 C 6.429273 3.622962 2.346722 2.644923 3.601245 28 C 7.598820 4.075527 1.344142 4.029252 4.602635 29 C 7.841727 3.614969 2.350916 4.942718 5.076279 30 C 6.922318 2.342442 3.607685 4.794709 4.654179 31 C 5.599453 1.355084 4.064863 3.684083 3.643565 32 H 8.065809 6.896904 6.645363 4.770454 3.124771 33 H 6.777929 3.356895 4.881235 4.247237 2.133571 34 H 4.136136 4.782861 5.735175 0.973761 3.224350 35 H 2.848308 2.275640 6.227527 3.356884 4.116395 36 H 2.454072 7.228363 10.619493 6.053611 6.866511 37 H 4.431973 8.690439 11.357065 6.571929 7.265844 38 H 6.777461 10.761746 12.665902 7.967115 8.749933 39 H 7.116224 9.717185 9.755178 5.775182 7.411808 40 H 4.916315 7.351382 7.984781 3.615529 5.592936 41 H 6.571918 4.511524 2.587563 2.246020 3.720402 42 H 8.875582 4.501299 2.595320 5.985992 6.038620 43 H 7.361088 2.554859 4.506132 5.764126 5.387739 44 H 4.140855 2.330271 6.142881 3.360026 2.075705 45 H 3.546067 3.864584 6.739801 2.712428 2.044603 46 H 4.205075 4.654484 5.513826 2.612740 5.166319 47 H 3.460897 4.388706 6.605842 3.936930 5.954448 48 H 4.608950 3.479098 4.910124 3.345584 5.238792 6 7 8 9 10 6 N 0.000000 7 N 2.261562 0.000000 8 N 4.460317 6.420518 0.000000 9 N 9.099197 11.192111 7.608348 0.000000 10 C 1.319963 1.359457 5.745367 9.881133 0.000000 11 C 2.203666 1.320927 5.642504 11.255175 2.087685 12 C 2.436568 3.601552 3.342700 9.944448 3.473451 13 C 3.301645 4.373350 2.956256 9.954217 4.272152 14 C 4.627957 5.866969 2.475075 10.021944 5.724032 15 C 5.746720 6.876009 3.185001 10.363297 6.758319 16 C 4.749405 6.432362 1.302623 8.868700 6.008220 17 C 6.076934 8.070299 2.304991 7.743490 7.395272 18 C 5.269264 7.375970 1.379646 6.845368 6.575112 19 C 8.190207 10.339340 6.482792 1.142774 9.056638 20 C 5.630457 7.858764 2.463430 5.370692 6.858372 21 C 6.528892 8.781652 3.727950 4.814321 7.719740 22 C 7.234025 9.489406 4.872395 3.492317 8.317961 23 C 7.145195 9.357265 5.080321 2.578020 8.131913 24 C 6.331022 8.493360 4.246650 3.493789 7.313830 25 C 5.520733 7.703820 2.866962 4.815976 6.635307 26 C 4.001332 4.279241 4.421993 11.297870 4.596872 27 C 4.345778 4.333683 5.189894 11.476195 4.675306 28 C 5.410520 4.868796 6.540939 12.792059 5.491449 29 C 6.103502 5.331582 7.210220 13.874320 6.170531 30 C 5.864258 5.283550 6.682537 13.736416 6.111103 31 C 4.881530 4.776648 5.351552 12.513265 5.373367 32 H 2.099047 2.151112 6.377196 9.596191 1.080750 33 H 3.231786 2.148224 6.119425 12.193733 3.147341 34 H 3.249756 4.993408 1.934866 8.117207 4.367686 35 H 5.105218 6.104413 3.316440 10.914808 6.141913 36 H 6.949326 8.969758 3.347721 7.701859 8.257084 37 H 6.905020 9.114496 4.068370 5.618468 8.122914 38 H 8.060297 10.300721 5.829957 3.476615 9.115419 39 H 6.581569 8.627626 4.886181 3.479322 7.439334 40 H 5.118398 7.185936 2.521834 5.630358 6.202740 41 H 4.137028 4.406473 4.940684 10.677504 4.478277 42 H 7.040639 6.040055 8.284977 14.877700 6.980082 43 H 6.662474 5.963477 7.440663 14.644425 6.885118 44 H 3.261090 3.971284 4.036764 10.858212 4.124777 45 H 2.517811 4.195055 2.732475 9.095843 3.752515 46 H 5.641172 6.901622 3.006035 9.641946 6.636054 47 H 6.653388 7.873749 3.488871 10.562931 7.728823 48 H 6.076423 6.861185 4.187382 11.320667 6.939687 11 12 13 14 15 11 C 0.000000 12 C 2.523302 0.000000 13 C 3.343216 1.553624 0.000000 14 C 4.760941 2.549622 1.563910 0.000000 15 C 5.837700 3.921485 2.560132 1.535526 0.000000 16 C 5.441804 2.968088 2.521713 1.506454 2.487394 17 C 7.223809 4.778716 4.812858 3.917040 4.681848 18 C 6.664242 4.355423 4.258165 3.669433 4.360472 19 C 10.315793 8.889616 8.891348 8.911078 9.281120 20 C 7.363789 5.317247 5.262951 4.932215 5.497216 21 C 8.345595 6.346902 6.499456 6.140106 6.787252 22 C 9.212859 7.416591 7.560781 7.336448 7.903499 23 C 9.202220 7.601490 7.589961 7.529752 7.946303 24 C 8.320855 6.767961 6.565799 6.588953 6.884963 25 C 7.357362 5.581410 5.316942 5.229067 5.573834 26 C 3.218519 2.512479 1.526225 2.537744 3.003741 27 C 3.602179 3.568299 2.532882 3.628058 3.680577 28 C 4.237368 4.703402 3.806372 4.777788 4.683371 29 C 4.544734 5.064648 4.350715 5.132666 5.125562 30 C 4.241168 4.383372 3.849035 4.427237 4.659935 31 C 3.582677 3.107585 2.563057 3.125142 3.626738 32 H 3.131148 4.459863 5.200347 6.632856 7.612380 33 H 1.080500 2.856293 3.534314 4.814544 5.836644 34 H 4.356144 2.649654 1.924320 2.494116 3.084031 35 H 4.877691 2.750912 2.166395 1.092261 2.154863 36 H 8.149571 5.737596 5.872116 4.953600 5.681126 37 H 8.595690 6.504006 6.792846 6.307258 7.065465 38 H 10.048568 8.274157 8.520241 8.266860 8.883030 39 H 8.562649 7.224526 6.906390 7.063375 7.224112 40 H 6.810599 5.105086 4.606202 4.605503 4.797958 41 H 3.903562 3.807842 2.724658 3.869680 3.830643 42 H 5.368956 6.109344 5.433559 6.184309 6.093321 43 H 4.898688 5.066134 4.698265 5.101950 5.373596 44 H 2.737771 1.090461 2.189993 2.810314 4.228727 45 H 3.309987 1.090362 2.180616 2.759894 4.196878 46 H 6.016567 4.219013 2.780362 2.168990 1.091976 47 H 6.795676 4.716194 3.511183 2.172073 1.092418 48 H 5.800587 4.242830 2.824675 2.173881 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431524 0.000000 18 C 2.226656 1.366008 0.000000 19 C 7.735392 6.613953 5.702598 0.000000 20 C 3.596639 2.537704 1.474764 4.227918 0.000000 21 C 4.718246 3.033486 2.503694 3.719402 1.400205 22 C 5.973956 4.410707 3.775595 2.453387 2.420940 23 C 6.317042 5.203306 4.267360 1.435247 2.792672 24 C 5.537693 4.940452 3.764894 2.454045 2.420903 25 C 4.154786 3.758125 2.486986 3.720408 1.399736 26 C 3.866684 6.244635 5.750566 10.263539 6.752247 27 C 4.882114 7.242821 6.558142 10.506513 7.368741 28 C 6.137617 8.536095 7.911957 11.843211 8.750306 29 C 6.584935 8.991399 8.552886 12.886560 9.542257 30 C 5.873506 8.213647 7.955922 12.698120 9.081336 31 C 4.527352 6.848302 6.598696 11.454058 7.748233 32 H 6.802521 8.011234 7.102730 8.865798 7.176467 33 H 5.699518 7.616555 7.193120 11.223801 8.044887 34 H 2.460728 4.204595 3.184161 7.075915 3.779086 35 H 2.120021 4.266830 4.328956 9.790739 5.699033 36 H 3.489944 1.079741 2.208660 6.611335 2.940109 37 H 4.825150 2.750634 2.729341 4.584400 2.161064 38 H 6.861307 5.075878 4.648973 2.674527 3.403895 39 H 6.178696 5.877460 4.633592 2.675707 3.403919 40 H 3.776228 4.025378 2.686526 4.593910 2.150688 41 H 4.904110 7.146135 6.287532 9.750284 6.911420 42 H 7.650077 10.059002 9.630705 13.905748 10.614272 43 H 6.516814 8.771790 8.654508 13.588439 9.854809 44 H 3.359566 5.102871 4.954132 9.787174 6.060332 45 H 2.577023 3.933528 3.507883 8.028123 4.421136 46 H 2.771913 4.804777 4.204446 8.596324 5.106551 47 H 2.697291 4.496982 4.416364 9.471193 5.612711 48 H 3.440162 5.714380 5.413372 10.254405 6.540806 21 22 23 24 25 21 C 0.000000 22 C 1.385479 0.000000 23 C 2.407694 1.399683 0.000000 24 C 2.788637 2.426192 1.399088 0.000000 25 C 2.413976 2.788885 2.407857 1.386112 0.000000 26 C 8.013794 9.050335 9.002307 7.903446 6.699885 27 C 8.688996 9.591853 9.344949 8.133344 7.056329 28 C 10.072093 10.975375 10.706040 9.474547 8.421828 29 C 10.826235 11.829036 11.686752 10.511163 9.377211 30 C 10.299822 11.402715 11.422949 10.341797 9.118654 31 C 8.942957 10.069922 10.150003 9.119342 7.863955 32 H 7.949083 8.378835 8.086011 7.320103 6.834246 33 H 9.054865 10.009483 10.057936 9.159456 8.112961 34 H 5.103182 5.988074 5.822908 4.707384 3.524605 35 H 6.795173 8.063057 8.386399 7.533425 6.160768 36 H 2.939329 4.259555 5.272726 5.283326 4.283696 37 H 1.084432 2.133199 3.385662 3.872823 3.401618 38 H 2.147060 1.083882 2.157135 3.407827 3.872740 39 H 3.872606 3.407966 2.156580 1.083979 2.147721 40 H 3.395253 3.872397 3.390957 2.142494 1.083527 41 H 8.250538 9.038683 8.659815 7.395148 6.419716 42 H 11.904302 12.896128 12.725985 11.530822 10.418720 43 H 11.025932 12.180921 12.284736 11.250319 9.994634 44 H 7.006936 8.157165 8.469120 7.708021 6.483139 45 H 5.350345 6.435919 6.722705 6.012077 4.837207 46 H 6.462967 7.451080 7.324641 6.167517 4.936081 47 H 6.813431 7.972118 8.120056 7.152062 5.836203 48 H 7.845065 8.948067 8.942381 7.830432 6.547942 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824878 2.428752 1.385025 0.000000 30 C 2.442891 2.786026 2.381061 1.390393 0.000000 31 C 1.394830 2.378989 2.720755 2.393891 1.384242 32 H 5.568447 5.506143 6.289946 7.058564 7.108334 33 H 3.043454 3.529344 3.905760 3.894421 3.448818 34 H 3.196975 3.608692 4.993182 5.876762 5.635224 35 H 2.757002 4.037959 4.996285 5.053133 4.097620 36 H 7.298340 8.318074 9.606201 10.030996 9.208730 37 H 8.315918 9.131487 10.500002 11.139721 10.489109 38 H 10.024619 10.611044 11.995487 12.818912 12.346714 39 H 8.126877 8.172191 9.460719 10.590516 10.562905 40 H 5.888817 6.129998 7.474474 8.479578 8.312546 41 H 2.145783 1.081630 2.146196 3.402920 3.867552 42 H 3.907850 3.404513 2.147308 1.083162 2.162454 43 H 3.409950 3.868941 3.377688 2.162441 1.083413 44 H 2.749522 3.989788 4.925032 4.983428 4.054718 45 H 3.461417 4.470873 5.691825 6.121852 5.429855 46 H 3.331895 3.676140 4.768761 5.475361 5.248983 47 H 4.010612 4.741219 5.664916 5.989331 5.426916 48 H 2.668906 3.203351 3.954284 4.270154 3.877212 31 32 33 34 35 31 C 0.000000 32 H 6.411374 0.000000 33 H 2.987339 4.162020 0.000000 34 H 4.435216 5.003039 4.922602 0.000000 35 H 2.822554 7.124962 4.725341 3.495757 0.000000 36 H 7.845873 8.825803 8.547720 5.244709 5.211825 37 H 9.110386 8.419948 9.238476 5.637447 6.809441 38 H 10.999277 9.134791 10.849128 7.011213 8.930976 39 H 9.416726 7.352924 9.428082 4.988727 8.070072 40 H 7.115568 6.466355 7.527010 2.739610 5.620269 41 H 3.366896 5.164336 4.107769 3.168247 4.520463 42 H 3.386788 7.819670 4.657073 6.930034 6.060460 43 H 2.135443 7.901348 3.970204 6.556854 4.570483 44 H 2.817632 5.160301 2.702712 3.630715 2.565783 45 H 4.112198 4.601017 3.799563 2.536233 3.067925 46 H 4.259878 7.382452 6.172405 2.655723 3.061292 47 H 4.434780 8.581825 6.759933 3.898059 2.513946 48 H 3.079135 7.834491 5.639393 3.749477 2.474031 36 37 38 39 40 36 H 0.000000 37 H 2.328763 0.000000 38 H 4.723319 2.457576 0.000000 39 H 6.294856 4.956752 4.302574 0.000000 40 H 4.751421 4.297729 4.956260 2.472368 0.000000 41 H 8.222038 8.804412 10.080191 7.331150 5.447840 42 H 11.094653 12.222752 13.890546 11.569536 9.501603 43 H 9.717698 11.131377 13.093016 11.524106 9.230680 44 H 5.994045 7.018278 8.958613 8.226257 6.056070 45 H 4.840115 5.464338 7.253443 6.580319 4.535892 46 H 5.815088 6.898502 8.476958 6.391268 4.052588 47 H 5.387977 7.000144 8.903718 7.566953 5.171219 48 H 6.711463 8.125336 9.937947 8.093328 5.707464 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950548 2.519193 0.000000 44 H 4.472690 5.980445 4.534389 0.000000 45 H 4.540687 7.177155 6.085465 1.772346 0.000000 46 H 3.514726 6.435152 6.084044 4.762200 4.409040 47 H 4.909242 6.908643 6.008187 4.910418 4.851144 48 H 3.560534 5.171269 4.576363 4.425328 4.754863 46 47 48 46 H 0.000000 47 H 1.776163 0.000000 48 H 1.774344 1.771377 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321802 0.0730387 0.0655371 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0443494395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0018900815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000362 0.000269 -0.000406 Rot= 1.000000 -0.000002 0.000017 0.000012 Ang= 0.00 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 3512 3334. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2873 2420. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390190 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006545 0.000067319 -0.000012564 2 9 -0.000000473 0.000000282 -0.000001384 3 9 0.000003247 0.000003762 -0.000000178 4 8 -0.000014642 -0.000020609 -0.000014169 5 7 0.000028105 -0.000042972 -0.000042987 6 7 -0.000005325 0.000009385 0.000008942 7 7 0.000001974 0.000003885 0.000003859 8 7 0.000000687 0.000043790 0.000011697 9 7 0.029598922 -0.017259775 0.026615853 10 6 0.000000301 0.000002330 0.000001721 11 6 -0.000009300 0.000016157 0.000018707 12 6 -0.000006638 0.000023847 0.000009187 13 6 0.000000225 0.000034287 0.000016161 14 6 0.000010328 0.000053994 0.000012009 15 6 0.000011611 0.000009192 -0.000005831 16 6 -0.000046858 -0.000095650 -0.000044705 17 6 0.000015163 -0.000015218 -0.000005327 18 6 -0.000023043 0.000000621 0.000005854 19 6 -0.029021420 0.016917910 -0.026099882 20 6 0.000060576 -0.000034163 0.000057102 21 6 -0.000053785 0.000056295 -0.000132819 22 6 0.000374143 -0.000135321 -0.000170826 23 6 -0.000667498 0.000383989 -0.000605506 24 6 -0.000079506 0.000009637 0.000426476 25 6 -0.000128970 0.000061063 -0.000039157 26 6 -0.000008999 -0.000034767 -0.000010956 27 6 -0.000000006 0.000003736 -0.000000655 28 6 -0.000001588 0.000003442 0.000001956 29 6 -0.000001227 -0.000001768 -0.000001166 30 6 0.000006751 0.000014665 0.000006362 31 6 -0.000007009 -0.000010204 -0.000003436 32 1 0.000002463 -0.000003091 -0.000001653 33 1 0.000005402 -0.000008643 -0.000007428 34 1 0.000001780 0.000008326 0.000017910 35 1 -0.000012803 -0.000013921 0.000007323 36 1 0.000001133 -0.000019134 -0.000008142 37 1 -0.000019050 0.000004896 -0.000013225 38 1 0.000001148 -0.000000277 0.000012739 39 1 -0.000000419 -0.000031782 -0.000007275 40 1 -0.000023797 -0.000012321 -0.000015124 41 1 0.000002080 0.000005466 0.000002566 42 1 0.000001616 0.000005152 0.000001969 43 1 -0.000002299 -0.000002019 -0.000000613 44 1 -0.000002327 -0.000000390 0.000008196 45 1 0.000004907 -0.000004164 -0.000000533 46 1 -0.000000971 0.000000898 -0.000000240 47 1 -0.000001506 0.000001902 0.000001273 48 1 0.000000352 -0.000000035 -0.000002084 ------------------------------------------------------------------- Cartesian Forces: Max 0.029598922 RMS 0.005064508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043386626 RMS 0.002691474 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312179 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 -0.00002 0.00000 -0.00002 -0.00002 3.27642 R2 3.24695 0.00004 0.00000 0.00004 0.00004 3.24700 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65277 0.00000 0.00000 0.00000 0.00000 2.65276 R6 1.84014 0.00001 0.00000 0.00001 0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46160 0.00002 0.00000 0.00002 0.00002 2.46162 R14 2.60715 0.00001 0.00000 0.00001 0.00001 2.60717 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95536 -0.00001 0.00000 -0.00001 -0.00001 2.95535 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90172 0.00000 0.00000 0.00000 0.00000 2.90172 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06407 0.00000 0.00000 0.00000 0.00000 2.06407 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58138 0.00000 0.00000 0.00000 0.00000 2.58138 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78690 0.00006 0.00000 0.00007 0.00007 2.78697 R32 2.71222 0.00085 0.00000 0.00098 0.00098 2.71320 R33 2.64600 -0.00012 0.00000 -0.00013 -0.00013 2.64587 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61818 0.00015 0.00000 0.00017 0.00017 2.61835 R36 2.04928 0.00001 0.00000 0.00002 0.00002 2.04929 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04825 R39 2.64389 -0.00030 0.00000 -0.00035 -0.00035 2.64355 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61954 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04757 0.00001 0.00000 0.00001 0.00001 2.04758 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56306 -0.00001 0.00000 -0.00001 -0.00001 1.56306 A2 1.86172 -0.00001 0.00000 -0.00001 -0.00001 1.86171 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11152 0.00000 0.00000 0.00000 0.00000 2.11152 A5 2.25684 0.00000 0.00000 0.00000 0.00000 2.25684 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95816 0.00002 0.00000 0.00003 0.00003 1.95819 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90178 0.00000 0.00000 0.00000 0.00000 1.90178 A17 1.85924 0.00000 0.00000 0.00000 0.00000 1.85924 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89753 0.00000 0.00000 0.00000 0.00000 1.89753 A21 1.91423 0.00000 0.00000 0.00000 0.00000 1.91423 A22 1.92953 -0.00001 0.00000 -0.00001 -0.00001 1.92952 A23 1.86908 0.00000 0.00000 0.00000 0.00000 1.86908 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90810 -0.00001 0.00000 -0.00001 -0.00001 1.90809 A26 1.92706 0.00001 0.00000 0.00001 0.00001 1.92707 A27 1.94389 0.00000 0.00000 0.00000 0.00000 1.94389 A28 1.92715 -0.00002 0.00000 -0.00002 -0.00002 1.92714 A29 1.88455 0.00001 0.00000 0.00001 0.00001 1.88456 A30 1.91471 0.00001 0.00000 0.00001 0.00001 1.91472 A31 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A32 1.88979 0.00000 0.00000 0.00000 0.00000 1.88979 A33 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92597 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89629 0.00000 0.00000 0.00000 0.00000 1.89629 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14495 0.00001 0.00000 0.00002 0.00002 2.14496 A41 2.15352 -0.00001 0.00000 -0.00001 -0.00001 2.15351 A42 1.92613 0.00002 0.00000 0.00002 0.00002 1.92614 A43 2.10976 0.00000 0.00000 0.00000 0.00000 2.10975 A44 2.24710 -0.00001 0.00000 -0.00001 -0.00001 2.24708 A45 1.99273 -0.00003 0.00000 -0.00003 -0.00003 1.99270 A46 2.08181 0.00001 0.00000 0.00001 0.00001 2.08182 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20862 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11357 A49 2.09066 0.00004 0.00000 0.00005 0.00005 2.09071 A50 2.07901 -0.00009 0.00000 -0.00010 -0.00010 2.07890 A51 2.10660 -0.00001 0.00000 -0.00002 -0.00002 2.10659 A52 2.10019 -0.00001 0.00000 -0.00002 -0.00002 2.10017 A53 2.07625 0.00003 0.00000 0.00003 0.00003 2.07628 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09524 -0.00005 0.00000 -0.00005 -0.00005 2.09519 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09351 0.00003 0.00000 0.00003 0.00003 2.09354 A59 2.09781 -0.00007 0.00000 -0.00008 -0.00008 2.09773 A60 2.08837 0.00009 0.00000 0.00011 0.00011 2.08848 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09502 A62 2.09973 -0.00004 0.00000 -0.00005 -0.00005 2.09968 A63 2.10634 -0.00001 0.00000 -0.00001 -0.00001 2.10633 A64 2.08510 -0.00001 0.00000 -0.00001 -0.00001 2.08509 A65 2.09173 0.00002 0.00000 0.00003 0.00003 2.09175 A66 2.09894 0.00000 0.00000 0.00000 0.00000 2.09893 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13991 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14103 0.00002 0.00000 0.00002 0.00002 3.14105 A85 3.14237 -0.00002 0.00000 -0.00002 -0.00002 3.14235 D1 0.00051 -0.00001 0.00000 -0.00001 -0.00001 0.00050 D2 3.12559 0.00003 0.00000 0.00004 0.00004 3.12563 D3 0.00779 0.00001 0.00000 0.00001 0.00001 0.00779 D4 -3.11383 0.00001 0.00000 0.00001 0.00001 -3.11382 D5 1.25137 -0.00001 0.00000 -0.00001 -0.00001 1.25136 D6 -0.86289 -0.00001 0.00000 -0.00001 -0.00001 -0.86290 D7 -2.96304 -0.00001 0.00000 -0.00002 -0.00002 -2.96306 D8 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D9 3.08466 0.00001 0.00000 0.00001 0.00001 3.08467 D10 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D11 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D12 -3.07912 -0.00001 0.00000 -0.00001 -0.00001 -3.07914 D13 0.06961 -0.00002 0.00000 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-1.09894 0.00000 0.00000 0.00000 0.00000 -1.09893 D33 3.07071 0.00000 0.00000 0.00000 0.00000 3.07072 D34 -1.08963 0.00000 0.00000 0.00000 0.00000 -1.08963 D35 1.02625 0.00001 0.00000 0.00001 0.00001 1.02625 D36 -1.11720 0.00000 0.00000 0.00000 0.00000 -1.11720 D37 1.00564 0.00000 0.00000 0.00000 0.00000 1.00564 D38 3.12152 0.00000 0.00000 0.00000 0.00000 3.12153 D39 -1.03970 -0.00001 0.00000 -0.00001 -0.00001 -1.03971 D40 1.09213 -0.00001 0.00000 -0.00001 -0.00001 1.09212 D41 -3.12803 -0.00001 0.00000 -0.00001 -0.00001 -3.12804 D42 3.12984 -0.00001 0.00000 -0.00001 -0.00001 3.12983 D43 -1.02152 0.00000 0.00000 -0.00001 -0.00001 -1.02152 D44 1.04151 -0.00001 0.00000 -0.00001 -0.00001 1.04150 D45 1.02541 -0.00001 0.00000 -0.00001 -0.00001 1.02540 D46 -3.12595 0.00000 0.00000 0.00000 0.00000 -3.12595 D47 -1.06292 -0.00001 0.00000 -0.00001 -0.00001 -1.06293 D48 -0.02771 -0.00002 0.00000 -0.00003 -0.00003 -0.02773 D49 -3.13806 -0.00001 0.00000 -0.00001 -0.00001 -3.13807 D50 2.04504 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0.00000 0.00000 -2.84346 D69 -0.01439 0.00000 0.00000 0.00000 0.00000 -0.01440 D70 3.13807 -0.00002 0.00000 -0.00002 -0.00002 3.13805 D71 3.10522 -0.00001 0.00000 -0.00001 -0.00001 3.10521 D72 -0.02550 -0.00002 0.00000 -0.00002 -0.00002 -0.02552 D73 2.84492 -0.00006 0.00000 -0.00007 -0.00007 2.84484 D74 -0.29498 -0.00006 0.00000 -0.00007 -0.00007 -0.29505 D75 -0.30804 -0.00005 0.00000 -0.00006 -0.00006 -0.30810 D76 2.83525 -0.00005 0.00000 -0.00006 -0.00006 2.83519 D77 3.13154 0.00001 0.00000 0.00002 0.00002 3.13155 D78 -0.02866 0.00001 0.00000 0.00001 0.00001 -0.02866 D79 -0.01174 0.00001 0.00000 0.00001 0.00001 -0.01173 D80 3.11124 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D82 0.00025 -0.00002 0.00000 -0.00002 -0.00002 0.00023 D83 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D84 -3.13967 -0.00002 0.00000 -0.00002 -0.00002 -3.13969 D85 0.00758 -0.00001 0.00000 -0.00002 -0.00002 0.00756 D86 3.13940 -0.00001 0.00000 -0.00001 -0.00001 3.13939 D87 -3.11566 0.00000 0.00000 0.00000 0.00000 -3.11567 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13837 0.00001 0.00000 0.00001 0.00001 3.13837 D90 0.00067 0.00001 0.00000 0.00001 0.00001 0.00067 D91 0.00652 0.00000 0.00000 0.00000 0.00000 0.00652 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14089 0.00001 0.00000 0.00001 0.00001 3.14090 D94 0.00172 0.00001 0.00000 0.00002 0.00002 0.00174 D95 -0.00460 0.00001 0.00000 0.00001 0.00001 -0.00459 D96 3.13941 0.00001 0.00000 0.00002 0.00002 3.13943 D97 0.00033 -0.00001 0.00000 -0.00001 -0.00001 0.00031 D98 -3.13541 0.00001 0.00000 0.00001 0.00001 -3.13541 D99 3.13949 -0.00002 0.00000 -0.00002 -0.00002 3.13947 D100 0.00375 0.00000 0.00000 0.00000 0.00000 0.00375 D101 -3.11049 0.00002 0.00000 0.00002 0.00002 -3.11047 D102 0.02555 0.00001 0.00000 0.00001 0.00001 0.02556 D103 0.00154 0.00001 0.00000 0.00001 0.00001 0.00154 D104 3.13758 -0.00001 0.00000 -0.00001 -0.00001 3.13757 D105 -0.02205 -0.00001 0.00000 -0.00001 -0.00001 -0.02207 D106 3.10929 -0.00002 0.00000 -0.00002 -0.00002 3.10927 D107 -3.13333 0.00000 0.00000 0.00000 0.00000 -3.13333 D108 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D109 3.13978 -0.00001 0.00000 -0.00001 -0.00001 3.13977 D110 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D111 0.00378 0.00000 0.00000 0.00000 0.00000 0.00378 D112 -3.13609 0.00001 0.00000 0.00001 0.00001 -3.13608 D113 -3.14087 0.00000 0.00000 0.00001 0.00001 -3.14087 D114 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D115 -0.00102 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14039 D120 0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D121 3.13245 0.00000 0.00000 0.00000 0.00000 3.13244 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00819 0.00000 0.00000 0.00000 0.00000 -0.00819 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.043387 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.033021 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.096549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994887 7.921262 6.672615 2 9 0 -2.009602 10.817153 2.839613 3 9 0 2.398110 9.468634 -0.011060 4 8 0 1.072515 8.393016 4.462922 5 7 0 1.123090 11.163392 5.086935 6 7 0 2.150748 10.896911 5.924456 7 7 0 2.717789 12.531857 4.468409 8 7 0 -0.510576 7.362034 6.486593 9 7 0 3.795386 4.287285 11.991069 10 6 0 3.078061 11.742197 5.514718 11 6 0 1.481755 12.133170 4.227327 12 6 0 -0.102132 10.395584 5.143381 13 6 0 -0.064765 9.169388 4.190075 14 6 0 -1.365540 8.320177 4.370701 15 6 0 -1.375459 7.104988 3.432056 16 6 0 -1.498557 7.859905 5.798937 17 6 0 -2.211119 7.231054 8.037041 18 6 0 -0.891298 7.007940 7.764526 19 6 0 2.997972 4.752540 11.273592 20 6 0 0.109766 6.432504 8.682012 21 6 0 -0.117340 6.385508 10.062806 22 6 0 0.823790 5.832270 10.916039 23 6 0 2.017941 5.323215 10.393090 24 6 0 2.260808 5.373238 9.016338 25 6 0 1.310098 5.924772 8.171644 26 6 0 0.058502 9.654212 2.748161 27 6 0 1.181113 9.325861 1.990351 28 6 0 1.303179 9.800356 0.694495 29 6 0 0.342108 10.602990 0.102536 30 6 0 -0.783526 10.936918 0.847273 31 6 0 -0.903858 10.461454 2.141716 32 1 0 4.046587 11.795423 5.991315 33 1 0 0.819689 12.513012 3.462561 34 1 0 0.912703 7.954176 5.317383 35 1 0 -2.220170 8.958386 4.135476 36 1 0 -2.760470 7.014802 8.941079 37 1 0 -1.027986 6.798639 10.482395 38 1 0 0.642232 5.801067 11.984159 39 1 0 3.187471 4.980027 8.614207 40 1 0 1.492576 5.959849 7.104163 41 1 0 1.955004 8.705109 2.421259 42 1 0 0.472467 10.956662 -0.912926 43 1 0 -1.567265 11.561752 0.436033 44 1 0 -0.940714 11.047803 4.897421 45 1 0 -0.210651 10.060059 6.175145 46 1 0 -0.495269 6.484159 3.611637 47 1 0 -2.271296 6.502720 3.599761 48 1 0 -1.368342 7.427576 2.388524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903965 0.000000 3 F 8.726413 5.419664 0.000000 4 O 4.652855 4.243939 4.788598 0.000000 5 N 5.475721 3.870930 5.521543 2.840235 0.000000 6 N 5.990976 5.179877 6.109952 3.093244 1.352233 7 N 7.664906 5.285964 5.436099 4.453871 2.190511 8 N 2.553261 5.242651 7.424130 2.768456 4.367863 9 N 9.359464 12.652518 13.147238 8.996892 10.103914 10 C 7.267803 5.822045 6.013788 4.042957 2.083248 11 C 6.615129 3.980858 5.089537 3.769845 1.344632 12 C 4.102299 3.020515 5.803336 2.419318 1.447026 13 C 4.038123 2.884661 4.879020 1.403782 2.488254 14 C 2.848282 2.998989 5.889300 2.440886 3.845796 15 C 3.713499 3.812255 5.628649 2.951995 5.044999 16 C 1.733806 4.214745 7.178306 2.946108 4.277032 17 C 1.718237 6.317750 9.540633 4.990665 5.939980 18 C 2.539983 6.325778 8.794029 4.083575 5.338074 19 C 8.192933 11.532013 12.245193 7.959000 9.104336 20 C 3.986596 7.605951 9.488103 4.750917 6.027661 21 C 4.704489 8.683009 10.831248 6.066675 7.009004 22 C 6.078884 9.904838 11.623386 6.947086 7.904992 23 C 6.761673 10.171502 11.206041 6.744212 7.941266 24 C 6.293472 9.274941 9.913881 5.591484 7.089463 25 C 4.976541 7.961555 8.983283 4.461311 6.082232 26 C 5.265704 2.374415 3.622362 2.357805 2.980073 27 C 6.429267 3.622963 2.346724 2.644920 3.601211 28 C 7.598834 4.075527 1.344143 4.029249 4.602589 29 C 7.841756 3.614969 2.350917 4.942716 5.076240 30 C 6.922349 2.342440 3.607686 4.794710 4.654160 31 C 5.599467 1.355084 4.064865 3.684085 3.643563 32 H 8.065708 6.896931 6.645294 4.770478 3.124772 33 H 6.777876 3.356916 4.881157 4.247236 2.133570 34 H 4.136061 4.782870 5.735183 0.973768 3.224350 35 H 2.848313 2.275656 6.227569 3.356879 4.116395 36 H 2.454088 7.228385 10.619465 6.053523 6.866386 37 H 4.432088 8.690462 11.356918 6.571773 7.265616 38 H 6.777637 10.761786 12.665679 7.966953 8.749711 39 H 7.116333 9.717383 9.755302 5.775353 7.411971 40 H 4.916371 7.351533 7.984858 3.615647 5.593084 41 H 6.571900 4.511524 2.587565 2.246013 3.720358 42 H 8.875620 4.501298 2.595320 5.985990 6.038575 43 H 7.361130 2.554856 4.506133 5.764128 5.387726 44 H 4.140797 2.330299 6.142858 3.360026 2.075708 45 H 3.545970 3.864607 6.739774 2.712427 2.044605 46 H 4.205109 4.654467 5.513862 2.612732 5.166315 47 H 3.460965 4.388695 6.605909 3.936920 5.954445 48 H 4.608992 3.479070 4.910202 3.345592 5.238795 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.460269 6.420474 0.000000 9 N 9.121172 11.212699 7.635093 0.000000 10 C 1.319963 1.359457 5.745319 9.901182 0.000000 11 C 2.203664 1.320928 5.642465 11.277699 2.087684 12 C 2.436570 3.601556 3.342674 9.969593 3.473454 13 C 3.301652 4.373359 2.956226 9.979539 4.272163 14 C 4.627958 5.866974 2.475076 10.048353 5.724036 15 C 5.746727 6.876017 3.185010 10.389119 6.758330 16 C 4.749377 6.432341 1.302633 8.895614 6.008194 17 C 6.076793 8.070179 2.304971 7.770342 7.395130 18 C 5.269155 7.375877 1.379653 6.872455 6.575001 19 C 8.190503 10.339575 6.483419 1.169233 9.056840 20 C 5.630333 7.858648 2.463476 5.397742 6.858233 21 C 6.528623 8.781392 3.727940 4.840471 7.719443 22 C 7.233761 9.489132 4.872443 3.517535 8.317646 23 C 7.145097 9.357145 5.080443 2.604995 8.131771 24 C 6.331099 8.493428 4.246821 3.518985 7.313883 25 C 5.520753 7.703838 2.867050 4.842110 6.635313 26 C 4.001331 4.279241 4.421968 11.322525 4.596875 27 C 4.345753 4.333654 5.189858 11.499393 4.675281 28 C 5.410480 4.868741 6.540911 12.814743 5.491403 29 C 6.103468 5.331532 7.210205 13.897859 6.170490 30 C 5.864243 5.283527 6.682532 13.761114 6.111086 31 C 4.881533 4.776651 5.351545 12.538462 5.373372 32 H 2.099047 2.151112 6.377145 9.614171 1.080750 33 H 3.231785 2.148225 6.119392 12.216907 3.147340 34 H 3.249766 4.993421 1.934789 8.142116 4.367702 35 H 5.105218 6.104423 3.316444 10.941501 6.141918 36 H 6.949162 8.969616 3.347700 7.727939 8.256915 37 H 6.904707 9.114200 4.068361 5.643396 8.122573 38 H 8.059977 10.300387 5.829992 3.497708 9.115039 39 H 6.581722 8.627768 4.886333 3.500379 7.439472 40 H 5.118542 7.186073 2.521931 5.655286 6.202874 41 H 4.136991 4.406434 4.940635 10.699787 4.478242 42 H 7.040596 6.039990 8.284963 14.900855 6.980029 43 H 6.662464 5.963459 7.440666 14.669519 6.885104 44 H 3.261090 3.971286 4.036754 10.883708 4.124777 45 H 2.517811 4.195056 2.732453 9.121307 3.752516 46 H 5.641181 6.901627 3.006039 9.666999 6.636066 47 H 6.653390 7.873755 3.488890 10.588996 7.728830 48 H 6.076438 6.861201 4.187389 11.346118 6.939708 11 12 13 14 15 11 C 0.000000 12 C 2.523303 0.000000 13 C 3.343219 1.553623 0.000000 14 C 4.760942 2.549617 1.563906 0.000000 15 C 5.837700 3.921481 2.560129 1.535525 0.000000 16 C 5.441783 2.968067 2.521694 1.506453 2.487404 17 C 7.223710 4.778634 4.812808 3.917045 4.681891 18 C 6.664168 4.355377 4.258135 3.669457 4.360519 19 C 10.316126 8.890111 8.891856 8.911687 9.281735 20 C 7.363706 5.317218 5.262935 4.932265 5.497287 21 C 8.345390 6.346785 6.499363 6.140114 6.787294 22 C 9.212661 7.416518 7.560719 7.336504 7.903576 23 C 9.202153 7.601518 7.590000 7.529866 7.946437 24 C 8.320951 6.768104 6.565962 6.589142 6.885172 25 C 7.357398 5.581481 5.317017 5.229166 5.573941 26 C 3.218512 2.512472 1.526226 2.537751 3.003747 27 C 3.602142 3.568280 2.532880 3.628073 3.680604 28 C 4.237312 4.703380 3.806372 4.777811 4.683411 29 C 4.544683 5.064631 4.350717 5.132693 5.125598 30 C 4.241142 4.383365 3.849040 4.427259 4.659954 31 C 3.582675 3.107587 2.563062 3.125155 3.626741 32 H 3.131148 4.459866 5.200359 6.632861 7.612395 33 H 1.080500 2.856294 3.534311 4.814542 5.836636 34 H 4.356149 2.649648 1.924319 2.494104 3.084033 35 H 4.877698 2.750908 2.166396 1.092261 2.154860 36 H 8.149455 5.737504 5.872061 4.953603 5.681173 37 H 8.595457 6.503866 6.792755 6.307283 7.065541 38 H 10.048321 8.274049 8.520162 8.266910 8.883116 39 H 8.562805 7.224706 6.906571 7.063558 7.224298 40 H 6.810741 5.105242 4.606339 4.605626 4.798056 41 H 3.903517 3.807816 2.724653 3.869692 3.830676 42 H 5.368896 6.109324 5.433562 6.184339 6.093365 43 H 4.898669 5.066132 4.698271 5.101972 5.373611 44 H 2.737774 1.090462 2.189992 2.810312 4.228722 45 H 3.309988 1.090362 2.180614 2.759887 4.196875 46 H 6.016563 4.219010 2.780357 2.168989 1.091976 47 H 6.795676 4.716188 3.511179 2.172071 1.092418 48 H 5.800592 4.242829 2.824679 2.173884 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431524 0.000000 18 C 2.226690 1.366006 0.000000 19 C 7.736041 6.614599 5.703227 0.000000 20 C 3.596707 2.537751 1.474801 4.228510 0.000000 21 C 4.718282 3.033576 2.503702 3.719913 1.400135 22 C 5.974055 4.410884 3.775680 2.453717 2.420947 23 C 6.317182 5.203438 4.267472 1.435763 2.792748 24 C 5.537870 4.940509 3.764977 2.454358 2.420909 25 C 4.154879 3.758120 2.486995 3.720904 1.399666 26 C 3.866678 6.244608 5.750547 10.264007 6.752230 27 C 4.882108 7.242784 6.558105 10.506893 7.368692 28 C 6.137621 8.536075 7.911930 11.843566 8.750262 29 C 6.584949 8.991401 8.552881 12.886965 9.542240 30 C 5.873521 8.213660 7.955933 12.698598 9.081346 31 C 4.527360 6.848305 6.598705 11.454569 7.748248 32 H 6.802494 8.011076 7.102603 8.865903 7.176301 33 H 5.699501 7.616479 7.193066 11.224173 8.044827 34 H 2.460681 4.204487 3.184068 7.076387 3.779011 35 H 2.120021 4.266845 4.328988 9.791366 5.699094 36 H 3.489940 1.079739 2.208649 6.611967 2.940144 37 H 4.825194 2.750735 2.729341 4.584850 2.160998 38 H 6.861396 5.076043 4.649038 2.674663 3.403881 39 H 6.178859 5.877501 4.633653 2.675816 3.403903 40 H 3.776335 4.025367 2.686527 4.594339 2.150622 41 H 4.904096 7.146078 6.287473 9.750609 6.911343 42 H 7.650095 10.059011 9.630703 13.906133 10.614254 43 H 6.516835 8.771820 8.654533 13.588946 9.854836 44 H 3.359555 5.102815 4.954112 9.787704 6.060332 45 H 2.576996 3.933421 3.507826 8.028648 4.421109 46 H 2.771921 4.804809 4.204482 8.596906 5.106608 47 H 2.697305 4.497060 4.416436 9.471853 5.612813 48 H 3.440172 5.714424 5.413415 10.254996 6.540869 21 22 23 24 25 21 C 0.000000 22 C 1.385570 0.000000 23 C 2.407691 1.399503 0.000000 24 C 2.788435 2.425818 1.398904 0.000000 25 C 2.413783 2.788683 2.407848 1.386198 0.000000 26 C 8.013699 9.050256 9.002326 7.903602 6.699954 27 C 8.688854 9.591703 9.344917 8.133478 7.056375 28 C 10.071956 10.975221 10.705999 9.474676 8.421873 29 C 10.826136 11.828932 11.686742 10.511307 9.377272 30 C 10.299766 11.402672 11.422981 10.341959 9.118732 31 C 8.942909 10.069898 10.150053 9.119511 7.864040 32 H 7.948742 8.378455 8.085821 7.320125 6.834233 33 H 9.054699 10.009329 10.057894 9.159565 8.113007 34 H 5.103014 5.987933 5.822912 4.707536 3.524658 35 H 6.795207 8.063146 8.386523 7.533608 6.160865 36 H 2.939460 4.259786 5.272857 5.283335 4.283658 37 H 1.084440 2.133306 3.385635 3.872629 3.401448 38 H 2.147118 1.083890 2.156946 3.407460 3.872546 39 H 3.872414 3.407599 2.156386 1.083987 2.147774 40 H 3.395082 3.872202 3.390922 2.142593 1.083533 41 H 8.250357 9.038480 8.659749 7.395265 6.419743 42 H 11.904202 12.896016 12.725966 11.530961 10.418779 43 H 11.025904 12.180913 12.284789 11.250488 9.994721 44 H 7.006864 8.157145 8.469175 7.708171 6.483220 45 H 5.350228 6.435864 6.722751 6.012219 4.837281 46 H 6.462983 7.451118 7.324761 6.167730 4.936186 47 H 6.813532 7.972264 8.120228 7.152272 5.836311 48 H 7.845095 8.948126 8.942501 7.830642 6.548049 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405851 1.385383 0.000000 29 C 2.824880 2.428751 1.385025 0.000000 30 C 2.442892 2.786025 2.381061 1.390393 0.000000 31 C 1.394831 2.378989 2.720755 2.393892 1.384243 32 H 5.568452 5.506123 6.289903 7.058525 7.108318 33 H 3.043437 3.529300 3.905695 3.894359 3.448782 34 H 3.196980 3.608698 4.993189 5.876770 5.635230 35 H 2.757020 4.037985 4.996323 5.053177 4.097660 36 H 7.298309 8.318034 9.606180 10.030998 9.208745 37 H 8.315836 9.131362 10.499886 11.139646 10.489074 38 H 10.024526 10.610879 11.995318 12.818795 12.346658 39 H 8.127050 8.172345 9.460865 10.590673 10.563079 40 H 5.888942 6.130099 7.474570 8.479689 8.312673 41 H 2.145782 1.081630 2.146196 3.402920 3.867551 42 H 3.907852 3.404513 2.147308 1.083162 2.162455 43 H 3.409951 3.868940 3.377687 2.162441 1.083413 44 H 2.749518 3.989773 4.925014 4.983414 4.054714 45 H 3.461412 4.470856 5.691805 6.121838 5.429851 46 H 3.331890 3.676153 4.768783 5.475378 5.248987 47 H 4.010621 4.741251 5.664967 5.989381 5.426948 48 H 2.668919 3.203397 3.954345 4.270204 3.877234 31 32 33 34 35 31 C 0.000000 32 H 6.411380 0.000000 33 H 2.987329 4.162020 0.000000 34 H 4.435222 5.003058 4.922601 0.000000 35 H 2.822582 7.124967 4.725348 3.495745 0.000000 36 H 7.845875 8.825614 8.547632 5.244597 5.211838 37 H 9.110354 8.419556 9.238291 5.637276 6.809492 38 H 10.999240 9.134336 10.848932 7.011058 8.931059 39 H 9.416908 7.353044 9.428240 4.988906 8.070251 40 H 7.115703 6.466477 7.527150 2.739740 5.620392 41 H 3.366896 5.164306 4.107721 3.168253 4.520483 42 H 3.386789 7.819616 4.657003 6.930042 6.060509 43 H 2.135444 7.901335 3.970178 6.556861 4.570523 44 H 2.817636 5.160301 2.702717 3.630709 2.565780 45 H 4.112202 4.601017 3.799565 2.536222 3.067914 46 H 4.259870 7.382469 6.172391 2.655731 3.061289 47 H 4.434790 8.581835 6.759928 3.898051 2.513942 48 H 3.079136 7.834516 5.639387 3.749492 2.474032 36 37 38 39 40 36 H 0.000000 37 H 2.328923 0.000000 38 H 4.723545 2.457656 0.000000 39 H 6.294852 4.956567 4.302199 0.000000 40 H 4.751378 4.297587 4.956072 2.472439 0.000000 41 H 8.221976 8.804247 10.079974 7.331290 5.447924 42 H 11.094664 12.222678 13.890420 11.569688 9.501709 43 H 9.717731 11.131372 13.092997 11.524286 9.230813 44 H 5.993978 7.018186 8.958560 8.226440 6.056227 45 H 4.839996 5.464183 7.253348 6.580500 4.536054 46 H 5.815124 6.898550 8.477007 6.391455 4.052674 47 H 5.388060 7.000288 8.903880 7.567126 5.171294 48 H 6.711511 8.125401 9.938015 8.093520 5.707567 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950547 2.519193 0.000000 44 H 4.472670 5.980428 4.534390 0.000000 45 H 4.540662 7.177137 6.085466 1.772345 0.000000 46 H 3.514749 6.435175 6.084044 4.762196 4.409041 47 H 4.909277 6.908704 6.008215 4.910413 4.851137 48 H 3.560589 5.171325 4.576375 4.425322 4.754862 46 47 48 46 H 0.000000 47 H 1.776164 0.000000 48 H 1.774344 1.771378 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320336 0.0729873 0.0654861 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.1677760790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1253267279 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000651 -0.000231 0.000347 Rot= 1.000000 0.000000 -0.000014 -0.000018 Ang= 0.00 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 7.44D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1362 731. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1718 1450. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438156 A.U. after 11 cycles NFock= 11 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 0.000015405 0.000041847 0.000032869 2 9 -0.000000968 -0.000001123 0.000000848 3 9 0.000000095 0.000004281 0.000002078 4 8 -0.000018818 -0.000027042 -0.000003780 5 7 0.000025532 -0.000044601 -0.000041948 6 7 -0.000004309 0.000007773 0.000010530 7 7 -0.000001441 0.000002170 0.000003631 8 7 0.000013408 0.000027430 0.000013224 9 7 -0.015237556 0.008882715 -0.013706032 10 6 0.000000155 0.000001397 0.000002604 11 6 -0.000007940 0.000019068 0.000016239 12 6 -0.000003672 0.000026358 0.000008767 13 6 0.000004829 0.000040163 0.000014099 14 6 0.000009379 0.000057746 0.000008181 15 6 0.000010353 0.000003349 -0.000002787 16 6 -0.000009586 -0.000107362 -0.000031472 17 6 -0.000013480 -0.000004066 -0.000000569 18 6 0.000014581 0.000001884 -0.000007181 19 6 0.014940316 -0.008714469 0.013435506 20 6 -0.000036200 0.000012858 -0.000024647 21 6 0.000034837 -0.000013445 0.000070669 22 6 -0.000176201 0.000097187 0.000090519 23 6 0.000339508 -0.000205542 0.000309279 24 6 0.000055169 0.000023384 -0.000217418 25 6 0.000066678 -0.000034182 0.000017948 26 6 -0.000011546 -0.000035526 -0.000013271 27 6 0.000000968 0.000003119 0.000000677 28 6 0.000001816 0.000002619 0.000000473 29 6 -0.000002350 -0.000001413 -0.000000512 30 6 0.000007542 0.000014078 0.000006044 31 6 -0.000006647 -0.000009909 -0.000003908 32 1 0.000002241 -0.000003132 -0.000001600 33 1 0.000005544 -0.000008304 -0.000007314 34 1 0.000011326 0.000016089 0.000003873 35 1 -0.000013114 -0.000013618 0.000008338 36 1 -0.000004700 -0.000017509 -0.000004335 37 1 0.000006329 -0.000009747 0.000004815 38 1 0.000002015 0.000001917 -0.000007068 39 1 -0.000018817 -0.000024156 -0.000002929 40 1 -0.000003255 -0.000022572 0.000002686 41 1 0.000002550 0.000005381 0.000001689 42 1 0.000001525 0.000005045 0.000002143 43 1 -0.000002222 -0.000002019 -0.000000451 44 1 -0.000002383 -0.000000577 0.000007999 45 1 0.000005738 -0.000001736 0.000000666 46 1 -0.000001184 0.000001155 -0.000000644 47 1 -0.000001347 0.000001222 -0.000000007 48 1 -0.000000102 0.000001813 0.000001479 ------------------------------------------------------------------- Cartesian Forces: Max 0.015237556 RMS 0.002607430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022336940 RMS 0.001385689 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312399 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27642 0.00001 0.00000 0.00002 0.00002 3.27644 R2 3.24700 -0.00002 0.00000 -0.00004 -0.00004 3.24696 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65276 0.00000 0.00000 0.00000 0.00000 2.65277 R6 1.84015 -0.00001 0.00000 -0.00001 -0.00001 1.84014 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46162 -0.00001 0.00000 -0.00002 -0.00002 2.46160 R14 2.60717 -0.00001 0.00000 -0.00002 -0.00002 2.60715 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95535 0.00000 0.00000 0.00001 0.00001 2.95536 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90172 0.00000 0.00000 0.00000 0.00000 2.90172 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06407 0.00000 0.00000 0.00000 0.00000 2.06407 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06410 R29 2.58138 0.00000 0.00000 0.00000 0.00000 2.58138 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78697 -0.00003 0.00000 -0.00007 -0.00007 2.78690 R32 2.71320 -0.00044 0.00000 -0.00098 -0.00098 2.71222 R33 2.64587 0.00006 0.00000 0.00013 0.00013 2.64600 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61835 -0.00008 0.00000 -0.00017 -0.00017 2.61818 R36 2.04929 -0.00001 0.00000 -0.00001 -0.00001 2.04928 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64355 0.00016 0.00000 0.00035 0.00035 2.64389 R40 2.61954 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04758 0.00000 0.00000 -0.00001 -0.00001 2.04757 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63367 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56306 0.00000 0.00000 0.00001 0.00001 1.56306 A2 1.86171 0.00001 0.00000 0.00001 0.00001 1.86173 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11152 0.00000 0.00000 0.00000 0.00000 2.11151 A5 2.25684 0.00000 0.00000 0.00000 0.00000 2.25684 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95819 -0.00001 0.00000 -0.00003 -0.00003 1.95816 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90178 0.00000 0.00000 0.00000 0.00000 1.90179 A17 1.85924 0.00000 0.00000 0.00000 0.00000 1.85924 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89753 0.00000 0.00000 0.00000 0.00000 1.89752 A21 1.91423 0.00000 0.00000 0.00000 0.00000 1.91423 A22 1.92952 0.00000 0.00000 0.00000 0.00000 1.92953 A23 1.86908 0.00000 0.00000 0.00000 0.00000 1.86908 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90809 0.00000 0.00000 -0.00001 -0.00001 1.90808 A26 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A27 1.94389 0.00000 0.00000 0.00000 0.00000 1.94388 A28 1.92714 0.00000 0.00000 0.00001 0.00001 1.92715 A29 1.88456 0.00000 0.00000 0.00000 0.00000 1.88456 A30 1.91472 0.00000 0.00000 0.00000 0.00000 1.91472 A31 1.90256 0.00000 0.00000 0.00001 0.00001 1.90256 A32 1.88979 0.00000 0.00000 -0.00001 -0.00001 1.88978 A33 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A34 1.92597 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89629 0.00000 0.00000 0.00000 0.00000 1.89629 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 -0.00001 0.00000 -0.00002 -0.00002 2.14495 A41 2.15351 0.00001 0.00000 0.00001 0.00001 2.15353 A42 1.92614 -0.00001 0.00000 -0.00002 -0.00002 1.92612 A43 2.10975 0.00001 0.00000 0.00001 0.00001 2.10976 A44 2.24708 0.00000 0.00000 0.00001 0.00001 2.24709 A45 1.99270 0.00002 0.00000 0.00004 0.00004 1.99273 A46 2.08182 -0.00001 0.00000 -0.00001 -0.00001 2.08180 A47 2.20862 -0.00001 0.00000 -0.00002 -0.00002 2.20860 A48 2.11357 -0.00002 0.00000 -0.00005 -0.00005 2.11352 A49 2.09071 -0.00002 0.00000 -0.00006 -0.00006 2.09065 A50 2.07890 0.00005 0.00000 0.00011 0.00011 2.07901 A51 2.10659 0.00001 0.00000 0.00001 0.00001 2.10660 A52 2.10017 0.00001 0.00000 0.00001 0.00001 2.10018 A53 2.07628 -0.00001 0.00000 -0.00003 -0.00003 2.07625 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09519 0.00002 0.00000 0.00006 0.00006 2.09524 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09354 -0.00002 0.00000 -0.00003 -0.00003 2.09351 A59 2.09773 0.00004 0.00000 0.00009 0.00009 2.09781 A60 2.08848 -0.00005 0.00000 -0.00011 -0.00011 2.08837 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09973 A63 2.10633 0.00001 0.00000 0.00001 0.00001 2.10634 A64 2.08509 0.00001 0.00000 0.00001 0.00001 2.08510 A65 2.09175 -0.00001 0.00000 -0.00002 -0.00002 2.09173 A66 2.09893 0.00000 0.00000 0.00000 0.00000 2.09894 A67 2.13991 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14105 -0.00001 0.00000 -0.00002 -0.00002 3.14103 A85 3.14235 0.00001 0.00000 0.00001 0.00001 3.14237 D1 0.00050 0.00000 0.00000 -0.00001 -0.00001 0.00049 D2 3.12563 0.00003 0.00000 0.00007 0.00007 3.12570 D3 0.00779 0.00000 0.00000 0.00000 0.00000 0.00780 D4 -3.11382 0.00001 0.00000 0.00002 0.00002 -3.11380 D5 1.25136 -0.00001 0.00000 -0.00002 -0.00002 1.25134 D6 -0.86290 -0.00001 0.00000 -0.00003 -0.00003 -0.86292 D7 -2.96306 -0.00001 0.00000 -0.00003 -0.00003 -2.96309 D8 0.00560 0.00000 0.00000 0.00000 0.00000 0.00560 D9 3.08467 0.00001 0.00000 0.00002 0.00002 3.08469 D10 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00683 D11 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14130 D12 -3.07914 -0.00001 0.00000 -0.00003 -0.00003 -3.07916 D13 0.06959 -0.00002 0.00000 -0.00004 -0.00004 0.06955 D14 -1.58773 -0.00001 0.00000 -0.00002 -0.00002 -1.58775 D15 2.55378 -0.00001 0.00000 -0.00003 -0.00003 2.55376 D16 0.50955 -0.00001 0.00000 -0.00002 -0.00002 0.50952 D17 1.47771 0.00000 0.00000 0.00001 0.00001 1.47772 D18 -0.66396 0.00000 0.00000 0.00001 0.00001 -0.66395 D19 -2.70820 0.00000 0.00000 0.00001 0.00001 -2.70819 D20 -0.00277 0.00000 0.00000 0.00000 0.00000 -0.00277 D21 3.13186 0.00000 0.00000 0.00000 0.00000 3.13186 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D24 0.00472 0.00000 0.00000 0.00000 0.00000 0.00472 D25 3.13885 0.00000 0.00000 0.00001 0.00001 3.13886 D26 -0.00867 0.00000 0.00000 0.00001 0.00001 -0.00866 D27 -3.13371 -0.00003 0.00000 -0.00007 -0.00007 -3.13378 D28 0.01508 0.00000 0.00000 0.00000 0.00000 0.01507 D29 -3.13651 0.00000 0.00000 0.00001 0.00001 -3.13650 D30 0.94553 0.00000 0.00000 0.00000 0.00000 0.94553 D31 3.06836 0.00000 0.00000 0.00000 0.00000 3.06837 D32 -1.09893 0.00000 0.00000 0.00000 0.00000 -1.09893 D33 3.07072 0.00000 0.00000 0.00000 0.00000 3.07072 D34 -1.08963 0.00000 0.00000 0.00001 0.00001 -1.08963 D35 1.02625 0.00000 0.00000 0.00001 0.00001 1.02626 D36 -1.11720 0.00000 0.00000 0.00000 0.00000 -1.11720 D37 1.00564 0.00000 0.00000 0.00001 0.00001 1.00564 D38 3.12153 0.00000 0.00000 0.00001 0.00001 3.12153 D39 -1.03971 -0.00001 0.00000 -0.00001 -0.00001 -1.03973 D40 1.09212 0.00000 0.00000 -0.00001 -0.00001 1.09211 D41 -3.12804 -0.00001 0.00000 -0.00001 -0.00001 -3.12805 D42 3.12983 -0.00001 0.00000 -0.00002 -0.00002 3.12981 D43 -1.02152 -0.00001 0.00000 -0.00001 -0.00001 -1.02154 D44 1.04150 -0.00001 0.00000 -0.00002 -0.00002 1.04148 D45 1.02540 -0.00001 0.00000 -0.00001 -0.00001 1.02539 D46 -3.12595 0.00000 0.00000 -0.00001 -0.00001 -3.12596 D47 -1.06293 -0.00001 0.00000 -0.00002 -0.00002 -1.06294 D48 -0.02773 -0.00002 0.00000 -0.00005 -0.00005 -0.02778 D49 -3.13807 -0.00001 0.00000 -0.00002 -0.00002 -3.13809 D50 2.04501 -0.00002 0.00000 -0.00005 -0.00005 2.04496 D51 -1.06532 -0.00001 0.00000 -0.00002 -0.00002 -1.06534 D52 -2.12946 -0.00002 0.00000 -0.00005 -0.00005 -2.12951 D53 1.04339 -0.00001 0.00000 -0.00002 -0.00002 1.04337 D54 1.00572 0.00000 0.00000 0.00000 0.00000 1.00572 D55 3.10255 0.00000 0.00000 0.00000 0.00000 3.10256 D56 -1.08948 0.00000 0.00000 0.00001 0.00001 -1.08947 D57 -1.13328 0.00000 0.00000 -0.00001 -0.00001 -1.13329 D58 0.96356 0.00000 0.00000 -0.00001 -0.00001 0.96355 D59 3.05471 0.00000 0.00000 0.00000 0.00000 3.05471 D60 3.08334 0.00000 0.00000 0.00000 0.00000 3.08334 D61 -1.10301 0.00000 0.00000 0.00000 0.00000 -1.10301 D62 0.98814 0.00000 0.00000 0.00000 0.00000 0.98814 D63 2.37601 -0.00004 0.00000 -0.00010 -0.00010 2.37591 D64 -0.78364 -0.00001 0.00000 -0.00001 -0.00001 -0.78365 D65 -1.75827 -0.00004 0.00000 -0.00010 -0.00010 -1.75837 D66 1.36527 0.00000 0.00000 -0.00001 -0.00001 1.36526 D67 0.31619 -0.00004 0.00000 -0.00009 -0.00009 0.31610 D68 -2.84346 0.00000 0.00000 -0.00001 -0.00001 -2.84346 D69 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D70 3.13805 -0.00001 0.00000 -0.00002 -0.00002 3.13803 D71 3.10521 -0.00001 0.00000 -0.00002 -0.00002 3.10520 D72 -0.02552 -0.00002 0.00000 -0.00003 -0.00003 -0.02556 D73 2.84484 -0.00006 0.00000 -0.00012 -0.00012 2.84472 D74 -0.29505 -0.00005 0.00000 -0.00012 -0.00012 -0.29517 D75 -0.30810 -0.00005 0.00000 -0.00011 -0.00011 -0.30821 D76 2.83519 -0.00005 0.00000 -0.00010 -0.00010 2.83509 D77 3.13155 0.00001 0.00000 0.00002 0.00002 3.13158 D78 -0.02866 0.00000 0.00000 0.00001 0.00001 -0.02865 D79 -0.01173 0.00001 0.00000 0.00002 0.00002 -0.01171 D80 3.11125 0.00000 0.00000 0.00000 0.00000 3.11125 D81 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13550 D82 0.00023 -0.00002 0.00000 -0.00004 -0.00004 0.00020 D83 0.00775 0.00000 0.00000 0.00001 0.00001 0.00776 D84 -3.13969 -0.00002 0.00000 -0.00003 -0.00003 -3.13973 D85 0.00756 -0.00001 0.00000 -0.00003 -0.00003 0.00753 D86 3.13939 -0.00001 0.00000 -0.00001 -0.00001 3.13938 D87 -3.11567 -0.00001 0.00000 -0.00002 -0.00002 -3.11568 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01617 D89 3.13837 0.00001 0.00000 0.00003 0.00003 3.13840 D90 0.00067 0.00001 0.00000 0.00001 0.00001 0.00069 D91 0.00652 0.00000 0.00000 0.00001 0.00001 0.00653 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D94 0.00174 0.00001 0.00000 0.00002 0.00002 0.00176 D95 -0.00459 0.00001 0.00000 0.00001 0.00001 -0.00458 D96 3.13943 0.00002 0.00000 0.00004 0.00004 3.13947 D97 0.00031 -0.00001 0.00000 -0.00002 -0.00002 0.00029 D98 -3.13541 0.00001 0.00000 0.00002 0.00002 -3.13539 D99 3.13947 -0.00002 0.00000 -0.00005 -0.00005 3.13942 D100 0.00375 0.00000 0.00000 -0.00001 -0.00001 0.00374 D101 -3.11047 0.00002 0.00000 0.00004 0.00004 -3.11043 D102 0.02556 0.00001 0.00000 0.00001 0.00001 0.02557 D103 0.00154 0.00001 0.00000 0.00001 0.00001 0.00156 D104 3.13757 -0.00001 0.00000 -0.00001 -0.00001 3.13756 D105 -0.02207 -0.00001 0.00000 -0.00003 -0.00003 -0.02210 D106 3.10927 -0.00002 0.00000 -0.00004 -0.00004 3.10923 D107 -3.13333 0.00000 0.00000 0.00000 0.00000 -3.13333 D108 -0.00199 0.00000 0.00000 -0.00001 -0.00001 -0.00200 D109 3.13977 -0.00001 0.00000 -0.00002 -0.00002 3.13975 D110 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D111 0.00378 0.00000 0.00000 0.00001 0.00001 0.00379 D112 -3.13608 0.00001 0.00000 0.00002 0.00002 -3.13606 D113 -3.14087 0.00000 0.00000 0.00001 0.00001 -3.14086 D114 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13999 0.00000 0.00000 -0.00001 -0.00001 3.13998 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D118 3.14121 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14039 0.00000 0.00000 0.00001 0.00001 -3.14039 D120 0.00022 0.00000 0.00000 0.00001 0.00001 0.00023 D121 3.13244 0.00000 0.00000 -0.00001 -0.00001 3.13243 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00819 0.00000 0.00000 -0.00001 -0.00001 -0.00820 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.022337 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032874 0.000006 NO RMS Displacement 0.003124 0.000004 NO Predicted change in Energy=-6.469534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994297 7.920838 6.673252 2 9 0 -2.009588 10.816660 2.840168 3 9 0 2.398110 9.468753 -0.010814 4 8 0 1.072893 8.392816 4.463202 5 7 0 1.123298 11.163190 5.087237 6 7 0 2.151034 10.896799 5.924691 7 7 0 2.717827 12.531809 4.468617 8 7 0 -0.509991 7.361643 6.486993 9 7 0 3.777990 4.297984 11.974612 10 6 0 3.078241 11.742174 5.514898 11 6 0 1.481815 12.133010 4.227614 12 6 0 -0.101857 10.395287 5.143780 13 6 0 -0.064473 9.169101 4.190462 14 6 0 -1.365173 8.319785 4.371187 15 6 0 -1.375080 7.104619 3.432513 16 6 0 -1.498042 7.859470 5.799423 17 6 0 -2.210409 7.230690 8.037612 18 6 0 -0.890612 7.007594 7.764958 19 6 0 2.998576 4.752678 11.273399 20 6 0 0.110519 6.432233 8.682358 21 6 0 -0.116480 6.385443 10.063247 22 6 0 0.824633 5.832336 10.916437 23 6 0 2.018819 5.323096 10.393267 24 6 0 2.261582 5.372904 9.016301 25 6 0 1.310795 5.924373 8.171794 26 6 0 0.058637 9.653952 2.748544 27 6 0 1.181238 9.325750 1.990655 28 6 0 1.303177 9.800313 0.694813 29 6 0 0.341984 10.602866 0.102942 30 6 0 -0.783645 10.936637 0.847756 31 6 0 -0.903849 10.461108 2.142187 32 1 0 4.046795 11.795485 5.991430 33 1 0 0.819665 12.512793 3.462890 34 1 0 0.913210 7.953970 5.317676 35 1 0 -2.219869 8.957940 4.136056 36 1 0 -2.759671 7.014442 8.941708 37 1 0 -1.027058 6.798673 10.482866 38 1 0 0.643209 5.801286 11.984576 39 1 0 3.188142 4.979567 8.614079 40 1 0 1.493076 5.959304 7.104280 41 1 0 1.955231 8.705080 2.421499 42 1 0 0.472248 10.956599 -0.912511 43 1 0 -1.567479 11.561399 0.436586 44 1 0 -0.940514 11.047440 4.897898 45 1 0 -0.210260 10.059748 6.175552 46 1 0 -0.494828 6.483852 3.612004 47 1 0 -2.270857 6.502277 3.600277 48 1 0 -1.368074 7.427236 2.388990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903873 0.000000 3 F 8.726444 5.419663 0.000000 4 O 4.652862 4.243930 4.788596 0.000000 5 N 5.475663 3.870966 5.521447 2.840235 0.000000 6 N 5.990921 5.179911 6.109875 3.093262 1.352234 7 N 7.664844 5.286023 5.435976 4.453886 2.190509 8 N 2.553267 5.242639 7.424180 2.768496 4.367918 9 N 9.332382 12.626450 13.125980 8.972540 10.080396 10 C 7.267745 5.822092 6.013694 4.042980 2.083247 11 C 6.615068 3.980914 5.089413 3.769850 1.344633 12 C 4.102242 3.020533 5.803287 2.419321 1.447024 13 C 4.038103 2.884652 4.879019 1.403783 2.488252 14 C 2.848282 2.998945 5.889342 2.440895 3.845799 15 C 3.713552 3.812180 5.628729 2.952006 5.044998 16 C 1.733818 4.214718 7.178345 2.946125 4.277055 17 C 1.718215 6.317668 9.540678 4.990693 5.939939 18 C 2.539947 6.325713 8.794068 4.083600 5.338071 19 C 8.192259 11.531390 12.244810 7.958495 9.103842 20 C 3.986519 7.605869 9.488138 4.750929 6.027651 21 C 4.704395 8.682880 10.831281 6.066685 7.008894 22 C 6.078708 9.904666 11.623431 6.947081 7.904858 23 C 6.761516 10.171362 11.206035 6.744155 7.941197 24 C 6.293339 9.274804 9.913799 5.591383 7.089475 25 C 4.976477 7.961510 8.983315 4.461330 6.082339 26 C 5.265684 2.374413 3.622359 2.357802 2.980065 27 C 6.429276 3.622962 2.346722 2.644918 3.601161 28 C 7.598846 4.075527 1.344142 4.029247 4.602519 29 C 7.841749 3.614969 2.350916 4.942713 5.076181 30 C 6.922314 2.342442 3.607685 4.794706 4.654133 31 C 5.599420 1.355084 4.064863 3.684080 3.643564 32 H 8.065652 6.896979 6.645206 4.770506 3.124771 33 H 6.777816 3.356981 4.881012 4.247229 2.133571 34 H 4.136098 4.782864 5.735180 0.973761 3.224335 35 H 2.848278 2.275606 6.227614 3.356884 4.116387 36 H 2.454077 7.228297 10.619510 6.053551 6.866331 37 H 4.431979 8.690248 11.356866 6.571716 7.265387 38 H 6.777471 10.761575 12.665676 7.966914 8.749502 39 H 7.116209 9.717309 9.755291 5.775321 7.412111 40 H 4.916292 7.351545 7.984978 3.615775 5.593356 41 H 6.571931 4.511523 2.587563 2.246014 3.720293 42 H 8.875618 4.501299 2.595320 5.985987 6.038503 43 H 7.361080 2.554858 4.506132 5.764123 5.387708 44 H 4.140718 2.330328 6.142810 3.360029 2.075709 45 H 3.545914 3.864619 6.739732 2.712433 2.044601 46 H 4.205178 4.654401 5.513939 2.612744 5.166319 47 H 3.461049 4.388613 6.605998 3.936933 5.954448 48 H 4.609029 3.478979 4.910295 3.345597 5.238781 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.460333 6.420534 0.000000 9 N 9.099059 11.191951 7.608334 0.000000 10 C 1.319963 1.359457 5.745383 9.880967 0.000000 11 C 2.203666 1.320927 5.642519 11.255044 2.087685 12 C 2.436567 3.601554 3.342721 9.944374 3.473451 13 C 3.301661 4.373371 2.956255 9.954159 4.272177 14 C 4.627968 5.866986 2.475077 10.021930 5.724050 15 C 5.746743 6.876030 3.185010 10.363338 6.758351 16 C 4.749402 6.432367 1.302623 8.868689 6.008220 17 C 6.076758 8.070136 2.304993 7.743491 7.395093 18 C 5.269166 7.375882 1.379645 6.845364 6.575015 19 C 8.190069 10.339185 6.482779 1.142774 9.056475 20 C 5.630345 7.858657 2.463426 5.370689 6.858255 21 C 6.528522 8.781286 3.727923 4.814322 7.719346 22 C 7.233647 9.489020 4.872369 3.492318 8.317545 23 C 7.145055 9.357116 5.080308 2.578021 8.131754 24 C 6.331168 8.493498 4.246658 3.493787 7.313984 25 C 5.520914 7.703990 2.866978 4.815975 6.635493 26 C 4.001337 4.279252 4.421992 11.297801 4.596889 27 C 4.345726 4.333614 5.189896 11.476103 4.675255 28 C 5.410431 4.868665 6.540951 12.791958 5.491347 29 C 6.103427 5.331470 7.210235 13.874229 6.170445 30 C 5.864230 5.283514 6.682548 13.736344 6.111077 31 C 4.881544 4.776674 5.351555 12.513205 5.373393 32 H 2.099047 2.151112 6.377212 9.596001 1.080750 33 H 3.231787 2.148225 6.119438 12.193612 3.147341 34 H 3.249757 4.993411 1.934853 8.117142 4.367693 35 H 5.105212 6.104423 3.316436 10.914782 6.141916 36 H 6.949109 8.969552 3.347721 7.701860 8.256858 37 H 6.904482 9.113956 4.068328 5.618473 8.122339 38 H 8.059776 10.300175 5.829923 3.476617 9.114837 39 H 6.581948 8.628001 4.886202 3.479319 7.439748 40 H 5.118906 7.186414 2.521880 5.630359 6.203263 41 H 4.136946 4.406371 4.940686 10.677401 4.478193 42 H 7.040542 6.039905 8.284996 14.877601 6.979965 43 H 6.662456 5.963457 7.440675 14.644359 6.885103 44 H 3.261084 3.971284 4.036789 10.858145 4.124772 45 H 2.517796 4.195045 2.732509 9.095777 3.752501 46 H 5.641206 6.901646 3.006045 9.642002 6.636097 47 H 6.653409 7.873769 3.488881 10.562999 7.728852 48 H 6.076444 6.861203 4.187389 11.320704 6.939720 11 12 13 14 15 11 C 0.000000 12 C 2.523304 0.000000 13 C 3.343224 1.553624 0.000000 14 C 4.760949 2.549622 1.563911 0.000000 15 C 5.837700 3.921482 2.560129 1.535525 0.000000 16 C 5.441808 2.968091 2.521707 1.506454 2.487405 17 C 7.223666 4.778590 4.812800 3.917043 4.681945 18 C 6.664166 4.355361 4.258127 3.669433 4.360528 19 C 10.315665 8.889541 8.891291 8.911066 9.281163 20 C 7.363699 5.317183 5.262908 4.932212 5.497270 21 C 8.345280 6.346669 6.499312 6.140070 6.787335 22 C 9.212531 7.416365 7.560638 7.336413 7.903579 23 C 9.202096 7.601414 7.589904 7.529741 7.946349 24 C 8.320973 6.768057 6.565848 6.588972 6.884972 25 C 7.357512 5.581534 5.317013 5.229094 5.573840 26 C 3.218510 2.512467 1.526225 2.537756 3.003740 27 C 3.602088 3.568255 2.532881 3.628100 3.680644 28 C 4.237224 4.703342 3.806371 4.777843 4.683463 29 C 4.544609 5.064597 4.350714 5.132714 5.125630 30 C 4.241115 4.383345 3.849035 4.427262 4.659949 31 C 3.582688 3.107585 2.563058 3.125144 3.626709 32 H 3.131148 4.459863 5.200375 6.632878 7.612424 33 H 1.080500 2.856296 3.534309 4.814544 5.836623 34 H 4.356136 2.649647 1.924323 2.494132 3.084073 35 H 4.877696 2.750899 2.166398 1.092260 2.154864 36 H 8.149394 5.737450 5.872051 4.953606 5.681237 37 H 8.595218 6.503650 6.792632 6.307196 7.065564 38 H 10.048106 8.273841 8.520047 8.266809 8.883127 39 H 8.562965 7.224755 6.906525 7.063418 7.224089 40 H 6.811019 5.105420 4.606418 4.605568 4.797910 41 H 3.903444 3.807785 2.724656 3.869731 3.830743 42 H 5.368803 6.109283 5.433558 6.184365 6.093407 43 H 4.898655 5.066117 4.698266 5.101967 5.373591 44 H 2.737777 1.090462 2.189993 2.810313 4.228715 45 H 3.309984 1.090362 2.180617 2.759897 4.196887 46 H 6.016567 4.219015 2.780356 2.168988 1.091976 47 H 6.795679 4.716194 3.511181 2.172073 1.092418 48 H 5.800579 4.242817 2.824671 2.173880 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431526 0.000000 18 C 2.226655 1.366008 0.000000 19 C 7.735382 6.613954 5.702594 0.000000 20 C 3.596635 2.537704 1.474763 4.227915 0.000000 21 C 4.718226 3.033509 2.503693 3.719403 1.400204 22 C 5.973936 4.410726 3.775594 2.453387 2.420939 23 C 6.317032 5.203306 4.267356 1.435247 2.792669 24 C 5.537696 4.940436 3.764890 2.454044 2.420902 25 C 4.154793 3.758104 2.486981 3.720407 1.399736 26 C 3.866688 6.244598 5.750539 10.263473 6.752208 27 C 4.882134 7.242806 6.558124 10.506428 7.368702 28 C 6.137650 8.536097 7.911950 11.843120 8.750273 29 C 6.584969 8.991400 8.552881 12.886477 9.542229 30 C 5.873527 8.213630 7.955910 12.698054 9.081309 31 C 4.527357 6.848265 6.598674 11.454000 7.748201 32 H 6.802521 8.011043 7.102625 8.865613 7.176338 33 H 5.699523 7.616432 7.193056 11.223684 8.044808 34 H 2.460721 4.204543 3.184116 7.075850 3.779032 35 H 2.120015 4.266805 4.328938 9.790713 5.699015 36 H 3.489948 1.079741 2.208657 6.611336 2.940105 37 H 4.825116 2.750677 2.729338 4.584405 2.161062 38 H 6.861281 5.075909 4.648973 2.674528 3.403894 39 H 6.178709 5.877433 4.633587 2.675705 3.403919 40 H 3.776250 4.025337 2.686518 4.593912 2.150687 41 H 4.904133 7.146125 6.287514 9.750189 6.911378 42 H 7.650119 10.059014 9.630706 13.905660 10.614247 43 H 6.516834 8.771773 8.654498 13.588379 9.854784 44 H 3.359574 5.102746 4.954077 9.787107 6.060276 45 H 2.577029 3.933375 3.507811 8.028055 4.421068 46 H 2.771925 4.804893 4.204519 8.596384 5.106623 47 H 2.697306 4.497130 4.416446 9.471263 5.612790 48 H 3.440170 5.714463 5.413419 10.254443 6.540852 21 22 23 24 25 21 C 0.000000 22 C 1.385480 0.000000 23 C 2.407695 1.399683 0.000000 24 C 2.788639 2.426193 1.399089 0.000000 25 C 2.413979 2.788887 2.407856 1.386112 0.000000 26 C 8.013657 9.050192 9.002244 7.903487 6.699948 27 C 8.688856 9.591699 9.344873 8.133378 7.056389 28 C 10.071957 10.975220 10.705962 9.474580 8.421889 29 C 10.826104 11.828887 11.686682 10.511200 9.377274 30 C 10.299696 11.402577 11.422890 10.341840 9.118717 31 C 8.942829 10.069789 10.149949 9.119387 7.864018 32 H 7.948654 8.378375 8.085831 7.320271 6.834444 33 H 9.054584 10.009190 10.057824 9.159558 8.113092 34 H 5.103037 5.987929 5.822842 4.707423 3.524674 35 H 6.795114 8.062999 8.386373 7.533437 6.160787 36 H 2.939378 4.259596 5.272726 5.283293 4.283656 37 H 1.084432 2.133203 3.385664 3.872826 3.401619 38 H 2.147061 1.083882 2.157135 3.407829 3.872741 39 H 3.872609 3.407967 2.156580 1.083979 2.147721 40 H 3.395254 3.872399 3.390958 2.142496 1.083528 41 H 8.250395 9.038522 8.659730 7.395178 6.419775 42 H 11.904173 12.895978 12.725912 11.530858 10.418784 43 H 11.025811 12.180789 12.284683 11.250364 9.994697 44 H 7.006717 8.156952 8.469052 7.708114 6.483255 45 H 5.350092 6.435682 6.722632 6.012185 4.837346 46 H 6.463077 7.451187 7.324705 6.167530 4.936090 47 H 6.813587 7.972269 8.120129 7.152049 5.836178 48 H 7.845128 8.948129 8.942421 7.830449 6.547958 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824878 2.428752 1.385025 0.000000 30 C 2.442891 2.786026 2.381061 1.390393 0.000000 31 C 1.394830 2.378989 2.720755 2.393891 1.384242 32 H 5.568471 5.506105 6.289856 7.058488 7.108315 33 H 3.043422 3.529228 3.905583 3.894258 3.448738 34 H 3.196979 3.608696 4.993187 5.876768 5.635229 35 H 2.757030 4.038014 4.996359 5.053205 4.097669 36 H 7.298298 8.318055 9.606201 10.030994 9.208710 37 H 8.315713 9.131283 10.499801 11.139523 10.488914 38 H 10.024422 10.610832 11.995271 12.818702 12.346517 39 H 8.127003 8.172313 9.460838 10.590635 10.563027 40 H 5.889013 6.130201 7.474669 8.479765 8.312725 41 H 2.145783 1.081630 2.146196 3.402920 3.867552 42 H 3.907850 3.404513 2.147308 1.083162 2.162454 43 H 3.409950 3.868941 3.377687 2.162441 1.083413 44 H 2.749515 3.989751 4.924977 4.983377 4.054692 45 H 3.461410 4.470837 5.691775 6.121809 5.429835 46 H 3.331879 3.676187 4.768830 5.475403 5.248978 47 H 4.010617 4.741291 5.665023 5.989417 5.426943 48 H 2.668904 3.203439 3.954405 4.270239 3.877223 31 32 33 34 35 31 C 0.000000 32 H 6.411404 0.000000 33 H 2.987334 4.162020 0.000000 34 H 4.435220 5.003052 4.922585 0.000000 35 H 2.822576 7.124966 4.725346 3.495764 0.000000 36 H 7.845831 8.825559 8.547570 5.244652 5.211800 37 H 9.110188 8.419329 9.238052 5.637246 6.809348 38 H 10.999088 9.134145 10.848714 7.011027 8.930898 39 H 9.416850 7.353387 9.428357 4.988853 8.070113 40 H 7.115747 6.466909 7.527378 2.739870 5.620332 41 H 3.366896 5.164266 4.107637 3.168251 4.520520 42 H 3.386788 7.819559 4.656884 6.930040 6.060541 43 H 2.135443 7.901338 3.970153 6.556859 4.570524 44 H 2.817636 5.160294 2.702728 3.630711 2.565767 45 H 4.112200 4.601000 3.799567 2.536226 3.067907 46 H 4.259839 7.382509 6.172378 2.655774 3.061291 47 H 4.434758 8.581863 6.759918 3.898097 2.513948 48 H 3.079091 7.834537 5.639357 3.749521 2.474034 36 37 38 39 40 36 H 0.000000 37 H 2.328877 0.000000 38 H 4.723386 2.457581 0.000000 39 H 6.294802 4.956755 4.302575 0.000000 40 H 4.751349 4.297727 4.956262 2.472372 0.000000 41 H 8.222024 8.804207 10.079973 7.331272 5.448055 42 H 11.094663 12.222556 13.890332 11.569655 9.501789 43 H 9.717677 11.131188 13.092826 11.524228 9.230851 44 H 5.993897 7.017932 8.958309 8.226474 6.056369 45 H 4.839938 5.463947 7.253114 6.580562 4.536247 46 H 5.815220 6.898632 8.477086 6.391236 4.052519 47 H 5.388148 7.000351 8.903911 7.566870 5.171079 48 H 6.711561 8.125405 9.938019 8.093325 5.707448 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950548 2.519193 0.000000 44 H 4.472644 5.980385 4.534373 0.000000 45 H 4.540638 7.177102 6.085452 1.772345 0.000000 46 H 3.514818 6.435211 6.084023 4.762194 4.409058 47 H 4.909346 6.908753 6.008194 4.910411 4.851155 48 H 3.560660 5.171374 4.576347 4.425302 4.754861 46 47 48 46 H 0.000000 47 H 1.776163 0.000000 48 H 1.774343 1.771378 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321801 0.0730397 0.0655379 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0507468405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0082873326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000372 0.000269 -0.000406 Rot= 1.000000 -0.000002 0.000017 0.000012 Ang= 0.00 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3633. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3660 3561. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3633. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 3660 3561. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390200 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006073 0.000065344 -0.000013246 2 9 -0.000000270 0.000000619 -0.000001228 3 9 0.000002912 0.000003174 -0.000000427 4 8 -0.000013769 -0.000019295 -0.000013713 5 7 0.000027333 -0.000041618 -0.000041680 6 7 -0.000005134 0.000009098 0.000008618 7 7 0.000002087 0.000003664 0.000003647 8 7 0.000000374 0.000042652 0.000011239 9 7 0.029599327 -0.017259255 0.026615611 10 6 0.000000354 0.000002216 0.000001621 11 6 -0.000009058 0.000015701 0.000018287 12 6 -0.000006286 0.000022801 0.000009431 13 6 -0.000000339 0.000033447 0.000015382 14 6 0.000009877 0.000051888 0.000011626 15 6 0.000011778 0.000008795 -0.000005446 16 6 -0.000045664 -0.000089765 -0.000042647 17 6 0.000015074 -0.000015691 -0.000005497 18 6 -0.000022980 0.000001223 0.000006216 19 6 -0.029021627 0.016917807 -0.026099605 20 6 0.000060471 -0.000034862 0.000056733 21 6 -0.000052493 0.000058949 -0.000132506 22 6 0.000372874 -0.000137898 -0.000171142 23 6 -0.000667397 0.000384171 -0.000605463 24 6 -0.000079988 0.000008627 0.000426340 25 6 -0.000130569 0.000057705 -0.000039531 26 6 -0.000009289 -0.000034652 -0.000010971 27 6 0.000000861 0.000005208 -0.000000006 28 6 -0.000001427 0.000003739 0.000002079 29 6 -0.000001203 -0.000001726 -0.000001139 30 6 0.000006394 0.000014065 0.000006115 31 6 -0.000006876 -0.000009946 -0.000003336 32 1 0.000002420 -0.000003002 -0.000001571 33 1 0.000005280 -0.000008398 -0.000007198 34 1 0.000001224 0.000007289 0.000017260 35 1 -0.000012781 -0.000014142 0.000006577 36 1 0.000001230 -0.000018638 -0.000007963 37 1 -0.000018927 0.000005130 -0.000013195 38 1 0.000001169 -0.000000249 0.000012744 39 1 0.000000392 -0.000030064 -0.000007062 40 1 -0.000022901 -0.000010439 -0.000014895 41 1 0.000001784 0.000004947 0.000002346 42 1 0.000001496 0.000004935 0.000001878 43 1 -0.000002199 -0.000001855 -0.000000549 44 1 -0.000002105 -0.000000269 0.000007799 45 1 0.000004834 -0.000004173 -0.000000557 46 1 -0.000001030 0.000000852 -0.000000179 47 1 -0.000001514 0.000001908 0.000001280 48 1 0.000000208 -0.000000016 -0.000002082 ------------------------------------------------------------------- Cartesian Forces: Max 0.029599327 RMS 0.005064497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043386548 RMS 0.002691468 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312180 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 -0.00002 0.00000 -0.00002 -0.00002 3.27642 R2 3.24696 0.00004 0.00000 0.00004 0.00004 3.24700 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65277 0.00000 0.00000 0.00000 0.00000 2.65276 R6 1.84014 0.00001 0.00000 0.00001 0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46160 0.00002 0.00000 0.00002 0.00002 2.46162 R14 2.60715 0.00001 0.00000 0.00001 0.00001 2.60717 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95536 -0.00001 0.00000 -0.00001 -0.00001 2.95536 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90172 0.00000 0.00000 0.00000 0.00000 2.90172 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06407 0.00000 0.00000 0.00000 0.00000 2.06407 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06410 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58138 0.00000 0.00000 0.00000 0.00000 2.58138 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78690 0.00006 0.00000 0.00007 0.00007 2.78697 R32 2.71222 0.00085 0.00000 0.00098 0.00098 2.71320 R33 2.64600 -0.00012 0.00000 -0.00013 -0.00013 2.64587 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61818 0.00015 0.00000 0.00017 0.00017 2.61835 R36 2.04928 0.00001 0.00000 0.00002 0.00002 2.04929 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04825 R39 2.64389 -0.00030 0.00000 -0.00035 -0.00035 2.64355 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04757 0.00001 0.00000 0.00001 0.00001 2.04758 R43 2.63367 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56306 -0.00001 0.00000 -0.00001 -0.00001 1.56306 A2 1.86173 -0.00001 0.00000 -0.00001 -0.00001 1.86172 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11151 0.00000 0.00000 0.00000 0.00000 2.11152 A5 2.25684 0.00000 0.00000 0.00000 0.00000 2.25684 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95816 0.00002 0.00000 0.00003 0.00003 1.95818 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95464 A16 1.90179 0.00000 0.00000 0.00000 0.00000 1.90179 A17 1.85924 0.00000 0.00000 0.00000 0.00000 1.85924 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A21 1.91423 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92953 -0.00001 0.00000 -0.00001 -0.00001 1.92952 A23 1.86908 0.00000 0.00000 0.00000 0.00000 1.86908 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90808 -0.00001 0.00000 -0.00001 -0.00001 1.90808 A26 1.92707 0.00001 0.00000 0.00001 0.00001 1.92708 A27 1.94388 0.00000 0.00000 0.00000 0.00000 1.94389 A28 1.92715 -0.00001 0.00000 -0.00002 -0.00002 1.92713 A29 1.88456 0.00001 0.00000 0.00001 0.00001 1.88456 A30 1.91472 0.00001 0.00000 0.00001 0.00001 1.91473 A31 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A32 1.88978 0.00000 0.00000 0.00000 0.00000 1.88978 A33 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89629 0.00000 0.00000 0.00000 0.00000 1.89628 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14495 0.00001 0.00000 0.00002 0.00002 2.14496 A41 2.15353 -0.00001 0.00000 -0.00001 -0.00001 2.15352 A42 1.92612 0.00002 0.00000 0.00002 0.00002 1.92614 A43 2.10976 0.00000 0.00000 0.00000 0.00000 2.10976 A44 2.24709 -0.00001 0.00000 -0.00001 -0.00001 2.24708 A45 1.99273 -0.00003 0.00000 -0.00003 -0.00003 1.99270 A46 2.08180 0.00001 0.00000 0.00001 0.00001 2.08181 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20862 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11357 A49 2.09065 0.00004 0.00000 0.00005 0.00005 2.09071 A50 2.07901 -0.00009 0.00000 -0.00010 -0.00010 2.07891 A51 2.10660 -0.00001 0.00000 -0.00002 -0.00002 2.10658 A52 2.10018 -0.00001 0.00000 -0.00002 -0.00002 2.10017 A53 2.07625 0.00003 0.00000 0.00003 0.00003 2.07629 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09524 -0.00005 0.00000 -0.00005 -0.00005 2.09519 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09351 0.00003 0.00000 0.00003 0.00003 2.09354 A59 2.09781 -0.00007 0.00000 -0.00008 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-0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043387 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.033018 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.094860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994873 7.921324 6.672636 2 9 0 -2.009674 10.817007 2.839548 3 9 0 2.398293 9.468888 -0.010919 4 8 0 1.072476 8.392953 4.462915 5 7 0 1.123022 11.163327 5.086955 6 7 0 2.150651 10.896873 5.924520 7 7 0 2.717706 12.531845 4.468508 8 7 0 -0.510610 7.361908 6.486532 9 7 0 3.795462 4.287370 11.991021 10 6 0 3.077957 11.742189 5.514827 11 6 0 1.481694 12.133124 4.227371 12 6 0 -0.102196 10.395511 5.143376 13 6 0 -0.064803 9.169322 4.190062 14 6 0 -1.365576 8.320099 4.370661 15 6 0 -1.375483 7.104941 3.431978 16 6 0 -1.498590 7.859800 5.798888 17 6 0 -2.211094 7.231135 8.037065 18 6 0 -0.891301 7.007916 7.764501 19 6 0 2.998033 4.752608 11.273549 20 6 0 0.109776 6.432498 8.681984 21 6 0 -0.117175 6.385813 10.062813 22 6 0 0.823988 5.832629 10.916047 23 6 0 2.017987 5.323266 10.393052 24 6 0 2.260685 5.372949 9.016257 25 6 0 1.309965 5.924475 8.171570 26 6 0 0.058493 9.654175 2.748159 27 6 0 1.181165 9.325917 1.990398 28 6 0 1.303290 9.800496 0.694579 29 6 0 0.342217 10.603115 0.102605 30 6 0 -0.783483 10.936940 0.847288 31 6 0 -0.903873 10.461397 2.141697 32 1 0 4.046462 11.795436 5.991463 33 1 0 0.819652 12.512946 3.462574 34 1 0 0.912671 7.954123 5.317383 35 1 0 -2.220210 8.958310 4.135458 36 1 0 -2.760418 7.014951 8.941136 37 1 0 -1.027710 6.799168 10.482424 38 1 0 0.642561 5.801683 11.984196 39 1 0 3.187211 4.979457 8.614088 40 1 0 1.492297 5.959271 7.104054 41 1 0 1.955072 8.705200 2.421329 42 1 0 0.472627 10.956861 -0.912825 43 1 0 -1.567230 11.561755 0.436033 44 1 0 -0.940782 11.047723 4.897410 45 1 0 -0.210726 10.059979 6.175136 46 1 0 -0.495288 6.484114 3.611541 47 1 0 -2.271316 6.502659 3.599662 48 1 0 -1.368365 7.427561 2.388456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903892 0.000000 3 F 8.726459 5.419664 0.000000 4 O 4.652809 4.243938 4.788592 0.000000 5 N 5.475585 3.870990 5.521391 2.840239 0.000000 6 N 5.990825 5.179936 6.109820 3.093278 1.352233 7 N 7.664767 5.286048 5.435899 4.453903 2.190510 8 N 2.553261 5.242651 7.424146 2.768436 4.367878 9 N 9.359461 12.652479 13.147120 8.996824 10.103804 10 C 7.267654 5.822119 6.013627 4.043001 2.083248 11 C 6.615001 3.980938 5.089343 3.769857 1.344632 12 C 4.102172 3.020556 5.803260 2.419322 1.447026 13 C 4.038067 2.884662 4.879018 1.403781 2.488253 14 C 2.848283 2.998953 5.889369 2.440884 3.845796 15 C 3.713592 3.812166 5.628780 2.952001 5.044995 16 C 1.733807 4.214733 7.178350 2.946091 4.277030 17 C 1.718238 6.317692 9.540651 4.990611 5.939833 18 C 2.539981 6.325749 8.794030 4.083530 5.337995 19 C 8.192930 11.531975 12.245088 7.958933 9.104226 20 C 3.986594 7.605922 9.488073 4.750865 6.027574 21 C 4.704493 8.682891 10.831113 6.066526 7.008702 22 C 6.078889 9.904721 11.623226 6.946936 7.904688 23 C 6.761670 10.171464 11.205955 6.744146 7.941156 24 C 6.293463 9.274992 9.913907 5.591529 7.089582 25 C 4.976530 7.961617 8.983342 4.461380 6.082382 26 C 5.265675 2.374415 3.622362 2.357801 2.980055 27 C 6.429271 3.622963 2.346723 2.644915 3.601128 28 C 7.598859 4.075527 1.344143 4.029244 4.602475 29 C 7.841778 3.614968 2.350917 4.942712 5.076144 30 C 6.922344 2.342440 3.607686 4.794706 4.654115 31 C 5.599433 1.355083 4.064865 3.684083 3.643563 32 H 8.065553 6.897005 6.645140 4.770530 3.124772 33 H 6.777764 3.357000 4.880937 4.247228 2.133569 34 H 4.136023 4.782873 5.735188 0.973768 3.224335 35 H 2.848283 2.275624 6.227656 3.356879 4.116387 36 H 2.454093 7.228321 10.619481 6.053464 6.866210 37 H 4.432094 8.690273 11.356722 6.571561 7.265165 38 H 6.777646 10.761618 12.665456 7.966755 8.749287 39 H 7.116319 9.717506 9.755415 5.775491 7.412273 40 H 4.916347 7.351695 7.985053 3.615892 5.593501 41 H 6.571912 4.511524 2.587565 2.246007 3.720250 42 H 8.875655 4.501298 2.595321 5.985986 6.038460 43 H 7.361121 2.554856 4.506133 5.764124 5.387696 44 H 4.140662 2.330355 6.142787 3.360029 2.075712 45 H 3.545818 3.864642 6.739706 2.712431 2.044603 46 H 4.205211 4.654385 5.513974 2.612735 5.166315 47 H 3.461115 4.388603 6.606062 3.936923 5.954444 48 H 4.609070 3.478952 4.910370 3.345604 5.238784 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.460285 6.420491 0.000000 9 N 9.121040 11.212544 7.635080 0.000000 10 C 1.319963 1.359456 5.745335 9.901021 0.000000 11 C 2.203664 1.320928 5.642480 11.277572 2.087685 12 C 2.436569 3.601558 3.342696 9.969522 3.473454 13 C 3.301668 4.373380 2.956225 9.979483 4.272187 14 C 4.627969 5.866991 2.475077 10.048339 5.724054 15 C 5.746750 6.876037 3.185018 10.389158 6.758362 16 C 4.749373 6.432345 1.302633 8.895603 6.008195 17 C 6.076619 8.070019 2.304972 7.770343 7.394954 18 C 5.269059 7.375792 1.379653 6.872451 6.574905 19 C 8.190370 10.339425 6.483407 1.169233 9.056683 20 C 5.630224 7.858544 2.463472 5.397739 6.858119 21 C 6.528259 8.781032 3.727914 4.840473 7.719055 22 C 7.233391 9.488753 4.872417 3.517536 8.317238 23 C 7.144962 9.357000 5.080430 2.604996 8.131617 24 C 6.331247 8.493568 4.246828 3.518983 7.314039 25 C 5.520936 7.704009 2.867065 4.842109 6.635501 26 C 4.001336 4.279253 4.421967 11.322457 4.596892 27 C 4.345702 4.333586 5.189860 11.499303 4.675232 28 C 5.410393 4.868612 6.540922 12.814643 5.491303 29 C 6.103394 5.331422 7.210219 13.897769 6.170406 30 C 5.864216 5.283491 6.682543 13.761043 6.111060 31 C 4.881547 4.776677 5.351549 12.538403 5.373397 32 H 2.099047 2.151112 6.377160 9.613988 1.080750 33 H 3.231785 2.148226 6.119404 12.216791 3.147341 34 H 3.249767 4.993424 1.934776 8.142052 4.367709 35 H 5.105212 6.104432 3.316441 10.941475 6.141922 36 H 6.948948 8.969413 3.347699 7.727941 8.256693 37 H 6.904176 9.113667 4.068319 5.643402 8.122005 38 H 8.059465 10.299849 5.829959 3.497710 9.114467 39 H 6.582100 8.628142 4.886354 3.500376 7.439885 40 H 5.119047 7.186547 2.521976 5.655287 6.203394 41 H 4.136911 4.406333 4.940638 10.699685 4.478159 42 H 7.040501 6.039843 8.284982 14.900758 6.979913 43 H 6.662447 5.963439 7.440678 14.669454 6.885090 44 H 3.261084 3.971286 4.036779 10.883644 4.124772 45 H 2.517796 4.195047 2.732487 9.121243 3.752502 46 H 5.641215 6.901651 3.006049 9.667053 6.636108 47 H 6.653411 7.873775 3.488899 10.589061 7.728858 48 H 6.076459 6.861219 4.187395 11.346152 6.939740 11 12 13 14 15 11 C 0.000000 12 C 2.523306 0.000000 13 C 3.343227 1.553623 0.000000 14 C 4.760949 2.549618 1.563907 0.000000 15 C 5.837700 3.921479 2.560126 1.535524 0.000000 16 C 5.441787 2.968070 2.521688 1.506453 2.487415 17 C 7.223569 4.778511 4.812751 3.917048 4.681986 18 C 6.664094 4.355317 4.258097 3.669457 4.360574 19 C 10.316003 8.890039 8.891801 8.911675 9.281775 20 C 7.363618 5.317156 5.262894 4.932262 5.497339 21 C 8.345080 6.346556 6.499221 6.140079 6.787375 22 C 9.212340 7.416296 7.560579 7.336469 7.903653 23 C 9.202033 7.601444 7.589945 7.529855 7.946481 24 C 8.321071 6.768201 6.566012 6.589160 6.885179 25 C 7.357549 5.581606 5.317089 5.229192 5.573945 26 C 3.218503 2.512461 1.526226 2.537763 3.003746 27 C 3.602052 3.568237 2.532879 3.628114 3.680670 28 C 4.237169 4.703321 3.806371 4.777866 4.683503 29 C 4.544561 5.064580 4.350716 5.132740 5.125665 30 C 4.241090 4.383339 3.849040 4.427283 4.659968 31 C 3.582686 3.107588 2.563063 3.125157 3.626712 32 H 3.131148 4.459866 5.200387 6.632883 7.612438 33 H 1.080500 2.856297 3.534306 4.814541 5.836615 34 H 4.356141 2.649642 1.924323 2.494120 3.084074 35 H 4.877703 2.750896 2.166399 1.092260 2.154861 36 H 8.149281 5.737361 5.871998 4.953608 5.681282 37 H 8.594992 6.503514 6.792543 6.307221 7.065638 38 H 10.047867 8.273738 8.519970 8.266859 8.883210 39 H 8.563120 7.224935 6.906705 7.063600 7.224273 40 H 6.811158 5.105574 4.606554 4.605691 4.798006 41 H 3.903401 3.807761 2.724651 3.869742 3.830775 42 H 5.368745 6.109264 5.433561 6.184394 6.093449 43 H 4.898637 5.066115 4.698271 5.101989 5.373606 44 H 2.737780 1.090462 2.189993 2.810311 4.228710 45 H 3.309985 1.090362 2.180615 2.759890 4.196883 46 H 6.016562 4.219012 2.780350 2.168987 1.091976 47 H 6.795678 4.716188 3.511177 2.172071 1.092418 48 H 5.800584 4.242817 2.824675 2.173883 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431526 0.000000 18 C 2.226689 1.366005 0.000000 19 C 7.736031 6.614600 5.703223 0.000000 20 C 3.596703 2.537750 1.474800 4.228507 0.000000 21 C 4.718263 3.033599 2.503701 3.719914 1.400134 22 C 5.974036 4.410904 3.775679 2.453717 2.420946 23 C 6.317172 5.203438 4.267468 1.435763 2.792744 24 C 5.537873 4.940493 3.764973 2.454358 2.420907 25 C 4.154887 3.758099 2.486991 3.720903 1.399666 26 C 3.866682 6.244571 5.750520 10.263943 6.752193 27 C 4.882128 7.242769 6.558087 10.506810 7.368654 28 C 6.137654 8.536077 7.911923 11.843476 8.750230 29 C 6.584982 8.991402 8.552876 12.886884 9.542213 30 C 5.873543 8.213644 7.955921 12.698533 9.081319 31 C 4.527365 6.848269 6.598683 11.454513 7.748217 32 H 6.802493 8.010889 7.102501 8.865724 7.176176 33 H 5.699506 7.616359 7.193003 11.224060 8.044751 34 H 2.460675 4.204436 3.184024 7.076323 3.778958 35 H 2.120014 4.266820 4.328971 9.791340 5.699075 36 H 3.489943 1.079739 2.208646 6.611967 2.940140 37 H 4.825161 2.750777 2.729338 4.584855 2.160996 38 H 6.861371 5.076074 4.649038 2.674664 3.403879 39 H 6.178872 5.877474 4.633649 2.675814 3.403902 40 H 3.776357 4.025326 2.686519 4.594341 2.150621 41 H 4.904119 7.146069 6.287456 9.750516 6.911302 42 H 7.650135 10.059022 9.630704 13.906047 10.614230 43 H 6.516854 8.771802 8.654523 13.588887 9.854812 44 H 3.359563 5.102692 4.954059 9.787639 6.060278 45 H 2.577002 3.933270 3.507756 8.028582 4.421043 46 H 2.771933 4.804923 4.204554 8.596963 5.106678 47 H 2.697320 4.497205 4.416516 9.471920 5.612889 48 H 3.440180 5.714504 5.413461 10.255032 6.540913 21 22 23 24 25 21 C 0.000000 22 C 1.385571 0.000000 23 C 2.407692 1.399503 0.000000 24 C 2.788438 2.425820 1.398905 0.000000 25 C 2.413786 2.788685 2.407848 1.386198 0.000000 26 C 8.013564 9.050115 9.002265 7.903644 6.700017 27 C 8.688716 9.591550 9.344843 8.133512 7.056435 28 C 10.071822 10.975067 10.705922 9.474709 8.421934 29 C 10.826007 11.828786 11.686673 10.511344 9.377335 30 C 10.299642 11.402537 11.422923 10.342002 9.118796 31 C 8.942783 10.069767 10.150001 9.119556 7.864102 32 H 7.948320 8.378004 8.085647 7.320296 6.834433 33 H 9.054423 10.009042 10.057785 9.159669 8.113138 34 H 5.102870 5.987791 5.822848 4.707576 3.524727 35 H 6.795148 8.063089 8.386498 7.533620 6.160884 36 H 2.939509 4.259827 5.272856 5.283302 4.283619 37 H 1.084440 2.133310 3.385638 3.872632 3.401449 38 H 2.147119 1.083890 2.156947 3.407462 3.872548 39 H 3.872416 3.407601 2.156387 1.083987 2.147774 40 H 3.395083 3.872204 3.390923 2.142595 1.083534 41 H 8.250215 9.038321 8.659666 7.395295 6.419803 42 H 11.904074 12.895868 12.725895 11.530998 10.418843 43 H 11.025785 12.180784 12.284737 11.250533 9.994784 44 H 7.006649 8.156936 8.469109 7.708265 6.483337 45 H 5.349980 6.435632 6.722680 6.012328 4.837421 46 H 6.463091 7.451223 7.324822 6.167741 4.936193 47 H 6.813685 7.972411 8.120298 7.152257 5.836284 48 H 7.845156 8.948186 8.942539 7.830657 6.548063 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405852 1.385383 0.000000 29 C 2.824880 2.428751 1.385025 0.000000 30 C 2.442892 2.786025 2.381061 1.390393 0.000000 31 C 1.394831 2.378989 2.720756 2.393892 1.384243 32 H 5.568476 5.506086 6.289814 7.058450 7.108300 33 H 3.043407 3.529185 3.905520 3.894199 3.448703 34 H 3.196984 3.608703 4.993195 5.876775 5.635235 35 H 2.757048 4.038040 4.996396 5.053248 4.097709 36 H 7.298268 8.318016 9.606179 10.030997 9.208726 37 H 8.315633 9.131160 10.499688 11.139451 10.488882 38 H 10.024331 10.610670 11.995104 12.818587 12.346464 39 H 8.127175 8.172466 9.460983 10.590792 10.563200 40 H 5.889136 6.130300 7.474764 8.479874 8.312850 41 H 2.145782 1.081630 2.146196 3.402920 3.867551 42 H 3.907852 3.404513 2.147308 1.083162 2.162455 43 H 3.409951 3.868940 3.377687 2.162441 1.083413 44 H 2.749510 3.989736 4.924960 4.983364 4.054689 45 H 3.461405 4.470821 5.691756 6.121795 5.429832 46 H 3.331874 3.676200 4.768851 5.475420 5.248982 47 H 4.010626 4.741322 5.665072 5.989466 5.426975 48 H 2.668918 3.203484 3.954464 4.270287 3.877245 31 32 33 34 35 31 C 0.000000 32 H 6.411410 0.000000 33 H 2.987324 4.162020 0.000000 34 H 4.435226 5.003071 4.922584 0.000000 35 H 2.822604 7.124971 4.725354 3.495752 0.000000 36 H 7.845834 8.825374 8.547484 5.244541 5.211814 37 H 9.110158 8.418946 9.237873 5.637078 6.809400 38 H 10.999054 9.133700 10.848524 7.010874 8.930983 39 H 9.417031 7.353506 9.428515 4.989032 8.070291 40 H 7.115880 6.467027 7.527515 2.739999 5.620454 41 H 3.366896 5.164236 4.107591 3.168256 4.520540 42 H 3.386790 7.819508 4.656816 6.930048 6.060589 43 H 2.135444 7.901326 3.970128 6.556866 4.570563 44 H 2.817640 5.160294 2.702732 3.630706 2.565765 45 H 4.112204 4.601000 3.799568 2.536215 3.067896 46 H 4.259831 7.382525 6.172364 2.655781 3.061289 47 H 4.434768 8.581872 6.759913 3.898088 2.513944 48 H 3.079092 7.834562 5.639352 3.749534 2.474035 36 37 38 39 40 36 H 0.000000 37 H 2.329036 0.000000 38 H 4.723611 2.457662 0.000000 39 H 6.294798 4.956570 4.302201 0.000000 40 H 4.751306 4.297586 4.956074 2.472443 0.000000 41 H 8.221962 8.804045 10.079759 7.331411 5.448137 42 H 11.094673 12.222484 13.890209 11.569805 9.501894 43 H 9.717710 11.131185 13.092810 11.524406 9.230982 44 H 5.993833 7.017846 8.958262 8.226656 6.056525 45 H 4.839822 5.463797 7.253025 6.580742 4.536406 46 H 5.815253 6.898678 8.477132 6.391421 4.052604 47 H 5.388229 7.000492 8.904070 7.567042 5.171152 48 H 6.711607 8.125469 9.938085 8.093515 5.707550 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950547 2.519193 0.000000 44 H 4.472624 5.980369 4.534374 0.000000 45 H 4.540614 7.177086 6.085453 1.772344 0.000000 46 H 3.514839 6.435233 6.084024 4.762190 4.409059 47 H 4.909380 6.908812 6.008222 4.910405 4.851147 48 H 3.560713 5.171429 4.576359 4.425297 4.754861 46 47 48 46 H 0.000000 47 H 1.776164 0.000000 48 H 1.774343 1.771379 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320335 0.0729883 0.0654869 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.1740153641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1315658669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000646 -0.000231 0.000347 Rot= 1.000000 0.000000 -0.000014 -0.000018 Ang= 0.00 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 9.33D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1107 585. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2894 1493. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438165 A.U. after 11 cycles NFock= 11 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 0.000014944 0.000039917 0.000032200 2 9 -0.000000772 -0.000000797 0.000000997 3 9 -0.000000226 0.000003718 0.000001840 4 8 -0.000017956 -0.000025744 -0.000003333 5 7 0.000024766 -0.000043259 -0.000040653 6 7 -0.000004121 0.000007490 0.000010212 7 7 -0.000001333 0.000001959 0.000003427 8 7 0.000013097 0.000026294 0.000012770 9 7 -0.015237946 0.008882304 -0.013705981 10 6 0.000000209 0.000001281 0.000002505 11 6 -0.000007697 0.000018608 0.000015815 12 6 -0.000003321 0.000025334 0.000008986 13 6 0.000004288 0.000039304 0.000013344 14 6 0.000008923 0.000055659 0.000007810 15 6 0.000010509 0.000002961 -0.000002409 16 6 -0.000008419 -0.000101586 -0.000029451 17 6 -0.000013568 -0.000004547 -0.000000741 18 6 0.000014635 0.000002484 -0.000006830 19 6 0.014940877 -0.008713691 0.013435497 20 6 -0.000036288 0.000012183 -0.000025001 21 6 0.000036086 -0.000010872 0.000070968 22 6 -0.000177350 0.000094843 0.000090240 23 6 0.000339627 -0.000205322 0.000309305 24 6 0.000054616 0.000022229 -0.000217565 25 6 0.000065124 -0.000037431 0.000017585 26 6 -0.000011821 -0.000035369 -0.000013271 27 6 0.000001802 0.000004535 0.000001302 28 6 0.000001963 0.000002890 0.000000586 29 6 -0.000002323 -0.000001365 -0.000000483 30 6 0.000007189 0.000013485 0.000005798 31 6 -0.000006511 -0.000009648 -0.000003806 32 1 0.000002199 -0.000003046 -0.000001520 33 1 0.000005423 -0.000008061 -0.000007086 34 1 0.000010778 0.000015068 0.000003234 35 1 -0.000013078 -0.000013817 0.000007602 36 1 -0.000004603 -0.000017011 -0.000004157 37 1 0.000006452 -0.000009513 0.000004848 38 1 0.000002033 0.000001936 -0.000007065 39 1 -0.000018024 -0.000022477 -0.000002720 40 1 -0.000002385 -0.000020746 0.000002907 41 1 0.000002261 0.000004876 0.000001475 42 1 0.000001407 0.000004832 0.000002054 43 1 -0.000002124 -0.000001857 -0.000000388 44 1 -0.000002169 -0.000000461 0.000007615 45 1 0.000005663 -0.000001740 0.000000643 46 1 -0.000001240 0.000001111 -0.000000587 47 1 -0.000001354 0.000001230 -0.000000001 48 1 -0.000000241 0.000001832 0.000001481 ------------------------------------------------------------------- Cartesian Forces: Max 0.015237946 RMS 0.002607434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022337011 RMS 0.001385691 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312375 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27642 0.00001 0.00000 0.00002 0.00002 3.27644 R2 3.24700 -0.00002 0.00000 -0.00004 -0.00004 3.24696 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R6 1.84016 -0.00001 0.00000 -0.00001 -0.00001 1.84014 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46162 -0.00001 0.00000 -0.00002 -0.00002 2.46160 R14 2.60717 -0.00001 0.00000 -0.00002 -0.00002 2.60715 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06067 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95536 0.00000 0.00000 0.00001 0.00001 2.95537 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90172 0.00000 0.00000 0.00000 0.00000 2.90172 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06407 0.00000 0.00000 0.00000 0.00000 2.06407 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58138 0.00000 0.00000 0.00000 0.00000 2.58138 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78697 -0.00003 0.00000 -0.00007 -0.00007 2.78690 R32 2.71320 -0.00044 0.00000 -0.00098 -0.00098 2.71222 R33 2.64587 0.00006 0.00000 0.00013 0.00013 2.64600 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61835 -0.00008 0.00000 -0.00017 -0.00017 2.61818 R36 2.04929 -0.00001 0.00000 -0.00001 -0.00001 2.04928 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64355 0.00016 0.00000 0.00035 0.00035 2.64389 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04758 0.00000 0.00000 -0.00001 -0.00001 2.04757 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56306 0.00000 0.00000 0.00001 0.00001 1.56307 A2 1.86172 0.00001 0.00000 0.00001 0.00001 1.86173 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11152 0.00000 0.00000 0.00000 0.00000 2.11151 A5 2.25684 0.00000 0.00000 0.00000 0.00000 2.25684 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95818 -0.00001 0.00000 -0.00003 -0.00003 1.95816 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95464 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90179 0.00000 0.00000 0.00000 0.00000 1.90179 A17 1.85924 0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A23 1.86908 0.00000 0.00000 0.00000 0.00000 1.86907 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90808 0.00000 0.00000 -0.00001 -0.00001 1.90807 A26 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A27 1.94389 0.00000 0.00000 0.00000 0.00000 1.94388 A28 1.92713 0.00000 0.00000 0.00001 0.00001 1.92714 A29 1.88456 0.00000 0.00000 0.00000 0.00000 1.88456 A30 1.91473 0.00000 0.00000 0.00000 0.00000 1.91473 A31 1.90256 0.00000 0.00000 0.00001 0.00001 1.90257 A32 1.88978 0.00000 0.00000 -0.00001 -0.00001 1.88977 A33 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 -0.00001 0.00000 -0.00002 -0.00002 2.14495 A41 2.15352 0.00001 0.00000 0.00001 0.00001 2.15353 A42 1.92614 -0.00001 0.00000 -0.00002 -0.00002 1.92612 A43 2.10976 0.00001 0.00000 0.00001 0.00001 2.10977 A44 2.24708 0.00000 0.00000 0.00001 0.00001 2.24709 A45 1.99270 0.00002 0.00000 0.00004 0.00004 1.99274 A46 2.08181 -0.00001 0.00000 -0.00001 -0.00001 2.08180 A47 2.20862 -0.00001 0.00000 -0.00002 -0.00002 2.20860 A48 2.11357 -0.00002 0.00000 -0.00005 -0.00005 2.11352 A49 2.09071 -0.00002 0.00000 -0.00006 -0.00006 2.09065 A50 2.07891 0.00005 0.00000 0.00011 0.00011 2.07902 A51 2.10658 0.00001 0.00000 0.00001 0.00001 2.10660 A52 2.10017 0.00001 0.00000 0.00001 0.00001 2.10018 A53 2.07629 -0.00001 0.00000 -0.00003 -0.00003 2.07626 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09519 0.00002 0.00000 0.00006 0.00006 2.09525 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09354 -0.00002 0.00000 -0.00003 -0.00003 2.09351 A59 2.09773 0.00004 0.00000 0.00009 0.00009 2.09781 A60 2.08848 -0.00005 0.00000 -0.00011 -0.00011 2.08837 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09973 A63 2.10633 0.00001 0.00000 0.00001 0.00001 2.10634 A64 2.08508 0.00001 0.00000 0.00001 0.00001 2.08510 A65 2.09176 -0.00001 0.00000 -0.00002 -0.00002 2.09173 A66 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A67 2.13991 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14105 -0.00001 0.00000 -0.00002 -0.00002 3.14103 A85 3.14235 0.00001 0.00000 0.00002 0.00002 3.14237 D1 0.00049 0.00000 0.00000 -0.00001 -0.00001 0.00048 D2 3.12574 0.00003 0.00000 0.00007 0.00007 3.12580 D3 0.00780 0.00000 0.00000 0.00000 0.00000 0.00781 D4 -3.11379 0.00001 0.00000 0.00002 0.00002 -3.11377 D5 1.25133 -0.00001 0.00000 -0.00002 -0.00002 1.25131 D6 -0.86293 -0.00001 0.00000 -0.00002 -0.00002 -0.86296 D7 -2.96310 -0.00001 0.00000 -0.00003 -0.00003 -2.96313 D8 0.00560 0.00000 0.00000 0.00000 0.00000 0.00559 D9 3.08471 0.00001 0.00000 0.00002 0.00002 3.08473 D10 -0.00683 0.00000 0.00000 0.00000 0.00000 -0.00682 D11 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14131 D12 -3.07918 -0.00001 0.00000 -0.00003 -0.00003 -3.07920 D13 0.06953 -0.00002 0.00000 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-1.09893 0.00000 0.00000 0.00000 0.00000 -1.09892 D33 3.07072 0.00000 0.00000 0.00000 0.00000 3.07072 D34 -1.08963 0.00000 0.00000 0.00001 0.00001 -1.08962 D35 1.02627 0.00000 0.00000 0.00001 0.00001 1.02627 D36 -1.11719 0.00000 0.00000 0.00000 0.00000 -1.11719 D37 1.00564 0.00000 0.00000 0.00001 0.00001 1.00565 D38 3.12154 0.00000 0.00000 0.00001 0.00001 3.12154 D39 -1.03974 0.00000 0.00000 -0.00001 -0.00001 -1.03975 D40 1.09211 0.00000 0.00000 -0.00001 -0.00001 1.09210 D41 -3.12807 -0.00001 0.00000 -0.00001 -0.00001 -3.12808 D42 3.12980 -0.00001 0.00000 -0.00002 -0.00002 3.12978 D43 -1.02154 -0.00001 0.00000 -0.00001 -0.00001 -1.02156 D44 1.04147 -0.00001 0.00000 -0.00002 -0.00002 1.04145 D45 1.02538 0.00000 0.00000 -0.00001 -0.00001 1.02537 D46 -3.12596 0.00000 0.00000 -0.00001 -0.00001 -3.12597 D47 -1.06295 -0.00001 0.00000 -0.00001 -0.00001 -1.06297 D48 -0.02781 -0.00002 0.00000 -0.00005 -0.00005 -0.02785 D49 -3.13810 -0.00001 0.00000 -0.00002 -0.00002 -3.13812 D50 2.04494 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-0.00001 3.13936 D87 -3.11569 -0.00001 0.00000 -0.00001 -0.00001 -3.11570 D88 0.01617 0.00000 0.00000 0.00000 0.00000 0.01617 D89 3.13841 0.00001 0.00000 0.00003 0.00003 3.13843 D90 0.00069 0.00001 0.00000 0.00001 0.00001 0.00071 D91 0.00653 0.00000 0.00000 0.00001 0.00001 0.00653 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14091 0.00000 0.00000 0.00000 0.00000 3.14090 D94 0.00177 0.00001 0.00000 0.00002 0.00002 0.00180 D95 -0.00457 0.00000 0.00000 0.00001 0.00001 -0.00456 D96 3.13948 0.00001 0.00000 0.00003 0.00003 3.13952 D97 0.00028 -0.00001 0.00000 -0.00002 -0.00002 0.00026 D98 -3.13538 0.00001 0.00000 0.00002 0.00002 -3.13537 D99 3.13941 -0.00002 0.00000 -0.00004 -0.00004 3.13936 D100 0.00374 0.00000 0.00000 -0.00001 -0.00001 0.00374 D101 -3.11041 0.00002 0.00000 0.00004 0.00004 -3.11037 D102 0.02558 0.00001 0.00000 0.00001 0.00001 0.02559 D103 0.00156 0.00000 0.00000 0.00001 0.00001 0.00157 D104 3.13755 -0.00001 0.00000 -0.00001 -0.00001 3.13754 D105 -0.02211 -0.00001 0.00000 -0.00003 -0.00003 -0.02214 D106 3.10921 -0.00002 0.00000 -0.00004 -0.00004 3.10918 D107 -3.13333 0.00000 0.00000 0.00000 0.00000 -3.13333 D108 -0.00201 0.00000 0.00000 -0.00001 -0.00001 -0.00201 D109 3.13974 -0.00001 0.00000 -0.00002 -0.00002 3.13972 D110 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00011 D111 0.00379 0.00000 0.00000 0.00001 0.00001 0.00380 D112 -3.13605 0.00001 0.00000 0.00002 0.00002 -3.13603 D113 -3.14085 0.00000 0.00000 0.00001 0.00001 -3.14084 D114 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13998 0.00000 0.00000 -0.00001 -0.00001 3.13997 D117 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14038 0.00000 0.00000 0.00001 0.00001 -3.14037 D120 0.00023 0.00000 0.00000 0.00001 0.00001 0.00024 D121 3.13243 0.00000 0.00000 -0.00001 -0.00001 3.13242 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00820 0.00000 0.00000 -0.00001 -0.00001 -0.00821 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022337 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032880 0.000006 NO RMS Displacement 0.003124 0.000004 NO Predicted change in Energy=-6.466503D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994283 7.920900 6.673273 2 9 0 -2.009658 10.816518 2.840103 3 9 0 2.398289 9.468999 -0.010676 4 8 0 1.072855 8.392757 4.463196 5 7 0 1.123231 11.163130 5.087255 6 7 0 2.150939 10.896766 5.924753 7 7 0 2.717745 12.531800 4.468713 8 7 0 -0.510024 7.361522 6.486934 9 7 0 3.778063 4.298062 11.974564 10 6 0 3.078139 11.742170 5.515003 11 6 0 1.481754 12.132967 4.227655 12 6 0 -0.101920 10.395217 5.143774 13 6 0 -0.064511 9.169038 4.190449 14 6 0 -1.365207 8.319711 4.371148 15 6 0 -1.375102 7.104573 3.432439 16 6 0 -1.498073 7.859369 5.799376 17 6 0 -2.210384 7.230770 8.037636 18 6 0 -0.890614 7.007572 7.764935 19 6 0 2.998635 4.752741 11.273356 20 6 0 0.110528 6.432226 8.682331 21 6 0 -0.116318 6.385741 10.063254 22 6 0 0.824825 5.832684 10.916444 23 6 0 2.018863 5.323143 10.393230 24 6 0 2.261460 5.372618 9.016222 25 6 0 1.310664 5.924080 8.171721 26 6 0 0.058629 9.653917 2.748543 27 6 0 1.181290 9.325805 1.990702 28 6 0 1.303287 9.800449 0.694894 29 6 0 0.342089 10.602986 0.103008 30 6 0 -0.783604 10.936657 0.847770 31 6 0 -0.903863 10.461052 2.142168 32 1 0 4.046672 11.795503 5.991573 33 1 0 0.819628 12.512730 3.462901 34 1 0 0.913180 7.953921 5.317677 35 1 0 -2.219908 8.957865 4.136037 36 1 0 -2.759619 7.014587 8.941764 37 1 0 -1.026787 6.799192 10.482895 38 1 0 0.643530 5.801886 11.984612 39 1 0 3.187886 4.979006 8.613962 40 1 0 1.492802 5.958737 7.104174 41 1 0 1.955298 8.705170 2.421568 42 1 0 0.472404 10.956791 -0.912414 43 1 0 -1.567445 11.561399 0.436585 44 1 0 -0.940581 11.047363 4.897886 45 1 0 -0.210333 10.059672 6.175543 46 1 0 -0.494844 6.483809 3.611914 47 1 0 -2.270874 6.502217 3.600182 48 1 0 -1.368095 7.427219 2.388926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903802 0.000000 3 F 8.726489 5.419662 0.000000 4 O 4.652817 4.243929 4.788590 0.000000 5 N 5.475530 3.871024 5.521300 2.840238 0.000000 6 N 5.990774 5.179968 6.109747 3.093295 1.352233 7 N 7.664708 5.286105 5.435782 4.453917 2.190509 8 N 2.553267 5.242640 7.424195 2.768477 4.367933 9 N 9.332380 12.626415 13.125865 8.972476 10.080293 10 C 7.267599 5.822164 6.013537 4.043022 2.083247 11 C 6.614943 3.980993 5.089225 3.769861 1.344632 12 C 4.102119 3.020573 5.803213 2.419325 1.447024 13 C 4.038048 2.884653 4.879017 1.403782 2.488251 14 C 2.848284 2.998910 5.889409 2.440893 3.845799 15 C 3.713643 3.812094 5.628857 2.952011 5.044995 16 C 1.733819 4.214706 7.178388 2.946108 4.277053 17 C 1.718216 6.317612 9.540695 4.990641 5.939797 18 C 2.539945 6.325686 8.794068 4.083557 5.337996 19 C 8.192257 11.531355 12.244708 7.958431 9.103739 20 C 3.986517 7.605842 9.488108 4.750879 6.027568 21 C 4.704399 8.682766 10.831149 6.066539 7.008601 22 C 6.078712 9.904554 11.623275 6.946935 7.904565 23 C 6.761513 10.171326 11.205951 6.744091 7.941094 24 C 6.293329 9.274855 9.913826 5.591428 7.089596 25 C 4.976466 7.961573 8.983374 4.461399 6.082492 26 C 5.265656 2.374413 3.622359 2.357798 2.980047 27 C 6.429280 3.622962 2.346722 2.644913 3.601080 28 C 7.598870 4.075527 1.344142 4.029242 4.602408 29 C 7.841769 3.614969 2.350916 4.942709 5.076088 30 C 6.922310 2.342441 3.607685 4.794702 4.654089 31 C 5.599387 1.355084 4.064863 3.684078 3.643565 32 H 8.065501 6.897051 6.645057 4.770556 3.124771 33 H 6.777706 3.357063 4.880799 4.247221 2.133571 34 H 4.136061 4.782867 5.735186 0.973762 3.224320 35 H 2.848248 2.275575 6.227698 3.356883 4.116380 36 H 2.454083 7.228235 10.619526 6.053493 6.866161 37 H 4.431985 8.690064 11.356674 6.571509 7.264947 38 H 6.777480 10.761412 12.665458 7.966721 8.749090 39 H 7.116195 9.717430 9.755402 5.775458 7.412412 40 H 4.916268 7.351704 7.985169 3.616016 5.593768 41 H 6.571943 4.511523 2.587563 2.246008 3.720187 42 H 8.875652 4.501299 2.595320 5.985982 6.038392 43 H 7.361072 2.554858 4.506132 5.764120 5.387680 44 H 4.140587 2.330383 6.142741 3.360032 2.075713 45 H 3.545766 3.864653 6.739667 2.712437 2.044598 46 H 4.205276 4.654322 5.514048 2.612746 5.166318 47 H 3.461195 4.388524 6.606146 3.936934 5.954447 48 H 4.609104 3.478866 4.910458 3.345608 5.238770 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.460349 6.420551 0.000000 9 N 9.098936 11.191806 7.608321 0.000000 10 C 1.319963 1.359457 5.745401 9.880818 0.000000 11 C 2.203666 1.320927 5.642536 11.254926 2.087685 12 C 2.436565 3.601556 3.342743 9.944307 3.473451 13 C 3.301677 4.373391 2.956254 9.954106 4.272200 14 C 4.627979 5.867002 2.475079 10.021917 5.724068 15 C 5.746766 6.876049 3.185015 10.363373 6.758382 16 C 4.749398 6.432371 1.302624 8.868678 6.008221 17 C 6.076589 8.069981 2.304994 7.743492 7.394922 18 C 5.269075 7.375801 1.379644 6.845360 6.574923 19 C 8.189944 10.339044 6.482767 1.142774 9.056327 20 C 5.630242 7.858559 2.463421 5.370686 6.858147 21 C 6.528169 8.780937 3.727897 4.814323 7.718969 22 C 7.233290 9.488653 4.872343 3.492319 8.317152 23 C 7.144929 9.356980 5.080296 2.578021 8.131609 24 C 6.331320 8.493641 4.246665 3.493786 7.314143 25 C 5.521099 7.704163 2.866994 4.815973 6.635683 26 C 4.001343 4.279263 4.421991 11.297735 4.596906 27 C 4.345676 4.333548 5.189899 11.476015 4.675206 28 C 5.410346 4.868540 6.540962 12.791861 5.491250 29 C 6.103356 5.331364 7.210249 13.874142 6.170364 30 C 5.864204 5.283479 6.682559 13.736276 6.111053 31 C 4.881558 4.776699 5.351559 12.513148 5.373418 32 H 2.099047 2.151112 6.377228 9.595829 1.080750 33 H 3.231787 2.148225 6.119451 12.193503 3.147342 34 H 3.249758 4.993413 1.934840 8.117080 4.367702 35 H 5.105207 6.104433 3.316433 10.914756 6.141921 36 H 6.948902 8.969356 3.347721 7.701862 8.256642 37 H 6.903963 9.113435 4.068288 5.618479 8.121785 38 H 8.059279 10.299653 5.829890 3.476619 9.114282 39 H 6.582324 8.628373 4.886222 3.479316 7.440160 40 H 5.119404 7.186883 2.521924 5.630360 6.203777 41 H 4.136868 4.406272 4.940689 10.677303 4.478111 42 H 7.040450 6.039763 8.285014 14.877508 6.979854 43 H 6.662440 5.963438 7.440688 14.644298 6.885090 44 H 3.261078 3.971284 4.036815 10.858086 4.124767 45 H 2.517782 4.195036 2.732543 9.095718 3.752487 46 H 5.641239 6.901668 3.006053 9.642051 6.636137 47 H 6.653429 7.873788 3.488887 10.563058 7.728879 48 H 6.076465 6.861220 4.187395 11.320734 6.939751 11 12 13 14 15 11 C 0.000000 12 C 2.523306 0.000000 13 C 3.343232 1.553623 0.000000 14 C 4.760957 2.549623 1.563912 0.000000 15 C 5.837701 3.921480 2.560126 1.535523 0.000000 16 C 5.441812 2.968094 2.521702 1.506454 2.487415 17 C 7.223530 4.778471 4.812744 3.917046 4.682036 18 C 6.664095 4.355303 4.258091 3.669433 4.360581 19 C 10.315550 8.889474 8.891238 8.911053 9.281200 20 C 7.363616 5.317125 5.262868 4.932210 5.497318 21 C 8.344978 6.346447 6.499175 6.140036 6.787412 22 C 9.212222 7.416150 7.560502 7.336379 7.903652 23 C 9.201984 7.601345 7.589852 7.529729 7.946389 24 C 8.321096 6.768155 6.565899 6.588990 6.884975 25 C 7.357664 5.581660 5.317085 5.229120 5.573840 26 C 3.218502 2.512457 1.526225 2.537768 3.003740 27 C 3.602000 3.568212 2.532880 3.628140 3.680709 28 C 4.237086 4.703285 3.806370 4.777896 4.683552 29 C 4.544491 5.064547 4.350713 5.132760 5.125695 30 C 4.241065 4.383321 3.849035 4.427286 4.659962 31 C 3.582699 3.107586 2.563058 3.125145 3.626681 32 H 3.131149 4.459863 5.200403 6.632899 7.612465 33 H 1.080500 2.856299 3.534303 4.814543 5.836602 34 H 4.356129 2.649642 1.924327 2.494147 3.084112 35 H 4.877701 2.750889 2.166400 1.092260 2.154865 36 H 8.149226 5.737312 5.871990 4.953611 5.681342 37 H 8.594764 6.503306 6.792424 6.307136 7.065657 38 H 10.047666 8.273539 8.519860 8.266760 8.883217 39 H 8.563278 7.224982 6.906658 7.063458 7.224062 40 H 6.811431 5.105747 4.606631 4.605632 4.797858 41 H 3.903331 3.807731 2.724654 3.869780 3.830840 42 H 5.368658 6.109225 5.433557 6.184418 6.093488 43 H 4.898625 5.066101 4.698265 5.101983 5.373587 44 H 2.737783 1.090462 2.189994 2.810311 4.228704 45 H 3.309982 1.090363 2.180618 2.759899 4.196894 46 H 6.016566 4.219017 2.780349 2.168986 1.091976 47 H 6.795681 4.716194 3.511180 2.172073 1.092418 48 H 5.800572 4.242806 2.824668 2.173880 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431528 0.000000 18 C 2.226654 1.366007 0.000000 19 C 7.735372 6.613954 5.702590 0.000000 20 C 3.596632 2.537703 1.474762 4.227912 0.000000 21 C 4.718207 3.033532 2.503693 3.719404 1.400203 22 C 5.973918 4.410746 3.775593 2.453387 2.420937 23 C 6.317022 5.203306 4.267352 1.435247 2.792666 24 C 5.537700 4.940419 3.764886 2.454043 2.420900 25 C 4.154801 3.758084 2.486977 3.720406 1.399736 26 C 3.866692 6.244563 5.750513 10.263411 6.752172 27 C 4.882153 7.242792 6.558107 10.506347 7.368665 28 C 6.137682 8.536099 7.911943 11.843032 8.750242 29 C 6.585001 8.991401 8.552876 12.886399 9.542203 30 C 5.873548 8.213615 7.955899 12.697991 9.081283 31 C 4.527362 6.848231 6.598652 11.453947 7.748171 32 H 6.802520 8.010862 7.102527 8.865444 7.176220 33 H 5.699528 7.616316 7.192996 11.223578 8.044737 34 H 2.460714 4.204494 3.184073 7.075789 3.778981 35 H 2.120008 4.266781 4.328922 9.790688 5.698997 36 H 3.489951 1.079741 2.208654 6.611336 2.940102 37 H 4.825084 2.750719 2.729335 4.584409 2.161060 38 H 6.861257 5.075939 4.648973 2.674529 3.403892 39 H 6.178721 5.877407 4.633583 2.675704 3.403918 40 H 3.776272 4.025296 2.686509 4.593914 2.150686 41 H 4.904156 7.146117 6.287498 9.750098 6.911339 42 H 7.650158 10.059024 9.630708 13.905577 10.614224 43 H 6.516853 8.771756 8.654488 13.588323 9.854762 44 H 3.359581 5.102628 4.954027 9.787048 6.060226 45 H 2.577035 3.933228 3.507744 8.027994 4.421007 46 H 2.771936 4.805002 4.204587 8.596435 5.106688 47 H 2.697320 4.497271 4.416522 9.471324 5.612861 48 H 3.440177 5.714540 5.413462 10.254476 6.540893 21 22 23 24 25 21 C 0.000000 22 C 1.385481 0.000000 23 C 2.407695 1.399682 0.000000 24 C 2.788641 2.426195 1.399089 0.000000 25 C 2.413981 2.788888 2.407856 1.386111 0.000000 26 C 8.013525 9.050055 9.002186 7.903530 6.700011 27 C 8.688721 9.591551 9.344801 8.133412 7.056450 28 C 10.071826 10.975070 10.705888 9.474613 8.421950 29 C 10.825978 11.828745 11.686615 10.511238 9.377336 30 C 10.299575 11.402446 11.422835 10.341883 9.118780 31 C 8.942706 10.069661 10.149899 9.119433 7.864080 32 H 7.948245 8.377939 8.085669 7.320446 6.834647 33 H 9.054317 10.008913 10.057723 9.159665 8.113225 34 H 5.102897 5.987791 5.822779 4.707464 3.524743 35 H 6.795058 8.062945 8.386348 7.533449 6.160806 36 H 2.939427 4.259636 5.272725 5.283260 4.283617 37 H 1.084432 2.133207 3.385667 3.872829 3.401620 38 H 2.147062 1.083882 2.157136 3.407830 3.872743 39 H 3.872611 3.407968 2.156581 1.083979 2.147721 40 H 3.395255 3.872401 3.390960 2.142499 1.083528 41 H 8.250256 9.038367 8.659650 7.395208 6.419835 42 H 11.904049 12.895835 12.725844 11.530894 10.418847 43 H 11.025696 12.180665 12.284634 11.250409 9.994760 44 H 7.006508 8.156751 8.468991 7.708209 6.483374 45 H 5.349851 6.435459 6.722567 6.012296 4.837488 46 H 6.463180 7.451286 7.324760 6.167537 4.936092 47 H 6.813734 7.972410 8.120194 7.152030 5.836148 48 H 7.845186 8.948185 8.942455 7.830461 6.547969 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824878 2.428752 1.385025 0.000000 30 C 2.442891 2.786026 2.381061 1.390393 0.000000 31 C 1.394830 2.378989 2.720755 2.393892 1.384243 32 H 5.568494 5.506069 6.289770 7.058415 7.108297 33 H 3.043393 3.529116 3.905413 3.894104 3.448661 34 H 3.196982 3.608700 4.993193 5.876773 5.635234 35 H 2.757057 4.038067 4.996430 5.053274 4.097717 36 H 7.298258 8.318038 9.606200 10.030992 9.208691 37 H 8.315515 9.131086 10.499607 11.139332 10.488726 38 H 10.024232 10.610629 11.995062 12.818500 12.346329 39 H 8.127126 8.172433 9.460954 10.590753 10.563147 40 H 5.889204 6.130398 7.474860 8.479947 8.312899 41 H 2.145783 1.081630 2.146196 3.402920 3.867552 42 H 3.907850 3.404513 2.147308 1.083162 2.162454 43 H 3.409950 3.868941 3.377687 2.162441 1.083413 44 H 2.749508 3.989714 4.924925 4.983329 4.054669 45 H 3.461403 4.470802 5.691727 6.121768 5.429816 46 H 3.331865 3.676233 4.768897 5.475445 5.248973 47 H 4.010621 4.741361 5.665126 5.989500 5.426970 48 H 2.668904 3.203525 3.954522 4.270321 3.877233 31 32 33 34 35 31 C 0.000000 32 H 6.411434 0.000000 33 H 2.987330 4.162020 0.000000 34 H 4.435224 5.003065 4.922569 0.000000 35 H 2.822598 7.124972 4.725352 3.495771 0.000000 36 H 7.845792 8.825326 8.547427 5.244598 5.211777 37 H 9.109998 8.418734 9.237645 5.637051 6.809259 38 H 10.998907 9.133528 10.848318 7.010848 8.930824 39 H 9.416972 7.353847 9.428630 4.988978 8.070152 40 H 7.115922 6.467454 7.527738 2.740125 5.620393 41 H 3.366896 5.164198 4.107510 3.168254 4.520576 42 H 3.386789 7.819454 4.656704 6.930046 6.060619 43 H 2.135444 7.901330 3.970105 6.556864 4.570563 44 H 2.817640 5.160287 2.702743 3.630708 2.565754 45 H 4.112202 4.600983 3.799571 2.536219 3.067891 46 H 4.259801 7.382563 6.172351 2.655821 3.061291 47 H 4.434737 8.581900 6.759904 3.898131 2.513950 48 H 3.079048 7.834582 5.639323 3.749562 2.474037 36 37 38 39 40 36 H 0.000000 37 H 2.328989 0.000000 38 H 4.723452 2.457587 0.000000 39 H 6.294749 4.956759 4.302577 0.000000 40 H 4.751278 4.297726 4.956263 2.472376 0.000000 41 H 8.222012 8.804009 10.079763 7.331392 5.448265 42 H 11.094672 12.222367 13.890126 11.569770 9.501969 43 H 9.717656 11.131005 13.092645 11.524347 9.231017 44 H 5.993757 7.017600 8.958020 8.226689 6.056663 45 H 4.839770 5.463571 7.252800 6.580802 4.536595 46 H 5.815345 6.898755 8.477205 6.391198 4.052446 47 H 5.388310 7.000549 8.904093 7.566783 5.170936 48 H 6.711654 8.125469 9.938086 8.093317 5.707428 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950548 2.519193 0.000000 44 H 4.472599 5.980327 4.534358 0.000000 45 H 4.540591 7.177053 6.085440 1.772344 0.000000 46 H 3.514906 6.435267 6.084004 4.762188 4.409075 47 H 4.909446 6.908858 6.008201 4.910404 4.851164 48 H 3.560781 5.171474 4.576332 4.425279 4.754860 46 47 48 46 H 0.000000 47 H 1.776164 0.000000 48 H 1.774342 1.771378 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321800 0.0730407 0.0655387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0566989300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0142392831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000381 0.000269 -0.000406 Rot= 1.000000 -0.000002 0.000017 0.000012 Ang= 0.00 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 5.55D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1362 731. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2404 72. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390208 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005633 0.000063497 -0.000013883 2 9 -0.000000089 0.000000922 -0.000001089 3 9 0.000002618 0.000002657 -0.000000645 4 8 -0.000012928 -0.000018027 -0.000013285 5 7 0.000026579 -0.000040300 -0.000040407 6 7 -0.000004951 0.000008823 0.000008310 7 7 0.000002187 0.000003470 0.000003460 8 7 0.000000071 0.000041540 0.000010790 9 7 0.029599719 -0.017258768 0.026615367 10 6 0.000000407 0.000002100 0.000001521 11 6 -0.000008810 0.000015235 0.000017859 12 6 -0.000005939 0.000021817 0.000009604 13 6 -0.000000838 0.000032554 0.000014671 14 6 0.000009414 0.000049843 0.000011278 15 6 0.000011916 0.000008425 -0.000005079 16 6 -0.000044544 -0.000084207 -0.000040704 17 6 0.000014978 -0.000016196 -0.000005677 18 6 -0.000022919 0.000001809 0.000006567 19 6 -0.029021858 0.016917662 -0.026099333 20 6 0.000060386 -0.000035482 0.000056395 21 6 -0.000051348 0.000061297 -0.000132231 22 6 0.000371734 -0.000140208 -0.000171424 23 6 -0.000667293 0.000384358 -0.000605420 24 6 -0.000080444 0.000007673 0.000426211 25 6 -0.000132005 0.000054695 -0.000039863 26 6 -0.000009538 -0.000034419 -0.000010941 27 6 0.000001632 0.000006519 0.000000572 28 6 -0.000001306 0.000003961 0.000002172 29 6 -0.000001171 -0.000001669 -0.000001107 30 6 0.000006050 0.000013484 0.000005874 31 6 -0.000006734 -0.000009680 -0.000003231 32 1 0.000002380 -0.000002921 -0.000001496 33 1 0.000005162 -0.000008159 -0.000006974 34 1 0.000000691 0.000006302 0.000016641 35 1 -0.000012719 -0.000014301 0.000005862 36 1 0.000001326 -0.000018142 -0.000007784 37 1 -0.000018804 0.000005363 -0.000013164 38 1 0.000001179 -0.000000241 0.000012747 39 1 0.000001145 -0.000028469 -0.000006864 40 1 -0.000022082 -0.000008720 -0.000014687 41 1 0.000001511 0.000004468 0.000002143 42 1 0.000001382 0.000004730 0.000001792 43 1 -0.000002104 -0.000001697 -0.000000487 44 1 -0.000001906 -0.000000163 0.000007440 45 1 0.000004753 -0.000004169 -0.000000577 46 1 -0.000001081 0.000000812 -0.000000129 47 1 -0.000001522 0.000001916 0.000001283 48 1 0.000000080 0.000000002 -0.000002079 ------------------------------------------------------------------- Cartesian Forces: Max 0.029599719 RMS 0.005064487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043386472 RMS 0.002691462 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312173 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 -0.00002 0.00000 -0.00002 -0.00002 3.27642 R2 3.24696 0.00004 0.00000 0.00004 0.00004 3.24700 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R6 1.84014 0.00001 0.00000 0.00001 0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46160 0.00002 0.00000 0.00002 0.00002 2.46162 R14 2.60715 0.00001 0.00000 0.00001 0.00001 2.60716 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95537 -0.00001 0.00000 -0.00001 -0.00001 2.95536 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90172 0.00000 0.00000 0.00000 0.00000 2.90172 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06407 0.00000 0.00000 0.00000 0.00000 2.06407 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58138 0.00000 0.00000 0.00000 0.00000 2.58137 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78690 0.00006 0.00000 0.00007 0.00007 2.78697 R32 2.71222 0.00085 0.00000 0.00098 0.00098 2.71320 R33 2.64600 -0.00012 0.00000 -0.00013 -0.00013 2.64587 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61818 0.00015 0.00000 0.00017 0.00017 2.61835 R36 2.04928 0.00001 0.00000 0.00002 0.00002 2.04930 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04825 R39 2.64389 -0.00030 0.00000 -0.00035 -0.00035 2.64355 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04757 0.00001 0.00000 0.00001 0.00001 2.04758 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 -0.00001 0.00000 -0.00001 -0.00001 1.56306 A2 1.86173 -0.00001 0.00000 -0.00001 -0.00001 1.86173 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A5 2.25684 0.00000 0.00000 0.00000 0.00000 2.25684 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95816 0.00002 0.00000 0.00003 0.00003 1.95818 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90179 0.00000 0.00000 0.00000 0.00000 1.90179 A17 1.85923 0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92952 -0.00001 0.00000 -0.00001 -0.00001 1.92952 A23 1.86907 0.00000 0.00000 0.00000 0.00000 1.86907 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90807 -0.00001 0.00000 -0.00001 -0.00001 1.90807 A26 1.92708 0.00001 0.00000 0.00001 0.00001 1.92709 A27 1.94388 0.00000 0.00000 0.00000 0.00000 1.94388 A28 1.92714 -0.00001 0.00000 -0.00002 -0.00002 1.92712 A29 1.88456 0.00001 0.00000 0.00001 0.00001 1.88457 A30 1.91473 0.00001 0.00000 0.00001 0.00001 1.91474 A31 1.90257 0.00000 0.00000 0.00000 0.00000 1.90256 A32 1.88977 0.00000 0.00000 0.00000 0.00000 1.88977 A33 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14495 0.00001 0.00000 0.00002 0.00002 2.14496 A41 2.15353 -0.00001 0.00000 -0.00001 -0.00001 2.15352 A42 1.92612 0.00002 0.00000 0.00002 0.00002 1.92614 A43 2.10977 0.00000 0.00000 0.00000 0.00000 2.10977 A44 2.24709 -0.00001 0.00000 -0.00001 -0.00001 2.24707 A45 1.99274 -0.00003 0.00000 -0.00003 -0.00003 1.99270 A46 2.08180 0.00001 0.00000 0.00001 0.00001 2.08181 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20862 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11357 A49 2.09065 0.00004 0.00000 0.00005 0.00005 2.09070 A50 2.07902 -0.00009 0.00000 -0.00010 -0.00010 2.07891 A51 2.10660 -0.00001 0.00000 -0.00002 -0.00002 2.10658 A52 2.10018 -0.00001 0.00000 -0.00002 -0.00002 2.10017 A53 2.07626 0.00003 0.00000 0.00003 0.00003 2.07629 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09519 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09351 0.00003 0.00000 0.00003 0.00003 2.09354 A59 2.09781 -0.00007 0.00000 -0.00008 -0.00008 2.09773 A60 2.08837 0.00009 0.00000 0.00011 0.00011 2.08848 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09502 A62 2.09973 -0.00004 0.00000 -0.00005 -0.00005 2.09968 A63 2.10634 -0.00001 0.00000 -0.00001 -0.00001 2.10633 A64 2.08510 -0.00001 0.00000 -0.00001 -0.00001 2.08508 A65 2.09173 0.00002 0.00000 0.00003 0.00003 2.09176 A66 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13991 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14103 0.00002 0.00000 0.00002 0.00002 3.14105 A85 3.14237 -0.00001 0.00000 -0.00002 -0.00002 3.14235 D1 0.00048 -0.00001 0.00000 -0.00001 -0.00001 0.00047 D2 3.12580 0.00003 0.00000 0.00003 0.00003 3.12583 D3 0.00781 0.00001 0.00000 0.00001 0.00001 0.00781 D4 -3.11377 0.00001 0.00000 0.00001 0.00001 -3.11376 D5 1.25131 -0.00001 0.00000 -0.00001 -0.00001 1.25130 D6 -0.86296 0.00000 0.00000 -0.00001 -0.00001 -0.86296 D7 -2.96313 -0.00001 0.00000 -0.00001 -0.00001 -2.96315 D8 0.00559 0.00000 0.00000 0.00000 0.00000 0.00559 D9 3.08473 0.00001 0.00000 0.00001 0.00001 3.08474 D10 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D11 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D12 -3.07920 -0.00001 0.00000 -0.00001 -0.00001 -3.07922 D13 0.06950 -0.00002 0.00000 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-1.09892 0.00000 0.00000 0.00000 0.00000 -1.09892 D33 3.07072 0.00000 0.00000 0.00000 0.00000 3.07073 D34 -1.08962 0.00000 0.00000 0.00000 0.00000 -1.08962 D35 1.02627 0.00001 0.00000 0.00001 0.00001 1.02628 D36 -1.11719 0.00000 0.00000 0.00000 0.00000 -1.11719 D37 1.00565 0.00000 0.00000 0.00000 0.00000 1.00564 D38 3.12154 0.00000 0.00000 0.00000 0.00000 3.12155 D39 -1.03975 -0.00001 0.00000 -0.00001 -0.00001 -1.03976 D40 1.09210 0.00000 0.00000 -0.00001 -0.00001 1.09210 D41 -3.12808 -0.00001 0.00000 -0.00001 -0.00001 -3.12809 D42 3.12978 -0.00001 0.00000 -0.00001 -0.00001 3.12977 D43 -1.02156 0.00000 0.00000 0.00000 0.00000 -1.02156 D44 1.04145 -0.00001 0.00000 -0.00001 -0.00001 1.04144 D45 1.02537 -0.00001 0.00000 -0.00001 -0.00001 1.02536 D46 -3.12597 0.00000 0.00000 0.00000 0.00000 -3.12597 D47 -1.06297 -0.00001 0.00000 -0.00001 -0.00001 -1.06297 D48 -0.02785 -0.00002 0.00000 -0.00002 -0.00002 -0.02788 D49 -3.13812 -0.00001 0.00000 -0.00001 -0.00001 -3.13813 D50 2.04489 -0.00002 0.00000 -0.00002 -0.00002 2.04487 D51 -1.06537 -0.00001 0.00000 -0.00001 -0.00001 -1.06538 D52 -2.12958 -0.00002 0.00000 -0.00002 -0.00002 -2.12961 D53 1.04334 -0.00001 0.00000 -0.00001 -0.00001 1.04333 D54 1.00572 -0.00001 0.00000 -0.00001 -0.00001 1.00571 D55 3.10255 -0.00001 0.00000 -0.00001 -0.00001 3.10255 D56 -1.08947 0.00000 0.00000 -0.00001 -0.00001 -1.08948 D57 -1.13329 0.00001 0.00000 0.00001 0.00001 -1.13328 D58 0.96355 0.00001 0.00000 0.00001 0.00001 0.96356 D59 3.05471 0.00001 0.00000 0.00001 0.00001 3.05472 D60 3.08334 0.00000 0.00000 0.00000 0.00000 3.08334 D61 -1.10301 0.00000 0.00000 0.00000 0.00000 -1.10301 D62 0.98815 0.00000 0.00000 0.00000 0.00000 0.98815 D63 2.37577 -0.00004 0.00000 -0.00005 -0.00005 2.37573 D64 -0.78366 0.00000 0.00000 0.00000 0.00000 -0.78367 D65 -1.75851 -0.00004 0.00000 -0.00005 -0.00005 -1.75856 D66 1.36524 0.00000 0.00000 0.00000 0.00000 1.36524 D67 0.31596 -0.00004 0.00000 -0.00004 -0.00004 0.31592 D68 -2.84347 0.00000 0.00000 0.00000 0.00000 -2.84348 D69 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01441 D70 3.13800 -0.00001 0.00000 -0.00002 -0.00002 3.13799 D71 3.10517 -0.00001 0.00000 -0.00001 -0.00001 3.10516 D72 -0.02561 -0.00002 0.00000 -0.00002 -0.00002 -0.02563 D73 2.84453 -0.00006 0.00000 -0.00007 -0.00007 2.84445 D74 -0.29536 -0.00006 0.00000 -0.00007 -0.00007 -0.29543 D75 -0.30837 -0.00005 0.00000 -0.00006 -0.00006 -0.30843 D76 2.83493 -0.00005 0.00000 -0.00006 -0.00006 2.83487 D77 3.13161 0.00001 0.00000 0.00002 0.00002 3.13163 D78 -0.02864 0.00001 0.00000 0.00001 0.00001 -0.02863 D79 -0.01168 0.00001 0.00000 0.00001 0.00001 -0.01167 D80 3.11126 0.00000 0.00000 0.00000 0.00000 3.11126 D81 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13551 D82 0.00015 -0.00002 0.00000 -0.00002 -0.00002 0.00013 D83 0.00776 0.00000 0.00000 0.00000 0.00000 0.00776 D84 -3.13977 -0.00001 0.00000 -0.00001 -0.00001 -3.13979 D85 0.00749 -0.00001 0.00000 -0.00001 -0.00001 0.00747 D86 3.13936 -0.00001 0.00000 -0.00001 -0.00001 3.13935 D87 -3.11570 0.00000 0.00000 0.00000 0.00000 -3.11571 D88 0.01617 0.00000 0.00000 0.00000 0.00000 0.01617 D89 3.13843 0.00000 0.00000 0.00000 0.00000 3.13844 D90 0.00071 0.00000 0.00000 0.00000 0.00000 0.00071 D91 0.00653 0.00000 0.00000 0.00000 0.00000 0.00653 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14090 0.00001 0.00000 0.00001 0.00001 3.14091 D94 0.00180 0.00001 0.00000 0.00001 0.00001 0.00181 D95 -0.00456 0.00001 0.00000 0.00001 0.00001 -0.00455 D96 3.13952 0.00001 0.00000 0.00001 0.00001 3.13953 D97 0.00026 -0.00001 0.00000 -0.00001 -0.00001 0.00025 D98 -3.13537 0.00000 0.00000 0.00001 0.00001 -3.13536 D99 3.13936 -0.00001 0.00000 -0.00002 -0.00002 3.13935 D100 0.00374 0.00000 0.00000 0.00000 0.00000 0.00373 D101 -3.11037 0.00002 0.00000 0.00002 0.00002 -3.11035 D102 0.02559 0.00001 0.00000 0.00001 0.00001 0.02560 D103 0.00157 0.00000 0.00000 0.00000 0.00000 0.00158 D104 3.13754 -0.00001 0.00000 -0.00001 -0.00001 3.13753 D105 -0.02214 -0.00001 0.00000 -0.00001 -0.00001 -0.02215 D106 3.10918 -0.00002 0.00000 -0.00002 -0.00002 3.10916 D107 -3.13333 0.00000 0.00000 0.00000 0.00000 -3.13333 D108 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00202 D109 3.13972 -0.00001 0.00000 -0.00001 -0.00001 3.13972 D110 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D111 0.00380 0.00000 0.00000 0.00000 0.00000 0.00381 D112 -3.13603 0.00001 0.00000 0.00001 0.00001 -3.13602 D113 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D114 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D120 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D121 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00821 0.00000 0.00000 0.00000 0.00000 -0.00821 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043386 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.033015 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.093441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994859 7.921387 6.672656 2 9 0 -2.009744 10.816867 2.839483 3 9 0 2.398470 9.469130 -0.010783 4 8 0 1.072439 8.392895 4.462910 5 7 0 1.122956 11.163269 5.086973 6 7 0 2.150556 10.896842 5.924581 7 7 0 2.717625 12.531839 4.468601 8 7 0 -0.510642 7.361790 6.486475 9 7 0 3.795534 4.287444 11.990973 10 6 0 3.077855 11.742186 5.514931 11 6 0 1.481634 12.133083 4.227412 12 6 0 -0.102257 10.395443 5.143369 13 6 0 -0.064840 9.169261 4.190049 14 6 0 -1.365610 8.320026 4.370622 15 6 0 -1.375504 7.104895 3.431906 16 6 0 -1.498620 7.859702 5.798842 17 6 0 -2.211068 7.231214 8.037089 18 6 0 -0.891303 7.007894 7.764479 19 6 0 2.998091 4.752668 11.273506 20 6 0 0.109785 6.432491 8.681957 21 6 0 -0.117014 6.386107 10.062821 22 6 0 0.824177 5.832972 10.916054 23 6 0 2.018030 5.323309 10.393015 24 6 0 2.260563 5.372664 9.016180 25 6 0 1.309834 5.924183 8.171498 26 6 0 0.058486 9.654139 2.748157 27 6 0 1.181216 9.325971 1.990444 28 6 0 1.303399 9.800629 0.694659 29 6 0 0.342321 10.603233 0.102670 30 6 0 -0.783443 10.936958 0.847302 31 6 0 -0.903887 10.461341 2.141678 32 1 0 4.046341 11.795457 5.991605 33 1 0 0.819614 12.512885 3.462584 34 1 0 0.912641 7.954075 5.317385 35 1 0 -2.220248 8.958236 4.135439 36 1 0 -2.760367 7.015095 8.941191 37 1 0 -1.027440 6.799682 10.482453 38 1 0 0.642879 5.802275 11.984233 39 1 0 3.186957 4.978900 8.613972 40 1 0 1.492025 5.958710 7.103949 41 1 0 1.955139 8.705290 2.421397 42 1 0 0.472781 10.957049 -0.912730 43 1 0 -1.567198 11.561753 0.436031 44 1 0 -0.940849 11.047648 4.897398 45 1 0 -0.210798 10.059905 6.175127 46 1 0 -0.495303 6.484072 3.611454 47 1 0 -2.271331 6.502599 3.599570 48 1 0 -1.368384 7.427544 2.388393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903822 0.000000 3 F 8.726504 5.419664 0.000000 4 O 4.652764 4.243937 4.788587 0.000000 5 N 5.475454 3.871047 5.521245 2.840242 0.000000 6 N 5.990680 5.179992 6.109694 3.093310 1.352233 7 N 7.664633 5.286129 5.435708 4.453933 2.190510 8 N 2.553262 5.242653 7.424161 2.768418 4.367893 9 N 9.359458 12.652445 13.147007 8.996761 10.103705 10 C 7.267509 5.822190 6.013473 4.043042 2.083248 11 C 6.614877 3.981016 5.089158 3.769868 1.344632 12 C 4.102051 3.020595 5.803187 2.419325 1.447026 13 C 4.038012 2.884663 4.879017 1.403781 2.488252 14 C 2.848285 2.998918 5.889435 2.440882 3.845796 15 C 3.713682 3.812081 5.628907 2.952005 5.044992 16 C 1.733807 4.214721 7.178392 2.946074 4.277028 17 C 1.718238 6.317637 9.540668 4.990559 5.939693 18 C 2.539979 6.325722 8.794031 4.083487 5.337922 19 C 8.192927 11.531941 12.244988 7.958871 9.104127 20 C 3.986592 7.605896 9.488044 4.750816 6.027494 21 C 4.704497 8.682779 10.830982 6.066383 7.008414 22 C 6.078893 9.904611 11.623072 6.946792 7.904399 23 C 6.761666 10.171430 11.205872 6.744083 7.941056 24 C 6.293453 9.275044 9.913934 5.591574 7.089705 25 C 4.976518 7.961679 8.983401 4.461449 6.082536 26 C 5.265647 2.374415 3.622362 2.357798 2.980038 27 C 6.429275 3.622963 2.346723 2.644910 3.601048 28 C 7.598883 4.075527 1.344143 4.029239 4.602365 29 C 7.841798 3.614968 2.350917 4.942707 5.076052 30 C 6.922340 2.342440 3.607686 4.794703 4.654072 31 C 5.599402 1.355083 4.064865 3.684080 3.643564 32 H 8.065404 6.897076 6.644993 4.770579 3.124772 33 H 6.777656 3.357081 4.880727 4.247221 2.133569 34 H 4.135987 4.782876 5.735193 0.973769 3.224321 35 H 2.848254 2.275593 6.227738 3.356878 4.116381 36 H 2.454099 7.228260 10.619497 6.053407 6.866043 37 H 4.432100 8.690091 11.356532 6.571357 7.264730 38 H 6.777656 10.761458 12.665241 7.966564 8.748882 39 H 7.116304 9.717627 9.755525 5.775627 7.412573 40 H 4.916324 7.351853 7.985242 3.616131 5.593911 41 H 6.571924 4.511524 2.587565 2.246002 3.720146 42 H 8.875689 4.501297 2.595321 5.985981 6.038351 43 H 7.361113 2.554856 4.506133 5.764121 5.387669 44 H 4.140533 2.330410 6.142720 3.360032 2.075716 45 H 3.545673 3.864675 6.739642 2.712435 2.044600 46 H 4.205308 4.654308 5.514081 2.612737 5.166314 47 H 3.461259 4.388516 6.606208 3.936924 5.954443 48 H 4.609145 3.478841 4.910530 3.345615 5.238774 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.460302 6.420508 0.000000 9 N 9.120921 11.212404 7.635067 0.000000 10 C 1.319963 1.359456 5.745353 9.900877 0.000000 11 C 2.203664 1.320929 5.642497 11.277458 2.087685 12 C 2.436568 3.601560 3.342718 9.969458 3.473455 13 C 3.301684 4.373400 2.956225 9.979431 4.272211 14 C 4.627979 5.867007 2.475079 10.048326 5.724072 15 C 5.746772 6.876057 3.185023 10.389191 6.758392 16 C 4.749370 6.432349 1.302634 8.895593 6.008195 17 C 6.076453 8.069866 2.304974 7.770344 7.394786 18 C 5.268970 7.375712 1.379652 6.872448 6.574815 19 C 8.190249 10.339288 6.483394 1.169233 9.056540 20 C 5.630124 7.858450 2.463467 5.397736 6.858014 21 C 6.527911 8.780688 3.727888 4.840474 7.718683 22 C 7.233040 9.488393 4.872392 3.517536 8.316851 23 C 7.144840 9.356870 5.080418 2.604996 8.131477 24 C 6.331400 8.493712 4.246835 3.518982 7.314200 25 C 5.521122 7.704183 2.867081 4.842107 6.635692 26 C 4.001342 4.279264 4.421967 11.322393 4.596908 27 C 4.345652 4.333520 5.189863 11.499217 4.675183 28 C 5.410309 4.868488 6.540933 12.814548 5.491207 29 C 6.103325 5.331317 7.210233 13.897684 6.170326 30 C 5.864190 5.283458 6.682554 13.760976 6.111037 31 C 4.881562 4.776702 5.351553 12.538348 5.373422 32 H 2.099047 2.151112 6.377177 9.613822 1.080750 33 H 3.231785 2.148226 6.119418 12.216685 3.147341 34 H 3.249769 4.993427 1.934763 8.141992 4.367718 35 H 5.105208 6.104442 3.316438 10.941450 6.141927 36 H 6.948745 8.969220 3.347699 7.727941 8.256481 37 H 6.903664 9.113152 4.068279 5.643407 8.121458 38 H 8.058975 10.299336 5.829926 3.497712 9.113919 39 H 6.582475 8.628514 4.886374 3.500373 7.440296 40 H 5.119543 7.187014 2.522020 5.655288 6.203905 41 H 4.136833 4.406235 4.940640 10.699589 4.478078 42 H 7.040410 6.039703 8.285000 14.900666 6.979804 43 H 6.662431 5.963421 7.440690 14.669395 6.885077 44 H 3.261078 3.971286 4.036805 10.883587 4.124767 45 H 2.517783 4.195038 2.732521 9.121187 3.752488 46 H 5.641247 6.901673 3.006055 9.667098 6.636147 47 H 6.653430 7.873793 3.488904 10.589117 7.728885 48 H 6.076479 6.861236 4.187400 11.346181 6.939771 11 12 13 14 15 11 C 0.000000 12 C 2.523308 0.000000 13 C 3.343234 1.553622 0.000000 14 C 4.760957 2.549619 1.563908 0.000000 15 C 5.837700 3.921476 2.560123 1.535523 0.000000 16 C 5.441791 2.968073 2.521683 1.506453 2.487424 17 C 7.223435 4.778393 4.812696 3.917051 4.682076 18 C 6.664025 4.355260 4.258063 3.669457 4.360625 19 C 10.315892 8.889975 8.891750 8.911663 9.281810 20 C 7.363538 5.317100 5.262855 4.932260 5.497386 21 C 8.344783 6.346337 6.499086 6.140045 6.787450 22 C 9.212035 7.416085 7.560445 7.336435 7.903725 23 C 9.201924 7.601378 7.589894 7.529844 7.946519 24 C 8.321195 6.768300 6.566063 6.589178 6.885181 25 C 7.357702 5.581732 5.317161 5.229218 5.573944 26 C 3.218494 2.512451 1.526226 2.537775 3.003745 27 C 3.601965 3.568194 2.532879 3.628153 3.680735 28 C 4.237033 4.703264 3.806370 4.777918 4.683591 29 C 4.544444 5.064532 4.350715 5.132785 5.125730 30 C 4.241041 4.383315 3.849039 4.427307 4.659982 31 C 3.582697 3.107588 2.563063 3.125158 3.626685 32 H 3.131148 4.459866 5.200415 6.632904 7.612478 33 H 1.080500 2.856299 3.534301 4.814541 5.836595 34 H 4.356133 2.649637 1.924326 2.494134 3.084112 35 H 4.877708 2.750885 2.166402 1.092259 2.154862 36 H 8.149116 5.737225 5.871937 4.953614 5.681385 37 H 8.594543 6.503174 6.792338 6.307161 7.065729 38 H 10.047433 8.273441 8.519787 8.266811 8.883298 39 H 8.563432 7.225161 6.906838 7.063640 7.224245 40 H 6.811568 5.105900 4.606765 4.605753 4.797954 41 H 3.903289 3.807707 2.724649 3.869791 3.830871 42 H 5.368603 6.109207 5.433559 6.184446 6.093529 43 H 4.898608 5.066100 4.698271 5.102004 5.373603 44 H 2.737786 1.090462 2.189993 2.810309 4.228699 45 H 3.309983 1.090363 2.180616 2.759893 4.196890 46 H 6.016561 4.219014 2.780344 2.168985 1.091976 47 H 6.795681 4.716188 3.511176 2.172071 1.092418 48 H 5.800577 4.242806 2.824672 2.173883 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431528 0.000000 18 C 2.226688 1.366005 0.000000 19 C 7.736021 6.614600 5.703219 0.000000 20 C 3.596700 2.537750 1.474799 4.228504 0.000000 21 C 4.718244 3.033621 2.503701 3.719915 1.400133 22 C 5.974017 4.410923 3.775678 2.453717 2.420944 23 C 6.317162 5.203437 4.267464 1.435763 2.792741 24 C 5.537876 4.940477 3.764969 2.454357 2.420906 25 C 4.154894 3.758078 2.486986 3.720902 1.399666 26 C 3.866686 6.244537 5.750495 10.263882 6.752157 27 C 4.882147 7.242756 6.558071 10.506730 7.368619 28 C 6.137686 8.536079 7.911917 11.843391 8.750200 29 C 6.585014 8.991402 8.552871 12.886808 9.542187 30 C 5.873563 8.213629 7.955911 12.698472 9.081295 31 C 4.527370 6.848234 6.598662 11.454461 7.748188 32 H 6.802493 8.010711 7.102405 8.865562 7.176062 33 H 5.699511 7.616244 7.192945 11.223958 8.044681 34 H 2.460668 4.204388 3.183982 7.076263 3.778908 35 H 2.120008 4.266797 4.328955 9.791316 5.699058 36 H 3.489946 1.079739 2.208643 6.611967 2.940136 37 H 4.825129 2.750818 2.729335 4.584859 2.160994 38 H 6.861347 5.076103 4.649038 2.674665 3.403878 39 H 6.178884 5.877448 4.633645 2.675813 3.403901 40 H 3.776378 4.025285 2.686511 4.594342 2.150620 41 H 4.904142 7.146060 6.287440 9.750426 6.911263 42 H 7.650175 10.059033 9.630705 13.905966 10.614207 43 H 6.516873 8.771786 8.654514 13.588833 9.854791 44 H 3.359570 5.102576 4.954010 9.787583 6.060230 45 H 2.577008 3.933126 3.507691 8.028524 4.420984 46 H 2.771943 4.805031 4.204619 8.597012 5.106740 47 H 2.697334 4.497342 4.416590 9.471978 5.612957 48 H 3.440187 5.714581 5.413503 10.255063 6.540953 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407692 1.399503 0.000000 24 C 2.788440 2.425822 1.398905 0.000000 25 C 2.413788 2.788686 2.407847 1.386198 0.000000 26 C 8.013435 9.049981 9.002208 7.903688 6.700080 27 C 8.688582 9.591404 9.344772 8.133547 7.056496 28 C 10.071692 10.974920 10.705849 9.474742 8.421995 29 C 10.825883 11.828646 11.686608 10.511382 9.377398 30 C 10.299523 11.402408 11.422870 10.342046 9.118859 31 C 8.942662 10.069642 10.149953 9.119602 7.864165 32 H 7.947917 8.377575 8.085490 7.320473 6.834637 33 H 9.054159 10.008770 10.057687 9.159777 8.113272 34 H 5.102732 5.987655 5.822787 4.707617 3.524797 35 H 6.795093 8.063036 8.386474 7.533632 6.160903 36 H 2.939556 4.259866 5.272856 5.283270 4.283580 37 H 1.084440 2.133314 3.385641 3.872635 3.401450 38 H 2.147119 1.083890 2.156947 3.407463 3.872549 39 H 3.872418 3.407602 2.156387 1.083987 2.147774 40 H 3.395084 3.872206 3.390925 2.142598 1.083534 41 H 8.250078 9.038168 8.659587 7.395325 6.419863 42 H 11.903952 12.895727 12.725827 11.531034 10.418905 43 H 11.025671 12.180661 12.284689 11.250579 9.994847 44 H 7.006444 8.156739 8.469051 7.708361 6.483456 45 H 5.349743 6.435412 6.722618 6.012440 4.837563 46 H 6.463190 7.451318 7.324874 6.167745 4.936193 47 H 6.813829 7.972548 8.120360 7.152236 5.836252 48 H 7.845212 8.948240 8.942572 7.830667 6.548073 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405852 1.385383 0.000000 29 C 2.824880 2.428751 1.385025 0.000000 30 C 2.442892 2.786025 2.381061 1.390393 0.000000 31 C 1.394831 2.378989 2.720756 2.393893 1.384243 32 H 5.568499 5.506050 6.289730 7.058379 7.108283 33 H 3.043377 3.529074 3.905353 3.894047 3.448628 34 H 3.196987 3.608707 4.993200 5.876781 5.635240 35 H 2.757074 4.038092 4.996467 5.053316 4.097756 36 H 7.298229 8.317999 9.606179 10.030995 9.208707 37 H 8.315437 9.130965 10.499496 11.139262 10.488696 38 H 10.024144 10.610469 11.994899 12.818388 12.346279 39 H 8.127298 8.172585 9.461098 10.590908 10.563319 40 H 5.889326 6.130496 7.474953 8.480055 8.313023 41 H 2.145782 1.081630 2.146196 3.402920 3.867551 42 H 3.907852 3.404513 2.147308 1.083162 2.162455 43 H 3.409951 3.868940 3.377687 2.162441 1.083413 44 H 2.749504 3.989700 4.924908 4.983317 4.054665 45 H 3.461399 4.470786 5.691708 6.121755 5.429813 46 H 3.331860 3.676245 4.768917 5.475461 5.248977 47 H 4.010630 4.741392 5.665174 5.989548 5.427001 48 H 2.668917 3.203569 3.954579 4.270368 3.877256 31 32 33 34 35 31 C 0.000000 32 H 6.411439 0.000000 33 H 2.987320 4.162020 0.000000 34 H 4.435230 5.003085 4.922569 0.000000 35 H 2.822626 7.124977 4.725359 3.495758 0.000000 36 H 7.845795 8.825145 8.547344 5.244487 5.211792 37 H 9.109970 8.418357 9.237471 5.636885 6.809312 38 H 10.998876 9.133092 10.848135 7.010698 8.930909 39 H 9.417152 7.353965 9.428788 4.989155 8.070331 40 H 7.116053 6.467569 7.527874 2.740252 5.620514 41 H 3.366896 5.164169 4.107465 3.168260 4.520595 42 H 3.386790 7.819405 4.656639 6.930054 6.060665 43 H 2.135444 7.901318 3.970081 6.556871 4.570602 44 H 2.817644 5.160287 2.702747 3.630703 2.565752 45 H 4.112206 4.600983 3.799572 2.536209 3.067880 46 H 4.259795 7.382578 6.172338 2.655827 3.061288 47 H 4.434748 8.581908 6.759899 3.898121 2.513945 48 H 3.079050 7.834606 5.639319 3.749574 2.474038 36 37 38 39 40 36 H 0.000000 37 H 2.329147 0.000000 38 H 4.723676 2.457667 0.000000 39 H 6.294746 4.956573 4.302202 0.000000 40 H 4.751236 4.297584 4.956076 2.472447 0.000000 41 H 8.221950 8.803849 10.079551 7.331531 5.448346 42 H 11.094683 12.222297 13.890006 11.569920 9.502073 43 H 9.717690 11.131005 13.092632 11.524525 9.231147 44 H 5.993696 7.017518 8.957977 8.226871 6.056817 45 H 4.839657 5.463426 7.252716 6.580981 4.536752 46 H 5.815376 6.898798 8.477248 6.391382 4.052530 47 H 5.388388 7.000686 8.904248 7.566954 5.171009 48 H 6.711698 8.125532 9.938150 8.093505 5.707529 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950547 2.519193 0.000000 44 H 4.472580 5.980313 4.534360 0.000000 45 H 4.540568 7.177037 6.085441 1.772343 0.000000 46 H 3.514926 6.435289 6.084005 4.762184 4.409075 47 H 4.909479 6.908916 6.008230 4.910399 4.851156 48 H 3.560833 5.171528 4.576345 4.425274 4.754859 46 47 48 46 H 0.000000 47 H 1.776164 0.000000 48 H 1.774342 1.771379 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320333 0.0729892 0.0654877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.1798208686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1373712361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000641 -0.000231 0.000347 Rot= 1.000000 0.000000 -0.000014 -0.000018 Ang= 0.00 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 6.44D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3647 3644. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3017 2990. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438172 A.U. after 11 cycles NFock= 11 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 0.000014513 0.000038110 0.000031574 2 9 -0.000000599 -0.000000505 0.000001130 3 9 -0.000000508 0.000003223 0.000001631 4 8 -0.000017127 -0.000024491 -0.000002914 5 7 0.000024019 -0.000041953 -0.000039393 6 7 -0.000003942 0.000007219 0.000009908 7 7 -0.000001238 0.000001773 0.000003248 8 7 0.000012796 0.000025185 0.000012327 9 7 -0.015238299 0.008881959 -0.013705926 10 6 0.000000262 0.000001166 0.000002405 11 6 -0.000007448 0.000018141 0.000015386 12 6 -0.000002977 0.000024370 0.000009138 13 6 0.000003809 0.000038398 0.000012654 14 6 0.000008457 0.000053635 0.000007473 15 6 0.000010638 0.000002600 -0.000002049 16 6 -0.000007324 -0.000096132 -0.000027545 17 6 -0.000013662 -0.000005056 -0.000000923 18 6 0.000014686 0.000003066 -0.000006490 19 6 0.014941370 -0.008713047 0.013435476 20 6 -0.000036358 0.000011585 -0.000025326 21 6 0.000037193 -0.000008597 0.000071230 22 6 -0.000178376 0.000092753 0.000089993 23 6 0.000339745 -0.000205104 0.000309330 24 6 0.000054091 0.000021135 -0.000217704 25 6 0.000063729 -0.000040342 0.000017263 26 6 -0.000012057 -0.000035101 -0.000013228 27 6 0.000002543 0.000005794 0.000001858 28 6 0.000002072 0.000003090 0.000000669 29 6 -0.000002289 -0.000001304 -0.000000450 30 6 0.000006851 0.000012910 0.000005561 31 6 -0.000006366 -0.000009379 -0.000003699 32 1 0.000002161 -0.000002967 -0.000001448 33 1 0.000005306 -0.000007824 -0.000006863 34 1 0.000010254 0.000014098 0.000002626 35 1 -0.000013004 -0.000013958 0.000006898 36 1 -0.000004506 -0.000016514 -0.000003979 37 1 0.000006575 -0.000009282 0.000004881 38 1 0.000002040 0.000001936 -0.000007063 39 1 -0.000017289 -0.000020920 -0.000002526 40 1 -0.000001591 -0.000019079 0.000003108 41 1 0.000001996 0.000004411 0.000001279 42 1 0.000001295 0.000004631 0.000001970 43 1 -0.000002031 -0.000001701 -0.000000326 44 1 -0.000001977 -0.000000359 0.000007269 45 1 0.000005580 -0.000001733 0.000000625 46 1 -0.000001289 0.000001074 -0.000000540 47 1 -0.000001362 0.000001238 0.000000002 48 1 -0.000000363 0.000001849 0.000001483 ------------------------------------------------------------------- Cartesian Forces: Max 0.015238299 RMS 0.002607439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022337080 RMS 0.001385693 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312356 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27642 0.00001 0.00000 0.00002 0.00002 3.27644 R2 3.24700 -0.00002 0.00000 -0.00004 -0.00004 3.24696 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R6 1.84016 -0.00001 0.00000 -0.00001 -0.00001 1.84014 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46162 -0.00001 0.00000 -0.00002 -0.00002 2.46160 R14 2.60716 -0.00001 0.00000 -0.00002 -0.00002 2.60715 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95536 0.00000 0.00000 0.00001 0.00001 2.95537 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90172 0.00000 0.00000 0.00000 0.00000 2.90172 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06407 0.00000 0.00000 0.00000 0.00000 2.06407 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 0.00000 0.00000 0.00000 0.00000 2.58138 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78697 -0.00003 0.00000 -0.00007 -0.00007 2.78690 R32 2.71320 -0.00044 0.00000 -0.00098 -0.00098 2.71222 R33 2.64587 0.00006 0.00000 0.00013 0.00013 2.64600 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61835 -0.00008 0.00000 -0.00017 -0.00017 2.61818 R36 2.04930 -0.00001 0.00000 -0.00001 -0.00001 2.04928 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64355 0.00016 0.00000 0.00035 0.00035 2.64390 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04758 0.00000 0.00000 -0.00001 -0.00001 2.04757 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56306 0.00000 0.00000 0.00001 0.00001 1.56307 A2 1.86173 0.00001 0.00000 0.00001 0.00001 1.86174 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A5 2.25684 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95818 -0.00001 0.00000 -0.00003 -0.00003 1.95816 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90179 0.00000 0.00000 0.00000 0.00000 1.90179 A17 1.85923 0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91424 A22 1.92952 0.00000 0.00000 0.00000 0.00000 1.92952 A23 1.86907 0.00000 0.00000 0.00000 0.00000 1.86907 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90807 0.00000 0.00000 0.00000 0.00000 1.90806 A26 1.92709 0.00000 0.00000 0.00000 0.00000 1.92710 A27 1.94388 0.00000 0.00000 0.00000 0.00000 1.94388 A28 1.92712 0.00000 0.00000 0.00001 0.00001 1.92713 A29 1.88457 0.00000 0.00000 0.00000 0.00000 1.88456 A30 1.91474 0.00000 0.00000 0.00000 0.00000 1.91474 A31 1.90256 0.00000 0.00000 0.00001 0.00001 1.90257 A32 1.88977 0.00000 0.00000 -0.00001 -0.00001 1.88976 A33 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14496 -0.00001 0.00000 -0.00001 -0.00001 2.14495 A41 2.15352 0.00001 0.00000 0.00001 0.00001 2.15353 A42 1.92614 -0.00001 0.00000 -0.00002 -0.00002 1.92612 A43 2.10977 0.00001 0.00000 0.00001 0.00001 2.10978 A44 2.24707 0.00000 0.00000 0.00001 0.00001 2.24708 A45 1.99270 0.00002 0.00000 0.00004 0.00004 1.99274 A46 2.08181 -0.00001 0.00000 -0.00001 -0.00001 2.08180 A47 2.20862 -0.00001 0.00000 -0.00002 -0.00002 2.20860 A48 2.11357 -0.00002 0.00000 -0.00005 -0.00005 2.11352 A49 2.09070 -0.00002 0.00000 -0.00006 -0.00006 2.09065 A50 2.07891 0.00005 0.00000 0.00011 0.00011 2.07902 A51 2.10658 0.00001 0.00000 0.00001 0.00001 2.10659 A52 2.10017 0.00001 0.00000 0.00001 0.00001 2.10018 A53 2.07629 -0.00001 0.00000 -0.00003 -0.00003 2.07626 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09519 0.00002 0.00000 0.00006 0.00006 2.09525 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09354 -0.00002 0.00000 -0.00003 -0.00003 2.09350 A59 2.09773 0.00004 0.00000 0.00009 0.00009 2.09781 A60 2.08848 -0.00005 0.00000 -0.00011 -0.00011 2.08837 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10633 0.00001 0.00000 0.00001 0.00001 2.10634 A64 2.08508 0.00001 0.00000 0.00001 0.00001 2.08509 A65 2.09176 -0.00001 0.00000 -0.00002 -0.00002 2.09174 A66 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A67 2.13991 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14105 -0.00001 0.00000 -0.00002 -0.00002 3.14103 A85 3.14235 0.00001 0.00000 0.00002 0.00002 3.14237 D1 0.00047 0.00000 0.00000 -0.00001 -0.00001 0.00047 D2 3.12583 0.00003 0.00000 0.00006 0.00006 3.12590 D3 0.00781 0.00000 0.00000 0.00000 0.00000 0.00782 D4 -3.11376 0.00001 0.00000 0.00002 0.00002 -3.11375 D5 1.25130 -0.00001 0.00000 -0.00002 -0.00002 1.25128 D6 -0.86296 -0.00001 0.00000 -0.00002 -0.00002 -0.86298 D7 -2.96315 -0.00001 0.00000 -0.00003 -0.00003 -2.96317 D8 0.00559 0.00000 0.00000 0.00000 0.00000 0.00559 D9 3.08474 0.00001 0.00000 0.00002 0.00002 3.08476 D10 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00682 D11 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D12 -3.07922 -0.00001 0.00000 -0.00003 -0.00003 -3.07924 D13 0.06948 -0.00001 0.00000 -0.00003 -0.00003 0.06945 D14 -1.58780 -0.00001 0.00000 -0.00002 -0.00002 -1.58783 D15 2.55370 -0.00001 0.00000 -0.00003 -0.00003 2.55368 D16 0.50947 -0.00001 0.00000 -0.00002 -0.00002 0.50945 D17 1.47774 0.00000 0.00000 0.00001 0.00001 1.47775 D18 -0.66394 0.00000 0.00000 0.00001 0.00001 -0.66393 D19 -2.70817 0.00000 0.00000 0.00001 0.00001 -2.70816 D20 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00276 D21 3.13187 0.00000 0.00000 0.00000 0.00000 3.13188 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13564 D24 0.00471 0.00000 0.00000 0.00000 0.00000 0.00471 D25 3.13887 0.00000 0.00000 0.00001 0.00001 3.13888 D26 -0.00864 0.00000 0.00000 0.00001 0.00001 -0.00863 D27 -3.13391 -0.00003 0.00000 -0.00006 -0.00006 -3.13397 D28 0.01506 0.00000 0.00000 0.00000 0.00000 0.01506 D29 -3.13648 0.00000 0.00000 0.00001 0.00001 -3.13647 D30 0.94553 0.00000 0.00000 0.00000 0.00000 0.94552 D31 3.06836 0.00000 0.00000 0.00000 0.00000 3.06837 D32 -1.09892 0.00000 0.00000 0.00000 0.00000 -1.09892 D33 3.07073 0.00000 0.00000 0.00000 0.00000 3.07073 D34 -1.08962 0.00000 0.00000 0.00001 0.00001 -1.08962 D35 1.02628 0.00000 0.00000 0.00001 0.00001 1.02629 D36 -1.11719 0.00000 0.00000 0.00000 0.00000 -1.11719 D37 1.00564 0.00000 0.00000 0.00001 0.00001 1.00565 D38 3.12155 0.00000 0.00000 0.00001 0.00001 3.12155 D39 -1.03976 0.00000 0.00000 -0.00001 -0.00001 -1.03977 D40 1.09210 0.00000 0.00000 -0.00001 -0.00001 1.09209 D41 -3.12809 -0.00001 0.00000 -0.00001 -0.00001 -3.12810 D42 3.12977 -0.00001 0.00000 -0.00001 -0.00001 3.12976 D43 -1.02156 -0.00001 0.00000 -0.00001 -0.00001 -1.02157 D44 1.04144 -0.00001 0.00000 -0.00002 -0.00002 1.04142 D45 1.02536 0.00000 0.00000 -0.00001 -0.00001 1.02535 D46 -3.12597 0.00000 0.00000 -0.00001 -0.00001 -3.12598 D47 -1.06297 -0.00001 0.00000 -0.00001 -0.00001 -1.06299 D48 -0.02788 -0.00002 0.00000 -0.00004 -0.00004 -0.02792 D49 -3.13813 -0.00001 0.00000 -0.00002 -0.00002 -3.13814 D50 2.04487 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-0.00001 3.13934 D87 -3.11571 -0.00001 0.00000 -0.00001 -0.00001 -3.11572 D88 0.01617 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13844 0.00001 0.00000 0.00002 0.00002 3.13846 D90 0.00071 0.00001 0.00000 0.00001 0.00001 0.00072 D91 0.00653 0.00000 0.00000 0.00001 0.00001 0.00654 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13120 D93 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D94 0.00181 0.00001 0.00000 0.00002 0.00002 0.00183 D95 -0.00455 0.00000 0.00000 0.00001 0.00001 -0.00454 D96 3.13953 0.00001 0.00000 0.00003 0.00003 3.13956 D97 0.00025 -0.00001 0.00000 -0.00002 -0.00002 0.00023 D98 -3.13536 0.00001 0.00000 0.00001 0.00001 -3.13535 D99 3.13935 -0.00002 0.00000 -0.00004 -0.00004 3.13931 D100 0.00373 0.00000 0.00000 -0.00001 -0.00001 0.00373 D101 -3.11035 0.00002 0.00000 0.00004 0.00004 -3.11032 D102 0.02560 0.00001 0.00000 0.00001 0.00001 0.02561 D103 0.00158 0.00000 0.00000 0.00001 0.00001 0.00159 D104 3.13753 -0.00001 0.00000 -0.00001 -0.00001 3.13752 D105 -0.02215 -0.00001 0.00000 -0.00003 -0.00003 -0.02218 D106 3.10916 -0.00002 0.00000 -0.00003 -0.00003 3.10912 D107 -3.13333 0.00000 0.00000 0.00000 0.00000 -3.13333 D108 -0.00202 0.00000 0.00000 -0.00001 -0.00001 -0.00202 D109 3.13972 -0.00001 0.00000 -0.00001 -0.00001 3.13970 D110 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00012 D111 0.00381 0.00000 0.00000 0.00001 0.00001 0.00381 D112 -3.13602 0.00001 0.00000 0.00002 0.00002 -3.13601 D113 -3.14084 0.00000 0.00000 0.00001 0.00001 -3.14083 D114 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13997 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D119 -3.14037 0.00000 0.00000 0.00001 0.00001 -3.14036 D120 0.00024 0.00000 0.00000 0.00001 0.00001 0.00025 D121 3.13242 0.00000 0.00000 -0.00001 -0.00001 3.13241 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00821 0.00000 0.00000 -0.00001 -0.00001 -0.00822 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022337 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032887 0.000006 NO RMS Displacement 0.003124 0.000004 NO Predicted change in Energy=-6.463403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994269 7.920962 6.673294 2 9 0 -2.009726 10.816380 2.840039 3 9 0 2.398462 9.469235 -0.010543 4 8 0 1.072820 8.392703 4.463192 5 7 0 1.123166 11.163075 5.087272 6 7 0 2.150846 10.896739 5.924812 7 7 0 2.717664 12.531796 4.468803 8 7 0 -0.510054 7.361408 6.486879 9 7 0 3.778131 4.298130 11.974516 10 6 0 3.078038 11.742171 5.515103 11 6 0 1.481694 12.132930 4.227694 12 6 0 -0.101980 10.395153 5.143768 13 6 0 -0.064546 9.168980 4.190436 14 6 0 -1.365239 8.319639 4.371111 15 6 0 -1.375119 7.104527 3.432370 16 6 0 -1.498102 7.859275 5.799333 17 6 0 -2.210359 7.230848 8.037660 18 6 0 -0.890616 7.007552 7.764914 19 6 0 2.998690 4.752796 11.273314 20 6 0 0.110537 6.432219 8.682305 21 6 0 -0.116161 6.386029 10.063262 22 6 0 0.825011 5.833017 10.916452 23 6 0 2.018903 5.323182 10.393193 24 6 0 2.261339 5.372336 9.016146 25 6 0 1.310534 5.923791 8.171651 26 6 0 0.058622 9.653883 2.748541 27 6 0 1.181340 9.325860 1.990747 28 6 0 1.303393 9.800579 0.694973 29 6 0 0.342191 10.603099 0.103071 30 6 0 -0.783565 10.936673 0.847782 31 6 0 -0.903877 10.460997 2.142148 32 1 0 4.046552 11.795527 5.991711 33 1 0 0.819590 12.512671 3.462909 34 1 0 0.913151 7.953876 5.317679 35 1 0 -2.219945 8.957792 4.136019 36 1 0 -2.759569 7.014728 8.941818 37 1 0 -1.026522 6.799697 10.482925 38 1 0 0.643841 5.802464 11.984648 39 1 0 3.187636 4.978457 8.613848 40 1 0 1.492535 5.958186 7.104071 41 1 0 1.955364 8.705259 2.421635 42 1 0 0.472552 10.956970 -0.912322 43 1 0 -1.567415 11.561395 0.436581 44 1 0 -0.940647 11.047291 4.897874 45 1 0 -0.210404 10.059602 6.175534 46 1 0 -0.494855 6.483769 3.611831 47 1 0 -2.270885 6.502158 3.600095 48 1 0 -1.368111 7.427201 2.388866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903734 0.000000 3 F 8.726532 5.419662 0.000000 4 O 4.652773 4.243928 4.788585 0.000000 5 N 5.475402 3.871081 5.521159 2.840241 0.000000 6 N 5.990633 5.180024 6.109625 3.093327 1.352233 7 N 7.664577 5.286184 5.435597 4.453946 2.190508 8 N 2.553267 5.242641 7.424210 2.768460 4.367949 9 N 9.332377 12.626382 13.125755 8.972415 10.080200 10 C 7.267459 5.822234 6.013387 4.043063 2.083247 11 C 6.614822 3.981068 5.089045 3.769872 1.344632 12 C 4.102000 3.020611 5.803142 2.419328 1.447024 13 C 4.037995 2.884653 4.879015 1.403781 2.488251 14 C 2.848285 2.998876 5.889474 2.440890 3.845799 15 C 3.713731 3.812012 5.628979 2.952015 5.044991 16 C 1.733819 4.214694 7.178428 2.946091 4.277051 17 C 1.718216 6.317559 9.540711 4.990590 5.939662 18 C 2.539943 6.325660 8.794069 4.083515 5.337926 19 C 8.192254 11.531323 12.244611 7.958371 9.103647 20 C 3.986515 7.605817 9.488080 4.750832 6.027493 21 C 4.704403 8.682658 10.831022 6.066399 7.008321 22 C 6.078717 9.904447 11.623125 6.946795 7.904286 23 C 6.761509 10.171294 11.205871 6.744031 7.941001 24 C 6.293319 9.274908 9.913854 5.591475 7.089721 25 C 4.976454 7.961636 8.983432 4.461469 6.082647 26 C 5.265629 2.374413 3.622359 2.357795 2.980030 27 C 6.429284 3.622962 2.346722 2.644908 3.601002 28 C 7.598893 4.075527 1.344142 4.029237 4.602301 29 C 7.841789 3.614969 2.350916 4.942704 5.075999 30 C 6.922305 2.342441 3.607685 4.794699 4.654048 31 C 5.599356 1.355083 4.064863 3.684075 3.643566 32 H 8.065356 6.897120 6.644914 4.770605 3.124771 33 H 6.777601 3.357142 4.880595 4.247214 2.133571 34 H 4.136025 4.782870 5.735191 0.973762 3.224307 35 H 2.848220 2.275545 6.227779 3.356883 4.116375 36 H 2.454088 7.228176 10.619541 6.053438 6.865999 37 H 4.431992 8.689887 11.356487 6.571308 7.264522 38 H 6.777490 10.761257 12.665248 7.966534 8.748697 39 H 7.116181 9.717550 9.755511 5.775592 7.412710 40 H 4.916245 7.351860 7.985355 3.616252 5.594173 41 H 6.571955 4.511523 2.587563 2.246003 3.720085 42 H 8.875684 4.501298 2.595320 5.985978 6.038287 43 H 7.361063 2.554858 4.506132 5.764117 5.387654 44 H 4.140460 2.330437 6.142675 3.360035 2.075717 45 H 3.545624 3.864686 6.739604 2.712440 2.044596 46 H 4.205372 4.654247 5.514153 2.612748 5.166317 47 H 3.461335 4.388440 6.606289 3.936935 5.954446 48 H 4.609177 3.478758 4.910614 3.345619 5.238760 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.460367 6.420569 0.000000 9 N 9.098825 11.191675 7.608309 0.000000 10 C 1.319963 1.359457 5.745419 9.880683 0.000000 11 C 2.203666 1.320927 5.642552 11.254819 2.087685 12 C 2.436564 3.601557 3.342765 9.944248 3.473452 13 C 3.301693 4.373410 2.956254 9.954056 4.272223 14 C 4.627989 5.867018 2.475080 10.021904 5.724085 15 C 5.746787 6.876068 3.185019 10.363402 6.758412 16 C 4.749395 6.432375 1.302624 8.868668 6.008222 17 C 6.076429 8.069833 2.304996 7.743493 7.394760 18 C 5.268989 7.375725 1.379643 6.845357 6.574837 19 C 8.189832 10.338917 6.482754 1.142774 9.056194 20 C 5.630148 7.858470 2.463417 5.370683 6.858048 21 C 6.527832 8.780603 3.727872 4.814325 7.718608 22 C 7.232951 9.488306 4.872319 3.492320 8.316778 23 C 7.144815 9.356858 5.080284 2.578021 8.131479 24 C 6.331475 8.493788 4.246672 3.493784 7.314308 25 C 5.521288 7.704338 2.867009 4.815972 6.635877 26 C 4.001349 4.279274 4.421991 11.297674 4.596922 27 C 4.345627 4.333484 5.189902 11.475932 4.675159 28 C 5.410265 4.868419 6.540973 12.791770 5.491157 29 C 6.103289 5.331263 7.210263 13.874060 6.170287 30 C 5.864179 5.283447 6.682570 13.736212 6.111031 31 C 4.881573 4.776724 5.351563 12.513096 5.373443 32 H 2.099047 2.151112 6.377246 9.595675 1.080750 33 H 3.231787 2.148225 6.119465 12.193404 3.147342 34 H 3.249760 4.993417 1.934828 8.117023 4.367710 35 H 5.105204 6.104443 3.316430 10.914733 6.141927 36 H 6.948706 8.969169 3.347720 7.701862 8.256437 37 H 6.903463 9.112933 4.068248 5.618484 8.121251 38 H 8.058803 10.299155 5.829858 3.476621 9.113750 39 H 6.582697 8.628743 4.886242 3.479313 7.440568 40 H 5.119895 7.187345 2.521967 5.630362 6.204282 41 H 4.136792 4.406176 4.940691 10.677209 4.478032 42 H 7.040362 6.039628 8.285032 14.877419 6.979748 43 H 6.662426 5.963421 7.440700 14.644242 6.885078 44 H 3.261073 3.971283 4.036840 10.858034 4.124762 45 H 2.517769 4.195027 2.732577 9.095667 3.752474 46 H 5.641270 6.901690 3.006058 9.642091 6.636174 47 H 6.653447 7.873806 3.488891 10.563108 7.728905 48 H 6.076485 6.861238 4.187398 11.320759 6.939782 11 12 13 14 15 11 C 0.000000 12 C 2.523308 0.000000 13 C 3.343239 1.553623 0.000000 14 C 4.760964 2.549623 1.563913 0.000000 15 C 5.837701 3.921477 2.560123 1.535522 0.000000 16 C 5.441816 2.968097 2.521697 1.506454 2.487424 17 C 7.223399 4.778357 4.812691 3.917050 4.682123 18 C 6.664029 4.355249 4.258057 3.669433 4.360629 19 C 10.315446 8.889414 8.891190 8.911041 9.281231 20 C 7.363541 5.317072 5.262832 4.932207 5.497362 21 C 8.344691 6.346235 6.499043 6.140002 6.787484 22 C 9.211928 7.415947 7.560373 7.336346 7.903720 23 C 9.201883 7.601283 7.589803 7.529718 7.946423 24 C 8.321223 6.768256 6.565951 6.589007 6.884974 25 C 7.357819 5.581788 5.317158 5.229145 5.573836 26 C 3.218493 2.512447 1.526226 2.537779 3.003740 27 C 3.601914 3.568171 2.532879 3.628178 3.680772 28 C 4.236953 4.703230 3.806369 4.777946 4.683638 29 C 4.544377 5.064500 4.350712 5.132804 5.125758 30 C 4.241018 4.383298 3.849035 4.427308 4.659976 31 C 3.582710 3.107587 2.563058 3.125146 3.626655 32 H 3.131149 4.459863 5.200430 6.632920 7.612504 33 H 1.080500 2.856302 3.534298 4.814543 5.836583 34 H 4.356122 2.649637 1.924330 2.494160 3.084147 35 H 4.877707 2.750879 2.166404 1.092259 2.154865 36 H 8.149066 5.737180 5.871931 4.953616 5.681442 37 H 8.594325 6.502974 6.792224 6.307077 7.065745 38 H 10.047245 8.273251 8.519682 8.266712 8.883300 39 H 8.563589 7.225207 6.906789 7.063497 7.224030 40 H 6.811836 5.106069 4.606838 4.605692 4.797804 41 H 3.903221 3.807679 2.724653 3.869828 3.830933 42 H 5.368520 6.109169 5.433556 6.184469 6.093567 43 H 4.898597 5.066086 4.698265 5.101998 5.373584 44 H 2.737789 1.090463 2.189994 2.810310 4.228694 45 H 3.309979 1.090363 2.180618 2.759902 4.196901 46 H 6.016565 4.219018 2.780343 2.168985 1.091976 47 H 6.795684 4.716194 3.511178 2.172073 1.092418 48 H 5.800565 4.242795 2.824665 2.173879 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431530 0.000000 18 C 2.226653 1.366006 0.000000 19 C 7.735362 6.613954 5.702587 0.000000 20 C 3.596629 2.537702 1.474761 4.227909 0.000000 21 C 4.718189 3.033554 2.503692 3.719405 1.400203 22 C 5.973900 4.410764 3.775592 2.453388 2.420935 23 C 6.317013 5.203305 4.267348 1.435247 2.792663 24 C 5.537703 4.940404 3.764882 2.454042 2.420899 25 C 4.154808 3.758064 2.486973 3.720405 1.399736 26 C 3.866696 6.244530 5.750489 10.263353 6.752138 27 C 4.882172 7.242779 6.558091 10.506271 7.368631 28 C 6.137713 8.536101 7.911937 11.842950 8.750213 29 C 6.585032 8.991401 8.552872 12.886325 9.542178 30 C 5.873568 8.213600 7.955889 12.697933 9.081260 31 C 4.527367 6.848197 6.598633 11.453898 7.748144 32 H 6.802520 8.010689 7.102435 8.865293 7.176113 33 H 5.699532 7.616205 7.192940 11.223483 8.044672 34 H 2.460707 4.204447 3.184033 7.075731 3.778933 35 H 2.120002 4.266759 4.328907 9.790665 5.698981 36 H 3.489953 1.079741 2.208651 6.611336 2.940098 37 H 4.825052 2.750760 2.729332 4.584414 2.161058 38 H 6.861233 5.075968 4.648973 2.674530 3.403891 39 H 6.178733 5.877381 4.633579 2.675703 3.403917 40 H 3.776293 4.025255 2.686501 4.593916 2.150686 41 H 4.904178 7.146109 6.287483 9.750011 6.911301 42 H 7.650196 10.059034 9.630709 13.905498 10.614203 43 H 6.516871 8.771740 8.654480 13.588272 9.854742 44 H 3.359588 5.102515 4.953980 9.786996 6.060181 45 H 2.577040 3.933088 3.507682 8.027941 4.420952 46 H 2.771946 4.805106 4.204649 8.596479 5.106747 47 H 2.697333 4.497403 4.416592 9.471377 5.612924 48 H 3.440184 5.714614 5.413502 10.254502 6.540930 21 22 23 24 25 21 C 0.000000 22 C 1.385482 0.000000 23 C 2.407696 1.399682 0.000000 24 C 2.788644 2.426196 1.399089 0.000000 25 C 2.413983 2.788889 2.407856 1.386111 0.000000 26 C 8.013399 9.049924 9.002132 7.903574 6.700074 27 C 8.688591 9.591409 9.344733 8.133448 7.056510 28 C 10.071699 10.974927 10.705817 9.474646 8.422010 29 C 10.825857 11.828610 11.686553 10.511276 9.377399 30 C 10.299459 11.402321 11.422784 10.341927 9.118843 31 C 8.942589 10.069540 10.149854 9.119479 7.864144 32 H 7.947854 8.377525 8.085522 7.320627 6.834853 33 H 9.054061 10.008651 10.057631 9.159774 8.113360 34 H 5.102762 5.987659 5.822721 4.707506 3.524814 35 H 6.795004 8.062893 8.386325 7.533461 6.160825 36 H 2.939474 4.259675 5.272724 5.283228 4.283578 37 H 1.084433 2.133210 3.385670 3.872832 3.401621 38 H 2.147062 1.083882 2.157136 3.407831 3.872744 39 H 3.872614 3.407970 2.156581 1.083979 2.147721 40 H 3.395256 3.872403 3.390962 2.142501 1.083529 41 H 8.250121 9.038218 8.659574 7.395240 6.419895 42 H 11.903929 12.895697 12.725779 11.530931 10.418909 43 H 11.025586 12.180546 12.284588 11.250455 9.994823 44 H 7.006309 8.156560 8.468937 7.708307 6.483493 45 H 5.349621 6.435247 6.722510 6.012408 4.837631 46 H 6.463275 7.451376 7.324808 6.167537 4.936088 47 H 6.813872 7.972540 8.120250 7.152004 5.836112 48 H 7.845239 8.948236 8.942484 7.830468 6.547976 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824878 2.428752 1.385025 0.000000 30 C 2.442891 2.786026 2.381061 1.390393 0.000000 31 C 1.394830 2.378990 2.720755 2.393892 1.384243 32 H 5.568516 5.506034 6.289688 7.058347 7.108281 33 H 3.043364 3.529007 3.905250 3.893956 3.448589 34 H 3.196986 3.608704 4.993197 5.876778 5.635238 35 H 2.757083 4.038119 4.996499 5.053340 4.097763 36 H 7.298221 8.318022 9.606200 10.030991 9.208674 37 H 8.315324 9.130894 10.499419 11.139148 10.488545 38 H 10.024050 10.610433 11.994862 12.818306 12.346148 39 H 8.127248 8.172551 9.461068 10.590868 10.563264 40 H 5.889390 6.130591 7.475045 8.480124 8.313069 41 H 2.145783 1.081630 2.146196 3.402921 3.867552 42 H 3.907850 3.404513 2.147308 1.083162 2.162454 43 H 3.409950 3.868941 3.377688 2.162441 1.083413 44 H 2.749502 3.989680 4.924874 4.983284 4.054646 45 H 3.461397 4.470769 5.691681 6.121729 5.429798 46 H 3.331851 3.676279 4.768961 5.475484 5.248969 47 H 4.010626 4.741430 5.665226 5.989580 5.426995 48 H 2.668903 3.203608 3.954634 4.270400 3.877245 31 32 33 34 35 31 C 0.000000 32 H 6.411463 0.000000 33 H 2.987326 4.162021 0.000000 34 H 4.435228 5.003080 4.922554 0.000000 35 H 2.822619 7.124978 4.725358 3.495777 0.000000 36 H 7.845755 8.825104 8.547292 5.244545 5.211756 37 H 9.109814 8.418159 9.237251 5.636862 6.809173 38 H 10.998734 9.132938 10.847940 7.010676 8.930753 39 H 9.417091 7.354303 9.428901 4.989100 8.070191 40 H 7.116092 6.467990 7.528093 2.740375 5.620451 41 H 3.366896 5.164132 4.107386 3.168258 4.520630 42 H 3.386789 7.819355 4.656531 6.930052 6.060693 43 H 2.135444 7.901323 3.970060 6.556869 4.570600 44 H 2.817644 5.160280 2.702757 3.630706 2.565742 45 H 4.112204 4.600967 3.799575 2.536213 3.067876 46 H 4.259766 7.382614 6.172326 2.655864 3.061291 47 H 4.434718 8.581935 6.759891 3.898162 2.513951 48 H 3.079009 7.834624 5.639291 3.749599 2.474040 36 37 38 39 40 36 H 0.000000 37 H 2.329099 0.000000 38 H 4.723516 2.457592 0.000000 39 H 6.294697 4.956762 4.302578 0.000000 40 H 4.751209 4.297725 4.956265 2.472380 0.000000 41 H 8.222000 8.803817 10.079560 7.331510 5.448470 42 H 11.094682 12.222184 13.889928 11.569883 9.502145 43 H 9.717637 11.130829 13.092471 11.524464 9.231179 44 H 5.993624 7.017280 8.957744 8.226902 6.056952 45 H 4.839611 5.463208 7.252501 6.581040 4.536937 46 H 5.815463 6.898870 8.477315 6.391156 4.052369 47 H 5.388464 7.000737 8.904265 7.566692 5.170791 48 H 6.711742 8.125530 9.938147 8.093305 5.707404 41 42 43 44 45 41 H 0.000000 42 H 4.287681 0.000000 43 H 4.950548 2.519193 0.000000 44 H 4.472556 5.980273 4.534344 0.000000 45 H 4.540546 7.177005 6.085429 1.772343 0.000000 46 H 3.514991 6.435322 6.083986 4.762182 4.409090 47 H 4.909543 6.908959 6.008209 4.910398 4.851173 48 H 3.560898 5.171571 4.576319 4.425257 4.754859 46 47 48 46 H 0.000000 47 H 1.776164 0.000000 48 H 1.774341 1.771379 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321799 0.0730415 0.0655394 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0622382122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0197784364 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000389 0.000269 -0.000405 Rot= 1.000000 -0.000002 0.000017 0.000012 Ang= 0.00 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 5.11D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2030 1024. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3142 1479. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390216 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005220 0.000061764 -0.000014479 2 9 0.000000072 0.000001194 -0.000000966 3 9 0.000002360 0.000002205 -0.000000837 4 8 -0.000012120 -0.000016805 -0.000012882 5 7 0.000025844 -0.000039017 -0.000039170 6 7 -0.000004776 0.000008559 0.000008014 7 7 0.000002274 0.000003298 0.000003294 8 7 -0.000000221 0.000040459 0.000010354 9 7 0.029600096 -0.017258314 0.026615121 10 6 0.000000460 0.000001985 0.000001422 11 6 -0.000008560 0.000014765 0.000017428 12 6 -0.000005600 0.000020890 0.000009717 13 6 -0.000001282 0.000031626 0.000014019 14 6 0.000008944 0.000047866 0.000010962 15 6 0.000012029 0.000008079 -0.000004730 16 6 -0.000043492 -0.000078960 -0.000038872 17 6 0.000014877 -0.000016721 -0.000005865 18 6 -0.000022860 0.000002375 0.000006906 19 6 -0.029022104 0.016917487 -0.026099066 20 6 0.000060319 -0.000036029 0.000056084 21 6 -0.000050337 0.000063369 -0.000131990 22 6 0.000370710 -0.000142278 -0.000171677 23 6 -0.000667190 0.000384544 -0.000605379 24 6 -0.000080874 0.000006771 0.000426089 25 6 -0.000133292 0.000052003 -0.000040157 26 6 -0.000009748 -0.000034088 -0.000010874 27 6 0.000002316 0.000007680 0.000001086 28 6 -0.000001219 0.000004120 0.000002239 29 6 -0.000001133 -0.000001600 -0.000001072 30 6 0.000005721 0.000012922 0.000005642 31 6 -0.000006585 -0.000009408 -0.000003123 32 1 0.000002345 -0.000002847 -0.000001429 33 1 0.000005047 -0.000007925 -0.000006755 34 1 0.000000181 0.000005364 0.000016052 35 1 -0.000012625 -0.000014407 0.000005178 36 1 0.000001422 -0.000017649 -0.000007606 37 1 -0.000018683 0.000005593 -0.000013134 38 1 0.000001181 -0.000000249 0.000012748 39 1 0.000001845 -0.000026989 -0.000006682 40 1 -0.000021332 -0.000007152 -0.000014497 41 1 0.000001260 0.000004027 0.000001957 42 1 0.000001274 0.000004536 0.000001711 43 1 -0.000002014 -0.000001545 -0.000000427 44 1 -0.000001728 -0.000000068 0.000007116 45 1 0.000004667 -0.000004155 -0.000000593 46 1 -0.000001125 0.000000778 -0.000000087 47 1 -0.000001530 0.000001924 0.000001284 48 1 -0.000000032 0.000000019 -0.000002077 ------------------------------------------------------------------- Cartesian Forces: Max 0.029600096 RMS 0.005064477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043386398 RMS 0.002691457 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312172 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 -0.00002 0.00000 -0.00002 -0.00002 3.27642 R2 3.24696 0.00004 0.00000 0.00004 0.00004 3.24700 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R6 1.84014 0.00001 0.00000 0.00001 0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46160 0.00002 0.00000 0.00002 0.00002 2.46162 R14 2.60715 0.00001 0.00000 0.00001 0.00001 2.60716 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95537 -0.00001 0.00000 -0.00001 -0.00001 2.95536 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90172 0.00000 0.00000 0.00000 0.00000 2.90172 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06407 0.00000 0.00000 0.00000 0.00000 2.06407 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58138 0.00000 0.00000 0.00000 0.00000 2.58137 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78690 0.00006 0.00000 0.00007 0.00007 2.78697 R32 2.71222 0.00085 0.00000 0.00098 0.00098 2.71320 R33 2.64600 -0.00012 0.00000 -0.00013 -0.00013 2.64587 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61818 0.00015 0.00000 0.00017 0.00017 2.61835 R36 2.04928 0.00001 0.00000 0.00002 0.00002 2.04930 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04825 R39 2.64390 -0.00030 0.00000 -0.00035 -0.00035 2.64355 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04757 0.00001 0.00000 0.00001 0.00001 2.04758 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 -0.00001 0.00000 -0.00001 -0.00001 1.56306 A2 1.86174 -0.00001 0.00000 -0.00001 -0.00001 1.86173 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95816 0.00002 0.00000 0.00003 0.00003 1.95818 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90179 0.00000 0.00000 0.00000 0.00000 1.90180 A17 1.85923 0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A21 1.91424 0.00000 0.00000 0.00000 0.00000 1.91425 A22 1.92952 -0.00001 0.00000 -0.00001 -0.00001 1.92951 A23 1.86907 0.00000 0.00000 0.00000 0.00000 1.86907 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90806 -0.00001 0.00000 -0.00001 -0.00001 1.90805 A26 1.92710 0.00001 0.00000 0.00001 0.00001 1.92711 A27 1.94388 0.00000 0.00000 0.00000 0.00000 1.94388 A28 1.92713 -0.00001 0.00000 -0.00002 -0.00002 1.92712 A29 1.88456 0.00001 0.00000 0.00001 0.00001 1.88457 A30 1.91474 0.00001 0.00000 0.00001 0.00001 1.91476 A31 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A32 1.88976 0.00000 0.00000 0.00000 0.00000 1.88977 A33 1.92218 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14495 0.00001 0.00000 0.00002 0.00002 2.14497 A41 2.15353 -0.00001 0.00000 -0.00001 -0.00001 2.15352 A42 1.92612 0.00002 0.00000 0.00002 0.00002 1.92614 A43 2.10978 0.00000 0.00000 0.00000 0.00000 2.10977 A44 2.24708 -0.00001 0.00000 -0.00001 -0.00001 2.24707 A45 1.99274 -0.00003 0.00000 -0.00003 -0.00003 1.99271 A46 2.08180 0.00001 0.00000 0.00001 0.00001 2.08181 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20862 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11357 A49 2.09065 0.00004 0.00000 0.00005 0.00005 2.09070 A50 2.07902 -0.00009 0.00000 -0.00010 -0.00010 2.07892 A51 2.10659 -0.00001 0.00000 -0.00002 -0.00002 2.10658 A52 2.10018 -0.00001 0.00000 -0.00002 -0.00002 2.10016 A53 2.07626 0.00003 0.00000 0.00003 0.00003 2.07629 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09519 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09350 0.00003 0.00000 0.00003 0.00003 2.09354 A59 2.09781 -0.00007 0.00000 -0.00008 -0.00008 2.09773 A60 2.08837 0.00009 0.00000 0.00011 0.00011 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-3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043386 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.033012 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.091881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994844 7.921449 6.672677 2 9 0 -2.009811 10.816731 2.839420 3 9 0 2.398641 9.469362 -0.010651 4 8 0 1.072404 8.392843 4.462906 5 7 0 1.122891 11.163216 5.086989 6 7 0 2.150464 10.896817 5.924639 7 7 0 2.717544 12.531836 4.468689 8 7 0 -0.510672 7.361678 6.486421 9 7 0 3.795600 4.287509 11.990925 10 6 0 3.077755 11.742189 5.515029 11 6 0 1.481574 12.133047 4.227449 12 6 0 -0.102317 10.395381 5.143363 13 6 0 -0.064875 9.169204 4.190037 14 6 0 -1.365641 8.319956 4.370586 15 6 0 -1.375520 7.104850 3.431839 16 6 0 -1.498648 7.859609 5.798799 17 6 0 -2.211043 7.231292 8.037113 18 6 0 -0.891304 7.007875 7.764458 19 6 0 2.998145 4.752720 11.273464 20 6 0 0.109793 6.432484 8.681932 21 6 0 -0.116858 6.386393 10.062829 22 6 0 0.824361 5.833300 10.916062 23 6 0 2.018069 5.323346 10.392979 24 6 0 2.260443 5.372383 9.016104 25 6 0 1.309706 5.923896 8.171428 26 6 0 0.058479 9.654106 2.748156 27 6 0 1.181266 9.326026 1.990489 28 6 0 1.303503 9.800758 0.694737 29 6 0 0.342421 10.603344 0.102731 30 6 0 -0.783404 10.936974 0.847312 31 6 0 -0.903901 10.461286 2.141658 32 1 0 4.046222 11.795483 5.991740 33 1 0 0.819576 12.512827 3.462591 34 1 0 0.912613 7.954032 5.317387 35 1 0 -2.220284 8.958164 4.135421 36 1 0 -2.760317 7.015234 8.941245 37 1 0 -1.027177 6.800182 10.482483 38 1 0 0.643186 5.802845 11.984268 39 1 0 3.186710 4.978356 8.613859 40 1 0 1.491760 5.958164 7.103847 41 1 0 1.955205 8.705378 2.421464 42 1 0 0.472927 10.957225 -0.912639 43 1 0 -1.567168 11.561748 0.436026 44 1 0 -0.940913 11.047578 4.897386 45 1 0 -0.210868 10.059837 6.175118 46 1 0 -0.495313 6.484032 3.611374 47 1 0 -2.271341 6.502540 3.599485 48 1 0 -1.368400 7.427525 2.388334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903755 0.000000 3 F 8.726546 5.419664 0.000000 4 O 4.652721 4.243935 4.788581 0.000000 5 N 5.475327 3.871103 5.521106 2.840245 0.000000 6 N 5.990541 5.180047 6.109574 3.093342 1.352233 7 N 7.664504 5.286208 5.435525 4.453962 2.190510 8 N 2.553262 5.242654 7.424175 2.768401 4.367909 9 N 9.359456 12.652414 13.146898 8.996702 10.103616 10 C 7.267371 5.822258 6.013325 4.043082 2.083248 11 C 6.614758 3.981090 5.088980 3.769878 1.344632 12 C 4.101933 3.020633 5.803117 2.419328 1.447026 13 C 4.037960 2.884664 4.879015 1.403780 2.488251 14 C 2.848287 2.998885 5.889499 2.440880 3.845796 15 C 3.713769 3.812000 5.629028 2.952009 5.044989 16 C 1.733808 4.214710 7.178432 2.946058 4.277027 17 C 1.718239 6.317585 9.540685 4.990510 5.939560 18 C 2.539977 6.325697 8.794031 4.083447 5.337854 19 C 8.192924 11.531910 12.244892 7.958812 9.104038 20 C 3.986590 7.605872 9.488017 4.750769 6.027422 21 C 4.704501 8.682672 10.830856 6.066244 7.008138 22 C 6.078898 9.904506 11.622924 6.946654 7.904126 23 C 6.761663 10.171399 11.205794 6.744024 7.940967 24 C 6.293443 9.275096 9.913962 5.591621 7.089831 25 C 4.976507 7.961742 8.983459 4.461519 6.082692 26 C 5.265620 2.374415 3.622362 2.357795 2.980021 27 C 6.429278 3.622962 2.346723 2.644905 3.600970 28 C 7.598906 4.075527 1.344143 4.029234 4.602259 29 C 7.841817 3.614968 2.350917 4.942703 5.075965 30 C 6.922336 2.342440 3.607686 4.794699 4.654031 31 C 5.599371 1.355083 4.064865 3.684078 3.643565 32 H 8.065261 6.897145 6.644852 4.770627 3.124772 33 H 6.777552 3.357159 4.880526 4.247213 2.133569 34 H 4.135951 4.782878 5.735198 0.973769 3.224308 35 H 2.848226 2.275563 6.227818 3.356878 4.116377 36 H 2.454104 7.228202 10.619512 6.053353 6.865883 37 H 4.432107 8.689916 11.356347 6.571158 7.264311 38 H 6.777665 10.761305 12.665033 7.966380 8.748494 39 H 7.116290 9.717746 9.755633 5.775762 7.412871 40 H 4.916301 7.352007 7.985427 3.616365 5.594314 41 H 6.571936 4.511523 2.587565 2.245997 3.720045 42 H 8.875720 4.501297 2.595321 5.985976 6.038247 43 H 7.361105 2.554856 4.506133 5.764118 5.387643 44 H 4.140408 2.330463 6.142655 3.360035 2.075719 45 H 3.545532 3.864708 6.739580 2.712439 2.044598 46 H 4.205402 4.654234 5.514185 2.612739 5.166312 47 H 3.461398 4.388433 6.606349 3.936924 5.954442 48 H 4.609217 3.478735 4.910685 3.345625 5.238764 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.460320 6.420526 0.000000 9 N 9.120814 11.212277 7.635055 0.000000 10 C 1.319963 1.359456 5.745371 9.900747 0.000000 11 C 2.203664 1.320929 5.642513 11.277355 2.087685 12 C 2.436566 3.601561 3.342740 9.969401 3.473455 13 C 3.301699 4.373419 2.956225 9.979382 4.272234 14 C 4.627990 5.867023 2.475080 10.048313 5.724089 15 C 5.746793 6.876075 3.185026 10.389218 6.758421 16 C 4.749367 6.432353 1.302634 8.895582 6.008196 17 C 6.076295 8.069720 2.304975 7.770345 7.394626 18 C 5.268886 7.375637 1.379651 6.872444 6.574732 19 C 8.190141 10.339166 6.483382 1.169233 9.056412 20 C 5.630033 7.858363 2.463463 5.397733 6.857918 21 C 6.527579 8.780359 3.727863 4.840475 7.718328 22 C 7.232707 9.488052 4.872368 3.517537 8.316484 23 C 7.144730 9.356752 5.080406 2.604996 8.131351 24 C 6.331557 8.493861 4.246842 3.518980 7.314366 25 C 5.521311 7.704359 2.867097 4.842106 6.635887 26 C 4.001348 4.279275 4.421966 11.322333 4.596924 27 C 4.345603 4.333456 5.189867 11.499135 4.675136 28 C 5.410228 4.868369 6.540944 12.814458 5.491115 29 C 6.103259 5.331218 7.210247 13.897603 6.170251 30 C 5.864166 5.283427 6.682564 13.760915 6.111015 31 C 4.881576 4.776727 5.351557 12.538297 5.373447 32 H 2.099047 2.151112 6.377195 9.613673 1.080750 33 H 3.231785 2.148226 6.119432 12.216589 3.147341 34 H 3.249771 4.993431 1.934751 8.141936 4.367727 35 H 5.105205 6.104453 3.316435 10.941427 6.141933 36 H 6.948552 8.969036 3.347699 7.727942 8.256280 37 H 6.903170 9.112656 4.068239 5.643413 8.120930 38 H 8.058507 10.298845 5.829895 3.497714 9.113396 39 H 6.582848 8.628882 4.886394 3.500370 7.440703 40 H 5.120031 7.187473 2.522063 5.655289 6.204408 41 H 4.136758 4.406140 4.940643 10.699496 4.478000 42 H 7.040324 6.039570 8.285018 14.900579 6.979701 43 H 6.662417 5.963405 7.440702 14.669340 6.885067 44 H 3.261073 3.971286 4.036830 10.883538 4.124762 45 H 2.517770 4.195029 2.732555 9.121138 3.752475 46 H 5.641277 6.901693 3.006059 9.667136 6.636184 47 H 6.653449 7.873811 3.488907 10.589165 7.728911 48 H 6.076499 6.861254 4.187403 11.346204 6.939801 11 12 13 14 15 11 C 0.000000 12 C 2.523310 0.000000 13 C 3.343242 1.553622 0.000000 14 C 4.760964 2.549619 1.563909 0.000000 15 C 5.837700 3.921474 2.560120 1.535522 0.000000 16 C 5.441795 2.968075 2.521678 1.506453 2.487433 17 C 7.223307 4.778281 4.812644 3.917054 4.682162 18 C 6.663961 4.355208 4.258030 3.669457 4.360672 19 C 10.315791 8.889917 8.891702 8.911651 9.281840 20 C 7.363465 5.317049 5.262820 4.932257 5.497427 21 C 8.344500 6.346128 6.498956 6.140012 6.787520 22 C 9.211747 7.415886 7.560318 7.336403 7.903790 23 C 9.201827 7.601318 7.589847 7.529832 7.946551 24 C 8.321323 6.768402 6.566116 6.589195 6.885178 25 C 7.357857 5.581860 5.317234 5.229243 5.573939 26 C 3.218486 2.512441 1.526227 2.537785 3.003745 27 C 3.601880 3.568153 2.532878 3.628191 3.680797 28 C 4.236902 4.703210 3.806369 4.777968 4.683675 29 C 4.544332 5.064485 4.350714 5.132828 5.125792 30 C 4.240995 4.383293 3.849039 4.427329 4.659995 31 C 3.582708 3.107589 2.563064 3.125159 3.626659 32 H 3.131149 4.459866 5.200441 6.632924 7.612517 33 H 1.080500 2.856302 3.534295 4.814540 5.836576 34 H 4.356127 2.649632 1.924330 2.494147 3.084146 35 H 4.877715 2.750877 2.166405 1.092259 2.154862 36 H 8.148958 5.737095 5.871880 4.953619 5.681483 37 H 8.594110 6.502847 6.792140 6.307103 7.065815 38 H 10.047019 8.273158 8.519611 8.266763 8.883379 39 H 8.563742 7.225386 6.906968 7.063678 7.224212 40 H 6.811971 5.106219 4.606971 4.605813 4.797898 41 H 3.903180 3.807655 2.724648 3.869837 3.830963 42 H 5.368466 6.109152 5.433558 6.184496 6.093607 43 H 4.898581 5.066086 4.698271 5.102019 5.373599 44 H 2.737791 1.090463 2.189994 2.810308 4.228690 45 H 3.309981 1.090363 2.180616 2.759895 4.196897 46 H 6.016560 4.219015 2.780338 2.168984 1.091976 47 H 6.795684 4.716189 3.511174 2.172071 1.092418 48 H 5.800571 4.242796 2.824669 2.173882 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431530 0.000000 18 C 2.226687 1.366004 0.000000 19 C 7.736011 6.614600 5.703215 0.000000 20 C 3.596697 2.537749 1.474798 4.228501 0.000000 21 C 4.718226 3.033643 2.503700 3.719916 1.400132 22 C 5.974000 4.410941 3.775677 2.453718 2.420942 23 C 6.317153 5.203437 4.267460 1.435764 2.792738 24 C 5.537879 4.940461 3.764965 2.454356 2.420904 25 C 4.154902 3.758058 2.486982 3.720901 1.399666 26 C 3.866690 6.244504 5.750471 10.263826 6.752125 27 C 4.882166 7.242743 6.558055 10.506655 7.368585 28 C 6.137716 8.536081 7.911911 11.843309 8.750172 29 C 6.585044 8.991403 8.552867 12.886735 9.542163 30 C 5.873582 8.213615 7.955901 12.698415 9.081272 31 C 4.527375 6.848202 6.598643 11.454413 7.748161 32 H 6.802493 8.010540 7.102316 8.865415 7.175957 33 H 5.699514 7.616135 7.192890 11.223866 8.044618 34 H 2.460661 4.204342 3.183942 7.076207 3.778861 35 H 2.120002 4.266775 4.328940 9.791293 5.699042 36 H 3.489949 1.079739 2.208640 6.611967 2.940132 37 H 4.825097 2.750859 2.729332 4.584864 2.160992 38 H 6.861323 5.076132 4.649038 2.674666 3.403876 39 H 6.178896 5.877422 4.633641 2.675812 3.403900 40 H 3.776399 4.025245 2.686503 4.594344 2.150619 41 H 4.904163 7.146053 6.287426 9.750341 6.911227 42 H 7.650212 10.059043 9.630707 13.905888 10.614186 43 H 6.516891 8.771770 8.654506 13.588783 9.854771 44 H 3.359577 5.102466 4.953965 9.787533 6.060187 45 H 2.577013 3.932988 3.507630 8.028473 4.420931 46 H 2.771953 4.805133 4.204680 8.597053 5.106797 47 H 2.697347 4.497473 4.416658 9.472028 5.613019 48 H 3.440194 5.714653 5.413542 10.255088 6.540989 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.407692 1.399503 0.000000 24 C 2.788442 2.425823 1.398905 0.000000 25 C 2.413790 2.788688 2.407847 1.386198 0.000000 26 C 8.013310 9.049852 9.002156 7.903731 6.700144 27 C 8.688454 9.591264 9.344706 8.133583 7.056557 28 C 10.071567 10.974779 10.705780 9.474776 8.422055 29 C 10.825764 11.828512 11.686547 10.511421 9.377460 30 C 10.299408 11.402285 11.422820 10.342090 9.118922 31 C 8.942546 10.069523 10.149908 9.119649 7.864229 32 H 7.947531 8.377169 8.085349 7.320655 6.834844 33 H 9.053907 10.008512 10.057599 9.159887 8.113408 34 H 5.102599 5.987524 5.822729 4.707660 3.524867 35 H 6.795040 8.062985 8.386452 7.533645 6.160923 36 H 2.939603 4.259904 5.272855 5.283237 4.283541 37 H 1.084441 2.133317 3.385643 3.872638 3.401451 38 H 2.147120 1.083890 2.156947 3.407465 3.872550 39 H 3.872421 3.407603 2.156388 1.083987 2.147774 40 H 3.395085 3.872208 3.390927 2.142601 1.083535 41 H 8.249945 9.038021 8.659512 7.395357 6.419923 42 H 11.903833 12.895591 12.725764 11.531071 10.418968 43 H 11.025563 12.180545 12.284645 11.250625 9.994910 44 H 7.006248 8.156552 8.468999 7.708460 6.483576 45 H 5.349516 6.435204 6.722563 6.012553 4.837706 46 H 6.463283 7.451406 7.324920 6.167743 4.936187 47 H 6.813964 7.972675 8.120413 7.152208 5.836214 48 H 7.845264 8.948289 8.942599 7.830673 6.548078 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405852 1.385383 0.000000 29 C 2.824880 2.428751 1.385025 0.000000 30 C 2.442892 2.786025 2.381061 1.390393 0.000000 31 C 1.394831 2.378989 2.720756 2.393893 1.384243 32 H 5.568521 5.506015 6.289648 7.058312 7.108267 33 H 3.043349 3.528967 3.905192 3.893901 3.448557 34 H 3.196991 3.608710 4.993204 5.876786 5.635245 35 H 2.757100 4.038143 4.996534 5.053382 4.097801 36 H 7.298192 8.317983 9.606179 10.030994 9.208690 37 H 8.315248 9.130775 10.499309 11.139079 10.488516 38 H 10.023965 10.610275 11.994701 12.818197 12.346101 39 H 8.127419 8.172702 9.461211 10.591023 10.563436 40 H 5.889511 6.130688 7.475137 8.480230 8.313191 41 H 2.145782 1.081630 2.146196 3.402920 3.867551 42 H 3.907852 3.404513 2.147308 1.083162 2.162455 43 H 3.409951 3.868940 3.377687 2.162441 1.083413 44 H 2.749498 3.989666 4.924858 4.983272 4.054644 45 H 3.461392 4.470753 5.691662 6.121716 5.429796 46 H 3.331847 3.676290 4.768981 5.475500 5.248974 47 H 4.010635 4.741459 5.665273 5.989627 5.427026 48 H 2.668917 3.203651 3.954690 4.270447 3.877267 31 32 33 34 35 31 C 0.000000 32 H 6.411468 0.000000 33 H 2.987316 4.162021 0.000000 34 H 4.435234 5.003099 4.922554 0.000000 35 H 2.822646 7.124984 4.725366 3.495765 0.000000 36 H 7.845759 8.824927 8.547211 5.244435 5.211770 37 H 9.109788 8.417789 9.237082 5.636698 6.809228 38 H 10.998705 9.132511 10.847762 7.010528 8.930840 39 H 9.417271 7.354420 9.429058 4.989278 8.070369 40 H 7.116222 6.468103 7.528226 2.740500 5.620572 41 H 3.366896 5.164104 4.107343 3.168263 4.520648 42 H 3.386790 7.819307 4.656469 6.930059 6.060738 43 H 2.135444 7.901312 3.970037 6.556875 4.570639 44 H 2.817648 5.160280 2.702760 3.630700 2.565741 45 H 4.112208 4.600968 3.799576 2.536203 3.067866 46 H 4.259760 7.382628 6.172312 2.655868 3.061288 47 H 4.434729 8.581942 6.759886 3.898151 2.513947 48 H 3.079012 7.834648 5.639287 3.749610 2.474041 36 37 38 39 40 36 H 0.000000 37 H 2.329257 0.000000 38 H 4.723739 2.457672 0.000000 39 H 6.294695 4.956576 4.302203 0.000000 40 H 4.751167 4.297583 4.956078 2.472451 0.000000 41 H 8.221939 8.803658 10.079351 7.331648 5.448549 42 H 11.094692 12.222116 13.889811 11.570033 9.502247 43 H 9.717672 11.130831 13.092461 11.524641 9.231307 44 H 5.993565 7.017202 8.957706 8.227083 6.057104 45 H 4.839500 5.463067 7.252421 6.581218 4.537092 46 H 5.815492 6.898911 8.477355 6.391338 4.052452 47 H 5.388539 7.000871 8.904416 7.566862 5.170864 48 H 6.711785 8.125591 9.938209 8.093492 5.707504 41 42 43 44 45 41 H 0.000000 42 H 4.287680 0.000000 43 H 4.950547 2.519193 0.000000 44 H 4.472537 5.980259 4.534346 0.000000 45 H 4.540523 7.176990 6.085431 1.772343 0.000000 46 H 3.515011 6.435343 6.083988 4.762178 4.409090 47 H 4.909574 6.909015 6.008238 4.910393 4.851165 48 H 3.560948 5.171624 4.576332 4.425253 4.754858 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774341 1.771380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320332 0.0729900 0.0654884 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.1852241259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1427743679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000637 -0.000231 0.000348 Rot= 1.000000 0.000000 -0.000014 -0.000018 Ang= 0.00 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 7.55D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2931 2766. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1362 731. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438180 A.U. after 11 cycles NFock= 11 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 0.000014110 0.000036414 0.000030988 2 9 -0.000000445 -0.000000242 0.000001248 3 9 -0.000000755 0.000002790 0.000001447 4 8 -0.000016330 -0.000023285 -0.000002520 5 7 0.000023291 -0.000040682 -0.000038168 6 7 -0.000003769 0.000006959 0.000009616 7 7 -0.000001153 0.000001608 0.000003087 8 7 0.000012505 0.000024107 0.000011897 9 7 -0.015238623 0.008881668 -0.013705866 10 6 0.000000315 0.000001051 0.000002306 11 6 -0.000007198 0.000017670 0.000014955 12 6 -0.000002640 0.000023460 0.000009233 13 6 0.000003381 0.000037464 0.000012020 14 6 0.000007987 0.000051680 0.000007168 15 6 0.000010743 0.000002262 -0.000001707 16 6 -0.000006295 -0.000090983 -0.000025746 17 6 -0.000013760 -0.000005582 -0.000001111 18 6 0.000014734 0.000003626 -0.000006163 19 6 0.014941804 -0.008712515 0.013435445 20 6 -0.000036411 0.000011057 -0.000025624 21 6 0.000038171 -0.000006589 0.000071459 22 6 -0.000179292 0.000090891 0.000089773 23 6 0.000339861 -0.000204890 0.000309355 24 6 0.000053593 0.000020097 -0.000217836 25 6 0.000062479 -0.000042946 0.000016977 26 6 -0.000012254 -0.000034741 -0.000013149 27 6 0.000003199 0.000006909 0.000002353 28 6 0.000002149 0.000003231 0.000000728 29 6 -0.000002249 -0.000001232 -0.000000414 30 6 0.000006526 0.000012356 0.000005331 31 6 -0.000006215 -0.000009107 -0.000003590 32 1 0.000002127 -0.000002896 -0.000001382 33 1 0.000005192 -0.000007592 -0.000006646 34 1 0.000009753 0.000013175 0.000002048 35 1 -0.000012901 -0.000014048 0.000006225 36 1 -0.000004410 -0.000016020 -0.000003803 37 1 0.000006696 -0.000009053 0.000004913 38 1 0.000002039 0.000001920 -0.000007064 39 1 -0.000016605 -0.000019475 -0.000002347 40 1 -0.000000864 -0.000017557 0.000003291 41 1 0.000001752 0.000003982 0.000001098 42 1 0.000001188 0.000004441 0.000001890 43 1 -0.000001942 -0.000001552 -0.000000266 44 1 -0.000001804 -0.000000268 0.000006955 45 1 0.000005493 -0.000001716 0.000000610 46 1 -0.000001331 0.000001042 -0.000000500 47 1 -0.000001371 0.000001246 0.000000003 48 1 -0.000000471 0.000001866 0.000001485 ------------------------------------------------------------------- Cartesian Forces: Max 0.015238623 RMS 0.002607444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022337148 RMS 0.001385696 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312338 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27642 0.00001 0.00000 0.00002 0.00002 3.27644 R2 3.24700 -0.00002 0.00000 -0.00004 -0.00004 3.24696 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56074 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R6 1.84016 -0.00001 0.00000 -0.00001 -0.00001 1.84014 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46162 -0.00001 0.00000 -0.00002 -0.00002 2.46160 R14 2.60716 -0.00001 0.00000 -0.00002 -0.00002 2.60715 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95536 0.00000 0.00000 0.00001 0.00001 2.95537 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90172 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06407 0.00000 0.00000 0.00000 0.00000 2.06407 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 0.00000 0.00000 0.00000 0.00000 2.58138 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78697 -0.00003 0.00000 -0.00007 -0.00007 2.78689 R32 2.71320 -0.00044 0.00000 -0.00098 -0.00098 2.71222 R33 2.64587 0.00006 0.00000 0.00013 0.00013 2.64600 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61835 -0.00008 0.00000 -0.00017 -0.00017 2.61818 R36 2.04930 -0.00001 0.00000 -0.00001 -0.00001 2.04928 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64355 0.00016 0.00000 0.00035 0.00035 2.64390 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04758 0.00000 0.00000 -0.00001 -0.00001 2.04757 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56306 0.00000 0.00000 0.00001 0.00001 1.56307 A2 1.86173 0.00001 0.00000 0.00001 0.00001 1.86174 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95818 -0.00001 0.00000 -0.00003 -0.00003 1.95816 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A17 1.85923 0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A21 1.91425 0.00000 0.00000 0.00000 0.00000 1.91425 A22 1.92951 0.00000 0.00000 0.00000 0.00000 1.92952 A23 1.86907 0.00000 0.00000 0.00000 0.00000 1.86907 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A26 1.92711 0.00000 0.00000 0.00000 0.00000 1.92711 A27 1.94388 0.00000 0.00000 0.00000 0.00000 1.94388 A28 1.92712 0.00000 0.00000 0.00001 0.00001 1.92713 A29 1.88457 0.00000 0.00000 0.00000 0.00000 1.88457 A30 1.91476 0.00000 0.00000 0.00000 0.00000 1.91475 A31 1.90257 0.00000 0.00000 0.00001 0.00001 1.90257 A32 1.88977 0.00000 0.00000 -0.00001 -0.00001 1.88976 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14497 -0.00001 0.00000 -0.00001 -0.00001 2.14495 A41 2.15352 0.00001 0.00000 0.00001 0.00001 2.15353 A42 1.92614 -0.00001 0.00000 -0.00002 -0.00002 1.92612 A43 2.10977 0.00001 0.00000 0.00001 0.00001 2.10978 A44 2.24707 0.00000 0.00000 0.00001 0.00001 2.24708 A45 1.99271 0.00002 0.00000 0.00004 0.00004 1.99274 A46 2.08181 -0.00001 0.00000 -0.00001 -0.00001 2.08179 A47 2.20862 -0.00001 0.00000 -0.00002 -0.00002 2.20860 A48 2.11357 -0.00002 0.00000 -0.00005 -0.00005 2.11352 A49 2.09070 -0.00002 0.00000 -0.00006 -0.00006 2.09064 A50 2.07892 0.00005 0.00000 0.00011 0.00011 2.07902 A51 2.10658 0.00001 0.00000 0.00001 0.00001 2.10659 A52 2.10016 0.00001 0.00000 0.00001 0.00001 2.10018 A53 2.07629 -0.00001 0.00000 -0.00003 -0.00003 2.07627 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09519 0.00002 0.00000 0.00006 0.00006 2.09525 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09354 -0.00002 0.00000 -0.00003 -0.00003 2.09350 A59 2.09773 0.00004 0.00000 0.00009 0.00009 2.09782 A60 2.08848 -0.00005 0.00000 -0.00011 -0.00011 2.08837 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10633 0.00001 0.00000 0.00001 0.00001 2.10634 A64 2.08508 0.00001 0.00000 0.00001 0.00001 2.08509 A65 2.09176 -0.00001 0.00000 -0.00002 -0.00002 2.09174 A66 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A67 2.13991 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14105 -0.00001 0.00000 -0.00002 -0.00002 3.14103 A85 3.14235 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00046 0.00000 0.00000 -0.00001 -0.00001 0.00045 D2 3.12593 0.00003 0.00000 0.00006 0.00006 3.12599 D3 0.00782 0.00000 0.00000 0.00000 0.00000 0.00783 D4 -3.11374 0.00001 0.00000 0.00002 0.00002 -3.11372 D5 1.25127 -0.00001 0.00000 -0.00002 -0.00002 1.25126 D6 -0.86299 -0.00001 0.00000 -0.00002 -0.00002 -0.86301 D7 -2.96318 -0.00001 0.00000 -0.00002 -0.00002 -2.96321 D8 0.00559 0.00000 0.00000 0.00000 0.00000 0.00558 D9 3.08478 0.00001 0.00000 0.00002 0.00002 3.08480 D10 -0.00682 0.00000 0.00000 0.00000 0.00000 -0.00681 D11 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D12 -3.07925 -0.00001 0.00000 -0.00002 -0.00002 -3.07928 D13 0.06943 -0.00001 0.00000 -0.00003 -0.00003 0.06940 D14 -1.58784 -0.00001 0.00000 -0.00002 -0.00002 -1.58786 D15 2.55367 -0.00001 0.00000 -0.00002 -0.00002 2.55364 D16 0.50943 -0.00001 0.00000 -0.00002 -0.00002 0.50941 D17 1.47775 0.00000 0.00000 0.00001 0.00001 1.47776 D18 -0.66393 0.00000 0.00000 0.00001 0.00001 -0.66392 D19 -2.70816 0.00000 0.00000 0.00001 0.00001 -2.70815 D20 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00276 D21 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13564 0.00000 0.00000 0.00000 0.00000 -3.13565 D24 0.00471 0.00000 0.00000 0.00000 0.00000 0.00471 D25 3.13888 0.00000 0.00000 0.00001 0.00001 3.13889 D26 -0.00863 0.00000 0.00000 0.00001 0.00001 -0.00862 D27 -3.13401 -0.00003 0.00000 -0.00006 -0.00006 -3.13406 D28 0.01506 0.00000 0.00000 0.00000 0.00000 0.01505 D29 -3.13646 0.00000 0.00000 0.00001 0.00001 -3.13645 D30 0.94553 0.00000 0.00000 0.00000 0.00000 0.94552 D31 3.06836 0.00000 0.00000 0.00000 0.00000 3.06836 D32 -1.09891 0.00000 0.00000 0.00000 0.00000 -1.09891 D33 3.07073 0.00000 0.00000 0.00000 0.00000 3.07073 D34 -1.08962 0.00000 0.00000 0.00001 0.00001 -1.08961 D35 1.02629 0.00000 0.00000 0.00001 0.00001 1.02630 D36 -1.11719 0.00000 0.00000 0.00000 0.00000 -1.11719 D37 1.00565 0.00000 0.00000 0.00001 0.00001 1.00565 D38 3.12156 0.00000 0.00000 0.00001 0.00001 3.12156 D39 -1.03977 0.00000 0.00000 -0.00001 -0.00001 -1.03978 D40 1.09208 0.00000 0.00000 -0.00001 -0.00001 1.09208 D41 -3.12811 -0.00001 0.00000 -0.00001 -0.00001 -3.12812 D42 3.12975 -0.00001 0.00000 -0.00001 -0.00001 3.12974 D43 -1.02158 0.00000 0.00000 -0.00001 -0.00001 -1.02159 D44 1.04141 -0.00001 0.00000 -0.00002 -0.00002 1.04140 D45 1.02534 0.00000 0.00000 -0.00001 -0.00001 1.02533 D46 -3.12598 0.00000 0.00000 -0.00001 -0.00001 -3.12599 D47 -1.06299 -0.00001 0.00000 -0.00001 -0.00001 -1.06301 D48 -0.02795 -0.00002 0.00000 -0.00004 -0.00004 -0.02799 D49 -3.13815 -0.00001 0.00000 -0.00002 -0.00002 -3.13817 D50 2.04480 -0.00002 0.00000 -0.00005 -0.00005 2.04475 D51 -1.06541 -0.00001 0.00000 -0.00002 -0.00002 -1.06543 D52 -2.12968 -0.00002 0.00000 -0.00005 -0.00005 -2.12972 D53 1.04330 -0.00001 0.00000 -0.00002 -0.00002 1.04328 D54 1.00571 0.00000 0.00000 0.00000 0.00000 1.00571 D55 3.10255 0.00000 0.00000 0.00000 0.00000 3.10255 D56 -1.08948 0.00000 0.00000 0.00000 0.00000 -1.08948 D57 -1.13328 0.00000 0.00000 -0.00001 -0.00001 -1.13329 D58 0.96356 0.00000 0.00000 -0.00001 -0.00001 0.96355 D59 3.05472 0.00000 0.00000 0.00000 0.00000 3.05471 D60 3.08334 0.00000 0.00000 0.00000 0.00000 3.08334 D61 -1.10301 0.00000 0.00000 0.00000 0.00000 -1.10301 D62 0.98815 0.00000 0.00000 0.00000 0.00000 0.98815 D63 2.37559 -0.00004 0.00000 -0.00009 -0.00009 2.37550 D64 -0.78368 -0.00001 0.00000 -0.00002 -0.00002 -0.78370 D65 -1.75869 -0.00004 0.00000 -0.00009 -0.00009 -1.75878 D66 1.36522 -0.00001 0.00000 -0.00002 -0.00002 1.36520 D67 0.31579 -0.00004 0.00000 -0.00009 -0.00009 0.31570 D68 -2.84349 -0.00001 0.00000 -0.00001 -0.00001 -2.84350 D69 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D70 3.13796 -0.00001 0.00000 -0.00001 -0.00001 3.13794 D71 3.10514 -0.00001 0.00000 -0.00002 -0.00002 3.10512 D72 -0.02568 -0.00001 0.00000 -0.00003 -0.00003 -0.02571 D73 2.84427 -0.00005 0.00000 -0.00012 -0.00012 2.84415 D74 -0.29561 -0.00005 0.00000 -0.00011 -0.00011 -0.29572 D75 -0.30860 -0.00005 0.00000 -0.00010 -0.00010 -0.30870 D76 2.83471 -0.00005 0.00000 -0.00010 -0.00010 2.83461 D77 3.13166 0.00001 0.00000 0.00002 0.00002 3.13168 D78 -0.02862 0.00000 0.00000 0.00001 0.00001 -0.02862 D79 -0.01164 0.00001 0.00000 0.00001 0.00001 -0.01162 D80 3.11127 0.00000 0.00000 0.00000 0.00000 3.11127 D81 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13550 D82 0.00008 -0.00001 0.00000 -0.00003 -0.00003 0.00006 D83 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D84 -3.13983 -0.00001 0.00000 -0.00002 -0.00002 -3.13985 D85 0.00743 -0.00001 0.00000 -0.00002 -0.00002 0.00741 D86 3.13933 0.00000 0.00000 -0.00001 -0.00001 3.13932 D87 -3.11572 -0.00001 0.00000 -0.00001 -0.00001 -3.11573 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13846 0.00001 0.00000 0.00002 0.00002 3.13848 D90 0.00073 0.00000 0.00000 0.00001 0.00001 0.00074 D91 0.00654 0.00000 0.00000 0.00001 0.00001 0.00654 D92 -3.13120 0.00000 0.00000 0.00000 0.00000 -3.13120 D93 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D94 0.00184 0.00001 0.00000 0.00002 0.00002 0.00186 D95 -0.00454 0.00000 0.00000 0.00001 0.00001 -0.00453 D96 3.13957 0.00001 0.00000 0.00003 0.00003 3.13960 D97 0.00023 -0.00001 0.00000 -0.00002 -0.00002 0.00021 D98 -3.13534 0.00001 0.00000 0.00001 0.00001 -3.13533 D99 3.13929 -0.00002 0.00000 -0.00004 -0.00004 3.13926 D100 0.00373 0.00000 0.00000 -0.00001 -0.00001 0.00372 D101 -3.11030 0.00002 0.00000 0.00003 0.00003 -3.11026 D102 0.02562 0.00001 0.00000 0.00001 0.00001 0.02564 D103 0.00159 0.00000 0.00000 0.00001 0.00001 0.00160 D104 3.13751 -0.00001 0.00000 -0.00001 -0.00001 3.13750 D105 -0.02219 -0.00001 0.00000 -0.00002 -0.00002 -0.02221 D106 3.10911 -0.00001 0.00000 -0.00003 -0.00003 3.10907 D107 -3.13332 0.00000 0.00000 0.00000 0.00000 -3.13332 D108 -0.00203 0.00000 0.00000 -0.00001 -0.00001 -0.00203 D109 3.13970 -0.00001 0.00000 -0.00001 -0.00001 3.13968 D110 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D111 0.00382 0.00000 0.00000 0.00001 0.00001 0.00382 D112 -3.13600 0.00001 0.00000 0.00001 0.00001 -3.13598 D113 -3.14082 0.00000 0.00000 0.00001 0.00001 -3.14082 D114 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14122 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14036 0.00000 0.00000 0.00001 0.00001 -3.14035 D120 0.00025 0.00000 0.00000 0.00001 0.00001 0.00026 D121 3.13241 0.00000 0.00000 -0.00001 -0.00001 3.13240 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00823 0.00000 0.00000 -0.00001 -0.00001 -0.00823 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022337 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032893 0.000006 NO RMS Displacement 0.003123 0.000004 NO Predicted change in Energy=-6.460082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994254 7.921024 6.673315 2 9 0 -2.009792 10.816246 2.839976 3 9 0 2.398629 9.469461 -0.010415 4 8 0 1.072786 8.392654 4.463189 5 7 0 1.123102 11.163025 5.087288 6 7 0 2.150756 10.896718 5.924869 7 7 0 2.717584 12.531797 4.468888 8 7 0 -0.510082 7.361300 6.486827 9 7 0 3.778194 4.298189 11.974469 10 6 0 3.077940 11.742177 5.515199 11 6 0 1.481634 12.132896 4.227729 12 6 0 -0.102039 10.395094 5.143762 13 6 0 -0.064580 9.168925 4.190425 14 6 0 -1.365268 8.319572 4.371076 15 6 0 -1.375133 7.104483 3.432307 16 6 0 -1.498128 7.859186 5.799292 17 6 0 -2.210334 7.230925 8.037684 18 6 0 -0.890617 7.007533 7.764895 19 6 0 2.998742 4.752842 11.273272 20 6 0 0.110545 6.432210 8.682281 21 6 0 -0.116008 6.386309 10.063270 22 6 0 0.825190 5.833337 10.916459 23 6 0 2.018941 5.323215 10.393158 24 6 0 2.261220 5.372057 9.016071 25 6 0 1.310407 5.923508 8.171583 26 6 0 0.058616 9.653851 2.748539 27 6 0 1.181390 9.325913 1.990792 28 6 0 1.303495 9.800704 0.695048 29 6 0 0.342288 10.603206 0.103130 30 6 0 -0.783528 10.936686 0.847792 31 6 0 -0.903891 10.460942 2.142129 32 1 0 4.046435 11.795557 5.991842 33 1 0 0.819552 12.512616 3.462915 34 1 0 0.913124 7.953835 5.317683 35 1 0 -2.219980 8.957722 4.136001 36 1 0 -2.759521 7.014864 8.941871 37 1 0 -1.026263 6.800188 10.482954 38 1 0 0.644142 5.803020 11.984683 39 1 0 3.187392 4.977922 8.613737 40 1 0 1.492275 5.957650 7.103971 41 1 0 1.955430 8.705347 2.421702 42 1 0 0.472695 10.957140 -0.912235 43 1 0 -1.567386 11.561387 0.436574 44 1 0 -0.940710 11.047224 4.897861 45 1 0 -0.210472 10.059538 6.175525 46 1 0 -0.494862 6.483730 3.611756 47 1 0 -2.270893 6.502099 3.600014 48 1 0 -1.368124 7.427182 2.388810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903668 0.000000 3 F 8.726573 5.419662 0.000000 4 O 4.652731 4.243926 4.788580 0.000000 5 N 5.475278 3.871135 5.521023 2.840244 0.000000 6 N 5.990496 5.180077 6.109508 3.093357 1.352233 7 N 7.664451 5.286260 5.435419 4.453975 2.190508 8 N 2.553268 5.242643 7.424224 2.768443 4.367965 9 N 9.332375 12.626354 13.125650 8.972358 10.080117 10 C 7.267323 5.822301 6.013244 4.043102 2.083247 11 C 6.614706 3.981141 5.088873 3.769882 1.344632 12 C 4.101885 3.020649 5.803074 2.419331 1.447024 13 C 4.037944 2.884654 4.879013 1.403780 2.488250 14 C 2.848287 2.998844 5.889536 2.440888 3.845799 15 C 3.713815 3.811933 5.629097 2.952018 5.044988 16 C 1.733820 4.214683 7.178467 2.946076 4.277049 17 C 1.718217 6.317508 9.540727 4.990542 5.939533 18 C 2.539941 6.325636 8.794070 4.083476 5.337861 19 C 8.192251 11.531295 12.244518 7.958314 9.103564 20 C 3.986513 7.605795 9.488054 4.750788 6.027425 21 C 4.704407 8.682554 10.830898 6.066264 7.008054 22 C 6.078721 9.904346 11.622980 6.946661 7.904022 23 C 6.761506 10.171265 11.205795 6.743975 7.940918 24 C 6.293310 9.274960 9.913881 5.591522 7.089849 25 C 4.976443 7.961698 8.983490 4.461539 6.082804 26 C 5.265602 2.374413 3.622359 2.357792 2.980014 27 C 6.429288 3.622962 2.346722 2.644904 3.600926 28 C 7.598916 4.075527 1.344142 4.029233 4.602198 29 C 7.841808 3.614969 2.350916 4.942700 5.075914 30 C 6.922301 2.342441 3.607685 4.794695 4.654008 31 C 5.599326 1.355083 4.064864 3.684073 3.643567 32 H 8.065216 6.897187 6.644778 4.770652 3.124770 33 H 6.777499 3.357217 4.880399 4.247206 2.133570 34 H 4.135991 4.782872 5.735195 0.973763 3.224295 35 H 2.848193 2.275516 6.227856 3.356883 4.116371 36 H 2.454093 7.228120 10.619556 6.053385 6.865844 37 H 4.431998 8.689716 11.356306 6.571113 7.264113 38 H 6.777499 10.761109 12.665045 7.966355 8.748321 39 H 7.116167 9.717668 9.755617 5.775725 7.413005 40 H 4.916222 7.352012 7.985536 3.616482 5.594572 41 H 6.571967 4.511522 2.587564 2.245998 3.719986 42 H 8.875714 4.501298 2.595320 5.985974 6.038186 43 H 7.361055 2.554858 4.506132 5.764114 5.387630 44 H 4.140338 2.330488 6.142613 3.360037 2.075720 45 H 3.545487 3.864718 6.739544 2.712444 2.044594 46 H 4.205463 4.654176 5.514254 2.612748 5.166315 47 H 3.461471 4.388359 6.606426 3.936935 5.954445 48 H 4.609247 3.478656 4.910764 3.345628 5.238751 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.460385 6.420588 0.000000 9 N 9.098725 11.191557 7.608296 0.000000 10 C 1.319963 1.359457 5.745438 9.880561 0.000000 11 C 2.203666 1.320928 5.642569 11.254723 2.087686 12 C 2.436563 3.601559 3.342788 9.944195 3.473452 13 C 3.301708 4.373429 2.956255 9.954010 4.272246 14 C 4.627999 5.867034 2.475082 10.021891 5.724102 15 C 5.746808 6.876086 3.185021 10.363426 6.758440 16 C 4.749392 6.432378 1.302625 8.868658 6.008222 17 C 6.076276 8.069691 2.304997 7.743493 7.394604 18 C 5.268909 7.375653 1.379643 6.845353 6.574757 19 C 8.189731 10.338802 6.482743 1.142774 9.056074 20 C 5.630063 7.858389 2.463412 5.370680 6.857958 21 C 6.527509 8.780283 3.727847 4.814326 7.718263 22 C 7.232629 9.487976 4.872295 3.492320 8.316423 23 C 7.144712 9.356748 5.080272 2.578021 8.131362 24 C 6.331635 8.493940 4.246679 3.493783 7.314477 25 C 5.521478 7.704517 2.867025 4.815971 6.636073 26 C 4.001355 4.279285 4.421991 11.297617 4.596937 27 C 4.345579 4.333421 5.189906 11.475853 4.675113 28 C 5.410187 4.868303 6.540983 12.791682 5.491068 29 C 6.103225 5.331166 7.210276 13.873982 6.170214 30 C 5.864157 5.283417 6.682581 13.736153 6.111010 31 C 4.881587 4.776748 5.351567 12.513048 5.373467 32 H 2.099047 2.151112 6.377264 9.595536 1.080750 33 H 3.231787 2.148226 6.119479 12.193315 3.147342 34 H 3.249764 4.993422 1.934816 8.116968 4.367720 35 H 5.105202 6.104454 3.316428 10.914711 6.141933 36 H 6.948518 8.968991 3.347720 7.701863 8.256242 37 H 6.902981 9.112448 4.068208 5.618489 8.120735 38 H 8.058349 10.298678 5.829827 3.476622 9.113242 39 H 6.583067 8.629109 4.886262 3.479311 7.440973 40 H 5.120378 7.187799 2.522010 5.630363 6.204780 41 H 4.136718 4.406082 4.940694 10.677119 4.477956 42 H 7.040279 6.039499 8.285049 14.877335 6.979648 43 H 6.662413 5.963406 7.440711 14.644189 6.885068 44 H 3.261067 3.971283 4.036866 10.857988 4.124757 45 H 2.517756 4.195019 2.732611 9.095622 3.752461 46 H 5.641298 6.901709 3.006060 9.642125 6.636210 47 H 6.653465 7.873823 3.488892 10.563151 7.728930 48 H 6.076504 6.861255 4.187400 11.320779 6.939811 11 12 13 14 15 11 C 0.000000 12 C 2.523310 0.000000 13 C 3.343246 1.553623 0.000000 14 C 4.760971 2.549624 1.563914 0.000000 15 C 5.837701 3.921475 2.560120 1.535521 0.000000 16 C 5.441819 2.968099 2.521692 1.506455 2.487433 17 C 7.223275 4.778249 4.812641 3.917053 4.682205 18 C 6.663967 4.355199 4.258026 3.669433 4.360673 19 C 10.315352 8.889361 8.891144 8.911029 9.281257 20 C 7.363473 5.317025 5.262798 4.932204 5.497400 21 C 8.344415 6.346032 6.498916 6.139970 6.787550 22 C 9.211648 7.415754 7.560249 7.336314 7.903781 23 C 9.201791 7.601228 7.589759 7.529707 7.946452 24 C 8.321353 6.768358 6.566004 6.589024 6.884968 25 C 7.357975 5.581916 5.317231 5.229169 5.573828 26 C 3.218486 2.512438 1.526226 2.537789 3.003740 27 C 3.601831 3.568131 2.532879 3.628216 3.680833 28 C 4.236825 4.703177 3.806367 4.777995 4.683721 29 C 4.544269 5.064455 4.350711 5.132845 5.125819 30 C 4.240973 4.383276 3.849034 4.427330 4.659989 31 C 3.582721 3.107588 2.563059 3.125147 3.626630 32 H 3.131149 4.459863 5.200456 6.632939 7.612542 33 H 1.080500 2.856304 3.534293 4.814542 5.836564 34 H 4.356117 2.649632 1.924334 2.494173 3.084179 35 H 4.877714 2.750871 2.166407 1.092258 2.154866 36 H 8.148913 5.737055 5.871876 4.953621 5.681536 37 H 8.593902 6.502654 6.792030 6.307020 7.065828 38 H 10.046843 8.272976 8.519510 8.266666 8.883378 39 H 8.563897 7.225430 6.906918 7.063534 7.223995 40 H 6.812235 5.106385 4.607042 4.605751 4.797746 41 H 3.903115 3.807628 2.724652 3.869873 3.831023 42 H 5.368388 6.109117 5.433554 6.184517 6.093643 43 H 4.898571 5.066073 4.698265 5.102012 5.373581 44 H 2.737794 1.090463 2.189994 2.810309 4.228685 45 H 3.309977 1.090363 2.180619 2.759904 4.196907 46 H 6.016563 4.219019 2.780337 2.168983 1.091976 47 H 6.795687 4.716195 3.511177 2.172073 1.092418 48 H 5.800559 4.242786 2.824662 2.173878 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431532 0.000000 18 C 2.226652 1.366006 0.000000 19 C 7.735352 6.613955 5.702583 0.000000 20 C 3.596626 2.537702 1.474761 4.227907 0.000000 21 C 4.718171 3.033575 2.503691 3.719406 1.400202 22 C 5.973882 4.410782 3.775591 2.453388 2.420933 23 C 6.317003 5.203305 4.267344 1.435248 2.792659 24 C 5.537706 4.940388 3.764878 2.454042 2.420898 25 C 4.154815 3.758043 2.486969 3.720404 1.399736 26 C 3.866700 6.244498 5.750466 10.263299 6.752107 27 C 4.882190 7.242767 6.558076 10.506198 7.368599 28 C 6.137743 8.536104 7.911932 11.842871 8.750186 29 C 6.585062 8.991402 8.552868 12.886255 9.542156 30 C 5.873586 8.213586 7.955880 12.697879 9.081238 31 C 4.527372 6.848166 6.598614 11.453852 7.748119 32 H 6.802520 8.010524 7.102350 8.865156 7.176014 33 H 5.699535 7.616100 7.192888 11.223396 8.044613 34 H 2.460700 4.204402 3.183994 7.075677 3.778888 35 H 2.119996 4.266738 4.328892 9.790644 5.698966 36 H 3.489956 1.079742 2.208648 6.611336 2.940093 37 H 4.825021 2.750801 2.729329 4.584418 2.161056 38 H 6.861210 5.075997 4.648973 2.674531 3.403890 39 H 6.178745 5.877356 4.633575 2.675701 3.403916 40 H 3.776313 4.025216 2.686494 4.593917 2.150685 41 H 4.904199 7.146102 6.287469 9.749928 6.911266 42 H 7.650232 10.059044 9.630711 13.905423 10.614182 43 H 6.516888 8.771725 8.654472 13.588224 9.854724 44 H 3.359595 5.102408 4.953937 9.786950 6.060142 45 H 2.577044 3.932955 3.507624 8.027895 4.420902 46 H 2.771956 4.805204 4.204706 8.596515 5.106799 47 H 2.697345 4.497530 4.416656 9.471422 5.612982 48 H 3.440191 5.714684 5.413539 10.254524 6.540963 21 22 23 24 25 21 C 0.000000 22 C 1.385482 0.000000 23 C 2.407696 1.399682 0.000000 24 C 2.788646 2.426198 1.399090 0.000000 25 C 2.413985 2.788891 2.407855 1.386111 0.000000 26 C 8.013277 9.049800 9.002082 7.903618 6.700138 27 C 8.688465 9.591272 9.344669 8.133484 7.056571 28 C 10.071577 10.974790 10.705751 9.474681 8.422070 29 C 10.825740 11.828480 11.686494 10.511315 9.377460 30 C 10.299348 11.402202 11.422737 10.341972 9.118906 31 C 8.942476 10.069425 10.149811 9.119527 7.864207 32 H 7.947479 8.377132 8.085390 7.320813 6.835063 33 H 9.053817 10.008402 10.057548 9.159887 8.113497 34 H 5.102632 5.987532 5.822666 4.707549 3.524884 35 H 6.794953 8.062843 8.386304 7.533474 6.160845 36 H 2.939520 4.259713 5.272723 5.283196 4.283540 37 H 1.084433 2.133214 3.385673 3.872835 3.401622 38 H 2.147063 1.083882 2.157136 3.407833 3.872745 39 H 3.872616 3.407971 2.156582 1.083979 2.147721 40 H 3.395257 3.872405 3.390964 2.142504 1.083530 41 H 8.249992 9.038074 8.659501 7.395271 6.419955 42 H 11.903814 12.895565 12.725718 11.530968 10.418971 43 H 11.025480 12.180433 12.284547 11.250502 9.994885 44 H 7.006120 8.156380 8.468890 7.708406 6.483614 45 H 5.349401 6.435046 6.722459 6.012523 4.837775 46 H 6.463363 7.451459 7.324849 6.167531 4.936079 47 H 6.814001 7.972662 8.120298 7.151973 5.836070 48 H 7.845288 8.948282 8.942509 7.830470 6.547979 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824878 2.428752 1.385025 0.000000 30 C 2.442891 2.786026 2.381061 1.390393 0.000000 31 C 1.394830 2.378990 2.720756 2.393892 1.384243 32 H 5.568539 5.505999 6.289609 7.058282 7.108267 33 H 3.043336 3.528902 3.905093 3.893814 3.448520 34 H 3.196989 3.608708 4.993202 5.876783 5.635243 35 H 2.757108 4.038169 4.996564 5.053404 4.097807 36 H 7.298185 8.318007 9.606201 10.030990 9.208657 37 H 8.315138 9.130709 10.499237 11.138969 10.488369 38 H 10.023876 10.610244 11.994668 12.818120 12.345976 39 H 8.127367 8.172667 9.461180 10.590981 10.563380 40 H 5.889573 6.130779 7.475225 8.480297 8.313234 41 H 2.145783 1.081630 2.146196 3.402921 3.867552 42 H 3.907850 3.404513 2.147308 1.083162 2.162454 43 H 3.409950 3.868941 3.377688 2.162441 1.083413 44 H 2.749496 3.989646 4.924825 4.983241 4.054625 45 H 3.461391 4.470736 5.691636 6.121692 5.429782 46 H 3.331838 3.676323 4.769024 5.475523 5.248966 47 H 4.010631 4.741496 5.665322 5.989657 5.427020 48 H 2.668903 3.203689 3.954742 4.270477 3.877256 31 32 33 34 35 31 C 0.000000 32 H 6.411491 0.000000 33 H 2.987323 4.162021 0.000000 34 H 4.435231 5.003095 4.922540 0.000000 35 H 2.822639 7.124985 4.725365 3.495783 0.000000 36 H 7.845719 8.824893 8.547163 5.244495 5.211735 37 H 9.109636 8.417604 9.236872 5.636679 6.809091 38 H 10.998569 9.132373 10.847579 7.010510 8.930685 39 H 9.417209 7.354756 9.429170 4.989221 8.070229 40 H 7.116258 6.468518 7.528441 2.740620 5.620508 41 H 3.366896 5.164069 4.107266 3.168261 4.520682 42 H 3.386789 7.819261 4.656367 6.930057 6.060764 43 H 2.135444 7.901318 3.970018 6.556873 4.570636 44 H 2.817648 5.160273 2.702770 3.630704 2.565732 45 H 4.112207 4.600952 3.799578 2.536207 3.067863 46 H 4.259733 7.382662 6.172301 2.655903 3.061290 47 H 4.434700 8.581968 6.759878 3.898190 2.513952 48 H 3.078971 7.834666 5.639261 3.749633 2.474043 36 37 38 39 40 36 H 0.000000 37 H 2.329207 0.000000 38 H 4.723578 2.457598 0.000000 39 H 6.294647 4.956765 4.302579 0.000000 40 H 4.751141 4.297724 4.956267 2.472384 0.000000 41 H 8.221989 8.803631 10.079364 7.331625 5.448670 42 H 11.094691 12.222007 13.889738 11.569994 9.502316 43 H 9.717620 11.130659 13.092305 11.524579 9.231337 44 H 5.993498 7.016972 8.957481 8.227113 6.057235 45 H 4.839458 5.462858 7.252215 6.581275 4.537273 46 H 5.815575 6.898978 8.477417 6.391109 4.052289 47 H 5.388610 7.000916 8.904426 7.566598 5.170645 48 H 6.711825 8.125587 9.938203 8.093288 5.707376 41 42 43 44 45 41 H 0.000000 42 H 4.287681 0.000000 43 H 4.950548 2.519193 0.000000 44 H 4.472514 5.980221 4.534332 0.000000 45 H 4.540502 7.176960 6.085419 1.772342 0.000000 46 H 3.515074 6.435375 6.083969 4.762176 4.409104 47 H 4.909636 6.909056 6.008217 4.910392 4.851182 48 H 3.561011 5.171665 4.576307 4.425237 4.754857 46 47 48 46 H 0.000000 47 H 1.776164 0.000000 48 H 1.774340 1.771379 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321798 0.0730423 0.0655401 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0673943507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0249344555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000397 0.000269 -0.000405 Rot= 1.000000 -0.000002 0.000017 0.000013 Ang= 0.00 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 6.66D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3049 799. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3510 3432. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390224 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004833 0.000060137 -0.000015038 2 9 0.000000215 0.000001439 -0.000000857 3 9 0.000002135 0.000001809 -0.000001004 4 8 -0.000011344 -0.000015629 -0.000012502 5 7 0.000025129 -0.000037770 -0.000037969 6 7 -0.000004608 0.000008305 0.000007730 7 7 0.000002353 0.000003145 0.000003145 8 7 -0.000000503 0.000039409 0.000009930 9 7 0.029600457 -0.017257895 0.026614873 10 6 0.000000511 0.000001873 0.000001325 11 6 -0.000008309 0.000014295 0.000016997 12 6 -0.000005268 0.000020013 0.000009780 13 6 -0.000001680 0.000030681 0.000013417 14 6 0.000008474 0.000045958 0.000010677 15 6 0.000012118 0.000007756 -0.000004398 16 6 -0.000042503 -0.000074007 -0.000037143 17 6 0.000014773 -0.000017258 -0.000006057 18 6 -0.000022805 0.000002917 0.000007231 19 6 -0.029022360 0.016917295 -0.026098803 20 6 0.000060268 -0.000036512 0.000055797 21 6 -0.000049445 0.000065191 -0.000131779 22 6 0.000369790 -0.000144133 -0.000171904 23 6 -0.000667089 0.000384726 -0.000605339 24 6 -0.000081281 0.000005920 0.000425974 25 6 -0.000134444 0.000049599 -0.000040417 26 6 -0.000009920 -0.000033674 -0.000010774 27 6 0.000002921 0.000008706 0.000001543 28 6 -0.000001162 0.000004226 0.000002284 29 6 -0.000001089 -0.000001522 -0.000001034 30 6 0.000005404 0.000012381 0.000005417 31 6 -0.000006431 -0.000009133 -0.000003012 32 1 0.000002313 -0.000002780 -0.000001367 33 1 0.000004935 -0.000007697 -0.000006542 34 1 -0.000000307 0.000004471 0.000015492 35 1 -0.000012505 -0.000014468 0.000004525 36 1 0.000001517 -0.000017160 -0.000007430 37 1 -0.000018562 0.000005821 -0.000013103 38 1 0.000001176 -0.000000271 0.000012747 39 1 0.000002495 -0.000025615 -0.000006513 40 1 -0.000020647 -0.000005721 -0.000014323 41 1 0.000001029 0.000003621 0.000001785 42 1 0.000001171 0.000004353 0.000001634 43 1 -0.000001928 -0.000001400 -0.000000368 44 1 -0.000001567 0.000000015 0.000006822 45 1 0.000004577 -0.000004133 -0.000000605 46 1 -0.000001163 0.000000750 -0.000000052 47 1 -0.000001539 0.000001933 0.000001284 48 1 -0.000000131 0.000000035 -0.000002075 ------------------------------------------------------------------- Cartesian Forces: Max 0.029600457 RMS 0.005064467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043386327 RMS 0.002691451 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312171 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 -0.00002 0.00000 -0.00002 -0.00002 3.27642 R2 3.24696 0.00004 0.00000 0.00004 0.00004 3.24700 R3 2.56074 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R6 1.84014 0.00001 0.00000 0.00001 0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46160 0.00002 0.00000 0.00002 0.00002 2.46162 R14 2.60715 0.00001 0.00000 0.00001 0.00001 2.60716 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95537 -0.00001 0.00000 -0.00001 -0.00001 2.95536 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06407 0.00000 0.00000 0.00000 0.00000 2.06407 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58138 0.00000 0.00000 0.00000 0.00000 2.58137 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78689 0.00006 0.00000 0.00007 0.00007 2.78696 R32 2.71222 0.00085 0.00000 0.00098 0.00098 2.71320 R33 2.64600 -0.00012 0.00000 -0.00013 -0.00013 2.64587 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61818 0.00015 0.00000 0.00017 0.00017 2.61835 R36 2.04928 0.00001 0.00000 0.00002 0.00002 2.04930 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00001 0.00001 2.04825 R39 2.64390 -0.00030 0.00000 -0.00035 -0.00035 2.64355 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04757 0.00001 0.00000 0.00001 0.00001 2.04759 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 -0.00001 0.00000 -0.00001 -0.00001 1.56306 A2 1.86174 -0.00001 0.00000 -0.00001 -0.00001 1.86174 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95816 0.00002 0.00000 0.00003 0.00003 1.95818 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A17 1.85923 0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A21 1.91425 0.00000 0.00000 0.00000 0.00000 1.91425 A22 1.92952 -0.00001 0.00000 -0.00001 -0.00001 1.92951 A23 1.86907 0.00000 0.00000 0.00000 0.00000 1.86907 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90805 -0.00001 0.00000 -0.00001 -0.00001 1.90804 A26 1.92711 0.00001 0.00000 0.00001 0.00001 1.92712 A27 1.94388 0.00000 0.00000 0.00000 0.00000 1.94388 A28 1.92713 -0.00001 0.00000 -0.00002 -0.00002 1.92711 A29 1.88457 0.00001 0.00000 0.00001 0.00001 1.88457 A30 1.91475 0.00001 0.00000 0.00001 0.00001 1.91477 A31 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A32 1.88976 0.00000 0.00000 0.00000 0.00000 1.88976 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14495 0.00001 0.00000 0.00002 0.00002 2.14497 A41 2.15353 -0.00001 0.00000 -0.00001 -0.00001 2.15352 A42 1.92612 0.00002 0.00000 0.00002 0.00002 1.92613 A43 2.10978 0.00000 0.00000 0.00000 0.00000 2.10978 A44 2.24708 -0.00001 0.00000 -0.00001 -0.00001 2.24706 A45 1.99274 -0.00003 0.00000 -0.00003 -0.00003 1.99271 A46 2.08179 0.00001 0.00000 0.00001 0.00001 2.08180 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20863 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11357 A49 2.09064 0.00004 0.00000 0.00005 0.00005 2.09069 A50 2.07902 -0.00009 0.00000 -0.00010 -0.00010 2.07892 A51 2.10659 -0.00001 0.00000 -0.00002 -0.00002 2.10658 A52 2.10018 -0.00001 0.00000 -0.00002 -0.00002 2.10016 A53 2.07627 0.00003 0.00000 0.00003 0.00003 2.07630 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09519 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09350 0.00003 0.00000 0.00003 0.00003 2.09353 A59 2.09782 -0.00007 0.00000 -0.00008 -0.00008 2.09773 A60 2.08837 0.00009 0.00000 0.00011 0.00011 2.08848 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09502 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09968 A63 2.10634 -0.00001 0.00000 -0.00001 -0.00001 2.10632 A64 2.08509 -0.00001 0.00000 -0.00001 -0.00001 2.08508 A65 2.09174 0.00002 0.00000 0.00003 0.00003 2.09177 A66 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13991 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14103 0.00002 0.00000 0.00002 0.00002 3.14105 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14235 D1 0.00045 -0.00001 0.00000 -0.00001 -0.00001 0.00045 D2 3.12599 0.00003 0.00000 0.00003 0.00003 3.12601 D3 0.00783 0.00000 0.00000 0.00001 0.00001 0.00783 D4 -3.11372 0.00001 0.00000 0.00001 0.00001 -3.11371 D5 1.25126 -0.00001 0.00000 -0.00001 -0.00001 1.25125 D6 -0.86301 0.00000 0.00000 0.00000 0.00000 -0.86301 D7 -2.96321 -0.00001 0.00000 -0.00001 -0.00001 -2.96322 D8 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D9 3.08480 0.00001 0.00000 0.00001 0.00001 3.08481 D10 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D11 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D12 -3.07928 -0.00001 0.00000 -0.00001 -0.00001 -3.07929 D13 0.06940 -0.00001 0.00000 -0.00002 -0.00002 0.06938 D14 -1.58786 -0.00001 0.00000 -0.00001 -0.00001 -1.58787 D15 2.55364 -0.00001 0.00000 -0.00001 -0.00001 2.55363 D16 0.50941 -0.00001 0.00000 -0.00001 -0.00001 0.50940 D17 1.47776 0.00000 0.00000 0.00000 0.00000 1.47777 D18 -0.66392 0.00000 0.00000 0.00000 0.00000 -0.66392 D19 -2.70815 0.00000 0.00000 0.00000 0.00000 -2.70815 D20 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00276 D21 3.13188 0.00000 0.00000 0.00000 0.00000 3.13188 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13565 0.00000 0.00000 0.00000 0.00000 -3.13565 D24 0.00471 0.00000 0.00000 0.00000 0.00000 0.00471 D25 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D26 -0.00862 0.00001 0.00000 0.00001 0.00001 -0.00861 D27 -3.13406 -0.00003 0.00000 -0.00003 -0.00003 -3.13409 D28 0.01505 0.00000 0.00000 0.00000 0.00000 0.01505 D29 -3.13645 0.00001 0.00000 0.00001 0.00001 -3.13645 D30 0.94552 0.00000 0.00000 0.00000 0.00000 0.94553 D31 3.06836 0.00000 0.00000 0.00000 0.00000 3.06836 D32 -1.09891 0.00000 0.00000 0.00000 0.00000 -1.09891 D33 3.07073 0.00000 0.00000 0.00000 0.00000 3.07074 D34 -1.08961 0.00000 0.00000 0.00000 0.00000 -1.08962 D35 1.02630 0.00000 0.00000 0.00001 0.00001 1.02630 D36 -1.11719 0.00000 0.00000 0.00000 0.00000 -1.11718 D37 1.00565 0.00000 0.00000 0.00000 0.00000 1.00565 D38 3.12156 0.00000 0.00000 0.00000 0.00000 3.12157 D39 -1.03978 -0.00001 0.00000 -0.00001 -0.00001 -1.03979 D40 1.09208 0.00000 0.00000 0.00000 0.00000 1.09207 D41 -3.12812 -0.00001 0.00000 -0.00001 -0.00001 -3.12813 D42 3.12974 -0.00001 0.00000 -0.00001 -0.00001 3.12973 D43 -1.02159 0.00000 0.00000 0.00000 0.00000 -1.02159 D44 1.04140 -0.00001 0.00000 -0.00001 -0.00001 1.04139 D45 1.02533 -0.00001 0.00000 -0.00001 -0.00001 1.02533 D46 -3.12599 0.00000 0.00000 0.00000 0.00000 -3.12599 D47 -1.06301 -0.00001 0.00000 -0.00001 -0.00001 -1.06301 D48 -0.02799 -0.00002 0.00000 -0.00002 -0.00002 -0.02801 D49 -3.13817 -0.00001 0.00000 -0.00001 -0.00001 -3.13818 D50 2.04475 -0.00002 0.00000 -0.00002 -0.00002 2.04473 D51 -1.06543 -0.00001 0.00000 -0.00001 -0.00001 -1.06544 D52 -2.12972 -0.00002 0.00000 -0.00002 -0.00002 -2.12974 D53 1.04328 -0.00001 0.00000 -0.00001 -0.00001 1.04328 D54 1.00571 -0.00001 0.00000 -0.00001 -0.00001 1.00570 D55 3.10255 -0.00001 0.00000 -0.00001 -0.00001 3.10254 D56 -1.08948 -0.00001 0.00000 -0.00001 -0.00001 -1.08948 D57 -1.13329 0.00001 0.00000 0.00001 0.00001 -1.13328 D58 0.96355 0.00001 0.00000 0.00001 0.00001 0.96356 D59 3.05471 0.00001 0.00000 0.00001 0.00001 3.05472 D60 3.08334 0.00000 0.00000 0.00000 0.00000 3.08334 D61 -1.10301 0.00000 0.00000 0.00000 0.00000 -1.10301 D62 0.98815 0.00000 0.00000 0.00000 0.00000 0.98815 D63 2.37550 -0.00004 0.00000 -0.00004 -0.00004 2.37546 D64 -0.78370 0.00000 0.00000 0.00000 0.00000 -0.78370 D65 -1.75878 -0.00004 0.00000 -0.00004 -0.00004 -1.75882 D66 1.36520 0.00000 0.00000 -0.00001 -0.00001 1.36520 D67 0.31570 -0.00004 0.00000 -0.00004 -0.00004 0.31566 D68 -2.84350 0.00000 0.00000 0.00000 0.00000 -2.84351 D69 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01441 D70 3.13794 -0.00001 0.00000 -0.00001 -0.00001 3.13793 D71 3.10512 -0.00001 0.00000 -0.00001 -0.00001 3.10511 D72 -0.02571 -0.00002 0.00000 -0.00002 -0.00002 -0.02573 D73 2.84415 -0.00006 0.00000 -0.00007 -0.00007 2.84408 D74 -0.29572 -0.00006 0.00000 -0.00007 -0.00007 -0.29579 D75 -0.30870 -0.00005 0.00000 -0.00006 -0.00006 -0.30876 D76 2.83461 -0.00005 0.00000 -0.00005 -0.00005 2.83456 D77 3.13168 0.00001 0.00000 0.00001 0.00001 3.13169 D78 -0.02862 0.00000 0.00000 0.00001 0.00001 -0.02861 D79 -0.01162 0.00001 0.00000 0.00001 0.00001 -0.01161 D80 3.11127 0.00000 0.00000 0.00000 0.00000 3.11127 D81 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13551 D82 0.00006 -0.00001 0.00000 -0.00002 -0.00002 0.00004 D83 0.00777 0.00000 0.00000 0.00000 0.00000 0.00777 D84 -3.13985 -0.00001 0.00000 -0.00001 -0.00001 -3.13986 D85 0.00741 -0.00001 0.00000 -0.00001 -0.00001 0.00740 D86 3.13932 -0.00001 0.00000 -0.00001 -0.00001 3.13932 D87 -3.11573 0.00000 0.00000 0.00000 0.00000 -3.11574 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D90 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D91 0.00654 0.00000 0.00000 0.00000 0.00000 0.00654 D92 -3.13120 0.00000 0.00000 0.00000 0.00000 -3.13120 D93 3.14092 0.00001 0.00000 0.00001 0.00001 3.14092 D94 0.00186 0.00001 0.00000 0.00001 0.00001 0.00188 D95 -0.00453 0.00001 0.00000 0.00001 0.00001 -0.00452 D96 3.13960 0.00001 0.00000 0.00001 0.00001 3.13962 D97 0.00021 -0.00001 0.00000 -0.00001 -0.00001 0.00020 D98 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13532 D99 3.13926 -0.00001 0.00000 -0.00001 -0.00001 3.13924 D100 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D101 -3.11026 0.00001 0.00000 0.00002 0.00002 -3.11025 D102 0.02564 0.00001 0.00000 0.00001 0.00001 0.02564 D103 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D104 3.13750 -0.00001 0.00000 -0.00001 -0.00001 3.13749 D105 -0.02221 -0.00001 0.00000 -0.00001 -0.00001 -0.02223 D106 3.10907 -0.00001 0.00000 -0.00002 -0.00002 3.10906 D107 -3.13332 0.00000 0.00000 0.00000 0.00000 -3.13332 D108 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00204 D109 3.13968 -0.00001 0.00000 -0.00001 -0.00001 3.13968 D110 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D111 0.00382 0.00000 0.00000 0.00000 0.00000 0.00383 D112 -3.13598 0.00001 0.00000 0.00001 0.00001 -3.13598 D113 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14081 D114 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14035 0.00000 0.00000 0.00000 0.00000 -3.14035 D120 0.00026 0.00000 0.00000 0.00000 0.00000 0.00027 D121 3.13240 0.00000 0.00000 0.00000 0.00000 3.13240 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00824 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043386 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.033010 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.090477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994829 7.921510 6.672699 2 9 0 -2.009876 10.816598 2.839357 3 9 0 2.398806 9.469585 -0.010525 4 8 0 1.072372 8.392796 4.462904 5 7 0 1.122828 11.163168 5.087004 6 7 0 2.150375 10.896797 5.924695 7 7 0 2.717464 12.531838 4.468772 8 7 0 -0.510700 7.361571 6.486370 9 7 0 3.795662 4.287565 11.990878 10 6 0 3.077658 11.742197 5.515123 11 6 0 1.481514 12.133014 4.227483 12 6 0 -0.102375 10.395323 5.143356 13 6 0 -0.064908 9.169151 4.190026 14 6 0 -1.365669 8.319889 4.370553 15 6 0 -1.375533 7.104806 3.431777 16 6 0 -1.498674 7.859523 5.798759 17 6 0 -2.211019 7.231369 8.037137 18 6 0 -0.891305 7.007857 7.764439 19 6 0 2.998195 4.752764 11.273423 20 6 0 0.109801 6.432475 8.681908 21 6 0 -0.116707 6.386669 10.062837 22 6 0 0.824537 5.833615 10.916069 23 6 0 2.018106 5.323377 10.392944 24 6 0 2.260325 5.372106 9.016030 25 6 0 1.309580 5.923615 8.171361 26 6 0 0.058472 9.654075 2.748154 27 6 0 1.181316 9.326079 1.990534 28 6 0 1.303605 9.800881 0.694811 29 6 0 0.342517 10.603448 0.102789 30 6 0 -0.783368 10.936986 0.847322 31 6 0 -0.903915 10.461232 2.141638 32 1 0 4.046105 11.795515 5.991870 33 1 0 0.819538 12.512773 3.462596 34 1 0 0.912587 7.953993 5.317391 35 1 0 -2.220319 8.958094 4.135403 36 1 0 -2.760269 7.015368 8.941297 37 1 0 -1.026921 6.800669 10.482512 38 1 0 0.643484 5.803394 11.984302 39 1 0 3.186467 4.977824 8.613749 40 1 0 1.491502 5.957632 7.103749 41 1 0 1.955270 8.705466 2.421530 42 1 0 0.473068 10.957391 -0.912554 43 1 0 -1.567140 11.561739 0.436019 44 1 0 -0.940976 11.047512 4.897373 45 1 0 -0.210935 10.059774 6.175109 46 1 0 -0.495318 6.483994 3.611301 47 1 0 -2.271347 6.502481 3.599406 48 1 0 -1.368411 7.427505 2.388280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903690 0.000000 3 F 8.726586 5.419663 0.000000 4 O 4.652680 4.243934 4.788577 0.000000 5 N 5.475205 3.871157 5.520972 2.840248 0.000000 6 N 5.990406 5.180100 6.109459 3.093372 1.352233 7 N 7.664379 5.286283 5.435351 4.453991 2.190509 8 N 2.553263 5.242656 7.424189 2.768385 4.367926 9 N 9.359453 12.652386 13.146795 8.996645 10.103536 10 C 7.267237 5.822324 6.013184 4.043121 2.083248 11 C 6.614642 3.981162 5.088810 3.769888 1.344631 12 C 4.101820 3.020669 5.803050 2.419331 1.447026 13 C 4.037909 2.884664 4.879013 1.403779 2.488250 14 C 2.848288 2.998853 5.889559 2.440878 3.845797 15 C 3.713852 3.811923 5.629144 2.952012 5.044986 16 C 1.733809 4.214699 7.178470 2.946042 4.277024 17 C 1.718240 6.317535 9.540700 4.990462 5.939433 18 C 2.539975 6.325673 8.794032 4.083408 5.337790 19 C 8.192921 11.531883 12.244801 7.958756 9.103959 20 C 3.986587 7.605851 9.487991 4.750726 6.027356 21 C 4.704505 8.682570 10.830734 6.066111 7.007874 22 C 6.078902 9.904407 11.622781 6.946522 7.903867 23 C 6.761659 10.171371 11.205719 6.743969 7.940887 24 C 6.293434 9.275149 9.913990 5.591668 7.089961 25 C 4.976496 7.961805 8.983517 4.461589 6.082849 26 C 5.265594 2.374415 3.622362 2.357792 2.980005 27 C 6.429282 3.622962 2.346723 2.644901 3.600895 28 C 7.598928 4.075526 1.344143 4.029230 4.602158 29 C 7.841835 3.614968 2.350917 4.942699 5.075881 30 C 6.922331 2.342439 3.607686 4.794696 4.653992 31 C 5.599341 1.355082 4.064866 3.684075 3.643566 32 H 8.065122 6.897211 6.644718 4.770674 3.124771 33 H 6.777451 3.357234 4.880333 4.247205 2.133569 34 H 4.135917 4.782881 5.735203 0.973770 3.224296 35 H 2.848199 2.275535 6.227894 3.356878 4.116373 36 H 2.454109 7.228147 10.619527 6.053301 6.865731 37 H 4.432113 8.689747 11.356168 6.570965 7.263906 38 H 6.777674 10.761159 12.664833 7.966202 8.748124 39 H 7.116277 9.717864 9.755738 5.775894 7.413165 40 H 4.916278 7.352159 7.985606 3.616594 5.594710 41 H 6.571948 4.511523 2.587565 2.245992 3.719947 42 H 8.875750 4.501297 2.595321 5.985972 6.038148 43 H 7.361096 2.554856 4.506133 5.764115 5.387620 44 H 4.140287 2.330514 6.142593 3.360037 2.075723 45 H 3.545396 3.864740 6.739521 2.712442 2.044596 46 H 4.205492 4.654164 5.514284 2.612739 5.166310 47 H 3.461531 4.388354 6.606484 3.936924 5.954441 48 H 4.609286 3.478635 4.910833 3.345634 5.238755 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.460338 6.420545 0.000000 9 N 9.120718 11.212164 7.635043 0.000000 10 C 1.319964 1.359456 5.745391 9.900630 0.000000 11 C 2.203664 1.320929 5.642531 11.277263 2.087685 12 C 2.436565 3.601563 3.342763 9.969351 3.473455 13 C 3.301714 4.373437 2.956226 9.979338 4.272256 14 C 4.627999 5.867038 2.475082 10.048300 5.724106 15 C 5.746813 6.876093 3.185028 10.389240 6.758449 16 C 4.749364 6.432357 1.302635 8.895572 6.008196 17 C 6.076145 8.069581 2.304977 7.770345 7.394473 18 C 5.268808 7.375568 1.379650 6.872440 6.574653 19 C 8.190045 10.339055 6.483370 1.169233 9.056296 20 C 5.629950 7.858285 2.463459 5.397730 6.857831 21 C 6.527261 8.780044 3.727838 4.840476 7.717988 22 C 7.232390 9.487728 4.872344 3.517538 8.316135 23 C 7.144631 9.356645 5.080395 2.604997 8.131238 24 C 6.331718 8.494014 4.246849 3.518979 7.314536 25 C 5.521503 7.704538 2.867112 4.842104 6.636083 26 C 4.001353 4.279285 4.421967 11.322277 4.596939 27 C 4.345556 4.333394 5.189870 11.499058 4.675090 28 C 5.410151 4.868255 6.540954 12.814372 5.491027 29 C 6.103195 5.331123 7.210260 13.897527 6.170179 30 C 5.864144 5.283397 6.682575 13.760857 6.110995 31 C 4.881590 4.776751 5.351561 12.538250 5.373471 32 H 2.099047 2.151112 6.377214 9.613539 1.080750 33 H 3.231785 2.148227 6.119446 12.216503 3.147341 34 H 3.249775 4.993436 1.934740 8.141882 4.367737 35 H 5.105203 6.104464 3.316433 10.941405 6.141939 36 H 6.948367 8.968861 3.347699 7.727942 8.256087 37 H 6.902693 9.112177 4.068200 5.643418 8.120420 38 H 8.058059 10.298375 5.829864 3.497715 9.112895 39 H 6.583217 8.629248 4.886413 3.500368 7.441107 40 H 5.120511 7.187925 2.522105 5.655291 6.204902 41 H 4.136685 4.406048 4.940646 10.699408 4.477924 42 H 7.040242 6.039443 8.285035 14.900496 6.979602 43 H 6.662404 5.963390 7.440714 14.669289 6.885057 44 H 3.261067 3.971285 4.036856 10.883494 4.124758 45 H 2.517757 4.195021 2.732589 9.121096 3.752462 46 H 5.641305 6.901713 3.006061 9.667168 6.636219 47 H 6.653466 7.873828 3.488908 10.589205 7.728936 48 H 6.076518 6.861271 4.187405 11.346222 6.939830 11 12 13 14 15 11 C 0.000000 12 C 2.523312 0.000000 13 C 3.343248 1.553621 0.000000 14 C 4.760971 2.549620 1.563910 0.000000 15 C 5.837701 3.921471 2.560117 1.535521 0.000000 16 C 5.441797 2.968078 2.521673 1.506454 2.487442 17 C 7.223184 4.778174 4.812594 3.917057 4.682243 18 C 6.663900 4.355159 4.257999 3.669457 4.360715 19 C 10.315701 8.889866 8.891658 8.911639 9.281864 20 C 7.363399 5.317004 5.262787 4.932254 5.497465 21 C 8.344228 6.345928 6.498831 6.139979 6.787585 22 C 9.211472 7.415696 7.560196 7.336371 7.903850 23 C 9.201739 7.601266 7.589804 7.529822 7.946578 24 C 8.321454 6.768505 6.566169 6.589212 6.885171 25 C 7.358015 5.581989 5.317307 5.229267 5.573930 26 C 3.218478 2.512432 1.526227 2.537796 3.003745 27 C 3.601798 3.568114 2.532877 3.628228 3.680858 28 C 4.236776 4.703158 3.806368 4.778016 4.683757 29 C 4.544226 5.064441 4.350713 5.132869 5.125852 30 C 4.240951 4.383271 3.849038 4.427350 4.660009 31 C 3.582719 3.107591 2.563064 3.125160 3.626635 32 H 3.131149 4.459866 5.200467 6.632944 7.612554 33 H 1.080500 2.856304 3.534290 4.814539 5.836557 34 H 4.356122 2.649628 1.924333 2.494159 3.084177 35 H 4.877721 2.750869 2.166408 1.092258 2.154862 36 H 8.148808 5.736972 5.871825 4.953624 5.681575 37 H 8.593692 6.502531 6.791948 6.307046 7.065896 38 H 10.046623 8.272887 8.519441 8.266718 8.883455 39 H 8.564049 7.225608 6.907097 7.063714 7.224176 40 H 6.812367 5.106533 4.607174 4.605871 4.797840 41 H 3.903075 3.807605 2.724647 3.869883 3.831052 42 H 5.368337 6.109100 5.433557 6.184544 6.093681 43 H 4.898556 5.066072 4.698270 5.102033 5.373597 44 H 2.737796 1.090463 2.189994 2.810308 4.228681 45 H 3.309978 1.090363 2.180617 2.759898 4.196903 46 H 6.016559 4.219016 2.780332 2.168982 1.091976 47 H 6.795686 4.716189 3.511173 2.172071 1.092418 48 H 5.800565 4.242786 2.824666 2.173882 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431532 0.000000 18 C 2.226685 1.366004 0.000000 19 C 7.736002 6.614600 5.703212 0.000000 20 C 3.596693 2.537748 1.474798 4.228498 0.000000 21 C 4.718208 3.033664 2.503699 3.719917 1.400132 22 C 5.973982 4.410959 3.775676 2.453718 2.420941 23 C 6.317144 5.203436 4.267456 1.435764 2.792735 24 C 5.537882 4.940445 3.764961 2.454355 2.420903 25 C 4.154909 3.758038 2.486978 3.720901 1.399666 26 C 3.866693 6.244473 5.750449 10.263773 6.752094 27 C 4.882184 7.242732 6.558041 10.506583 7.368554 28 C 6.137746 8.536084 7.911906 11.843232 8.750145 29 C 6.585073 8.991404 8.552864 12.886667 9.542141 30 C 5.873600 8.213601 7.955892 12.698363 9.081251 31 C 4.527379 6.848171 6.598625 11.454368 7.748137 32 H 6.802492 8.010378 7.102232 8.865284 7.175862 33 H 5.699518 7.616031 7.192839 11.223783 8.044561 34 H 2.460654 4.204297 3.183904 7.076153 3.778817 35 H 2.119996 4.266754 4.328926 9.791272 5.699028 36 H 3.489952 1.079739 2.208637 6.611967 2.940128 37 H 4.825066 2.750900 2.729330 4.584868 2.160990 38 H 6.861300 5.076160 4.649038 2.674667 3.403875 39 H 6.178908 5.877397 4.633637 2.675810 3.403899 40 H 3.776419 4.025206 2.686495 4.594346 2.150619 41 H 4.904185 7.146046 6.287412 9.750259 6.911192 42 H 7.650247 10.059053 9.630708 13.905815 10.614167 43 H 6.516907 8.771755 8.654498 13.588736 9.854754 44 H 3.359583 5.102360 4.953923 9.787489 6.060149 45 H 2.577017 3.932857 3.507574 8.028429 4.420884 46 H 2.771963 4.805229 4.204735 8.597087 5.106847 47 H 2.697358 4.497597 4.416721 9.472071 5.613074 48 H 3.440200 5.714722 5.413577 10.255108 6.541021 21 22 23 24 25 21 C 0.000000 22 C 1.385573 0.000000 23 C 2.407693 1.399503 0.000000 24 C 2.788444 2.425825 1.398906 0.000000 25 C 2.413792 2.788689 2.407847 1.386197 0.000000 26 C 8.013190 9.049729 9.002106 7.903776 6.700207 27 C 8.688330 9.591130 9.344643 8.133619 7.056617 28 C 10.071446 10.974644 10.705715 9.474811 8.422115 29 C 10.825648 11.828384 11.686490 10.511460 9.377521 30 C 10.299298 11.402167 11.422774 10.342135 9.118985 31 C 8.942435 10.069410 10.149867 9.119697 7.864292 32 H 7.947162 8.376783 8.085221 7.320843 6.835055 33 H 9.053666 10.008268 10.057519 9.160001 8.113545 34 H 5.102471 5.987399 5.822676 4.707703 3.524938 35 H 6.794989 8.062936 8.386431 7.533657 6.160942 36 H 2.939649 4.259941 5.272853 5.283205 4.283503 37 H 1.084441 2.133321 3.385646 3.872641 3.401452 38 H 2.147121 1.083890 2.156948 3.407466 3.872552 39 H 3.872423 3.407604 2.156388 1.083987 2.147774 40 H 3.395086 3.872210 3.390929 2.142603 1.083536 41 H 8.249817 9.037880 8.659441 7.395389 6.419982 42 H 11.903720 12.895461 12.725704 11.531109 10.419029 43 H 11.025458 12.180434 12.284604 11.250672 9.994973 44 H 7.006061 8.156375 8.468954 7.708560 6.483697 45 H 5.349299 6.435007 6.722515 6.012669 4.837851 46 H 6.463369 7.451486 7.324959 6.167735 4.936176 47 H 6.814090 7.972794 8.120459 7.152175 5.836171 48 H 7.845312 8.948334 8.942622 7.830674 6.548079 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405852 1.385383 0.000000 29 C 2.824880 2.428752 1.385025 0.000000 30 C 2.442892 2.786025 2.381061 1.390393 0.000000 31 C 1.394831 2.378989 2.720756 2.393893 1.384243 32 H 5.568543 5.505981 6.289571 7.058248 7.108253 33 H 3.043321 3.528862 3.905037 3.893761 3.448489 34 H 3.196994 3.608714 4.993209 5.876790 5.635249 35 H 2.757126 4.038193 4.996599 5.053444 4.097844 36 H 7.298157 8.317968 9.606179 10.030993 9.208673 37 H 8.315065 9.130592 10.499129 11.138902 10.488343 38 H 10.023792 10.610089 11.994510 12.818013 12.345931 39 H 8.127538 8.172817 9.461323 10.591135 10.563551 40 H 5.889692 6.130874 7.475316 8.480401 8.313356 41 H 2.145782 1.081630 2.146196 3.402920 3.867551 42 H 3.907852 3.404513 2.147308 1.083162 2.162455 43 H 3.409951 3.868940 3.377687 2.162441 1.083413 44 H 2.749492 3.989632 4.924810 4.983230 4.054623 45 H 3.461386 4.470721 5.691619 6.121680 5.429779 46 H 3.331834 3.676335 4.769043 5.475539 5.248971 47 H 4.010640 4.741525 5.665368 5.989703 5.427051 48 H 2.668917 3.203731 3.954797 4.270522 3.877278 31 32 33 34 35 31 C 0.000000 32 H 6.411497 0.000000 33 H 2.987313 4.162021 0.000000 34 H 4.435237 5.003114 4.922540 0.000000 35 H 2.822666 7.124991 4.725372 3.495771 0.000000 36 H 7.845724 8.824719 8.547084 5.244386 5.211750 37 H 9.109612 8.417241 9.236707 5.636517 6.809146 38 H 10.998542 9.131954 10.847406 7.010364 8.930773 39 H 9.417388 7.354872 9.429326 4.989398 8.070407 40 H 7.116388 6.468628 7.528572 2.740743 5.620628 41 H 3.366896 5.164041 4.107224 3.168266 4.520700 42 H 3.386790 7.819215 4.656307 6.930064 6.060808 43 H 2.135444 7.901307 3.969996 6.556880 4.570674 44 H 2.817653 5.160273 2.702773 3.630698 2.565732 45 H 4.112211 4.600953 3.799579 2.536197 3.067853 46 H 4.259728 7.382675 6.172288 2.655906 3.061288 47 H 4.434711 8.581975 6.759874 3.898178 2.513948 48 H 3.078975 7.834689 5.639258 3.749644 2.474043 36 37 38 39 40 36 H 0.000000 37 H 2.329364 0.000000 38 H 4.723801 2.457678 0.000000 39 H 6.294644 4.956579 4.302204 0.000000 40 H 4.751100 4.297582 4.956080 2.472455 0.000000 41 H 8.221928 8.803474 10.079158 7.331763 5.448747 42 H 11.094701 12.221941 13.889623 11.570143 9.502416 43 H 9.717654 11.130663 13.092297 11.524756 9.231464 44 H 5.993441 7.016897 8.957447 8.227293 6.057386 45 H 4.839350 5.462721 7.252139 6.581453 4.537426 46 H 5.815601 6.899017 8.477455 6.391290 4.052370 47 H 5.388682 7.001048 8.904575 7.566766 5.170717 48 H 6.711867 8.125647 9.938264 8.093474 5.707475 41 42 43 44 45 41 H 0.000000 42 H 4.287681 0.000000 43 H 4.950547 2.519193 0.000000 44 H 4.472495 5.980208 4.534334 0.000000 45 H 4.540479 7.176946 6.085421 1.772342 0.000000 46 H 3.515092 6.435395 6.083972 4.762172 4.409103 47 H 4.909666 6.909111 6.008246 4.910388 4.851173 48 H 3.561059 5.171716 4.576320 4.425234 4.754857 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774340 1.771380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320331 0.0729907 0.0654891 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.1902539426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1478040682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000633 -0.000231 0.000348 Rot= 1.000000 0.000000 -0.000014 -0.000018 Ang= 0.00 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 4.22D-15 for 3136. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2412 614. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3136. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2903 1507. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438187 A.U. after 11 cycles NFock= 11 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 0.000013731 0.000034821 0.000030437 2 9 -0.000000307 -0.000000006 0.000001353 3 9 -0.000000970 0.000002412 0.000001287 4 8 -0.000015565 -0.000022125 -0.000002147 5 7 0.000022583 -0.000039448 -0.000036978 6 7 -0.000003603 0.000006708 0.000009336 7 7 -0.000001077 0.000001460 0.000002943 8 7 0.000012226 0.000023062 0.000011479 9 7 -0.015238921 0.008881423 -0.013705804 10 6 0.000000366 0.000000940 0.000002211 11 6 -0.000006948 0.000017200 0.000014525 12 6 -0.000002312 0.000022599 0.000009281 13 6 0.000002997 0.000036515 0.000011433 14 6 0.000007517 0.000049796 0.000006892 15 6 0.000010825 0.000001946 -0.000001381 16 6 -0.000005328 -0.000086124 -0.000024049 17 6 -0.000013860 -0.000006117 -0.000001302 18 6 0.000014779 0.000004162 -0.000005849 19 6 0.014942190 -0.008712076 0.013435405 20 6 -0.000036449 0.000010592 -0.000025898 21 6 0.000039033 -0.000004823 0.000071659 22 6 -0.000180109 0.000089233 0.000089578 23 6 0.000339973 -0.000204684 0.000309377 24 6 0.000053121 0.000019113 -0.000217960 25 6 0.000061359 -0.000045271 0.000016723 26 6 -0.000012414 -0.000034303 -0.000013040 27 6 0.000003779 0.000007892 0.000002791 28 6 0.000002197 0.000003321 0.000000767 29 6 -0.000002203 -0.000001151 -0.000000375 30 6 0.000006214 0.000011822 0.000005108 31 6 -0.000006060 -0.000008832 -0.000003479 32 1 0.000002096 -0.000002832 -0.000001323 33 1 0.000005081 -0.000007366 -0.000006435 34 1 0.000009274 0.000012297 0.000001498 35 1 -0.000012774 -0.000014097 0.000005582 36 1 -0.000004315 -0.000015529 -0.000003629 37 1 0.000006816 -0.000008828 0.000004946 38 1 0.000002032 0.000001891 -0.000007066 39 1 -0.000015971 -0.000018133 -0.000002181 40 1 -0.000000200 -0.000016169 0.000003459 41 1 0.000001527 0.000003587 0.000000931 42 1 0.000001087 0.000004261 0.000001814 43 1 -0.000001857 -0.000001408 -0.000000208 44 1 -0.000001649 -0.000000189 0.000006671 45 1 0.000005402 -0.000001692 0.000000599 46 1 -0.000001367 0.000001015 -0.000000468 47 1 -0.000001379 0.000001256 0.000000002 48 1 -0.000000565 0.000001881 0.000001487 ------------------------------------------------------------------- Cartesian Forces: Max 0.015238921 RMS 0.002607449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022337215 RMS 0.001385698 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312322 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27642 0.00001 0.00000 0.00002 0.00002 3.27645 R2 3.24700 -0.00002 0.00000 -0.00004 -0.00004 3.24696 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R6 1.84016 -0.00001 0.00000 -0.00001 -0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46162 -0.00001 0.00000 -0.00002 -0.00002 2.46160 R14 2.60716 -0.00001 0.00000 -0.00002 -0.00002 2.60715 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95536 0.00000 0.00000 0.00001 0.00001 2.95537 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06407 0.00000 0.00000 0.00000 0.00000 2.06407 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 0.00000 0.00000 0.00000 0.00000 2.58138 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78696 -0.00003 0.00000 -0.00007 -0.00007 2.78689 R32 2.71320 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64587 0.00006 0.00000 0.00013 0.00013 2.64600 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61835 -0.00008 0.00000 -0.00017 -0.00017 2.61818 R36 2.04930 -0.00001 0.00000 -0.00001 -0.00001 2.04928 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64355 0.00016 0.00000 0.00035 0.00035 2.64390 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04759 0.00000 0.00000 -0.00001 -0.00001 2.04758 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56306 0.00000 0.00000 0.00001 0.00001 1.56307 A2 1.86174 0.00001 0.00000 0.00001 0.00001 1.86175 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95818 -0.00001 0.00000 -0.00003 -0.00003 1.95815 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A17 1.85923 0.00000 0.00000 0.00000 0.00000 1.85922 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A21 1.91425 0.00000 0.00000 0.00000 0.00000 1.91425 A22 1.92951 0.00000 0.00000 0.00000 0.00000 1.92952 A23 1.86907 0.00000 0.00000 0.00000 0.00000 1.86907 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A26 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A27 1.94388 0.00000 0.00000 0.00000 0.00000 1.94387 A28 1.92711 0.00000 0.00000 0.00001 0.00001 1.92712 A29 1.88457 0.00000 0.00000 0.00000 0.00000 1.88457 A30 1.91477 0.00000 0.00000 0.00000 0.00000 1.91476 A31 1.90257 0.00000 0.00000 0.00001 0.00001 1.90257 A32 1.88976 0.00000 0.00000 -0.00001 -0.00001 1.88975 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14497 -0.00001 0.00000 -0.00001 -0.00001 2.14495 A41 2.15352 0.00001 0.00000 0.00001 0.00001 2.15353 A42 1.92613 -0.00001 0.00000 -0.00002 -0.00002 1.92611 A43 2.10978 0.00001 0.00000 0.00001 0.00001 2.10979 A44 2.24706 0.00000 0.00000 0.00001 0.00001 2.24707 A45 1.99271 0.00002 0.00000 0.00004 0.00004 1.99275 A46 2.08180 -0.00001 0.00000 -0.00001 -0.00001 2.08179 A47 2.20863 -0.00001 0.00000 -0.00002 -0.00002 2.20860 A48 2.11357 -0.00002 0.00000 -0.00005 -0.00005 2.11352 A49 2.09069 -0.00002 0.00000 -0.00006 -0.00006 2.09064 A50 2.07892 0.00005 0.00000 0.00011 0.00011 2.07903 A51 2.10658 0.00001 0.00000 0.00001 0.00001 2.10659 A52 2.10016 0.00001 0.00000 0.00001 0.00001 2.10017 A53 2.07630 -0.00001 0.00000 -0.00003 -0.00003 2.07627 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09519 0.00002 0.00000 0.00006 0.00006 2.09525 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09353 -0.00002 0.00000 -0.00003 -0.00003 2.09350 A59 2.09773 0.00004 0.00000 0.00009 0.00009 2.09782 A60 2.08848 -0.00005 0.00000 -0.00011 -0.00011 2.08837 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10632 0.00001 0.00000 0.00001 0.00001 2.10634 A64 2.08508 0.00001 0.00000 0.00001 0.00001 2.08509 A65 2.09177 -0.00001 0.00000 -0.00002 -0.00002 2.09174 A66 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A67 2.13991 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14105 -0.00001 0.00000 -0.00002 -0.00002 3.14103 A85 3.14235 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00045 0.00000 0.00000 -0.00001 -0.00001 0.00044 D2 3.12601 0.00002 0.00000 0.00006 0.00006 3.12607 D3 0.00783 0.00000 0.00000 0.00000 0.00000 0.00783 D4 -3.11371 0.00001 0.00000 0.00002 0.00002 -3.11369 D5 1.25125 -0.00001 0.00000 -0.00002 -0.00002 1.25123 D6 -0.86301 -0.00001 0.00000 -0.00002 -0.00002 -0.86303 D7 -2.96322 -0.00001 0.00000 -0.00002 -0.00002 -2.96324 D8 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D9 3.08481 0.00001 0.00000 0.00002 0.00002 3.08483 D10 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00681 D11 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14133 D12 -3.07929 -0.00001 0.00000 -0.00002 -0.00002 -3.07931 D13 0.06938 -0.00001 0.00000 -0.00003 -0.00003 0.06935 D14 -1.58787 -0.00001 0.00000 -0.00002 -0.00002 -1.58789 D15 2.55363 -0.00001 0.00000 -0.00002 -0.00002 2.55361 D16 0.50940 -0.00001 0.00000 -0.00002 -0.00002 0.50938 D17 1.47777 0.00000 0.00000 0.00001 0.00001 1.47777 D18 -0.66392 0.00000 0.00000 0.00001 0.00001 -0.66391 D19 -2.70815 0.00000 0.00000 0.00001 0.00001 -2.70814 D20 -0.00276 0.00000 0.00000 0.00000 0.00000 -0.00276 D21 3.13188 0.00000 0.00000 0.00000 0.00000 3.13189 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13565 0.00000 0.00000 0.00000 0.00000 -3.13565 D24 0.00471 0.00000 0.00000 0.00000 0.00000 0.00471 D25 3.13889 0.00000 0.00000 0.00001 0.00001 3.13889 D26 -0.00861 0.00000 0.00000 0.00001 0.00001 -0.00861 D27 -3.13409 -0.00002 0.00000 -0.00005 -0.00005 -3.13415 D28 0.01505 0.00000 0.00000 0.00000 0.00000 0.01504 D29 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13644 D30 0.94553 0.00000 0.00000 0.00000 0.00000 0.94552 D31 3.06836 0.00000 0.00000 0.00000 0.00000 3.06836 D32 -1.09891 0.00000 0.00000 0.00000 0.00000 -1.09891 D33 3.07074 0.00000 0.00000 0.00000 0.00000 3.07074 D34 -1.08962 0.00000 0.00000 0.00001 0.00001 -1.08961 D35 1.02630 0.00000 0.00000 0.00001 0.00001 1.02631 D36 -1.11718 0.00000 0.00000 0.00000 0.00000 -1.11718 D37 1.00565 0.00000 0.00000 0.00001 0.00001 1.00566 D38 3.12157 0.00000 0.00000 0.00000 0.00000 3.12157 D39 -1.03979 0.00000 0.00000 -0.00001 -0.00001 -1.03980 D40 1.09207 0.00000 0.00000 -0.00001 -0.00001 1.09207 D41 -3.12813 0.00000 0.00000 -0.00001 -0.00001 -3.12814 D42 3.12973 -0.00001 0.00000 -0.00001 -0.00001 3.12972 D43 -1.02159 0.00000 0.00000 -0.00001 -0.00001 -1.02160 D44 1.04139 -0.00001 0.00000 -0.00002 -0.00002 1.04137 D45 1.02533 0.00000 0.00000 -0.00001 -0.00001 1.02532 D46 -3.12599 0.00000 0.00000 -0.00001 -0.00001 -3.12600 D47 -1.06301 -0.00001 0.00000 -0.00001 -0.00001 -1.06302 D48 -0.02801 -0.00002 0.00000 -0.00004 -0.00004 -0.02806 D49 -3.13818 -0.00001 0.00000 -0.00002 -0.00002 -3.13819 D50 2.04473 -0.00002 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D87 -3.11574 0.00000 0.00000 -0.00001 -0.00001 -3.11575 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13848 0.00001 0.00000 0.00002 0.00002 3.13850 D90 0.00074 0.00000 0.00000 0.00001 0.00001 0.00075 D91 0.00654 0.00000 0.00000 0.00001 0.00001 0.00655 D92 -3.13120 0.00000 0.00000 0.00000 0.00000 -3.13120 D93 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D94 0.00188 0.00001 0.00000 0.00002 0.00002 0.00189 D95 -0.00452 0.00000 0.00000 0.00001 0.00001 -0.00451 D96 3.13962 0.00001 0.00000 0.00003 0.00003 3.13964 D97 0.00020 -0.00001 0.00000 -0.00002 -0.00002 0.00018 D98 -3.13532 0.00001 0.00000 0.00001 0.00001 -3.13531 D99 3.13924 -0.00001 0.00000 -0.00003 -0.00003 3.13921 D100 0.00372 0.00000 0.00000 -0.00001 -0.00001 0.00371 D101 -3.11025 0.00001 0.00000 0.00003 0.00003 -3.11022 D102 0.02564 0.00001 0.00000 0.00001 0.00001 0.02566 D103 0.00160 0.00000 0.00000 0.00001 0.00001 0.00161 D104 3.13749 -0.00001 0.00000 -0.00001 -0.00001 3.13748 D105 -0.02223 -0.00001 0.00000 -0.00002 -0.00002 -0.02225 D106 3.10906 -0.00001 0.00000 -0.00003 -0.00003 3.10903 D107 -3.13332 0.00000 0.00000 0.00000 0.00000 -3.13332 D108 -0.00204 0.00000 0.00000 -0.00001 -0.00001 -0.00204 D109 3.13968 -0.00001 0.00000 -0.00001 -0.00001 3.13967 D110 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D111 0.00383 0.00000 0.00000 0.00001 0.00001 0.00384 D112 -3.13598 0.00001 0.00000 0.00001 0.00001 -3.13596 D113 -3.14081 0.00000 0.00000 0.00001 0.00001 -3.14081 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13996 0.00000 0.00000 0.00000 0.00000 3.13995 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14035 0.00000 0.00000 0.00001 0.00001 -3.14034 D120 0.00027 0.00000 0.00000 0.00001 0.00001 0.00027 D121 3.13240 0.00000 0.00000 -0.00001 -0.00001 3.13239 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00824 0.00000 0.00000 -0.00001 -0.00001 -0.00824 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022337 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032898 0.000006 NO RMS Displacement 0.003123 0.000004 NO Predicted change in Energy=-6.456990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994238 7.921085 6.673336 2 9 0 -2.009856 10.816117 2.839915 3 9 0 2.398790 9.469678 -0.010291 4 8 0 1.072756 8.392610 4.463188 5 7 0 1.123039 11.162981 5.087301 6 7 0 2.150668 10.896702 5.924923 7 7 0 2.717504 12.531801 4.468968 8 7 0 -0.510109 7.361197 6.486779 9 7 0 3.778253 4.298239 11.974422 10 6 0 3.077844 11.742188 5.515290 11 6 0 1.481575 12.132866 4.227761 12 6 0 -0.102096 10.395039 5.143755 13 6 0 -0.064612 9.168875 4.190414 14 6 0 -1.365295 8.319507 4.371044 15 6 0 -1.375143 7.104439 3.432249 16 6 0 -1.498153 7.859103 5.799254 17 6 0 -2.210310 7.231001 8.037708 18 6 0 -0.890617 7.007516 7.764877 19 6 0 2.998790 4.752882 11.273231 20 6 0 0.110553 6.432202 8.682257 21 6 0 -0.115859 6.386580 10.063279 22 6 0 0.825362 5.833644 10.916466 23 6 0 2.018975 5.323242 10.393123 24 6 0 2.261103 5.371783 9.015998 25 6 0 1.310283 5.923230 8.171517 26 6 0 0.058610 9.653821 2.748537 27 6 0 1.181439 9.325967 1.990835 28 6 0 1.303595 9.800824 0.695121 29 6 0 0.342381 10.603306 0.103185 30 6 0 -0.783493 10.936697 0.847799 31 6 0 -0.903905 10.460889 2.142109 32 1 0 4.046320 11.795593 5.991968 33 1 0 0.819513 12.512564 3.462919 34 1 0 0.913099 7.953798 5.317687 35 1 0 -2.220014 8.957653 4.135983 36 1 0 -2.759474 7.014995 8.941922 37 1 0 -1.026010 6.800667 10.482984 38 1 0 0.644434 5.803557 11.984716 39 1 0 3.187153 4.977397 8.613629 40 1 0 1.492021 5.957128 7.103875 41 1 0 1.955494 8.705435 2.421767 42 1 0 0.472831 10.957300 -0.912153 43 1 0 -1.567360 11.561376 0.436566 44 1 0 -0.940773 11.047161 4.897848 45 1 0 -0.210538 10.059479 6.175517 46 1 0 -0.494866 6.483694 3.611687 47 1 0 -2.270896 6.502041 3.599939 48 1 0 -1.368133 7.427161 2.388759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903604 0.000000 3 F 8.726613 5.419662 0.000000 4 O 4.652691 4.243925 4.788576 0.000000 5 N 5.475159 3.871188 5.520893 2.840247 0.000000 6 N 5.990365 5.180129 6.109396 3.093387 1.352233 7 N 7.664329 5.286334 5.435249 4.454002 2.190508 8 N 2.553268 5.242645 7.424237 2.768428 4.367982 9 N 9.332372 12.626328 13.125549 8.972303 10.080043 10 C 7.267192 5.822365 6.013107 4.043140 2.083247 11 C 6.614593 3.981211 5.088707 3.769891 1.344632 12 C 4.101774 3.020684 5.803009 2.419333 1.447024 13 C 4.037894 2.884654 4.879012 1.403780 2.488248 14 C 2.848288 2.998812 5.889595 2.440886 3.845800 15 C 3.713897 3.811859 5.629210 2.952021 5.044985 16 C 1.733821 4.214672 7.178504 2.946060 4.277047 17 C 1.718218 6.317460 9.540743 4.990496 5.939409 18 C 2.539939 6.325613 8.794070 4.083438 5.337800 19 C 8.192248 11.531269 12.244429 7.958261 9.103490 20 C 3.986511 7.605775 9.488029 4.750746 6.027363 21 C 4.704411 8.682454 10.830778 6.066134 7.007797 22 C 6.078726 9.904250 11.622841 6.946532 7.903771 23 C 6.761502 10.171239 11.205722 6.743922 7.940843 24 C 6.293300 9.275014 9.913910 5.591570 7.089980 25 C 4.976432 7.961761 8.983547 4.461610 6.082963 26 C 5.265577 2.374413 3.622359 2.357789 2.979999 27 C 6.429292 3.622962 2.346722 2.644900 3.600852 28 C 7.598937 4.075526 1.344142 4.029228 4.602099 29 C 7.841825 3.614969 2.350916 4.942696 5.075832 30 C 6.922296 2.342441 3.607685 4.794692 4.653971 31 C 5.599296 1.355083 4.064864 3.684070 3.643569 32 H 8.065081 6.897252 6.644648 4.770697 3.124770 33 H 6.777400 3.357291 4.880211 4.247199 2.133570 34 H 4.135957 4.782875 5.735200 0.973763 3.224284 35 H 2.848167 2.275489 6.227930 3.356883 4.116368 36 H 2.454098 7.228067 10.619570 6.053335 6.865697 37 H 4.432005 8.689551 11.356130 6.570924 7.263717 38 H 6.777508 10.760967 12.664849 7.966181 8.747961 39 H 7.116153 9.717784 9.755721 5.775856 7.413298 40 H 4.916199 7.352161 7.985712 3.616709 5.594964 41 H 6.571978 4.511522 2.587564 2.245993 3.719891 42 H 8.875743 4.501298 2.595320 5.985969 6.038090 43 H 7.361046 2.554858 4.506132 5.764111 5.387607 44 H 4.140221 2.330538 6.142553 3.360040 2.075723 45 H 3.545354 3.864749 6.739486 2.712446 2.044592 46 H 4.205551 4.654108 5.514351 2.612748 5.166312 47 H 3.461601 4.388283 6.606557 3.936935 5.954444 48 H 4.609315 3.478559 4.910909 3.345636 5.238742 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.460404 6.420606 0.000000 9 N 9.098637 11.191451 7.608284 0.000000 10 C 1.319963 1.359457 5.745457 9.880453 0.000000 11 C 2.203666 1.320928 5.642587 11.254637 2.087686 12 C 2.436562 3.601560 3.342811 9.944149 3.473452 13 C 3.301722 4.373446 2.956257 9.953968 4.272267 14 C 4.628009 5.867048 2.475083 10.021878 5.724118 15 C 5.746827 6.876104 3.185022 10.363444 6.758467 16 C 4.749389 6.432381 1.302625 8.868648 6.008222 17 C 6.076130 8.069556 2.304998 7.743493 7.394456 18 C 5.268834 7.375587 1.379642 6.845349 6.574682 19 C 8.189642 10.338699 6.482731 1.142774 9.055967 20 C 5.629985 7.858315 2.463408 5.370677 6.857876 21 C 6.527199 8.779977 3.727823 4.814327 7.717933 22 C 7.232323 9.487663 4.872272 3.492321 8.316086 23 C 7.144621 9.356649 5.080261 2.578022 8.131257 24 C 6.331799 8.494095 4.246686 3.493782 7.314650 25 C 5.521671 7.704697 2.867040 4.815969 6.636271 26 C 4.001360 4.279295 4.421992 11.297564 4.596953 27 C 4.345533 4.333360 5.189910 11.475779 4.675068 28 C 5.410111 4.868192 6.540994 12.791599 5.490982 29 C 6.103164 5.331074 7.210289 13.873909 6.170144 30 C 5.864135 5.283389 6.682591 13.736098 6.110991 31 C 4.881601 4.776772 5.351572 12.513003 5.373491 32 H 2.099047 2.151112 6.377283 9.595412 1.080750 33 H 3.231787 2.148226 6.119494 12.193235 3.147342 34 H 3.249768 4.993427 1.934806 8.116917 4.367730 35 H 5.105201 6.104465 3.316426 10.914690 6.141940 36 H 6.948340 8.968821 3.347720 7.701863 8.256055 37 H 6.902514 9.111980 4.068169 5.618494 8.120236 38 H 8.057913 10.298222 5.829797 3.476624 9.112756 39 H 6.583434 8.629472 4.886281 3.479308 7.441374 40 H 5.120853 7.188245 2.522051 5.630364 6.205269 41 H 4.136647 4.405992 4.940698 10.677033 4.477882 42 H 7.040200 6.039376 8.285065 14.877255 6.979553 43 H 6.662401 5.963392 7.440723 14.644141 6.885060 44 H 3.261062 3.971282 4.036892 10.857949 4.124752 45 H 2.517744 4.195011 2.732645 9.095584 3.752449 46 H 5.641325 6.901728 3.006060 9.642152 6.636243 47 H 6.653482 7.873840 3.488892 10.563187 7.728954 48 H 6.076523 6.861272 4.187401 11.320794 6.939839 11 12 13 14 15 11 C 0.000000 12 C 2.523312 0.000000 13 C 3.343252 1.553622 0.000000 14 C 4.760977 2.549625 1.563915 0.000000 15 C 5.837701 3.921473 2.560117 1.535520 0.000000 16 C 5.441821 2.968101 2.521687 1.506455 2.487441 17 C 7.223157 4.778145 4.812592 3.917055 4.682284 18 C 6.663910 4.355153 4.257997 3.669433 4.360714 19 C 10.315268 8.889314 8.891103 8.911018 9.281278 20 C 7.363411 5.316982 5.262767 4.932201 5.497435 21 C 8.344151 6.345837 6.498794 6.139938 6.787612 22 C 9.211383 7.415571 7.560131 7.336283 7.903838 23 C 9.201710 7.601180 7.589718 7.529696 7.946476 24 C 8.321486 6.768463 6.566058 6.589040 6.884958 25 C 7.358134 5.582046 5.317304 5.229192 5.573816 26 C 3.218478 2.512429 1.526226 2.537799 3.003740 27 C 3.601750 3.568092 2.532878 3.628252 3.680893 28 C 4.236702 4.703127 3.806366 4.778042 4.683801 29 C 4.544166 5.064413 4.350710 5.132885 5.125877 30 C 4.240931 4.383255 3.849034 4.427350 4.660003 31 C 3.582732 3.107590 2.563059 3.125148 3.626607 32 H 3.131149 4.459863 5.200481 6.632959 7.612578 33 H 1.080500 2.856306 3.534287 4.814541 5.836546 34 H 4.356112 2.649629 1.924337 2.494184 3.084208 35 H 4.877721 2.750865 2.166410 1.092258 2.154866 36 H 8.148768 5.736936 5.871823 4.953626 5.681626 37 H 8.593494 6.502345 6.791842 6.306964 7.065906 38 H 10.046458 8.272712 8.519346 8.266621 8.883450 39 H 8.564202 7.225651 6.907046 7.063569 7.223957 40 H 6.812627 5.106695 4.607242 4.605807 4.797686 41 H 3.903012 3.807579 2.724650 3.869918 3.831110 42 H 5.368262 6.109067 5.433553 6.184564 6.093715 43 H 4.898548 5.066060 4.698265 5.102025 5.373579 44 H 2.737799 1.090463 2.189995 2.810309 4.228677 45 H 3.309975 1.090364 2.180619 2.759907 4.196913 46 H 6.016562 4.219019 2.780331 2.168982 1.091976 47 H 6.795689 4.716195 3.511176 2.172073 1.092418 48 H 5.800554 4.242777 2.824659 2.173878 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431534 0.000000 18 C 2.226651 1.366005 0.000000 19 C 7.735343 6.613955 5.702580 0.000000 20 C 3.596622 2.537701 1.474760 4.227904 0.000000 21 C 4.718153 3.033596 2.503690 3.719407 1.400201 22 C 5.973865 4.410800 3.775590 2.453388 2.420932 23 C 6.316994 5.203304 4.267340 1.435248 2.792656 24 C 5.537709 4.940372 3.764874 2.454041 2.420896 25 C 4.154822 3.758023 2.486965 3.720403 1.399736 26 C 3.866703 6.244468 5.750445 10.263248 6.752078 27 C 4.882208 7.242756 6.558063 10.506128 7.368569 28 C 6.137772 8.536106 7.911926 11.842796 8.750161 29 C 6.585090 8.991403 8.552865 12.886189 9.542135 30 C 5.873604 8.213573 7.955872 12.697829 9.081219 31 C 4.527376 6.848136 6.598597 11.453810 7.748096 32 H 6.802519 8.010366 7.102269 8.865034 7.175924 33 H 5.699538 7.615999 7.192839 11.223319 8.044559 34 H 2.460693 4.204359 3.183957 7.075625 3.778845 35 H 2.119991 4.266717 4.328879 9.790623 5.698952 36 H 3.489959 1.079742 2.208646 6.611335 2.940089 37 H 4.824990 2.750840 2.729326 4.584422 2.161054 38 H 6.861188 5.076025 4.648973 2.674532 3.403888 39 H 6.178756 5.877331 4.633571 2.675700 3.403915 40 H 3.776333 4.025177 2.686486 4.593919 2.150684 41 H 4.904220 7.146095 6.287456 9.749849 6.911233 42 H 7.650267 10.059054 9.630712 13.905353 10.614164 43 H 6.516904 8.771710 8.654465 13.588179 9.854707 44 H 3.359601 5.102306 4.953897 9.786910 6.060106 45 H 2.577048 3.932827 3.507570 8.027854 4.420858 46 H 2.771964 4.805298 4.204759 8.596545 5.106846 47 H 2.697357 4.497649 4.416716 9.471460 5.613033 48 H 3.440197 5.714751 5.413573 10.254542 6.540993 21 22 23 24 25 21 C 0.000000 22 C 1.385483 0.000000 23 C 2.407696 1.399682 0.000000 24 C 2.788648 2.426200 1.399090 0.000000 25 C 2.413988 2.788892 2.407855 1.386111 0.000000 26 C 8.013160 9.049680 9.002035 7.903663 6.700201 27 C 8.688344 9.591141 9.344609 8.133521 7.056631 28 C 10.071459 10.974658 10.705688 9.474715 8.422130 29 C 10.825628 11.828355 11.686439 10.511354 9.377522 30 C 10.299241 11.402088 11.422693 10.342017 9.118968 31 C 8.942368 10.069315 10.149772 9.119575 7.864270 32 H 7.947120 8.376758 8.085271 7.321003 6.835275 33 H 9.053582 10.008165 10.057474 9.160002 8.113635 34 H 5.102506 5.987410 5.822614 4.707592 3.524955 35 H 6.794903 8.062796 8.386284 7.533486 6.160864 36 H 2.939565 4.259749 5.272721 5.283164 4.283502 37 H 1.084433 2.133218 3.385675 3.872837 3.401623 38 H 2.147064 1.083882 2.157136 3.407834 3.872747 39 H 3.872618 3.407972 2.156582 1.083979 2.147721 40 H 3.395258 3.872407 3.390965 2.142506 1.083530 41 H 8.249866 9.037936 8.659432 7.395304 6.420014 42 H 11.903702 12.895439 12.725660 11.531006 10.419032 43 H 11.025378 12.180326 12.284508 11.250549 9.994948 44 H 7.005938 8.156210 8.468849 7.708508 6.483736 45 H 5.349191 6.434856 6.722416 6.012640 4.837920 46 H 6.463445 7.451534 7.324884 6.167519 4.936064 47 H 6.814123 7.972775 8.120339 7.151937 5.836025 48 H 7.845333 8.948324 8.942529 7.830469 6.547978 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824878 2.428752 1.385025 0.000000 30 C 2.442891 2.786026 2.381061 1.390393 0.000000 31 C 1.394830 2.378990 2.720756 2.393892 1.384243 32 H 5.568560 5.505966 6.289534 7.058220 7.108254 33 H 3.043309 3.528799 3.904942 3.893678 3.448454 34 H 3.196992 3.608711 4.993206 5.876788 5.635247 35 H 2.757133 4.038217 4.996628 5.053464 4.097848 36 H 7.298151 8.317992 9.606201 10.030989 9.208641 37 H 8.314959 9.130529 10.499060 11.138796 10.488200 38 H 10.023708 10.610061 11.994482 12.817941 12.345810 39 H 8.127485 8.172780 9.461290 10.591091 10.563493 40 H 5.889751 6.130963 7.475402 8.480465 8.313396 41 H 2.145783 1.081630 2.146196 3.402921 3.867552 42 H 3.907850 3.404513 2.147308 1.083162 2.162454 43 H 3.409950 3.868941 3.377688 2.162441 1.083413 44 H 2.749490 3.989613 4.924779 4.983199 4.054606 45 H 3.461385 4.470705 5.691593 6.121656 5.429766 46 H 3.331826 3.676367 4.769085 5.475561 5.248964 47 H 4.010636 4.741560 5.665415 5.989731 5.427045 48 H 2.668904 3.203767 3.954847 4.270550 3.877267 31 32 33 34 35 31 C 0.000000 32 H 6.411519 0.000000 33 H 2.987320 4.162021 0.000000 34 H 4.435235 5.003110 4.922527 0.000000 35 H 2.822658 7.124993 4.725371 3.495789 0.000000 36 H 7.845686 8.824691 8.547040 5.244447 5.211716 37 H 9.109464 8.417068 9.236505 5.636501 6.809012 38 H 10.998410 9.131832 10.847233 7.010349 8.930621 39 H 9.417325 7.355206 9.429436 4.989340 8.070266 40 H 7.116421 6.469038 7.528783 2.740859 5.620563 41 H 3.366896 5.164007 4.107151 3.168264 4.520732 42 H 3.386789 7.819172 4.656210 6.930062 6.060832 43 H 2.135444 7.901313 3.969979 6.556877 4.570670 44 H 2.817653 5.160266 2.702782 3.630702 2.565724 45 H 4.112209 4.600937 3.799582 2.536203 3.067851 46 H 4.259701 7.382708 6.172277 2.655938 3.061290 47 H 4.434683 8.581999 6.759866 3.898215 2.513953 48 H 3.078936 7.834706 5.639232 3.749665 2.474045 36 37 38 39 40 36 H 0.000000 37 H 2.329314 0.000000 38 H 4.723639 2.457603 0.000000 39 H 6.294597 4.956768 4.302580 0.000000 40 H 4.751074 4.297722 4.956269 2.472388 0.000000 41 H 8.221979 8.803449 10.079175 7.331739 5.448865 42 H 11.094699 12.221835 13.889555 11.570103 9.502482 43 H 9.717603 11.130495 13.092146 11.524692 9.231490 44 H 5.993378 7.016674 8.957230 8.227322 6.057514 45 H 4.839313 5.462520 7.251941 6.581508 4.537603 46 H 5.815681 6.899080 8.477512 6.391058 4.052205 47 H 5.388749 7.001087 8.904578 7.566500 5.170497 48 H 6.711905 8.125640 9.938255 8.093268 5.707346 41 42 43 44 45 41 H 0.000000 42 H 4.287681 0.000000 43 H 4.950548 2.519193 0.000000 44 H 4.472473 5.980172 4.534321 0.000000 45 H 4.540459 7.176917 6.085410 1.772342 0.000000 46 H 3.515154 6.435426 6.083954 4.762171 4.409116 47 H 4.909726 6.909149 6.008225 4.910388 4.851189 48 H 3.561119 5.171754 4.576296 4.425219 4.754856 46 47 48 46 H 0.000000 47 H 1.776164 0.000000 48 H 1.774339 1.771380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321796 0.0730430 0.0655408 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0721947397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0297347337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000405 0.000269 -0.000405 Rot= 1.000000 -0.000002 0.000017 0.000013 Ang= 0.00 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 6.55D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3422 1987. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2261 854. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390231 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004469 0.000058605 -0.000015564 2 9 0.000000342 0.000001659 -0.000000760 3 9 0.000001938 0.000001463 -0.000001150 4 8 -0.000010600 -0.000014499 -0.000012143 5 7 0.000024434 -0.000036559 -0.000036802 6 7 -0.000004446 0.000008060 0.000007457 7 7 0.000002424 0.000003007 0.000003010 8 7 -0.000000774 0.000038394 0.000009520 9 7 0.029600802 -0.017257512 0.026614624 10 6 0.000000561 0.000001764 0.000001232 11 6 -0.000008060 0.000013826 0.000016568 12 6 -0.000004945 0.000019182 0.000009801 13 6 -0.000002039 0.000029728 0.000012859 14 6 0.000008006 0.000044124 0.000010419 15 6 0.000012187 0.000007453 -0.000004083 16 6 -0.000041572 -0.000069335 -0.000035512 17 6 0.000014667 -0.000017798 -0.000006251 18 6 -0.000022753 0.000003434 0.000007543 19 6 -0.029022621 0.016917093 -0.026098544 20 6 0.000060230 -0.000036936 0.000055534 21 6 -0.000048662 0.000066787 -0.000131595 22 6 0.000368963 -0.000145796 -0.000172108 23 6 -0.000666990 0.000384903 -0.000605300 24 6 -0.000081666 0.000005117 0.000425866 25 6 -0.000135473 0.000047456 -0.000040647 26 6 -0.000010056 -0.000033194 -0.000010647 27 6 0.000003453 0.000009609 0.000001945 28 6 -0.000001129 0.000004287 0.000002310 29 6 -0.000001041 -0.000001436 -0.000000993 30 6 0.000005101 0.000011860 0.000005200 31 6 -0.000006275 -0.000008857 -0.000002901 32 1 0.000002284 -0.000002720 -0.000001312 33 1 0.000004826 -0.000007475 -0.000006334 34 1 -0.000000773 0.000003623 0.000014959 35 1 -0.000012365 -0.000014492 0.000003903 36 1 0.000001611 -0.000016674 -0.000007256 37 1 -0.000018443 0.000006044 -0.000013073 38 1 0.000001164 -0.000000305 0.000012745 39 1 0.000003098 -0.000024340 -0.000006357 40 1 -0.000020021 -0.000004414 -0.000014165 41 1 0.000000816 0.000003247 0.000001627 42 1 0.000001073 0.000004179 0.000001561 43 1 -0.000001845 -0.000001260 -0.000000311 44 1 -0.000001422 0.000000089 0.000006554 45 1 0.000004485 -0.000004105 -0.000000615 46 1 -0.000001196 0.000000725 -0.000000023 47 1 -0.000001548 0.000001943 0.000001281 48 1 -0.000000218 0.000000050 -0.000002074 ------------------------------------------------------------------- Cartesian Forces: Max 0.029600802 RMS 0.005064458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043386258 RMS 0.002691446 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312163 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27645 -0.00002 0.00000 -0.00002 -0.00002 3.27642 R2 3.24696 0.00004 0.00000 0.00004 0.00004 3.24700 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R6 1.84015 0.00001 0.00000 0.00001 0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46160 0.00002 0.00000 0.00002 0.00002 2.46162 R14 2.60715 0.00001 0.00000 0.00001 0.00001 2.60716 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95537 -0.00001 0.00000 -0.00001 -0.00001 2.95536 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06407 0.00000 0.00000 0.00000 0.00000 2.06407 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58138 0.00000 0.00000 0.00000 0.00000 2.58137 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78689 0.00006 0.00000 0.00007 0.00007 2.78696 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71320 R33 2.64600 -0.00012 0.00000 -0.00013 -0.00013 2.64586 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61818 0.00015 0.00000 0.00017 0.00017 2.61836 R36 2.04928 0.00001 0.00000 0.00002 0.00002 2.04930 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64390 -0.00030 0.00000 -0.00035 -0.00035 2.64355 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04758 0.00001 0.00000 0.00001 0.00001 2.04759 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 -0.00001 0.00000 -0.00001 -0.00001 1.56306 A2 1.86175 -0.00001 0.00000 -0.00001 -0.00001 1.86174 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25685 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95815 0.00002 0.00000 0.00003 0.00003 1.95818 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90180 0.00000 0.00000 0.00000 0.00000 1.90180 A17 1.85922 0.00000 0.00000 0.00000 0.00000 1.85923 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A21 1.91425 0.00000 0.00000 0.00000 0.00000 1.91425 A22 1.92952 -0.00001 0.00000 -0.00001 -0.00001 1.92951 A23 1.86907 0.00000 0.00000 0.00000 0.00000 1.86907 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90804 0.00000 0.00000 -0.00001 -0.00001 1.90804 A26 1.92712 0.00001 0.00000 0.00001 0.00001 1.92713 A27 1.94387 0.00000 0.00000 0.00000 0.00000 1.94387 A28 1.92712 -0.00001 0.00000 -0.00002 -0.00002 1.92710 A29 1.88457 0.00001 0.00000 0.00001 0.00001 1.88458 A30 1.91476 0.00001 0.00000 0.00001 0.00001 1.91478 A31 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A32 1.88975 0.00000 0.00000 0.00000 0.00000 1.88975 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14495 0.00001 0.00000 0.00002 0.00002 2.14497 A41 2.15353 -0.00001 0.00000 -0.00001 -0.00001 2.15352 A42 1.92611 0.00002 0.00000 0.00002 0.00002 1.92613 A43 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A44 2.24707 -0.00001 0.00000 -0.00001 -0.00001 2.24706 A45 1.99275 -0.00003 0.00000 -0.00003 -0.00003 1.99271 A46 2.08179 0.00001 0.00000 0.00001 0.00001 2.08180 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20863 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11357 A49 2.09064 0.00004 0.00000 0.00005 0.00005 2.09069 A50 2.07903 -0.00009 0.00000 -0.00010 -0.00010 2.07892 A51 2.10659 -0.00001 0.00000 -0.00002 -0.00002 2.10657 A52 2.10017 -0.00001 0.00000 -0.00002 -0.00002 2.10016 A53 2.07627 0.00003 0.00000 0.00003 0.00003 2.07630 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09519 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09350 0.00003 0.00000 0.00003 0.00003 2.09353 A59 2.09782 -0.00007 0.00000 -0.00008 -0.00008 2.09773 A60 2.08837 0.00009 0.00000 0.00011 0.00011 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-3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043386 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.033008 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.089007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994814 7.921571 6.672720 2 9 0 -2.009940 10.816470 2.839296 3 9 0 2.398965 9.469800 -0.010403 4 8 0 1.072342 8.392753 4.462903 5 7 0 1.122766 11.163125 5.087017 6 7 0 2.150288 10.896783 5.924748 7 7 0 2.717385 12.531843 4.468851 8 7 0 -0.510725 7.361471 6.486322 9 7 0 3.795720 4.287613 11.990832 10 6 0 3.077562 11.742210 5.515212 11 6 0 1.481455 12.132986 4.227515 12 6 0 -0.102432 10.395269 5.143350 13 6 0 -0.064939 9.169102 4.190015 14 6 0 -1.365695 8.319826 4.370521 15 6 0 -1.375542 7.104762 3.431720 16 6 0 -1.498698 7.859441 5.798722 17 6 0 -2.210994 7.231444 8.037161 18 6 0 -0.891305 7.007841 7.764422 19 6 0 2.998242 4.752801 11.273382 20 6 0 0.109809 6.432466 8.681885 21 6 0 -0.116559 6.386938 10.062845 22 6 0 0.824708 5.833918 10.916076 23 6 0 2.018139 5.323403 10.392909 24 6 0 2.260208 5.371833 9.015958 25 6 0 1.309456 5.923338 8.171296 26 6 0 0.058467 9.654045 2.748152 27 6 0 1.181365 9.326133 1.990577 28 6 0 1.303703 9.801000 0.694883 29 6 0 0.342609 10.603547 0.102844 30 6 0 -0.783334 10.936996 0.847329 31 6 0 -0.903928 10.461179 2.141618 32 1 0 4.045991 11.795552 5.991994 33 1 0 0.819499 12.512723 3.462599 34 1 0 0.912562 7.953957 5.317395 35 1 0 -2.220352 8.958026 4.135386 36 1 0 -2.760222 7.015497 8.941348 37 1 0 -1.026670 6.801144 10.482542 38 1 0 0.643772 5.803925 11.984335 39 1 0 3.186230 4.977304 8.613642 40 1 0 1.491251 5.957115 7.103653 41 1 0 1.955334 8.705553 2.421595 42 1 0 0.473202 10.957547 -0.912474 43 1 0 -1.567114 11.561727 0.436010 44 1 0 -0.941038 11.047450 4.897359 45 1 0 -0.211000 10.059717 6.175100 46 1 0 -0.495320 6.483958 3.611234 47 1 0 -2.271349 6.502423 3.599333 48 1 0 -1.368419 7.427484 2.388230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903626 0.000000 3 F 8.726625 5.419663 0.000000 4 O 4.652640 4.243932 4.788572 0.000000 5 N 5.475087 3.871210 5.520844 2.840250 0.000000 6 N 5.990277 5.180151 6.109348 3.093401 1.352233 7 N 7.664259 5.286356 5.435183 4.454018 2.190509 8 N 2.553263 5.242658 7.424203 2.768370 4.367943 9 N 9.359451 12.652362 13.146696 8.996592 10.103465 10 C 7.267108 5.822388 6.013049 4.043158 2.083248 11 C 6.614531 3.981232 5.088647 3.769897 1.344631 12 C 4.101710 3.020705 5.802986 2.419333 1.447026 13 C 4.037860 2.884665 4.879012 1.403778 2.488249 14 C 2.848290 2.998822 5.889618 2.440876 3.845797 15 C 3.713933 3.811850 5.629255 2.952014 5.044983 16 C 1.733809 4.214687 7.178507 2.946027 4.277022 17 C 1.718240 6.317487 9.540715 4.990417 5.939312 18 C 2.539973 6.325651 8.794033 4.083371 5.337730 19 C 8.192918 11.531859 12.244713 7.958704 9.103887 20 C 3.986585 7.605832 9.487966 4.750685 6.027296 21 C 4.704509 8.682472 10.830615 6.065982 7.007622 22 C 6.078907 9.904313 11.622644 6.946395 7.903620 23 C 6.761656 10.171346 11.205648 6.743917 7.940815 24 C 6.293424 9.275203 9.914019 5.591716 7.090093 25 C 4.976485 7.961868 8.983574 4.461660 6.083008 26 C 5.265569 2.374415 3.622362 2.357789 2.979990 27 C 6.429286 3.622962 2.346723 2.644897 3.600822 28 C 7.598949 4.075526 1.344143 4.029226 4.602061 29 C 7.841853 3.614968 2.350917 4.942695 5.075801 30 C 6.922327 2.342439 3.607686 4.794693 4.653956 31 C 5.599312 1.355082 4.064866 3.684073 3.643568 32 H 8.064989 6.897275 6.644590 4.770719 3.124771 33 H 6.777354 3.357306 4.880147 4.247198 2.133569 34 H 4.135884 4.782883 5.735207 0.973770 3.224285 35 H 2.848174 2.275508 6.227966 3.356878 4.116370 36 H 2.454114 7.228094 10.619541 6.053251 6.865586 37 H 4.432120 8.689584 11.355993 6.570778 7.263514 38 H 6.777683 10.761020 12.664639 7.966031 8.747769 39 H 7.116263 9.717979 9.755842 5.776024 7.413457 40 H 4.916256 7.352307 7.985781 3.616819 5.595100 41 H 6.571959 4.511523 2.587565 2.245987 3.719852 42 H 8.875779 4.501297 2.595321 5.985968 6.038053 43 H 7.361088 2.554856 4.506133 5.764113 5.387597 44 H 4.140171 2.330563 6.142534 3.360040 2.075726 45 H 3.545265 3.864770 6.739464 2.712445 2.044595 46 H 4.205579 4.654097 5.514380 2.612738 5.166308 47 H 3.461660 4.388278 6.606614 3.936923 5.954440 48 H 4.609353 3.478539 4.910975 3.345642 5.238746 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.460358 6.420564 0.000000 9 N 9.120633 11.212062 7.635031 0.000000 10 C 1.319964 1.359456 5.745410 9.900526 0.000000 11 C 2.203664 1.320929 5.642549 11.277180 2.087685 12 C 2.436564 3.601564 3.342785 9.969306 3.473456 13 C 3.301729 4.373455 2.956228 9.979297 4.272277 14 C 4.628009 5.867052 2.475083 10.048287 5.724122 15 C 5.746832 6.876110 3.185027 10.389257 6.758476 16 C 4.749360 6.432360 1.302635 8.895563 6.008197 17 C 6.076001 8.069448 2.304978 7.770345 7.394327 18 C 5.268734 7.375502 1.379650 6.872437 6.574580 19 C 8.189958 10.338956 6.483359 1.169233 9.056193 20 C 5.629875 7.858213 2.463455 5.397727 6.857752 21 C 6.526956 8.779742 3.727814 4.840477 7.717663 22 C 7.232089 9.487420 4.872321 3.517538 8.315804 23 C 7.144543 9.356550 5.080384 2.604997 8.131137 24 C 6.331883 8.494171 4.246856 3.518978 7.314710 25 C 5.521696 7.704719 2.867127 4.842103 6.636283 26 C 4.001359 4.279296 4.421967 11.322225 4.596955 27 C 4.345510 4.333334 5.189874 11.498984 4.675046 28 C 5.410077 4.868145 6.540965 12.814290 5.490942 29 C 6.103135 5.331032 7.210273 13.897455 6.170110 30 C 5.864123 5.283370 6.682585 13.760803 6.110976 31 C 4.881604 4.776774 5.351566 12.538206 5.373495 32 H 2.099047 2.151112 6.377233 9.613420 1.080750 33 H 3.231785 2.148227 6.119460 12.216426 3.147342 34 H 3.249780 4.993441 1.934730 8.141832 4.367747 35 H 5.105202 6.104475 3.316431 10.941385 6.141946 36 H 6.948191 8.968694 3.347698 7.727942 8.255904 37 H 6.902232 9.111714 4.068161 5.643423 8.119927 38 H 8.057630 10.297925 5.829834 3.497717 9.112416 39 H 6.583583 8.629610 4.886432 3.500366 7.441507 40 H 5.120984 7.188368 2.522146 5.655292 6.205389 41 H 4.136614 4.405959 4.940649 10.699323 4.477851 42 H 7.040164 6.039323 8.285051 14.900418 6.979508 43 H 6.662393 5.963377 7.440725 14.669241 6.885049 44 H 3.261062 3.971285 4.036882 10.883457 4.124753 45 H 2.517745 4.195013 2.732622 9.121059 3.752450 46 H 5.641331 6.901731 3.006061 9.667193 6.636252 47 H 6.653483 7.873845 3.488907 10.589238 7.728959 48 H 6.076537 6.861287 4.187405 11.346236 6.939858 11 12 13 14 15 11 C 0.000000 12 C 2.523313 0.000000 13 C 3.343254 1.553621 0.000000 14 C 4.760977 2.549620 1.563911 0.000000 15 C 5.837701 3.921469 2.560115 1.535520 0.000000 16 C 5.441800 2.968079 2.521668 1.506454 2.487450 17 C 7.223068 4.778072 4.812546 3.917060 4.682319 18 C 6.663844 4.355113 4.257970 3.669457 4.360754 19 C 10.315620 8.889821 8.891618 8.911627 9.281883 20 C 7.363339 5.316963 5.262757 4.932251 5.497498 21 C 8.343968 6.345736 6.498710 6.139948 6.787645 22 C 9.211212 7.415516 7.560080 7.336340 7.903905 23 C 9.201660 7.601219 7.589764 7.529811 7.946601 24 C 8.321588 6.768610 6.566223 6.589228 6.885160 25 C 7.358174 5.582119 5.317381 5.229290 5.573917 26 C 3.218471 2.512424 1.526227 2.537806 3.003746 27 C 3.601718 3.568076 2.532876 3.628264 3.680917 28 C 4.236654 4.703108 3.806366 4.778062 4.683837 29 C 4.544124 5.064399 4.350712 5.132909 5.125910 30 C 4.240910 4.383251 3.849038 4.427370 4.660022 31 C 3.582730 3.107592 2.563064 3.125161 3.626612 32 H 3.131149 4.459866 5.200492 6.632963 7.612590 33 H 1.080500 2.856306 3.534284 4.814538 5.836539 34 H 4.356118 2.649625 1.924337 2.494171 3.084205 35 H 4.877729 2.750863 2.166412 1.092257 2.154863 36 H 8.148665 5.736854 5.871773 4.953629 5.681664 37 H 8.593288 6.502225 6.791763 6.306991 7.065973 38 H 10.046243 8.272627 8.519279 8.266673 8.883526 39 H 8.564354 7.225827 6.907225 7.063749 7.224137 40 H 6.812757 5.106842 4.607372 4.605926 4.797779 41 H 3.902973 3.807557 2.724645 3.869926 3.831138 42 H 5.368213 6.109051 5.433556 6.184590 6.093753 43 H 4.898533 5.066060 4.698270 5.102046 5.373594 44 H 2.737801 1.090464 2.189994 2.810307 4.228673 45 H 3.309976 1.090364 2.180617 2.759900 4.196909 46 H 6.016557 4.219016 2.780326 2.168981 1.091976 47 H 6.795689 4.716189 3.511171 2.172071 1.092418 48 H 5.800560 4.242777 2.824663 2.173881 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431534 0.000000 18 C 2.226684 1.366003 0.000000 19 C 7.735992 6.614600 5.703208 0.000000 20 C 3.596690 2.537748 1.474797 4.228495 0.000000 21 C 4.718191 3.033685 2.503698 3.719917 1.400131 22 C 5.973965 4.410976 3.775674 2.453718 2.420939 23 C 6.317135 5.203436 4.267452 1.435764 2.792732 24 C 5.537885 4.940430 3.764957 2.454355 2.420901 25 C 4.154916 3.758018 2.486974 3.720900 1.399666 26 C 3.866696 6.244443 5.750428 10.263723 6.752066 27 C 4.882201 7.242721 6.558027 10.506516 7.368524 28 C 6.137774 8.536086 7.911901 11.843158 8.750120 29 C 6.585101 8.991405 8.552860 12.886603 9.542121 30 C 5.873618 8.213588 7.955884 12.698313 9.081232 31 C 4.527383 6.848141 6.598608 11.454327 7.748115 32 H 6.802492 8.010223 7.102153 8.865166 7.175775 33 H 5.699521 7.615932 7.192792 11.223708 8.044509 34 H 2.460647 4.204255 3.183868 7.076103 3.778775 35 H 2.119991 4.266735 4.328913 9.791252 5.699014 36 H 3.489954 1.079739 2.208634 6.611966 2.940124 37 H 4.825036 2.750939 2.729327 4.584872 2.160988 38 H 6.861278 5.076188 4.649037 2.674667 3.403874 39 H 6.178919 5.877373 4.633633 2.675809 3.403898 40 H 3.776438 4.025167 2.686488 4.594347 2.150618 41 H 4.904205 7.146039 6.287399 9.750181 6.911160 42 H 7.650281 10.059062 9.630710 13.905746 10.614148 43 H 6.516923 8.771741 8.654491 13.588693 9.854738 44 H 3.359589 5.102259 4.953884 9.787451 6.060115 45 H 2.577021 3.932731 3.507521 8.028391 4.420841 46 H 2.771972 4.805321 4.204786 8.597115 5.106892 47 H 2.697370 4.497715 4.416779 9.472106 5.613123 48 H 3.440206 5.714787 5.413610 10.255124 6.541049 21 22 23 24 25 21 C 0.000000 22 C 1.385574 0.000000 23 C 2.407693 1.399503 0.000000 24 C 2.788447 2.425826 1.398906 0.000000 25 C 2.413794 2.788690 2.407846 1.386197 0.000000 26 C 8.013075 9.049612 9.002061 7.903821 6.700271 27 C 8.688210 9.591001 9.344583 8.133656 7.056678 28 C 10.071330 10.974514 10.705653 9.474846 8.422175 29 C 10.825537 11.828261 11.686436 10.511499 9.377583 30 C 10.299193 11.402055 11.422731 10.342180 9.119047 31 C 8.942328 10.069301 10.149829 9.119745 7.864355 32 H 7.946809 8.376415 8.085107 7.321035 6.835267 33 H 9.053436 10.008035 10.057448 9.160117 8.113684 34 H 5.102346 5.987279 5.822625 4.707747 3.525009 35 H 6.794941 8.062890 8.386412 7.533670 6.160961 36 H 2.939694 4.259977 5.272851 5.283174 4.283465 37 H 1.084442 2.133325 3.385649 3.872643 3.401453 38 H 2.147122 1.083889 2.156948 3.407468 3.872553 39 H 3.872425 3.407606 2.156389 1.083987 2.147774 40 H 3.395088 3.872212 3.390930 2.142606 1.083536 41 H 8.249693 9.037744 8.659373 7.395422 6.420042 42 H 11.903610 12.895337 12.725648 11.531147 10.419091 43 H 11.025358 12.180328 12.284567 11.250720 9.995035 44 H 7.005883 8.156208 8.468915 7.708662 6.483819 45 H 5.349092 6.434820 6.722473 6.012786 4.837996 46 H 6.463449 7.451560 7.324991 6.167723 4.936160 47 H 6.814210 7.972904 8.120498 7.152138 5.836125 48 H 7.845356 8.948375 8.942641 7.830671 6.548077 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405852 1.385383 0.000000 29 C 2.824880 2.428752 1.385025 0.000000 30 C 2.442892 2.786025 2.381061 1.390393 0.000000 31 C 1.394831 2.378990 2.720756 2.393893 1.384244 32 H 5.568565 5.505947 6.289496 7.058187 7.108240 33 H 3.043295 3.528761 3.904888 3.893627 3.448424 34 H 3.196997 3.608717 4.993213 5.876795 5.635253 35 H 2.757150 4.038240 4.996661 5.053504 4.097885 36 H 7.298124 8.317954 9.606180 10.030992 9.208658 37 H 8.314887 9.130414 10.498954 11.138731 10.488175 38 H 10.023627 10.609909 11.994326 12.817836 12.345767 39 H 8.127656 8.172931 9.461432 10.591245 10.563664 40 H 5.889869 6.131057 7.475491 8.480568 8.313516 41 H 2.145782 1.081630 2.146196 3.402920 3.867551 42 H 3.907852 3.404513 2.147308 1.083162 2.162455 43 H 3.409951 3.868940 3.377687 2.162441 1.083413 44 H 2.749486 3.989600 4.924764 4.983189 4.054604 45 H 3.461381 4.470689 5.691576 6.121645 5.429764 46 H 3.331822 3.676378 4.769104 5.475576 5.248968 47 H 4.010645 4.741588 5.665459 5.989776 5.427075 48 H 2.668918 3.203809 3.954900 4.270595 3.877290 31 32 33 34 35 31 C 0.000000 32 H 6.411525 0.000000 33 H 2.987311 4.162021 0.000000 34 H 4.435241 5.003130 4.922527 0.000000 35 H 2.822685 7.124999 4.725379 3.495776 0.000000 36 H 7.845691 8.824520 8.546963 5.244338 5.211732 37 H 9.109442 8.416711 9.236345 5.636341 6.809068 38 H 10.998385 9.131421 10.847066 7.010205 8.930709 39 H 9.417504 7.355320 9.429592 4.989517 8.070444 40 H 7.116549 6.469145 7.528912 2.740981 5.620683 41 H 3.366896 5.163980 4.107110 3.168269 4.520749 42 H 3.386790 7.819127 4.656153 6.930069 6.060875 43 H 2.135444 7.901303 3.969957 6.556884 4.570707 44 H 2.817658 5.160266 2.702786 3.630697 2.565724 45 H 4.112213 4.600938 3.799583 2.536193 3.067842 46 H 4.259697 7.382720 6.172264 2.655940 3.061287 47 H 4.434695 8.582006 6.759862 3.898202 2.513948 48 H 3.078941 7.834729 5.639230 3.749674 2.474046 36 37 38 39 40 36 H 0.000000 37 H 2.329470 0.000000 38 H 4.723861 2.457683 0.000000 39 H 6.294595 4.956582 4.302205 0.000000 40 H 4.751034 4.297580 4.956082 2.472459 0.000000 41 H 8.221918 8.803294 10.078971 7.331876 5.448941 42 H 11.094710 12.221771 13.889442 11.570252 9.502581 43 H 9.717638 11.130500 13.092140 11.524868 9.231617 44 H 5.993323 7.016603 8.957199 8.227501 6.057663 45 H 4.839207 5.462386 7.251870 6.581685 4.537754 46 H 5.815705 6.899117 8.477547 6.391237 4.052286 47 H 5.388819 7.001216 8.904724 7.566668 5.170569 48 H 6.711945 8.125699 9.938315 8.093452 5.707444 41 42 43 44 45 41 H 0.000000 42 H 4.287681 0.000000 43 H 4.950547 2.519193 0.000000 44 H 4.472455 5.980160 4.534323 0.000000 45 H 4.540437 7.176903 6.085412 1.772342 0.000000 46 H 3.515171 6.435446 6.083956 4.762167 4.409115 47 H 4.909755 6.909203 6.008254 4.910383 4.851181 48 H 3.561166 5.171804 4.576310 4.425216 4.754856 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774339 1.771381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320330 0.0729914 0.0654898 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.1949368827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1524869003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000630 -0.000231 0.000348 Rot= 1.000000 0.000000 -0.000014 -0.000018 Ang= 0.00 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 1.02D-14 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1362 731. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1280 221. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438193 A.U. after 11 cycles NFock= 11 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 0.000013374 0.000033320 0.000029919 2 9 -0.000000185 0.000000206 0.000001447 3 9 -0.000001159 0.000002081 0.000001147 4 8 -0.000014832 -0.000021011 -0.000001794 5 7 0.000021894 -0.000038249 -0.000035823 6 7 -0.000003443 0.000006465 0.000009067 7 7 -0.000001009 0.000001326 0.000002812 8 7 0.000011956 0.000022051 0.000011075 9 7 -0.015239197 0.008881218 -0.013705738 10 6 0.000000415 0.000000833 0.000002119 11 6 -0.000006699 0.000016733 0.000014098 12 6 -0.000001992 0.000021782 0.000009290 13 6 0.000002650 0.000035562 0.000010888 14 6 0.000007051 0.000047985 0.000006642 15 6 0.000010887 0.000001650 -0.000001072 16 6 -0.000004417 -0.000081539 -0.000022449 17 6 -0.000013962 -0.000006654 -0.000001495 18 6 0.000014820 0.000004672 -0.000005549 19 6 0.014942535 -0.008711716 0.013435358 20 6 -0.000036474 0.000010183 -0.000026150 21 6 0.000039789 -0.000003277 0.000071832 22 6 -0.000180837 0.000087758 0.000089405 23 6 0.000340081 -0.000204487 0.000309399 24 6 0.000052673 0.000018181 -0.000218077 25 6 0.000060359 -0.000047343 0.000016500 26 6 -0.000012538 -0.000033803 -0.000012905 27 6 0.000004288 0.000008755 0.000003177 28 6 0.000002223 0.000003369 0.000000787 29 6 -0.000002155 -0.000001063 -0.000000335 30 6 0.000005915 0.000011307 0.000004894 31 6 -0.000005903 -0.000008557 -0.000003368 32 1 0.000002068 -0.000002773 -0.000001269 33 1 0.000004973 -0.000007146 -0.000006229 34 1 0.000008816 0.000011463 0.000000975 35 1 -0.000012627 -0.000014110 0.000004970 36 1 -0.000004220 -0.000015044 -0.000003456 37 1 0.000006934 -0.000008607 0.000004978 38 1 0.000002018 0.000001851 -0.000007069 39 1 -0.000015381 -0.000016887 -0.000002028 40 1 0.000000408 -0.000014902 0.000003612 41 1 0.000001320 0.000003224 0.000000778 42 1 0.000000992 0.000004090 0.000001742 43 1 -0.000001776 -0.000001271 -0.000000152 44 1 -0.000001508 -0.000000118 0.000006411 45 1 0.000005309 -0.000001662 0.000000590 46 1 -0.000001398 0.000000991 -0.000000441 47 1 -0.000001388 0.000001266 -0.000000001 48 1 -0.000000649 0.000001895 0.000001488 ------------------------------------------------------------------- Cartesian Forces: Max 0.015239197 RMS 0.002607454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022337280 RMS 0.001385700 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312308 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27642 0.00001 0.00000 0.00002 0.00002 3.27645 R2 3.24700 -0.00002 0.00000 -0.00004 -0.00004 3.24696 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R6 1.84016 -0.00001 0.00000 -0.00001 -0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46162 -0.00001 0.00000 -0.00002 -0.00002 2.46161 R14 2.60716 -0.00001 0.00000 -0.00002 -0.00002 2.60714 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95536 0.00000 0.00000 0.00001 0.00001 2.95537 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06407 0.00000 0.00000 0.00000 0.00000 2.06407 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 0.00000 0.00000 0.00000 0.00000 2.58137 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78696 -0.00003 0.00000 -0.00007 -0.00007 2.78689 R32 2.71320 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64586 0.00006 0.00000 0.00013 0.00013 2.64600 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61836 -0.00008 0.00000 -0.00017 -0.00017 2.61819 R36 2.04930 -0.00001 0.00000 -0.00001 -0.00001 2.04928 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64355 0.00016 0.00000 0.00035 0.00035 2.64390 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04759 0.00000 0.00000 -0.00001 -0.00001 2.04758 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56306 0.00000 0.00000 0.00001 0.00001 1.56307 A2 1.86174 0.00001 0.00000 0.00001 0.00001 1.86176 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A5 2.25685 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95818 -0.00001 0.00000 -0.00003 -0.00003 1.95815 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90180 0.00000 0.00000 0.00000 0.00000 1.90181 A17 1.85923 0.00000 0.00000 0.00000 0.00000 1.85922 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A21 1.91425 0.00000 0.00000 0.00000 0.00000 1.91426 A22 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A23 1.86907 0.00000 0.00000 0.00000 0.00000 1.86906 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90804 0.00000 0.00000 0.00000 0.00000 1.90803 A26 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A27 1.94387 0.00000 0.00000 0.00000 0.00000 1.94387 A28 1.92710 0.00000 0.00000 0.00001 0.00001 1.92711 A29 1.88458 0.00000 0.00000 0.00000 0.00000 1.88458 A30 1.91478 0.00000 0.00000 0.00000 0.00000 1.91477 A31 1.90257 0.00000 0.00000 0.00001 0.00001 1.90258 A32 1.88975 0.00000 0.00000 -0.00001 -0.00001 1.88974 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14497 -0.00001 0.00000 -0.00001 -0.00001 2.14495 A41 2.15352 0.00001 0.00000 0.00001 0.00001 2.15353 A42 1.92613 -0.00001 0.00000 -0.00002 -0.00002 1.92611 A43 2.10979 0.00001 0.00000 0.00001 0.00001 2.10980 A44 2.24706 0.00000 0.00000 0.00001 0.00001 2.24707 A45 1.99271 0.00002 0.00000 0.00004 0.00004 1.99275 A46 2.08180 -0.00001 0.00000 -0.00001 -0.00001 2.08178 A47 2.20863 -0.00001 0.00000 -0.00002 -0.00002 2.20860 A48 2.11357 -0.00002 0.00000 -0.00005 -0.00005 2.11352 A49 2.09069 -0.00002 0.00000 -0.00006 -0.00006 2.09063 A50 2.07892 0.00005 0.00000 0.00011 0.00011 2.07903 A51 2.10657 0.00001 0.00000 0.00001 0.00001 2.10659 A52 2.10016 0.00001 0.00000 0.00001 0.00001 2.10017 A53 2.07630 -0.00001 0.00000 -0.00003 -0.00003 2.07628 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09519 0.00002 0.00000 0.00006 0.00006 2.09525 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09353 -0.00002 0.00000 -0.00003 -0.00003 2.09350 A59 2.09773 0.00004 0.00000 0.00009 0.00009 2.09782 A60 2.08847 -0.00005 0.00000 -0.00011 -0.00011 2.08837 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10632 0.00001 0.00000 0.00001 0.00001 2.10633 A64 2.08508 0.00001 0.00000 0.00001 0.00001 2.08509 A65 2.09177 -0.00001 0.00000 -0.00002 -0.00002 2.09175 A66 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A67 2.13991 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14105 -0.00001 0.00000 -0.00002 -0.00002 3.14103 A85 3.14235 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00043 0.00000 0.00000 -0.00001 -0.00001 0.00043 D2 3.12610 0.00002 0.00000 0.00005 0.00005 3.12615 D3 0.00784 0.00000 0.00000 0.00000 0.00000 0.00784 D4 -3.11368 0.00001 0.00000 0.00002 0.00002 -3.11366 D5 1.25123 -0.00001 0.00000 -0.00001 -0.00001 1.25121 D6 -0.86304 -0.00001 0.00000 -0.00002 -0.00002 -0.86306 D7 -2.96325 -0.00001 0.00000 -0.00002 -0.00002 -2.96327 D8 0.00558 0.00000 0.00000 0.00000 0.00000 0.00557 D9 3.08484 0.00001 0.00000 0.00002 0.00002 3.08486 D10 -0.00681 0.00000 0.00000 0.00000 0.00000 -0.00680 D11 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D12 -3.07933 -0.00001 0.00000 -0.00002 -0.00002 -3.07935 D13 0.06934 -0.00001 0.00000 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0.00000 -0.00004 -0.00004 2.04462 D51 -1.06546 -0.00001 0.00000 -0.00002 -0.00002 -1.06548 D52 -2.12981 -0.00002 0.00000 -0.00004 -0.00004 -2.12985 D53 1.04325 -0.00001 0.00000 -0.00002 -0.00002 1.04323 D54 1.00570 0.00000 0.00000 0.00000 0.00000 1.00570 D55 3.10254 0.00000 0.00000 0.00000 0.00000 3.10254 D56 -1.08948 0.00000 0.00000 0.00000 0.00000 -1.08948 D57 -1.13328 0.00000 0.00000 -0.00001 -0.00001 -1.13328 D58 0.96356 0.00000 0.00000 -0.00001 -0.00001 0.96356 D59 3.05472 0.00000 0.00000 0.00000 0.00000 3.05472 D60 3.08334 0.00000 0.00000 0.00000 0.00000 3.08334 D61 -1.10300 0.00000 0.00000 0.00000 0.00000 -1.10300 D62 0.98816 0.00000 0.00000 0.00000 0.00000 0.98816 D63 2.37534 -0.00004 0.00000 -0.00008 -0.00008 2.37525 D64 -0.78372 -0.00001 0.00000 -0.00002 -0.00002 -0.78374 D65 -1.75895 -0.00004 0.00000 -0.00008 -0.00008 -1.75903 D66 1.36518 -0.00001 0.00000 -0.00002 -0.00002 1.36516 D67 0.31554 -0.00004 0.00000 -0.00008 -0.00008 0.31545 D68 -2.84352 -0.00001 0.00000 -0.00002 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3.13929 D87 -3.11575 0.00000 0.00000 -0.00001 -0.00001 -3.11576 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13850 0.00001 0.00000 0.00002 0.00002 3.13852 D90 0.00075 0.00000 0.00000 0.00001 0.00001 0.00076 D91 0.00655 0.00000 0.00000 0.00001 0.00001 0.00655 D92 -3.13120 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D94 0.00191 0.00001 0.00000 0.00002 0.00002 0.00192 D95 -0.00451 0.00000 0.00000 0.00001 0.00001 -0.00450 D96 3.13965 0.00001 0.00000 0.00002 0.00002 3.13968 D97 0.00018 -0.00001 0.00000 -0.00001 -0.00001 0.00016 D98 -3.13531 0.00000 0.00000 0.00001 0.00001 -3.13530 D99 3.13920 -0.00001 0.00000 -0.00003 -0.00003 3.13917 D100 0.00371 0.00000 0.00000 -0.00001 -0.00001 0.00370 D101 -3.11020 0.00001 0.00000 0.00003 0.00003 -3.11017 D102 0.02566 0.00001 0.00000 0.00001 0.00001 0.02568 D103 0.00161 0.00000 0.00000 0.00001 0.00001 0.00162 D104 3.13748 0.00000 0.00000 -0.00001 -0.00001 3.13747 D105 -0.02226 -0.00001 0.00000 -0.00002 -0.00002 -0.02228 D106 3.10901 -0.00001 0.00000 -0.00003 -0.00003 3.10898 D107 -3.13332 0.00000 0.00000 0.00000 0.00000 -3.13331 D108 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00205 D109 3.13966 0.00000 0.00000 -0.00001 -0.00001 3.13965 D110 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D111 0.00384 0.00000 0.00000 0.00001 0.00001 0.00385 D112 -3.13596 0.00001 0.00000 0.00001 0.00001 -3.13594 D113 -3.14080 0.00000 0.00000 0.00001 0.00001 -3.14080 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13995 0.00000 0.00000 0.00000 0.00000 3.13994 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14034 0.00000 0.00000 0.00001 0.00001 -3.14033 D120 0.00028 0.00000 0.00000 0.00001 0.00001 0.00028 D121 3.13239 0.00000 0.00000 -0.00001 -0.00001 3.13238 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00825 0.00000 0.00000 -0.00001 -0.00001 -0.00825 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022337 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032904 0.000006 NO RMS Displacement 0.003123 0.000004 NO Predicted change in Energy=-6.453563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994223 7.921146 6.673358 2 9 0 -2.009919 10.815991 2.839854 3 9 0 2.398946 9.469887 -0.010172 4 8 0 1.072727 8.392569 4.463187 5 7 0 1.122978 11.162941 5.087314 6 7 0 2.150582 10.896691 5.924974 7 7 0 2.717426 12.531808 4.469043 8 7 0 -0.510133 7.361100 6.486733 9 7 0 3.778308 4.298281 11.974376 10 6 0 3.077750 11.742204 5.515376 11 6 0 1.481517 12.132840 4.227791 12 6 0 -0.102152 10.394988 5.143748 13 6 0 -0.064642 9.168828 4.190404 14 6 0 -1.365320 8.319446 4.371013 15 6 0 -1.375150 7.104397 3.432195 16 6 0 -1.498176 7.859025 5.799218 17 6 0 -2.210285 7.231075 8.037732 18 6 0 -0.890617 7.007501 7.764860 19 6 0 2.998834 4.752915 11.273190 20 6 0 0.110560 6.432192 8.682235 21 6 0 -0.115714 6.386843 10.063287 22 6 0 0.825529 5.833939 10.916473 23 6 0 2.019007 5.323264 10.393089 24 6 0 2.260988 5.371512 9.015928 25 6 0 1.310160 5.922957 8.171453 26 6 0 0.058605 9.653792 2.748536 27 6 0 1.181488 9.326019 1.990878 28 6 0 1.303691 9.800940 0.695191 29 6 0 0.342471 10.603401 0.103238 30 6 0 -0.783460 10.936705 0.847806 31 6 0 -0.903918 10.460837 2.142089 32 1 0 4.046208 11.795632 5.992089 33 1 0 0.819474 12.512516 3.462921 34 1 0 0.913076 7.953765 5.317692 35 1 0 -2.220045 8.957585 4.135966 36 1 0 -2.759428 7.015122 8.941972 37 1 0 -1.025763 6.801134 10.483013 38 1 0 0.644716 5.804075 11.984749 39 1 0 3.186920 4.976885 8.613524 40 1 0 1.491774 5.956619 7.103781 41 1 0 1.955558 8.705521 2.421831 42 1 0 0.472962 10.957450 -0.912075 43 1 0 -1.567336 11.561362 0.436556 44 1 0 -0.940833 11.047101 4.897833 45 1 0 -0.210602 10.059424 6.175508 46 1 0 -0.494865 6.483659 3.611624 47 1 0 -2.270896 6.501984 3.599870 48 1 0 -1.368139 7.427139 2.388711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903542 0.000000 3 F 8.726651 5.419661 0.000000 4 O 4.652652 4.243923 4.788571 0.000000 5 N 5.475044 3.871239 5.520768 2.840249 0.000000 6 N 5.990239 5.180178 6.109289 3.093415 1.352233 7 N 7.664212 5.286405 5.435086 4.454029 2.190507 8 N 2.553269 5.242647 7.424250 2.768413 4.367999 9 N 9.332369 12.626306 13.125453 8.972252 10.079977 10 C 7.267066 5.822428 6.012976 4.043176 2.083247 11 C 6.614484 3.981279 5.088549 3.769900 1.344632 12 C 4.101667 3.020719 5.802947 2.419336 1.447024 13 C 4.037847 2.884655 4.879011 1.403779 2.488247 14 C 2.848290 2.998782 5.889651 2.440884 3.845800 15 C 3.713975 3.811788 5.629319 2.952022 5.044982 16 C 1.733821 4.214660 7.178540 2.946046 4.277045 17 C 1.718218 6.317413 9.540757 4.990452 5.939291 18 C 2.539937 6.325592 8.794071 4.083402 5.337743 19 C 8.192245 11.531247 12.244343 7.958210 9.103424 20 C 3.986509 7.605757 9.488005 4.750706 6.027307 21 C 4.704415 8.682359 10.830663 6.066008 7.007552 22 C 6.078730 9.904159 11.622707 6.946408 7.903533 23 C 6.761499 10.171217 11.205653 6.743872 7.940777 24 C 6.293290 9.275067 9.913939 5.591618 7.090114 25 C 4.976420 7.961824 8.983604 4.461680 6.083123 26 C 5.265552 2.374412 3.622359 2.357786 2.979984 27 C 6.429296 3.622962 2.346721 2.644896 3.600780 28 C 7.598958 4.075526 1.344142 4.029224 4.602004 29 C 7.841842 3.614968 2.350916 4.942692 5.075755 30 C 6.922292 2.342441 3.607685 4.794689 4.653936 31 C 5.599268 1.355082 4.064864 3.684068 3.643571 32 H 8.064951 6.897315 6.644524 4.770741 3.124770 33 H 6.777305 3.357361 4.880030 4.247191 2.133570 34 H 4.135925 4.782877 5.735204 0.973763 3.224274 35 H 2.848142 2.275462 6.228000 3.356883 4.116365 36 H 2.454103 7.228016 10.619584 6.053287 6.865557 37 H 4.432012 8.689391 11.355959 6.570740 7.263334 38 H 6.777517 10.760831 12.664660 7.966014 8.747616 39 H 7.116140 9.717899 9.755824 5.775985 7.413589 40 H 4.916177 7.352307 7.985884 3.616931 5.595349 41 H 6.571990 4.511522 2.587564 2.245989 3.719798 42 H 8.875771 4.501298 2.595320 5.985965 6.037998 43 H 7.361038 2.554858 4.506132 5.764108 5.387586 44 H 4.140107 2.330587 6.142495 3.360042 2.075726 45 H 3.545226 3.864779 6.739431 2.712449 2.044591 46 H 4.205636 4.654043 5.514445 2.612746 5.166310 47 H 3.461727 4.388210 6.606684 3.936933 5.954443 48 H 4.609381 3.478466 4.911047 3.345644 5.238734 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.460424 6.420626 0.000000 9 N 9.098558 11.191357 7.608273 0.000000 10 C 1.319963 1.359456 5.745478 9.880356 0.000000 11 C 2.203666 1.320928 5.642605 11.254561 2.087686 12 C 2.436561 3.601562 3.342834 9.944108 3.473453 13 C 3.301736 4.373464 2.956259 9.953929 4.272288 14 C 4.628018 5.867063 2.475084 10.021866 5.724134 15 C 5.746845 6.876120 3.185020 10.363459 6.758492 16 C 4.749385 6.432384 1.302626 8.868639 6.008223 17 C 6.075990 8.069427 2.305000 7.743494 7.394314 18 C 5.268764 7.375524 1.379641 6.845346 6.574612 19 C 8.189562 10.338607 6.482720 1.142774 9.055872 20 C 5.629914 7.858248 2.463405 5.370674 6.857801 21 C 6.526903 8.779684 3.727799 4.814328 7.717616 22 C 7.232032 9.487364 4.872249 3.492321 8.315765 23 C 7.144540 9.356560 5.080250 2.578022 8.131163 24 C 6.331965 8.494253 4.246693 3.493780 7.314826 25 C 5.521866 7.704879 2.867055 4.815968 6.636472 26 C 4.001366 4.279306 4.421992 11.297514 4.596968 27 C 4.345488 4.333300 5.189913 11.475707 4.675024 28 C 5.410039 4.868084 6.541004 12.791520 5.490899 29 C 6.103105 5.330987 7.210302 13.873839 6.170078 30 C 5.864115 5.283362 6.682601 13.736046 6.110973 31 C 4.881615 4.776795 5.351576 12.512962 5.373514 32 H 2.099047 2.151112 6.377303 9.595301 1.080750 33 H 3.231787 2.148226 6.119508 12.193163 3.147343 34 H 3.249773 4.993432 1.934795 8.116869 4.367741 35 H 5.105200 6.104477 3.316424 10.914671 6.141947 36 H 6.948169 8.968660 3.347719 7.701862 8.255877 37 H 6.902063 9.111527 4.068131 5.618499 8.119754 38 H 8.057496 10.297784 5.829767 3.476625 9.112289 39 H 6.583798 8.629833 4.886300 3.479306 7.441773 40 H 5.121320 7.188684 2.522092 5.630365 6.205751 41 H 4.136577 4.405905 4.940701 10.676951 4.477810 42 H 7.040124 6.039260 8.285081 14.877179 6.979462 43 H 6.662390 5.963380 7.440734 14.644096 6.885052 44 H 3.261057 3.971282 4.036918 10.857915 4.124747 45 H 2.517732 4.195004 2.732679 9.095551 3.752437 46 H 5.641350 6.901746 3.006059 9.642173 6.636275 47 H 6.653498 7.873856 3.488889 10.563216 7.728977 48 H 6.076541 6.861288 4.187400 11.320805 6.939867 11 12 13 14 15 11 C 0.000000 12 C 2.523313 0.000000 13 C 3.343258 1.553622 0.000000 14 C 4.760984 2.549625 1.563915 0.000000 15 C 5.837702 3.921471 2.560115 1.535520 0.000000 16 C 5.441823 2.968103 2.521682 1.506455 2.487448 17 C 7.223043 4.778046 4.812546 3.917058 4.682358 18 C 6.663856 4.355109 4.257969 3.669433 4.360751 19 C 10.315192 8.889273 8.891064 8.911006 9.281294 20 C 7.363354 5.316944 5.262738 4.932199 5.497465 21 C 8.343899 6.345651 6.498677 6.139907 6.787669 22 C 9.211131 7.415397 7.560019 7.336252 7.903890 23 C 9.201637 7.601137 7.589680 7.529686 7.946495 24 C 8.321622 6.768569 6.566113 6.589055 6.884945 25 C 7.358293 5.582176 5.317378 5.229215 5.573801 26 C 3.218471 2.512420 1.526226 2.537809 3.003740 27 C 3.601672 3.568055 2.532877 3.628287 3.680951 28 C 4.236584 4.703078 3.806365 4.778087 4.683879 29 C 4.544067 5.064372 4.350709 5.132924 5.125934 30 C 4.240892 4.383236 3.849033 4.427370 4.660016 31 C 3.582743 3.107591 2.563059 3.125149 3.626585 32 H 3.131149 4.459863 5.200506 6.632978 7.612613 33 H 1.080500 2.856308 3.534281 4.814540 5.836529 34 H 4.356108 2.649626 1.924341 2.494195 3.084235 35 H 4.877729 2.750859 2.166414 1.092257 2.154866 36 H 8.148629 5.736822 5.871773 4.953631 5.681711 37 H 8.593099 6.502046 6.791660 6.306910 7.065980 38 H 10.046089 8.272460 8.519187 8.266577 8.883517 39 H 8.564505 7.225869 6.907172 7.063603 7.223916 40 H 6.813012 5.107000 4.607437 4.605861 4.797624 41 H 3.902912 3.807532 2.724649 3.869960 3.831194 42 H 5.368142 6.109019 5.433552 6.184608 6.093785 43 H 4.898526 5.066049 4.698264 5.102038 5.373577 44 H 2.737803 1.090464 2.189995 2.810308 4.228669 45 H 3.309973 1.090364 2.180620 2.759909 4.196919 46 H 6.016560 4.219020 2.780325 2.168981 1.091976 47 H 6.795692 4.716195 3.511174 2.172072 1.092418 48 H 5.800550 4.242768 2.824656 2.173877 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431536 0.000000 18 C 2.226650 1.366005 0.000000 19 C 7.735334 6.613954 5.702576 0.000000 20 C 3.596620 2.537700 1.474759 4.227901 0.000000 21 C 4.718136 3.033617 2.503689 3.719408 1.400200 22 C 5.973849 4.410817 3.775588 2.453389 2.420930 23 C 6.316986 5.203303 4.267336 1.435248 2.792653 24 C 5.537712 4.940357 3.764870 2.454040 2.420895 25 C 4.154829 3.758004 2.486961 3.720402 1.399736 26 C 3.866706 6.244439 5.750425 10.263200 6.752051 27 C 4.882225 7.242746 6.558050 10.506063 7.368541 28 C 6.137799 8.536108 7.911922 11.842725 8.750137 29 C 6.585117 8.991404 8.552862 12.886127 9.542115 30 C 5.873621 8.213560 7.955864 12.697781 9.081200 31 C 4.527379 6.848107 6.598580 11.453771 7.748075 32 H 6.802519 8.010215 7.102194 8.864925 7.175842 33 H 5.699541 7.615902 7.192794 11.223249 8.044510 34 H 2.460686 4.204318 3.183922 7.075577 3.778805 35 H 2.119986 4.266699 4.328866 9.790604 5.698939 36 H 3.489962 1.079742 2.208643 6.611334 2.940085 37 H 4.824960 2.750880 2.729324 4.584426 2.161053 38 H 6.861166 5.076052 4.648972 2.674533 3.403887 39 H 6.178768 5.877307 4.633567 2.675699 3.403914 40 H 3.776352 4.025139 2.686478 4.593921 2.150683 41 H 4.904240 7.146089 6.287443 9.749773 6.911201 42 H 7.650299 10.059063 9.630714 13.905286 10.614146 43 H 6.516919 8.771696 8.654458 13.588139 9.854692 44 H 3.359606 5.102208 4.953860 9.786876 6.060075 45 H 2.577052 3.932705 3.507520 8.027820 4.420819 46 H 2.771973 4.805386 4.204807 8.596570 5.106887 47 H 2.697368 4.497763 4.416771 9.471491 5.613078 48 H 3.440203 5.714814 5.413604 10.254555 6.541018 21 22 23 24 25 21 C 0.000000 22 C 1.385484 0.000000 23 C 2.407697 1.399682 0.000000 24 C 2.788650 2.426201 1.399091 0.000000 25 C 2.413990 2.788893 2.407854 1.386111 0.000000 26 C 8.013048 9.049566 9.001991 7.903709 6.700265 27 C 8.688227 9.591015 9.344551 8.133559 7.056692 28 C 10.071345 10.974531 10.705628 9.474751 8.422190 29 C 10.825520 11.828235 11.686387 10.511394 9.377583 30 C 10.299138 11.401979 11.422652 10.342062 9.119031 31 C 8.942264 10.069210 10.149737 9.119623 7.864333 32 H 7.946776 8.376403 8.085165 7.321198 6.835489 33 H 9.053358 10.007940 10.057408 9.160119 8.113775 34 H 5.102385 5.987293 5.822566 4.707637 3.525026 35 H 6.794856 8.062752 8.386266 7.533499 6.160883 36 H 2.939610 4.259784 5.272719 5.283133 4.283464 37 H 1.084434 2.133222 3.385678 3.872840 3.401624 38 H 2.147064 1.083882 2.157137 3.407836 3.872748 39 H 3.872620 3.407974 2.156583 1.083979 2.147721 40 H 3.395259 3.872409 3.390967 2.142509 1.083531 41 H 8.249745 9.037803 8.659367 7.395337 6.420074 42 H 11.903595 12.895318 12.725606 11.531044 10.419093 43 H 11.025281 12.180223 12.284473 11.250597 9.995010 44 H 7.005765 8.156048 8.468813 7.708610 6.483858 45 H 5.348989 6.434675 6.722378 6.012758 4.838066 46 H 6.463520 7.451603 7.324912 6.167503 4.936045 47 H 6.814238 7.972880 8.120374 7.151896 5.835975 48 H 7.845375 8.948362 8.942545 7.830464 6.547973 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824878 2.428752 1.385025 0.000000 30 C 2.442891 2.786026 2.381061 1.390393 0.000000 31 C 1.394830 2.378990 2.720756 2.393892 1.384243 32 H 5.568581 5.505933 6.289461 7.058162 7.108242 33 H 3.043283 3.528700 3.904796 3.893548 3.448391 34 H 3.196995 3.608714 4.993210 5.876792 5.635251 35 H 2.757156 4.038264 4.996688 5.053522 4.097888 36 H 7.298119 8.317979 9.606202 10.030989 9.208626 37 H 8.314785 9.130354 10.498888 11.138627 10.488035 38 H 10.023546 10.609886 11.994302 12.817768 12.345650 39 H 8.127601 8.172892 9.461398 10.591201 10.563605 40 H 5.889926 6.131143 7.475574 8.480630 8.313554 41 H 2.145783 1.081630 2.146196 3.402921 3.867552 42 H 3.907850 3.404514 2.147308 1.083162 2.162454 43 H 3.409950 3.868941 3.377688 2.162441 1.083413 44 H 2.749485 3.989581 4.924734 4.983160 4.054587 45 H 3.461379 4.470674 5.691552 6.121622 5.429751 46 H 3.331815 3.676410 4.769144 5.475598 5.248962 47 H 4.010640 4.741623 5.665504 5.989803 5.427069 48 H 2.668905 3.203843 3.954948 4.270622 3.877279 31 32 33 34 35 31 C 0.000000 32 H 6.411547 0.000000 33 H 2.987317 4.162022 0.000000 34 H 4.435238 5.003126 4.922514 0.000000 35 H 2.822676 7.125001 4.725378 3.495795 0.000000 36 H 7.845654 8.824498 8.546923 5.244401 5.211698 37 H 9.109297 8.416550 9.236151 5.636329 6.808936 38 H 10.998257 9.131313 10.846902 7.010195 8.930559 39 H 9.417439 7.355652 9.429700 4.989458 8.070302 40 H 7.116580 6.469549 7.529119 2.741094 5.620616 41 H 3.366897 5.163947 4.107038 3.168267 4.520780 42 H 3.386789 7.819087 4.656059 6.930067 6.060896 43 H 2.135444 7.901310 3.969942 6.556881 4.570702 44 H 2.817658 5.160259 2.702794 3.630701 2.565717 45 H 4.112212 4.600923 3.799585 2.536198 3.067840 46 H 4.259672 7.382752 6.172254 2.655970 3.061289 47 H 4.434667 8.582030 6.759855 3.898238 2.513954 48 H 3.078903 7.834744 5.639205 3.749694 2.474047 36 37 38 39 40 36 H 0.000000 37 H 2.329418 0.000000 38 H 4.723697 2.457608 0.000000 39 H 6.294548 4.956771 4.302581 0.000000 40 H 4.751009 4.297721 4.956271 2.472392 0.000000 41 H 8.221969 8.803273 10.078993 7.331851 5.449056 42 H 11.094708 12.221668 13.889379 11.570210 9.502644 43 H 9.717587 11.130336 13.091993 11.524803 9.231641 44 H 5.993263 7.016387 8.956989 8.227529 6.057787 45 H 4.839175 5.462192 7.251679 6.581739 4.537927 46 H 5.815781 6.899176 8.477600 6.391002 4.052119 47 H 5.388880 7.001251 8.904722 7.566400 5.170349 48 H 6.711980 8.125690 9.938303 8.093244 5.707313 41 42 43 44 45 41 H 0.000000 42 H 4.287681 0.000000 43 H 4.950548 2.519193 0.000000 44 H 4.472434 5.980125 4.534310 0.000000 45 H 4.540418 7.176876 6.085402 1.772342 0.000000 46 H 3.515231 6.435476 6.083940 4.762166 4.409127 47 H 4.909813 6.909239 6.008233 4.910384 4.851196 48 H 3.561224 5.171841 4.576286 4.425202 4.754855 46 47 48 46 H 0.000000 47 H 1.776164 0.000000 48 H 1.774338 1.771380 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321795 0.0730436 0.0655415 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0766643427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0342042338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000412 0.000269 -0.000405 Rot= 1.000000 -0.000002 0.000017 0.000013 Ang= 0.00 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 8.22D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2372 2262. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3017 2990. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390237 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004127 0.000057162 -0.000016058 2 9 0.000000455 0.000001857 -0.000000673 3 9 0.000001766 0.000001161 -0.000001278 4 8 -0.000009887 -0.000013415 -0.000011802 5 7 0.000023758 -0.000035384 -0.000035669 6 7 -0.000004289 0.000007823 0.000007194 7 7 0.000002489 0.000002881 0.000002887 8 7 -0.000001035 0.000037413 0.000009125 9 7 0.029601129 -0.017257163 0.026614375 10 6 0.000000609 0.000001660 0.000001142 11 6 -0.000007812 0.000013362 0.000016144 12 6 -0.000004632 0.000018392 0.000009786 13 6 -0.000002364 0.000028777 0.000012338 14 6 0.000007545 0.000042363 0.000010186 15 6 0.000012238 0.000007170 -0.000003784 16 6 -0.000040695 -0.000064926 -0.000033974 17 6 0.000014562 -0.000018337 -0.000006445 18 6 -0.000022706 0.000003922 0.000007839 19 6 -0.029022884 0.016916888 -0.026098287 20 6 0.000060205 -0.000037308 0.000055291 21 6 -0.000047978 0.000068179 -0.000131436 22 6 0.000368220 -0.000147286 -0.000172290 23 6 -0.000666895 0.000385073 -0.000605263 24 6 -0.000082028 0.000004359 0.000425764 25 6 -0.000136389 0.000045551 -0.000040849 26 6 -0.000010158 -0.000032658 -0.000010496 27 6 0.000003920 0.000010398 0.000002300 28 6 -0.000001117 0.000004310 0.000002321 29 6 -0.000000991 -0.000001345 -0.000000952 30 6 0.000004810 0.000011359 0.000004992 31 6 -0.000006117 -0.000008583 -0.000002790 32 1 0.000002258 -0.000002664 -0.000001261 33 1 0.000004720 -0.000007258 -0.000006132 34 1 -0.000001218 0.000002816 0.000014452 35 1 -0.000012209 -0.000014484 0.000003311 36 1 0.000001704 -0.000016195 -0.000007084 37 1 -0.000018327 0.000006264 -0.000013042 38 1 0.000001147 -0.000000349 0.000012741 39 1 0.000003659 -0.000023156 -0.000006213 40 1 -0.000019448 -0.000003222 -0.000014020 41 1 0.000000620 0.000002903 0.000001482 42 1 0.000000981 0.000004015 0.000001491 43 1 -0.000001766 -0.000001126 -0.000000256 44 1 -0.000001290 0.000000154 0.000006310 45 1 0.000004392 -0.000004072 -0.000000623 46 1 -0.000001225 0.000000704 0.000000000 47 1 -0.000001557 0.000001952 0.000001278 48 1 -0.000000295 0.000000064 -0.000002072 ------------------------------------------------------------------- Cartesian Forces: Max 0.029601129 RMS 0.005064450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043386190 RMS 0.002691441 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312165 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27645 -0.00002 0.00000 -0.00002 -0.00002 3.27643 R2 3.24696 0.00004 0.00000 0.00004 0.00004 3.24700 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R6 1.84015 0.00001 0.00000 0.00001 0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46161 0.00002 0.00000 0.00002 0.00002 2.46162 R14 2.60714 0.00001 0.00000 0.00001 0.00001 2.60716 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95537 -0.00001 0.00000 -0.00001 -0.00001 2.95536 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06407 0.00000 0.00000 0.00000 0.00000 2.06407 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 0.00000 0.00000 0.00000 0.00000 2.58137 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78689 0.00006 0.00000 0.00007 0.00007 2.78696 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71320 R33 2.64600 -0.00012 0.00000 -0.00013 -0.00013 2.64586 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61819 0.00015 0.00000 0.00017 0.00017 2.61836 R36 2.04928 0.00001 0.00000 0.00002 0.00002 2.04930 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64390 -0.00030 0.00000 -0.00035 -0.00035 2.64355 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04758 0.00001 0.00000 0.00001 0.00001 2.04759 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 -0.00001 0.00000 -0.00001 -0.00001 1.56306 A2 1.86176 -0.00001 0.00000 -0.00001 -0.00001 1.86175 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95815 0.00002 0.00000 0.00003 0.00003 1.95818 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A17 1.85922 0.00000 0.00000 0.00000 0.00000 1.85922 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89752 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91426 0.00000 0.00000 0.00000 0.00000 1.91426 A22 1.92951 -0.00001 0.00000 -0.00001 -0.00001 1.92951 A23 1.86906 0.00000 0.00000 0.00000 0.00000 1.86906 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90803 0.00000 0.00000 -0.00001 -0.00001 1.90803 A26 1.92713 0.00001 0.00000 0.00001 0.00001 1.92714 A27 1.94387 0.00000 0.00000 0.00000 0.00000 1.94387 A28 1.92711 -0.00001 0.00000 -0.00002 -0.00002 1.92710 A29 1.88458 0.00001 0.00000 0.00001 0.00001 1.88458 A30 1.91477 0.00001 0.00000 0.00001 0.00001 1.91478 A31 1.90258 0.00000 0.00000 0.00000 0.00000 1.90257 A32 1.88974 0.00000 0.00000 0.00000 0.00000 1.88974 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14495 0.00001 0.00000 0.00002 0.00002 2.14497 A41 2.15353 -0.00001 0.00000 -0.00001 -0.00001 2.15352 A42 1.92611 0.00002 0.00000 0.00002 0.00002 1.92613 A43 2.10980 0.00000 0.00000 0.00000 0.00000 2.10979 A44 2.24707 -0.00001 0.00000 -0.00001 -0.00001 2.24705 A45 1.99275 -0.00003 0.00000 -0.00003 -0.00003 1.99272 A46 2.08178 0.00001 0.00000 0.00001 0.00001 2.08180 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20863 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11357 A49 2.09063 0.00004 0.00000 0.00005 0.00005 2.09068 A50 2.07903 -0.00009 0.00000 -0.00010 -0.00010 2.07893 A51 2.10659 -0.00001 0.00000 -0.00002 -0.00002 2.10657 A52 2.10017 -0.00001 0.00000 -0.00002 -0.00002 2.10016 A53 2.07628 0.00003 0.00000 0.00003 0.00003 2.07631 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09519 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09350 0.00003 0.00000 0.00003 0.00003 2.09353 A59 2.09782 -0.00007 0.00000 -0.00008 -0.00008 2.09774 A60 2.08837 0.00009 0.00000 0.00011 0.00011 2.08847 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09502 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09968 A63 2.10633 -0.00001 0.00000 -0.00001 -0.00001 2.10632 A64 2.08509 -0.00001 0.00000 -0.00001 -0.00001 2.08507 A65 2.09175 0.00002 0.00000 0.00003 0.00003 2.09178 A66 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13991 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -1.09890 D33 3.07074 0.00000 0.00000 0.00000 0.00000 3.07074 D34 -1.08961 0.00000 0.00000 0.00000 0.00000 -1.08961 D35 1.02632 0.00000 0.00000 0.00001 0.00001 1.02632 D36 -1.11718 0.00000 0.00000 0.00000 0.00000 -1.11718 D37 1.00566 0.00000 0.00000 0.00000 0.00000 1.00565 D38 3.12158 0.00000 0.00000 0.00000 0.00000 3.12159 D39 -1.03981 -0.00001 0.00000 -0.00001 -0.00001 -1.03982 D40 1.09206 0.00000 0.00000 0.00000 0.00000 1.09205 D41 -3.12816 -0.00001 0.00000 -0.00001 -0.00001 -3.12817 D42 3.12970 -0.00001 0.00000 -0.00001 -0.00001 3.12969 D43 -1.02161 0.00000 0.00000 0.00000 0.00000 -1.02162 D44 1.04135 -0.00001 0.00000 -0.00001 -0.00001 1.04135 D45 1.02530 0.00000 0.00000 -0.00001 -0.00001 1.02530 D46 -3.12601 0.00000 0.00000 0.00000 0.00000 -3.12601 D47 -1.06304 -0.00001 0.00000 -0.00001 -0.00001 -1.06305 D48 -0.02812 -0.00002 0.00000 -0.00002 -0.00002 -0.02814 D49 -3.13822 -0.00001 0.00000 -0.00001 -0.00001 -3.13822 D50 2.04462 -0.00002 0.00000 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-3.11576 0.00000 0.00000 0.00000 0.00000 -3.11576 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D90 0.00076 0.00000 0.00000 0.00000 0.00000 0.00076 D91 0.00655 0.00000 0.00000 0.00000 0.00000 0.00655 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14093 0.00001 0.00000 0.00001 0.00001 3.14094 D94 0.00192 0.00001 0.00000 0.00001 0.00001 0.00193 D95 -0.00450 0.00000 0.00000 0.00001 0.00001 -0.00449 D96 3.13968 0.00001 0.00000 0.00001 0.00001 3.13969 D97 0.00016 -0.00001 0.00000 -0.00001 -0.00001 0.00016 D98 -3.13530 0.00000 0.00000 0.00000 0.00000 -3.13530 D99 3.13917 -0.00001 0.00000 -0.00001 -0.00001 3.13915 D100 0.00370 0.00000 0.00000 0.00000 0.00000 0.00370 D101 -3.11017 0.00001 0.00000 0.00002 0.00002 -3.11015 D102 0.02568 0.00001 0.00000 0.00001 0.00001 0.02569 D103 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.13747 0.00000 0.00000 -0.00001 -0.00001 3.13746 D105 -0.02228 -0.00001 0.00000 -0.00001 -0.00001 -0.02229 D106 3.10898 -0.00001 0.00000 -0.00002 -0.00002 3.10897 D107 -3.13331 0.00000 0.00000 0.00000 0.00000 -3.13331 D108 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D109 3.13965 0.00000 0.00000 0.00000 0.00000 3.13964 D110 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D111 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D112 -3.13594 0.00001 0.00000 0.00001 0.00001 -3.13594 D113 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D120 0.00028 0.00000 0.00000 0.00000 0.00000 0.00029 D121 3.13238 0.00000 0.00000 0.00000 0.00000 3.13238 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00825 0.00000 0.00000 0.00000 0.00000 -0.00826 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043386 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.033005 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.087608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994798 7.921632 6.672741 2 9 0 -2.010002 10.816345 2.839236 3 9 0 2.399119 9.470006 -0.010285 4 8 0 1.072313 8.392714 4.462903 5 7 0 1.122705 11.163086 5.087029 6 7 0 2.150203 10.896774 5.924799 7 7 0 2.717307 12.531852 4.468925 8 7 0 -0.510749 7.361375 6.486277 9 7 0 3.795774 4.287653 11.990786 10 6 0 3.077469 11.742227 5.515298 11 6 0 1.481397 12.132961 4.227544 12 6 0 -0.102487 10.395220 5.143343 13 6 0 -0.064969 9.169056 4.190006 14 6 0 -1.365719 8.319765 4.370491 15 6 0 -1.375548 7.104720 3.431668 16 6 0 -1.498720 7.859365 5.798688 17 6 0 -2.210970 7.231517 8.037185 18 6 0 -0.891305 7.007826 7.764406 19 6 0 2.998286 4.752832 11.273341 20 6 0 0.109816 6.432456 8.681864 21 6 0 -0.116415 6.387198 10.062854 22 6 0 0.824872 5.834209 10.916082 23 6 0 2.018170 5.323423 10.392876 24 6 0 2.260093 5.371563 9.015888 25 6 0 1.309334 5.923067 8.171232 26 6 0 0.058462 9.654017 2.748151 27 6 0 1.181413 9.326185 1.990619 28 6 0 1.303798 9.801114 0.694953 29 6 0 0.342697 10.603640 0.102896 30 6 0 -0.783302 10.937003 0.847334 31 6 0 -0.903942 10.461127 2.141598 32 1 0 4.045880 11.795593 5.992113 33 1 0 0.819460 12.512676 3.462600 34 1 0 0.912539 7.953925 5.317400 35 1 0 -2.220383 8.957959 4.135368 36 1 0 -2.760177 7.015623 8.941397 37 1 0 -1.026425 6.801606 10.482571 38 1 0 0.644051 5.804437 11.984368 39 1 0 3.185998 4.976795 8.613538 40 1 0 1.491006 5.956611 7.103561 41 1 0 1.955397 8.705639 2.421659 42 1 0 0.473331 10.957695 -0.912398 43 1 0 -1.567091 11.561712 0.435999 44 1 0 -0.941098 11.047392 4.897345 45 1 0 -0.211064 10.059664 6.175092 46 1 0 -0.495319 6.483924 3.611173 47 1 0 -2.271348 6.502367 3.599265 48 1 0 -1.368424 7.427461 2.388183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903565 0.000000 3 F 8.726663 5.419663 0.000000 4 O 4.652601 4.243931 4.788568 0.000000 5 N 5.474974 3.871260 5.520721 2.840253 0.000000 6 N 5.990152 5.180200 6.109243 3.093429 1.352233 7 N 7.664142 5.286426 5.435022 4.454044 2.190509 8 N 2.553263 5.242661 7.424216 2.768355 4.367960 9 N 9.359448 12.652340 13.146601 8.996543 10.103402 10 C 7.266983 5.822450 6.012920 4.043194 2.083248 11 C 6.614424 3.981299 5.088491 3.769906 1.344631 12 C 4.101605 3.020739 5.802924 2.419336 1.447026 13 C 4.037813 2.884665 4.879010 1.403778 2.488248 14 C 2.848291 2.998792 5.889674 2.440874 3.845797 15 C 3.714010 3.811780 5.629362 2.952016 5.044979 16 C 1.733810 4.214676 7.178542 2.946013 4.277020 17 C 1.718241 6.317441 9.540730 4.990373 5.939196 18 C 2.539971 6.325630 8.794034 4.083336 5.337674 19 C 8.192915 11.531837 12.244629 7.958654 9.103824 20 C 3.986583 7.605814 9.487943 4.750646 6.027241 21 C 4.704513 8.682378 10.830501 6.065857 7.007379 22 C 6.078911 9.904224 11.622511 6.946272 7.903385 23 C 6.761652 10.171325 11.205580 6.743869 7.940752 24 C 6.293414 9.275257 9.914048 5.591765 7.090227 25 C 4.976473 7.961931 8.983631 4.461731 6.083169 26 C 5.265545 2.374414 3.622362 2.357786 2.979976 27 C 6.429290 3.622962 2.346723 2.644893 3.600751 28 C 7.598969 4.075526 1.344143 4.029222 4.601967 29 C 7.841869 3.614968 2.350916 4.942691 5.075724 30 C 6.922322 2.342439 3.607686 4.794690 4.653921 31 C 5.599283 1.355082 4.064866 3.684070 3.643570 32 H 8.064861 6.897337 6.644468 4.770762 3.124771 33 H 6.777260 3.357376 4.879969 4.247190 2.133569 34 H 4.135853 4.782886 5.735211 0.973771 3.224276 35 H 2.848149 2.275482 6.228036 3.356879 4.116368 36 H 2.454119 7.228044 10.619555 6.053203 6.865448 37 H 4.432127 8.689426 11.355824 6.570596 7.263136 38 H 6.777692 10.760886 12.664452 7.965866 8.747429 39 H 7.116249 9.718093 9.755944 5.776153 7.413747 40 H 4.916233 7.352451 7.985951 3.617040 5.595483 41 H 6.571971 4.511522 2.587565 2.245983 3.719761 42 H 8.875806 4.501297 2.595321 5.985964 6.037962 43 H 7.361079 2.554856 4.506133 5.764110 5.387577 44 H 4.140059 2.330611 6.142477 3.360042 2.075729 45 H 3.545139 3.864800 6.739409 2.712447 2.044593 46 H 4.205663 4.654033 5.514473 2.612737 5.166305 47 H 3.461785 4.388207 6.606739 3.936922 5.954439 48 H 4.609418 3.478448 4.911111 3.345650 5.238738 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.460378 6.420583 0.000000 9 N 9.120558 11.211971 7.635019 0.000000 10 C 1.319964 1.359456 5.745431 9.900433 0.000000 11 C 2.203664 1.320929 5.642567 11.277107 2.087685 12 C 2.436564 3.601565 3.342808 9.969267 3.473456 13 C 3.301743 4.373472 2.956230 9.979259 4.272297 14 C 4.628019 5.867066 2.475083 10.048275 5.724137 15 C 5.746850 6.876127 3.185026 10.389270 6.758501 16 C 4.749357 6.432362 1.302636 8.895553 6.008197 17 C 6.075863 8.069321 2.304979 7.770345 7.394187 18 C 5.268666 7.375441 1.379649 6.872433 6.574512 19 C 8.189882 10.338867 6.483348 1.169233 9.056101 20 C 5.629806 7.858148 2.463451 5.397725 6.857679 21 C 6.526663 8.779453 3.727791 4.840479 7.717351 22 C 7.231803 9.487127 4.872299 3.517539 8.315488 23 C 7.144465 9.356465 5.080373 2.604997 8.131047 24 C 6.332050 8.494330 4.246863 3.518976 7.314888 25 C 5.521892 7.704902 2.867142 4.842102 6.636484 26 C 4.001365 4.279306 4.421968 11.322176 4.596969 27 C 4.345466 4.333275 5.189878 11.498914 4.675002 28 C 5.410006 4.868039 6.540975 12.814212 5.490861 29 C 6.103078 5.330946 7.210285 13.897387 6.170045 30 C 5.864104 5.283344 6.682595 13.760752 6.110959 31 C 4.881618 4.776797 5.351570 12.538166 5.373518 32 H 2.099047 2.151112 6.377254 9.613314 1.080750 33 H 3.231785 2.148227 6.119475 12.216357 3.147342 34 H 3.249785 4.993447 1.934720 8.141785 4.367758 35 H 5.105202 6.104487 3.316429 10.941366 6.141954 36 H 6.948023 8.968535 3.347698 7.727942 8.255729 37 H 6.901786 9.111267 4.068123 5.643428 8.119451 38 H 8.057218 10.297494 5.829804 3.497718 9.111956 39 H 6.583946 8.629970 4.886451 3.500363 7.441904 40 H 5.121448 7.188805 2.522187 5.655293 6.205868 41 H 4.136546 4.405872 4.940653 10.699242 4.477780 42 H 7.040090 6.039208 8.285066 14.900343 6.979419 43 H 6.662383 5.963366 7.440736 14.669197 6.885042 44 H 3.261057 3.971284 4.036908 10.883425 4.124748 45 H 2.517733 4.195006 2.732656 9.121028 3.752438 46 H 5.641356 6.901748 3.006058 9.667212 6.636283 47 H 6.653498 7.873861 3.488903 10.589266 7.728982 48 H 6.076554 6.861303 4.187404 11.346246 6.939885 11 12 13 14 15 11 C 0.000000 12 C 2.523315 0.000000 13 C 3.343260 1.553621 0.000000 14 C 4.760984 2.549621 1.563912 0.000000 15 C 5.837701 3.921467 2.560112 1.535519 0.000000 16 C 5.441802 2.968081 2.521664 1.506454 2.487457 17 C 7.222956 4.777975 4.812501 3.917063 4.682392 18 C 6.663791 4.355071 4.257943 3.669456 4.360791 19 C 10.315547 8.889782 8.891581 8.911616 9.281898 20 C 7.363284 5.316926 5.262729 4.932248 5.497527 21 C 8.343719 6.345552 6.498595 6.139917 6.787701 22 C 9.210964 7.415345 7.559969 7.336310 7.903955 23 C 9.201590 7.601178 7.589727 7.529800 7.946619 24 C 8.321725 6.768716 6.566278 6.589243 6.885145 25 C 7.358334 5.582249 5.317454 5.229312 5.573900 26 C 3.218464 2.512415 1.526227 2.537815 3.003746 27 C 3.601640 3.568039 2.532876 3.628299 3.680974 28 C 4.236538 4.703060 3.806365 4.778106 4.683913 29 C 4.544027 5.064359 4.350711 5.132946 5.125966 30 C 4.240871 4.383232 3.849037 4.427389 4.660035 31 C 3.582741 3.107594 2.563064 3.125161 3.626591 32 H 3.131149 4.459866 5.200516 6.632982 7.612624 33 H 1.080500 2.856308 3.534279 4.814537 5.836522 34 H 4.356114 2.649622 1.924340 2.494181 3.084230 35 H 4.877736 2.750858 2.166416 1.092257 2.154863 36 H 8.148528 5.736742 5.871724 4.953633 5.681747 37 H 8.592897 6.501929 6.791583 6.306937 7.066046 38 H 10.045879 8.272378 8.519123 8.266630 8.883591 39 H 8.564656 7.226045 6.907350 7.063783 7.224095 40 H 6.813140 5.107145 4.607566 4.605980 4.797716 41 H 3.902875 3.807510 2.724644 3.869969 3.831221 42 H 5.368095 6.109004 5.433555 6.184633 6.093822 43 H 4.898511 5.066049 4.698270 5.102058 5.373593 44 H 2.737805 1.090464 2.189994 2.810307 4.228665 45 H 3.309974 1.090364 2.180617 2.759902 4.196914 46 H 6.016555 4.219016 2.780320 2.168980 1.091977 47 H 6.795691 4.716189 3.511170 2.172071 1.092418 48 H 5.800556 4.242769 2.824661 2.173881 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431536 0.000000 18 C 2.226683 1.366002 0.000000 19 C 7.735983 6.614600 5.703205 0.000000 20 C 3.596688 2.537747 1.474796 4.228493 0.000000 21 C 4.718173 3.033706 2.503697 3.719918 1.400130 22 C 5.973949 4.410993 3.775673 2.453719 2.420937 23 C 6.317126 5.203435 4.267449 1.435764 2.792729 24 C 5.537888 4.940414 3.764953 2.454354 2.420900 25 C 4.154923 3.757999 2.486971 3.720899 1.399666 26 C 3.866700 6.244415 5.750408 10.263676 6.752040 27 C 4.882218 7.242711 6.558015 10.506451 7.368496 28 C 6.137801 8.536088 7.911896 11.843089 8.750097 29 C 6.585128 8.991406 8.552857 12.886542 9.542101 30 C 5.873634 8.213575 7.955876 12.698267 9.081214 31 C 4.527387 6.848113 6.598592 11.454289 7.748095 32 H 6.802492 8.010074 7.102080 8.865062 7.175695 33 H 5.699523 7.615837 7.192747 11.223641 8.044462 34 H 2.460640 4.204214 3.183833 7.076056 3.778736 35 H 2.119986 4.266716 4.328901 9.791234 5.699001 36 H 3.489957 1.079740 2.208631 6.611965 2.940119 37 H 4.825006 2.750979 2.729324 4.584876 2.160986 38 H 6.861256 5.076215 4.649037 2.674668 3.403873 39 H 6.178930 5.877349 4.633629 2.675808 3.403897 40 H 3.776457 4.025130 2.686480 4.594349 2.150617 41 H 4.904225 7.146033 6.287386 9.750107 6.911129 42 H 7.650313 10.059071 9.630712 13.905681 10.614131 43 H 6.516938 8.771727 8.654485 13.588653 9.854723 44 H 3.359594 5.102163 4.953848 9.787418 6.060085 45 H 2.577024 3.932611 3.507472 8.028358 4.420803 46 H 2.771980 4.805408 4.204833 8.597138 5.106931 47 H 2.697380 4.497827 4.416832 9.472136 5.613167 48 H 3.440212 5.714849 5.413640 10.255136 6.541073 21 22 23 24 25 21 C 0.000000 22 C 1.385575 0.000000 23 C 2.407694 1.399503 0.000000 24 C 2.788449 2.425828 1.398907 0.000000 25 C 2.413796 2.788692 2.407846 1.386197 0.000000 26 C 8.012963 9.049499 9.002018 7.903867 6.700335 27 C 8.688094 9.590877 9.344527 8.133694 7.056738 28 C 10.071217 10.974388 10.705595 9.474881 8.422235 29 C 10.825430 11.828143 11.686385 10.511539 9.377644 30 C 10.299091 11.401948 11.422692 10.342226 9.119110 31 C 8.942226 10.069198 10.149794 9.119793 7.864418 32 H 7.946470 8.376066 8.085006 7.321230 6.835482 33 H 9.053214 10.007814 10.057384 9.160235 8.113824 34 H 5.102227 5.987163 5.822578 4.707791 3.525080 35 H 6.794894 8.062846 8.386393 7.533683 6.160980 36 H 2.939738 4.260012 5.272849 5.283142 4.283428 37 H 1.084442 2.133329 3.385651 3.872646 3.401454 38 H 2.147122 1.083889 2.156948 3.407469 3.872554 39 H 3.872427 3.407607 2.156389 1.083987 2.147774 40 H 3.395089 3.872213 3.390932 2.142608 1.083537 41 H 8.249573 9.037612 8.659309 7.395455 6.420102 42 H 11.903504 12.895217 12.725595 11.531185 10.419151 43 H 11.025262 12.180227 12.284533 11.250768 9.995098 44 H 7.005712 8.156049 8.468881 7.708764 6.483941 45 H 5.348893 6.434643 6.722437 6.012905 4.838142 46 H 6.463522 7.451627 7.325018 6.167705 4.936140 47 H 6.814322 7.973007 8.120531 7.152096 5.836074 48 H 7.845397 8.948411 8.942656 7.830665 6.548072 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824880 2.428752 1.385025 0.000000 30 C 2.442892 2.786026 2.381061 1.390393 0.000000 31 C 1.394831 2.378990 2.720757 2.393893 1.384244 32 H 5.568585 5.505915 6.289425 7.058129 7.108229 33 H 3.043269 3.528663 3.904744 3.893499 3.448363 34 H 3.197000 3.608721 4.993217 5.876799 5.635257 35 H 2.757173 4.038286 4.996721 5.053561 4.097924 36 H 7.298092 8.317941 9.606180 10.030992 9.208643 37 H 8.314715 9.130241 10.498784 11.138564 10.488012 38 H 10.023467 10.609735 11.994148 12.817665 12.345610 39 H 8.127771 8.173042 9.461540 10.591354 10.563775 40 H 5.890042 6.131236 7.475661 8.480731 8.313673 41 H 2.145782 1.081630 2.146196 3.402920 3.867551 42 H 3.907852 3.404513 2.147308 1.083162 2.162455 43 H 3.409951 3.868940 3.377687 2.162441 1.083413 44 H 2.749481 3.989569 4.924720 4.983150 4.054586 45 H 3.461375 4.470659 5.691536 6.121611 5.429749 46 H 3.331812 3.676421 4.769162 5.475613 5.248966 47 H 4.010649 4.741650 5.665548 5.989847 5.427099 48 H 2.668919 3.203884 3.955000 4.270665 3.877301 31 32 33 34 35 31 C 0.000000 32 H 6.411552 0.000000 33 H 2.987308 4.162022 0.000000 34 H 4.435244 5.003147 4.922515 0.000000 35 H 2.822703 7.125007 4.725386 3.495782 0.000000 36 H 7.845660 8.824331 8.546848 5.244293 5.211714 37 H 9.109277 8.416199 9.235994 5.636170 6.808993 38 H 10.998235 9.130910 10.846739 7.010053 8.930649 39 H 9.417618 7.355765 9.429855 4.989634 8.070480 40 H 7.116707 6.469654 7.529247 2.741215 5.620736 41 H 3.366896 5.163921 4.106999 3.168272 4.520797 42 H 3.386790 7.819044 4.656004 6.930074 6.060939 43 H 2.135444 7.901300 3.969921 6.556888 4.570739 44 H 2.817663 5.160259 2.702797 3.630696 2.565718 45 H 4.112216 4.600924 3.799586 2.536189 3.067832 46 H 4.259667 7.382763 6.172241 2.655971 3.061287 47 H 4.434679 8.582036 6.759851 3.898224 2.513949 48 H 3.078908 7.834767 5.639203 3.749702 2.474048 36 37 38 39 40 36 H 0.000000 37 H 2.329574 0.000000 38 H 4.723919 2.457688 0.000000 39 H 6.294546 4.956585 4.302206 0.000000 40 H 4.750969 4.297579 4.956084 2.472462 0.000000 41 H 8.221909 8.803120 10.078790 7.331987 5.449131 42 H 11.094718 12.221606 13.889268 11.570358 9.502742 43 H 9.717622 11.130343 13.091990 11.524979 9.231766 44 H 5.993210 7.016319 8.956962 8.227707 6.057935 45 H 4.839071 5.462063 7.251611 6.581915 4.538077 46 H 5.815804 6.899211 8.477633 6.391181 4.052199 47 H 5.388948 7.001377 8.904864 7.566567 5.170420 48 H 6.712019 8.125747 9.938361 8.093428 5.707410 41 42 43 44 45 41 H 0.000000 42 H 4.287681 0.000000 43 H 4.950547 2.519193 0.000000 44 H 4.472417 5.980114 4.534313 0.000000 45 H 4.540396 7.176863 6.085404 1.772342 0.000000 46 H 3.515248 6.435495 6.083942 4.762162 4.409126 47 H 4.909841 6.909292 6.008261 4.910379 4.851187 48 H 3.561270 5.171890 4.576300 4.425200 4.754855 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774339 1.771381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320329 0.0729920 0.0654904 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.1992973502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1568472676 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000626 -0.000231 0.000348 Rot= 1.000000 0.000000 -0.000014 -0.000018 Ang= 0.00 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 7.11D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 3649 3646. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3649 3646. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438200 A.U. after 11 cycles NFock= 11 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 0.000013038 0.000031905 0.000029431 2 9 -0.000000077 0.000000398 0.000001531 3 9 -0.000001323 0.000001792 0.000001025 4 8 -0.000014130 -0.000019942 -0.000001460 5 7 0.000021225 -0.000037085 -0.000034702 6 7 -0.000003288 0.000006231 0.000008807 7 7 -0.000000946 0.000001204 0.000002691 8 7 0.000011698 0.000021075 0.000010685 9 7 -0.015239453 0.008881046 -0.013705669 10 6 0.000000462 0.000000730 0.000002031 11 6 -0.000006453 0.000016271 0.000013675 12 6 -0.000001683 0.000021006 0.000009265 13 6 0.000002336 0.000034614 0.000010380 14 6 0.000006593 0.000046248 0.000006417 15 6 0.000010932 0.000001372 -0.000000780 16 6 -0.000003558 -0.000077214 -0.000020939 17 6 -0.000014063 -0.000007187 -0.000001687 18 6 0.000014857 0.000005154 -0.000005264 19 6 0.014942844 -0.008711424 0.013435305 20 6 -0.000036488 0.000009825 -0.000026382 21 6 0.000040450 -0.000001927 0.000071982 22 6 -0.000181487 0.000086446 0.000089251 23 6 0.000340184 -0.000204299 0.000309419 24 6 0.000052249 0.000017297 -0.000218188 25 6 0.000059468 -0.000049186 0.000016303 26 6 -0.000012629 -0.000033251 -0.000012747 27 6 0.000004734 0.000009509 0.000003517 28 6 0.000002229 0.000003382 0.000000794 29 6 -0.000002103 -0.000000971 -0.000000293 30 6 0.000005628 0.000010814 0.000004688 31 6 -0.000005746 -0.000008283 -0.000003257 32 1 0.000002043 -0.000002719 -0.000001220 33 1 0.000004868 -0.000006931 -0.000006029 34 1 0.000008379 0.000010669 0.000000478 35 1 -0.000012466 -0.000014093 0.000004388 36 1 -0.000004127 -0.000014564 -0.000003286 37 1 0.000007050 -0.000008390 0.000005010 38 1 0.000002000 0.000001802 -0.000007073 39 1 -0.000014833 -0.000015730 -0.000001885 40 1 0.000000963 -0.000013746 0.000003751 41 1 0.000001130 0.000002889 0.000000636 42 1 0.000000901 0.000003928 0.000001675 43 1 -0.000001698 -0.000001139 -0.000000097 44 1 -0.000001381 -0.000000055 0.000006174 45 1 0.000005216 -0.000001628 0.000000583 46 1 -0.000001426 0.000000971 -0.000000418 47 1 -0.000001397 0.000001276 -0.000000005 48 1 -0.000000723 0.000001908 0.000001490 ------------------------------------------------------------------- Cartesian Forces: Max 0.015239453 RMS 0.002607459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022337345 RMS 0.001385703 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312293 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27643 0.00001 0.00000 0.00002 0.00002 3.27645 R2 3.24700 -0.00002 0.00000 -0.00004 -0.00004 3.24696 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65276 0.00000 0.00000 0.00000 0.00000 2.65276 R6 1.84016 -0.00001 0.00000 -0.00001 -0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54099 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46162 -0.00001 0.00000 -0.00002 -0.00002 2.46161 R14 2.60716 -0.00001 0.00000 -0.00002 -0.00002 2.60714 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95536 0.00000 0.00000 0.00001 0.00001 2.95537 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06407 0.00000 0.00000 0.00000 0.00000 2.06407 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 0.00000 0.00000 0.00000 0.00000 2.58137 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78696 -0.00003 0.00000 -0.00007 -0.00007 2.78689 R32 2.71320 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64586 0.00006 0.00000 0.00013 0.00013 2.64599 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61836 -0.00008 0.00000 -0.00017 -0.00017 2.61819 R36 2.04930 -0.00001 0.00000 -0.00001 -0.00001 2.04928 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64355 0.00016 0.00000 0.00035 0.00035 2.64390 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04759 0.00000 0.00000 -0.00001 -0.00001 2.04758 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56306 0.00000 0.00000 0.00001 0.00001 1.56307 A2 1.86175 0.00001 0.00000 0.00001 0.00001 1.86176 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95818 -0.00001 0.00000 -0.00003 -0.00003 1.95815 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A17 1.85922 0.00000 0.00000 0.00000 0.00000 1.85922 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91426 0.00000 0.00000 0.00000 0.00000 1.91426 A22 1.92951 0.00000 0.00000 0.00000 0.00000 1.92951 A23 1.86906 0.00000 0.00000 0.00000 0.00000 1.86906 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90803 0.00000 0.00000 0.00000 0.00000 1.90802 A26 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A27 1.94387 0.00000 0.00000 0.00000 0.00000 1.94387 A28 1.92710 0.00000 0.00000 0.00001 0.00001 1.92711 A29 1.88458 0.00000 0.00000 0.00000 0.00000 1.88458 A30 1.91478 0.00000 0.00000 0.00000 0.00000 1.91478 A31 1.90257 0.00000 0.00000 0.00001 0.00001 1.90258 A32 1.88974 0.00000 0.00000 -0.00001 -0.00001 1.88974 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14497 -0.00001 0.00000 -0.00001 -0.00001 2.14495 A41 2.15352 0.00001 0.00000 0.00001 0.00001 2.15353 A42 1.92613 -0.00001 0.00000 -0.00002 -0.00002 1.92611 A43 2.10979 0.00000 0.00000 0.00001 0.00001 2.10980 A44 2.24705 0.00000 0.00000 0.00001 0.00001 2.24706 A45 1.99272 0.00002 0.00000 0.00004 0.00004 1.99275 A46 2.08180 -0.00001 0.00000 -0.00001 -0.00001 2.08178 A47 2.20863 -0.00001 0.00000 -0.00002 -0.00002 2.20860 A48 2.11357 -0.00002 0.00000 -0.00005 -0.00005 2.11352 A49 2.09068 -0.00002 0.00000 -0.00006 -0.00006 2.09063 A50 2.07893 0.00005 0.00000 0.00011 0.00011 2.07903 A51 2.10657 0.00001 0.00000 0.00001 0.00001 2.10658 A52 2.10016 0.00001 0.00000 0.00001 0.00001 2.10017 A53 2.07631 -0.00001 0.00000 -0.00003 -0.00003 2.07628 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09519 0.00002 0.00000 0.00006 0.00006 2.09525 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09353 -0.00002 0.00000 -0.00003 -0.00003 2.09350 A59 2.09774 0.00004 0.00000 0.00009 0.00009 2.09782 A60 2.08847 -0.00005 0.00000 -0.00011 -0.00011 2.08836 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09968 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10632 0.00001 0.00000 0.00001 0.00001 2.10633 A64 2.08507 0.00001 0.00000 0.00001 0.00001 2.08509 A65 2.09178 -0.00001 0.00000 -0.00002 -0.00002 2.09175 A66 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A67 2.13991 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14105 -0.00001 0.00000 -0.00002 -0.00002 3.14103 A85 3.14235 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00042 0.00000 0.00000 -0.00001 -0.00001 0.00042 D2 3.12618 0.00002 0.00000 0.00005 0.00005 3.12623 D3 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D4 -3.11365 0.00001 0.00000 0.00002 0.00002 -3.11363 D5 1.25121 -0.00001 0.00000 -0.00001 -0.00001 1.25119 D6 -0.86306 -0.00001 0.00000 -0.00002 -0.00002 -0.86308 D7 -2.96328 -0.00001 0.00000 -0.00002 -0.00002 -2.96330 D8 0.00557 0.00000 0.00000 0.00000 0.00000 0.00557 D9 3.08487 0.00001 0.00000 0.00002 0.00002 3.08489 D10 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D11 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D12 -3.07936 -0.00001 0.00000 -0.00002 -0.00002 -3.07938 D13 0.06929 -0.00001 0.00000 -0.00003 -0.00003 0.06926 D14 -1.58793 -0.00001 0.00000 -0.00002 -0.00002 -1.58796 D15 2.55356 -0.00001 0.00000 -0.00002 -0.00002 2.55354 D16 0.50933 -0.00001 0.00000 -0.00002 -0.00002 0.50931 D17 1.47779 0.00000 0.00000 0.00001 0.00001 1.47780 D18 -0.66390 0.00000 0.00000 0.00001 0.00001 -0.66389 D19 -2.70813 0.00000 0.00000 0.00001 0.00001 -2.70812 D20 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D21 3.13189 0.00000 0.00000 0.00000 0.00000 3.13190 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13565 0.00000 0.00000 0.00000 0.00000 -3.13565 D24 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D25 3.13891 0.00000 0.00000 0.00001 0.00001 3.13891 D26 -0.00859 0.00000 0.00000 0.00001 0.00001 -0.00858 D27 -3.13425 -0.00002 0.00000 -0.00005 -0.00005 -3.13430 D28 0.01504 0.00000 0.00000 0.00000 0.00000 0.01503 D29 -3.13642 0.00000 0.00000 0.00000 0.00000 -3.13642 D30 0.94553 0.00000 0.00000 0.00000 0.00000 0.94552 D31 3.06836 0.00000 0.00000 0.00000 0.00000 3.06836 D32 -1.09890 0.00000 0.00000 0.00000 0.00000 -1.09889 D33 3.07074 0.00000 0.00000 0.00000 0.00000 3.07074 D34 -1.08961 0.00000 0.00000 0.00001 0.00001 -1.08960 D35 1.02632 0.00000 0.00000 0.00000 0.00000 1.02633 D36 -1.11718 0.00000 0.00000 0.00000 0.00000 -1.11718 D37 1.00565 0.00000 0.00000 0.00001 0.00001 1.00566 D38 3.12159 0.00000 0.00000 0.00000 0.00000 3.12159 D39 -1.03982 0.00000 0.00000 -0.00001 -0.00001 -1.03983 D40 1.09205 0.00000 0.00000 0.00000 0.00000 1.09205 D41 -3.12817 0.00000 0.00000 -0.00001 -0.00001 -3.12818 D42 3.12969 0.00000 0.00000 -0.00001 -0.00001 3.12968 D43 -1.02162 0.00000 0.00000 -0.00001 -0.00001 -1.02162 D44 1.04135 -0.00001 0.00000 -0.00001 -0.00001 1.04133 D45 1.02530 0.00000 0.00000 -0.00001 -0.00001 1.02529 D46 -3.12601 0.00000 0.00000 -0.00001 -0.00001 -3.12601 D47 -1.06305 0.00000 0.00000 -0.00001 -0.00001 -1.06306 D48 -0.02814 -0.00002 0.00000 -0.00004 -0.00004 -0.02818 D49 -3.13822 -0.00001 0.00000 -0.00001 -0.00001 -3.13824 D50 2.04459 -0.00002 0.00000 -0.00004 -0.00004 2.04455 D51 -1.06549 -0.00001 0.00000 -0.00002 -0.00002 -1.06551 D52 -2.12987 -0.00002 0.00000 -0.00004 -0.00004 -2.12992 D53 1.04323 -0.00001 0.00000 -0.00002 -0.00002 1.04321 D54 1.00570 0.00000 0.00000 0.00000 0.00000 1.00570 D55 3.10254 0.00000 0.00000 0.00000 0.00000 3.10254 D56 -1.08948 0.00000 0.00000 0.00000 0.00000 -1.08948 D57 -1.13328 0.00000 0.00000 -0.00001 -0.00001 -1.13328 D58 0.96356 0.00000 0.00000 -0.00001 -0.00001 0.96356 D59 3.05473 0.00000 0.00000 0.00000 0.00000 3.05472 D60 3.08334 0.00000 0.00000 0.00000 0.00000 3.08335 D61 -1.10300 0.00000 0.00000 0.00000 0.00000 -1.10300 D62 0.98816 0.00000 0.00000 0.00000 0.00000 0.98816 D63 2.37521 -0.00004 0.00000 -0.00008 -0.00008 2.37514 D64 -0.78375 -0.00001 0.00000 -0.00002 -0.00002 -0.78376 D65 -1.75907 -0.00003 0.00000 -0.00008 -0.00008 -1.75915 D66 1.36515 -0.00001 0.00000 -0.00002 -0.00002 1.36513 D67 0.31542 -0.00003 0.00000 -0.00008 -0.00008 0.31534 D68 -2.84354 -0.00001 0.00000 -0.00002 -0.00002 -2.84356 D69 -0.01442 0.00000 0.00000 0.00000 0.00000 -0.01442 D70 3.13789 0.00000 0.00000 -0.00001 -0.00001 3.13788 D71 3.10506 -0.00001 0.00000 -0.00002 -0.00002 3.10505 D72 -0.02582 -0.00001 0.00000 -0.00003 -0.00003 -0.02584 D73 2.84372 -0.00005 0.00000 -0.00011 -0.00011 2.84361 D74 -0.29614 -0.00005 0.00000 -0.00011 -0.00011 -0.29625 D75 -0.30907 -0.00004 0.00000 -0.00010 -0.00010 -0.30918 D76 2.83425 -0.00004 0.00000 -0.00010 -0.00010 2.83415 D77 3.13175 0.00001 0.00000 0.00001 0.00001 3.13176 D78 -0.02859 0.00000 0.00000 0.00000 0.00000 -0.02859 D79 -0.01157 0.00000 0.00000 0.00001 0.00001 -0.01156 D80 3.11128 0.00000 0.00000 0.00000 0.00000 3.11128 D81 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D82 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00006 D83 0.00778 0.00000 0.00000 0.00000 0.00000 0.00778 D84 -3.13993 -0.00001 0.00000 -0.00002 -0.00002 -3.13995 D85 0.00734 -0.00001 0.00000 -0.00002 -0.00002 0.00732 D86 3.13928 0.00000 0.00000 -0.00001 -0.00001 3.13928 D87 -3.11576 0.00000 0.00000 -0.00001 -0.00001 -3.11577 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13852 0.00001 0.00000 0.00002 0.00002 3.13854 D90 0.00076 0.00000 0.00000 0.00001 0.00001 0.00077 D91 0.00655 0.00000 0.00000 0.00001 0.00001 0.00656 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14094 0.00000 0.00000 0.00000 0.00000 3.14094 D94 0.00193 0.00001 0.00000 0.00001 0.00001 0.00195 D95 -0.00449 0.00000 0.00000 0.00001 0.00001 -0.00449 D96 3.13969 0.00001 0.00000 0.00002 0.00002 3.13971 D97 0.00016 -0.00001 0.00000 -0.00001 -0.00001 0.00014 D98 -3.13530 0.00000 0.00000 0.00001 0.00001 -3.13529 D99 3.13915 -0.00001 0.00000 -0.00003 -0.00003 3.13913 D100 0.00370 0.00000 0.00000 -0.00001 -0.00001 0.00369 D101 -3.11015 0.00001 0.00000 0.00003 0.00003 -3.11012 D102 0.02569 0.00001 0.00000 0.00001 0.00001 0.02570 D103 0.00162 0.00000 0.00000 0.00001 0.00001 0.00163 D104 3.13746 0.00000 0.00000 -0.00001 -0.00001 3.13745 D105 -0.02229 -0.00001 0.00000 -0.00002 -0.00002 -0.02231 D106 3.10897 -0.00001 0.00000 -0.00003 -0.00003 3.10894 D107 -3.13331 0.00000 0.00000 0.00000 0.00000 -3.13331 D108 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00206 D109 3.13964 0.00000 0.00000 -0.00001 -0.00001 3.13964 D110 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00015 D111 0.00385 0.00000 0.00000 0.00001 0.00001 0.00386 D112 -3.13594 0.00001 0.00000 0.00001 0.00001 -3.13593 D113 -3.14079 0.00000 0.00000 0.00001 0.00001 -3.14079 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14033 0.00000 0.00000 0.00001 0.00001 -3.14032 D120 0.00029 0.00000 0.00000 0.00001 0.00001 0.00029 D121 3.13238 0.00000 0.00000 -0.00001 -0.00001 3.13237 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00826 0.00000 0.00000 -0.00001 -0.00001 -0.00827 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022337 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032909 0.000006 NO RMS Displacement 0.003123 0.000004 NO Predicted change in Energy=-6.451674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994207 7.921207 6.673379 2 9 0 -2.009979 10.815868 2.839794 3 9 0 2.399097 9.470088 -0.010057 4 8 0 1.072700 8.392533 4.463188 5 7 0 1.122918 11.162905 5.087325 6 7 0 2.150499 10.896684 5.925024 7 7 0 2.717349 12.531819 4.469114 8 7 0 -0.510156 7.361008 6.486690 9 7 0 3.778359 4.298316 11.974330 10 6 0 3.077658 11.742224 5.515459 11 6 0 1.481459 12.132817 4.227819 12 6 0 -0.102206 10.394942 5.143741 13 6 0 -0.064671 9.168784 4.190395 14 6 0 -1.365342 8.319387 4.370985 15 6 0 -1.375154 7.104356 3.432145 16 6 0 -1.498196 7.858952 5.799185 17 6 0 -2.210262 7.231148 8.037756 18 6 0 -0.890617 7.007488 7.764845 19 6 0 2.998876 4.752942 11.273150 20 6 0 0.110567 6.432182 8.682215 21 6 0 -0.115572 6.387099 10.063297 22 6 0 0.825690 5.834222 10.916479 23 6 0 2.019037 5.323281 10.393055 24 6 0 2.260874 5.371245 9.015859 25 6 0 1.310040 5.922688 8.171390 26 6 0 0.058600 9.653765 2.748534 27 6 0 1.181535 9.326071 1.990920 28 6 0 1.303784 9.801051 0.695259 29 6 0 0.342557 10.603490 0.103288 30 6 0 -0.783429 10.936711 0.847810 31 6 0 -0.903931 10.460786 2.142068 32 1 0 4.046098 11.795677 5.992204 33 1 0 0.819435 12.512471 3.462920 34 1 0 0.913054 7.953735 5.317697 35 1 0 -2.220076 8.957520 4.135948 36 1 0 -2.759383 7.015244 8.942021 37 1 0 -1.025522 6.801589 10.483042 38 1 0 0.644990 5.804575 11.984781 39 1 0 3.186691 4.976383 8.613421 40 1 0 1.491533 5.956124 7.103691 41 1 0 1.955620 8.705606 2.421894 42 1 0 0.473087 10.957592 -0.912002 43 1 0 -1.567314 11.561346 0.436544 44 1 0 -0.940893 11.047045 4.897819 45 1 0 -0.210664 10.059374 6.175499 46 1 0 -0.494861 6.483626 3.611566 47 1 0 -2.270893 6.501928 3.599805 48 1 0 -1.368141 7.427116 2.388667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903482 0.000000 3 F 8.726687 5.419661 0.000000 4 O 4.652614 4.243922 4.788567 0.000000 5 N 5.474933 3.871289 5.520649 2.840251 0.000000 6 N 5.990117 5.180227 6.109186 3.093443 1.352233 7 N 7.664098 5.286473 5.434929 4.454054 2.190507 8 N 2.553269 5.242650 7.424263 2.768399 4.368017 9 N 9.332367 12.626286 13.125361 8.972204 10.079920 10 C 7.266945 5.822488 6.012850 4.043211 2.083246 11 C 6.614379 3.981345 5.088396 3.769909 1.344631 12 C 4.101564 3.020753 5.802887 2.419338 1.447024 13 C 4.037801 2.884655 4.879009 1.403779 2.488246 14 C 2.848292 2.998753 5.889706 2.440882 3.845800 15 C 3.714051 3.811720 5.629423 2.952023 5.044979 16 C 1.733822 4.214649 7.178575 2.946032 4.277042 17 C 1.718219 6.317368 9.540772 4.990409 5.939179 18 C 2.539935 6.325572 8.794072 4.083368 5.337689 19 C 8.192242 11.531227 12.244262 7.958163 9.103366 20 C 3.986506 7.605741 9.487983 4.750669 6.027256 21 C 4.704420 8.682267 10.830551 6.065886 7.007316 22 C 6.078735 9.904073 11.622578 6.946289 7.903306 23 C 6.761495 10.171196 11.205587 6.743825 7.940718 24 C 6.293281 9.275122 9.913968 5.591667 7.090250 25 C 4.976409 7.961887 8.983661 4.461751 6.083284 26 C 5.265529 2.374412 3.622359 2.357784 2.979970 27 C 6.429300 3.622961 2.346721 2.644892 3.600711 28 C 7.598978 4.075526 1.344142 4.029220 4.601913 29 C 7.841857 3.614968 2.350916 4.942689 5.075680 30 C 6.922287 2.342441 3.607685 4.794686 4.653903 31 C 5.599240 1.355082 4.064864 3.684066 3.643574 32 H 8.064825 6.897375 6.644405 4.770783 3.124770 33 H 6.777212 3.357429 4.879856 4.247183 2.133570 34 H 4.135894 4.782880 5.735208 0.973764 3.224265 35 H 2.848119 2.275437 6.228068 3.356884 4.116364 36 H 2.454108 7.227967 10.619598 6.053240 6.865422 37 H 4.432019 8.689237 11.355793 6.570562 7.262963 38 H 6.777526 10.760701 12.664477 7.965853 8.747285 39 H 7.116126 9.718011 9.755924 5.776112 7.413876 40 H 4.916155 7.352450 7.986051 3.617149 5.595728 41 H 6.572001 4.511521 2.587564 2.245984 3.719708 42 H 8.875797 4.501297 2.595320 5.985962 6.037910 43 H 7.361029 2.554858 4.506132 5.764106 5.387566 44 H 4.139997 2.330634 6.142440 3.360044 2.075729 45 H 3.545103 3.864809 6.739378 2.712451 2.044589 46 H 4.205718 4.653981 5.514535 2.612745 5.166306 47 H 3.461848 4.388141 6.606805 3.936932 5.954442 48 H 4.609444 3.478378 4.911180 3.345651 5.238726 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.460444 6.420646 0.000000 9 N 9.098489 11.191273 7.608261 0.000000 10 C 1.319963 1.359456 5.745498 9.880271 0.000000 11 C 2.203666 1.320928 5.642623 11.254493 2.087686 12 C 2.436560 3.601563 3.342857 9.944072 3.473453 13 C 3.301750 4.373480 2.956261 9.953893 4.272308 14 C 4.628028 5.867076 2.475084 10.021853 5.724149 15 C 5.746863 6.876136 3.185018 10.363469 6.758517 16 C 4.749382 6.432387 1.302626 8.868629 6.008223 17 C 6.075856 8.069304 2.305001 7.743494 7.394179 18 C 5.268698 7.375466 1.379640 6.845342 6.574546 19 C 8.189492 10.338525 6.482709 1.142774 9.055787 20 C 5.629849 7.858187 2.463401 5.370671 6.857734 21 C 6.526618 8.779403 3.727776 4.814329 7.717312 22 C 7.231754 9.487080 4.872227 3.492322 8.315459 23 C 7.144468 9.356481 5.080240 2.578022 8.131079 24 C 6.332134 8.494415 4.246700 3.493779 7.315005 25 C 5.522062 7.705062 2.867070 4.815967 6.636674 26 C 4.001372 4.279315 4.421993 11.297467 4.596982 27 C 4.345445 4.333242 5.189918 11.475640 4.674981 28 C 5.409970 4.867981 6.541014 12.791445 5.490820 29 C 6.103050 5.330903 7.210314 13.873774 6.170015 30 C 5.864097 5.283338 6.682611 13.735998 6.110956 31 C 4.881629 4.776818 5.351581 12.512923 5.373537 32 H 2.099047 2.151112 6.377324 9.595203 1.080750 33 H 3.231787 2.148227 6.119523 12.193099 3.147343 34 H 3.249780 4.993439 1.934786 8.116823 4.367753 35 H 5.105201 6.104488 3.316423 10.914652 6.141955 36 H 6.948006 8.968505 3.347719 7.701862 8.255707 37 H 6.901627 9.111089 4.068094 5.618504 8.119288 38 H 8.057095 10.297365 5.829738 3.476626 9.111842 39 H 6.584159 8.630190 4.886318 3.479304 7.442168 40 H 5.121780 7.189116 2.522132 5.630367 6.206225 41 H 4.136510 4.405820 4.940705 10.676873 4.477740 42 H 7.040052 6.039148 8.285097 14.877108 6.979376 43 H 6.662380 5.963369 7.440745 14.644054 6.885046 44 H 3.261052 3.971281 4.036944 10.857886 4.124742 45 H 2.517721 4.194996 2.732712 9.095523 3.752425 46 H 5.641374 6.901762 3.006055 9.642189 6.636305 47 H 6.653513 7.873871 3.488885 10.563239 7.728999 48 H 6.076558 6.861304 4.187398 11.320813 6.939893 11 12 13 14 15 11 C 0.000000 12 C 2.523315 0.000000 13 C 3.343264 1.553621 0.000000 14 C 4.760990 2.549626 1.563916 0.000000 15 C 5.837702 3.921468 2.560112 1.535519 0.000000 16 C 5.441825 2.968104 2.521678 1.506455 2.487455 17 C 7.222935 4.777951 4.812502 3.917061 4.682429 18 C 6.663805 4.355068 4.257943 3.669432 4.360786 19 C 10.315126 8.889237 8.891029 8.910994 9.281306 20 C 7.363303 5.316910 5.262712 4.932196 5.497492 21 C 8.343656 6.345472 6.498564 6.139876 6.787723 22 C 9.210891 7.415232 7.559911 7.336223 7.903937 23 C 9.201572 7.601100 7.589646 7.529675 7.946511 24 C 8.321759 6.768676 6.566168 6.589070 6.884928 25 C 7.358454 5.582307 5.317451 5.229237 5.573783 26 C 3.218464 2.512413 1.526226 2.537818 3.003741 27 C 3.601596 3.568019 2.532876 3.628321 3.681007 28 C 4.236470 4.703031 3.806364 4.778130 4.683954 29 C 4.543973 5.064333 4.350708 5.132960 5.125989 30 C 4.240854 4.383218 3.849033 4.427388 4.660029 31 C 3.582754 3.107593 2.563059 3.125149 3.626565 32 H 3.131150 4.459863 5.200530 6.632996 7.612646 33 H 1.080501 2.856310 3.534276 4.814539 5.836512 34 H 4.356105 2.649623 1.924344 2.494205 3.084259 35 H 4.877736 2.750855 2.166418 1.092257 2.154866 36 H 8.148496 5.736713 5.871724 4.953636 5.681792 37 H 8.592716 6.501756 6.791484 6.306856 7.066050 38 H 10.045735 8.272218 8.519035 8.266535 8.883580 39 H 8.564805 7.226085 6.907296 7.063636 7.223872 40 H 6.813390 5.107300 4.607629 4.605913 4.797560 41 H 3.902816 3.807486 2.724648 3.870002 3.831275 42 H 5.368028 6.108973 5.433551 6.184650 6.093853 43 H 4.898505 5.066038 4.698264 5.102050 5.373575 44 H 2.737807 1.090464 2.189995 2.810308 4.228662 45 H 3.309971 1.090364 2.180620 2.759911 4.196923 46 H 6.016558 4.219020 2.780320 2.168979 1.091976 47 H 6.795694 4.716195 3.511173 2.172072 1.092418 48 H 5.800546 4.242761 2.824654 2.173877 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431538 0.000000 18 C 2.226648 1.366004 0.000000 19 C 7.735325 6.613954 5.702573 0.000000 20 C 3.596617 2.537699 1.474758 4.227898 0.000000 21 C 4.718119 3.033637 2.503689 3.719409 1.400200 22 C 5.973833 4.410833 3.775587 2.453389 2.420929 23 C 6.316977 5.203302 4.267332 1.435248 2.792650 24 C 5.537715 4.940341 3.764866 2.454040 2.420893 25 C 4.154836 3.757984 2.486957 3.720402 1.399736 26 C 3.866709 6.244412 5.750406 10.263156 6.752026 27 C 4.882242 7.242736 6.558038 10.506000 7.368514 28 C 6.137826 8.536111 7.911917 11.842657 8.750115 29 C 6.585143 8.991405 8.552859 12.886069 9.542097 30 C 5.873636 8.213548 7.955856 12.697738 9.081184 31 C 4.527383 6.848080 6.598565 11.453735 7.748056 32 H 6.802519 8.010071 7.102124 8.864828 7.175767 33 H 5.699543 7.615810 7.192751 11.223188 8.044466 34 H 2.460680 4.204278 3.183888 7.075531 3.778768 35 H 2.119981 4.266681 4.328854 9.790586 5.698927 36 H 3.489964 1.079742 2.208640 6.611333 2.940080 37 H 4.824931 2.750919 2.729321 4.584430 2.161051 38 H 6.861144 5.076078 4.648972 2.674534 3.403886 39 H 6.178778 5.877283 4.633563 2.675698 3.403913 40 H 3.776370 4.025102 2.686471 4.593922 2.150683 41 H 4.904260 7.146083 6.287432 9.749701 6.911172 42 H 7.650331 10.059071 9.630716 13.905223 10.614130 43 H 6.516933 8.771683 8.654452 13.588101 9.854678 44 H 3.359611 5.102115 4.953826 9.786846 6.060048 45 H 2.577055 3.932589 3.507473 8.027790 4.420784 46 H 2.771981 4.805470 4.204852 8.596588 5.106923 47 H 2.697378 4.497872 4.416821 9.471517 5.613119 48 H 3.440208 5.714874 5.413632 10.254564 6.541041 21 22 23 24 25 21 C 0.000000 22 C 1.385485 0.000000 23 C 2.407697 1.399682 0.000000 24 C 2.788652 2.426203 1.399091 0.000000 25 C 2.413992 2.788895 2.407854 1.386110 0.000000 26 C 8.012939 9.049456 9.001950 7.903755 6.700328 27 C 8.688114 9.590894 9.344497 8.133597 7.056752 28 C 10.071235 10.974409 10.705572 9.474787 8.422249 29 C 10.825415 11.828120 11.686338 10.511434 9.377644 30 C 10.299038 11.401875 11.422614 10.342108 9.119093 31 C 8.942164 10.069110 10.149704 9.119672 7.864396 32 H 7.946446 8.376064 8.085071 7.321396 6.835705 33 H 9.053142 10.007726 10.057349 9.160239 8.113915 34 H 5.102268 5.987180 5.822520 4.707682 3.525097 35 H 6.794811 8.062709 8.386248 7.533512 6.160902 36 H 2.939653 4.259818 5.272716 5.283102 4.283427 37 H 1.084434 2.133226 3.385680 3.872842 3.401625 38 H 2.147065 1.083881 2.157137 3.407837 3.872749 39 H 3.872622 3.407975 2.156583 1.083979 2.147721 40 H 3.395260 3.872410 3.390969 2.142511 1.083531 41 H 8.249627 9.037675 8.659305 7.395371 6.420134 42 H 11.903492 12.895201 12.725555 11.531083 10.419154 43 H 11.025187 12.180125 12.284440 11.250645 9.995072 44 H 7.005599 8.155894 8.468783 7.708714 6.483980 45 H 5.348796 6.434503 6.722345 6.012878 4.838212 46 H 6.463590 7.451666 7.324935 6.167483 4.936022 47 H 6.814346 7.972978 8.120403 7.151852 5.835922 48 H 7.845413 8.948396 8.942557 7.830455 6.547965 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824878 2.428752 1.385025 0.000000 30 C 2.442891 2.786026 2.381061 1.390393 0.000000 31 C 1.394830 2.378990 2.720756 2.393893 1.384243 32 H 5.568602 5.505901 6.289392 7.058106 7.108231 33 H 3.043258 3.528604 3.904656 3.893423 3.448332 34 H 3.196998 3.608717 4.993214 5.876796 5.635254 35 H 2.757179 4.038308 4.996746 5.053578 4.097926 36 H 7.298088 8.317966 9.606202 10.030988 9.208612 37 H 8.314616 9.130184 10.498721 11.138464 10.487876 38 H 10.023391 10.609716 11.994129 12.817601 12.345497 39 H 8.127715 8.173003 9.461504 10.591308 10.563715 40 H 5.890096 6.131319 7.475742 8.480790 8.313708 41 H 2.145783 1.081630 2.146196 3.402921 3.867552 42 H 3.907850 3.404514 2.147308 1.083162 2.162454 43 H 3.409950 3.868941 3.377688 2.162441 1.083413 44 H 2.749480 3.989551 4.924691 4.983122 4.054570 45 H 3.461374 4.470644 5.691513 6.121590 5.429737 46 H 3.331805 3.676452 4.769202 5.475634 5.248960 47 H 4.010645 4.741683 5.665591 5.989872 5.427092 48 H 2.668906 3.203917 3.955046 4.270691 3.877291 31 32 33 34 35 31 C 0.000000 32 H 6.411574 0.000000 33 H 2.987315 4.162022 0.000000 34 H 4.435241 5.003143 4.922503 0.000000 35 H 2.822694 7.125009 4.725385 3.495800 0.000000 36 H 7.845623 8.824314 8.546811 5.244357 5.211681 37 H 9.109136 8.416048 9.235808 5.636161 6.808862 38 H 10.998110 9.130816 10.846584 7.010046 8.930500 39 H 9.417552 7.356094 9.429962 4.989574 8.070337 40 H 7.116736 6.470053 7.529450 2.741324 5.620668 41 H 3.366897 5.163889 4.106929 3.168269 4.520827 42 H 3.386789 7.819006 4.655915 6.930071 6.060958 43 H 2.135444 7.901308 3.969907 6.556885 4.570733 44 H 2.817664 5.160253 2.702806 3.630700 2.565711 45 H 4.112215 4.600910 3.799588 2.536195 3.067831 46 H 4.259643 7.382793 6.172231 2.655999 3.061289 47 H 4.434652 8.582059 6.759844 3.898258 2.513954 48 H 3.078872 7.834781 5.639180 3.749720 2.474049 36 37 38 39 40 36 H 0.000000 37 H 2.329521 0.000000 38 H 4.723755 2.457613 0.000000 39 H 6.294500 4.956773 4.302582 0.000000 40 H 4.750945 4.297720 4.956273 2.472396 0.000000 41 H 8.221960 8.803102 10.078816 7.331961 5.449243 42 H 11.094716 12.221507 13.889209 11.570316 9.502802 43 H 9.717572 11.130182 13.091847 11.524913 9.231788 44 H 5.993154 7.016109 8.956759 8.227733 6.058056 45 H 4.839043 5.461876 7.251428 6.581967 4.538246 46 H 5.815876 6.899267 8.477682 6.390944 4.052031 47 H 5.389006 7.001407 8.904857 7.566298 5.170200 48 H 6.712052 8.125736 9.938347 8.093217 5.707277 41 42 43 44 45 41 H 0.000000 42 H 4.287681 0.000000 43 H 4.950548 2.519192 0.000000 44 H 4.472396 5.980080 4.534301 0.000000 45 H 4.540377 7.176837 6.085394 1.772341 0.000000 46 H 3.515306 6.435524 6.083926 4.762162 4.409138 47 H 4.909897 6.909325 6.008241 4.910380 4.851203 48 H 3.561325 5.171924 4.576277 4.425186 4.754854 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774338 1.771381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321794 0.0730442 0.0655421 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0808264749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0383662706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000418 0.000269 -0.000404 Rot= 1.000000 -0.000002 0.000017 0.000013 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1362 731. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3661 3462. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390244 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003803 0.000055799 -0.000016525 2 9 0.000000556 0.000002035 -0.000000595 3 9 0.000001617 0.000000898 -0.000001390 4 8 -0.000009204 -0.000012375 -0.000011478 5 7 0.000023102 -0.000034243 -0.000034571 6 7 -0.000004139 0.000007594 0.000006940 7 7 0.000002548 0.000002765 0.000002773 8 7 -0.000001285 0.000036468 0.000008743 9 7 0.029601440 -0.017256849 0.026614124 10 6 0.000000655 0.000001560 0.000001057 11 6 -0.000007568 0.000012904 0.000015726 12 6 -0.000004329 0.000017640 0.000009743 13 6 -0.000002660 0.000027834 0.000011852 14 6 0.000007094 0.000040675 0.000009975 15 6 0.000012272 0.000006904 -0.000003501 16 6 -0.000039868 -0.000060768 -0.000032524 17 6 0.000014457 -0.000018868 -0.000006637 18 6 -0.000022662 0.000004382 0.000008122 19 6 -0.029023144 0.016916687 -0.026098034 20 6 0.000060190 -0.000037632 0.000055068 21 6 -0.000047381 0.000069388 -0.000131299 22 6 0.000367552 -0.000148621 -0.000172453 23 6 -0.000666804 0.000385234 -0.000605227 24 6 -0.000082371 0.000003644 0.000425667 25 6 -0.000137204 0.000043862 -0.000041025 26 6 -0.000010229 -0.000032077 -0.000010326 27 6 0.000004326 0.000011085 0.000002610 28 6 -0.000001122 0.000004303 0.000002319 29 6 -0.000000938 -0.000001250 -0.000000909 30 6 0.000004532 0.000010879 0.000004791 31 6 -0.000005960 -0.000008310 -0.000002680 32 1 0.000002234 -0.000002614 -0.000001215 33 1 0.000004617 -0.000007047 -0.000005935 34 1 -0.000001642 0.000002050 0.000013971 35 1 -0.000012040 -0.000014451 0.000002747 36 1 0.000001796 -0.000015721 -0.000006914 37 1 -0.000018212 0.000006479 -0.000013013 38 1 0.000001126 -0.000000400 0.000012736 39 1 0.000004180 -0.000022056 -0.000006079 40 1 -0.000018924 -0.000002135 -0.000013888 41 1 0.000000439 0.000002586 0.000001348 42 1 0.000000893 0.000003859 0.000001426 43 1 -0.000001691 -0.000000998 -0.000000203 44 1 -0.000001171 0.000000212 0.000006087 45 1 0.000004298 -0.000004035 -0.000000628 46 1 -0.000001250 0.000000685 0.000000020 47 1 -0.000001567 0.000001962 0.000001273 48 1 -0.000000363 0.000000077 -0.000002070 ------------------------------------------------------------------- Cartesian Forces: Max 0.029601440 RMS 0.005064441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043386124 RMS 0.002691436 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312165 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27645 -0.00002 0.00000 -0.00002 -0.00002 3.27643 R2 3.24696 0.00004 0.00000 0.00004 0.00004 3.24701 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65276 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84015 0.00001 0.00000 0.00001 0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54099 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46161 0.00002 0.00000 0.00002 0.00002 2.46163 R14 2.60714 0.00001 0.00000 0.00001 0.00001 2.60716 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95537 -0.00001 0.00000 -0.00001 -0.00001 2.95537 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06407 0.00000 0.00000 0.00000 0.00000 2.06407 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 0.00000 0.00000 0.00000 0.00000 2.58137 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78689 0.00006 0.00000 0.00007 0.00007 2.78696 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71320 R33 2.64599 -0.00012 0.00000 -0.00013 -0.00013 2.64586 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61819 0.00015 0.00000 0.00017 0.00017 2.61836 R36 2.04928 0.00001 0.00000 0.00002 0.00002 2.04930 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64390 -0.00030 0.00000 -0.00035 -0.00035 2.64355 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04758 0.00001 0.00000 0.00001 0.00001 2.04759 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 -0.00001 0.00000 -0.00001 -0.00001 1.56306 A2 1.86176 -0.00001 0.00000 -0.00001 -0.00001 1.86175 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11151 0.00000 0.00000 0.00000 0.00000 2.11151 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95815 0.00002 0.00000 0.00003 0.00003 1.95818 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A17 1.85922 0.00000 0.00000 0.00000 0.00000 1.85922 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91426 0.00000 0.00000 0.00000 0.00000 1.91426 A22 1.92951 -0.00001 0.00000 -0.00001 -0.00001 1.92950 A23 1.86906 0.00000 0.00000 0.00000 0.00000 1.86906 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90802 0.00000 0.00000 -0.00001 -0.00001 1.90802 A26 1.92714 0.00001 0.00000 0.00001 0.00001 1.92715 A27 1.94387 0.00000 0.00000 0.00000 0.00000 1.94387 A28 1.92711 -0.00001 0.00000 -0.00002 -0.00002 1.92709 A29 1.88458 0.00001 0.00000 0.00001 0.00001 1.88459 A30 1.91478 0.00001 0.00000 0.00001 0.00001 1.91479 A31 1.90258 0.00000 0.00000 0.00000 0.00000 1.90257 A32 1.88974 0.00000 0.00000 0.00000 0.00000 1.88974 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14495 0.00001 0.00000 0.00002 0.00002 2.14497 A41 2.15353 -0.00001 0.00000 -0.00001 -0.00001 2.15352 A42 1.92611 0.00002 0.00000 0.00002 0.00002 1.92613 A43 2.10980 0.00000 0.00000 0.00000 0.00000 2.10980 A44 2.24706 -0.00001 0.00000 -0.00001 -0.00001 2.24705 A45 1.99275 -0.00003 0.00000 -0.00003 -0.00003 1.99272 A46 2.08178 0.00001 0.00000 0.00001 0.00001 2.08179 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20863 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11357 A49 2.09063 0.00004 0.00000 0.00005 0.00005 2.09068 A50 2.07903 -0.00009 0.00000 -0.00010 -0.00010 2.07893 A51 2.10658 -0.00001 0.00000 -0.00002 -0.00002 2.10657 A52 2.10017 -0.00001 0.00000 -0.00002 -0.00002 2.10015 A53 2.07628 0.00003 0.00000 0.00003 0.00003 2.07631 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09519 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09350 0.00003 0.00000 0.00003 0.00003 2.09353 A59 2.09782 -0.00007 0.00000 -0.00008 -0.00008 2.09774 A60 2.08836 0.00009 0.00000 0.00011 0.00011 2.08847 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09502 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10633 -0.00001 0.00000 -0.00001 -0.00001 2.10632 A64 2.08509 -0.00001 0.00000 -0.00001 -0.00001 2.08507 A65 2.09175 0.00002 0.00000 0.00003 0.00003 2.09178 A66 2.09893 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13991 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14103 0.00002 0.00000 0.00002 0.00002 3.14105 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14235 D1 0.00042 -0.00001 0.00000 -0.00001 -0.00001 0.00041 D2 3.12623 0.00002 0.00000 0.00002 0.00002 3.12625 D3 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D4 -3.11363 0.00001 0.00000 0.00001 0.00001 -3.11362 D5 1.25119 0.00000 0.00000 0.00000 0.00000 1.25119 D6 -0.86308 0.00000 0.00000 0.00000 0.00000 -0.86308 D7 -2.96330 -0.00001 0.00000 -0.00001 -0.00001 -2.96331 D8 0.00557 0.00000 0.00000 0.00000 0.00000 0.00557 D9 3.08489 0.00001 0.00000 0.00001 0.00001 3.08490 D10 -0.00680 0.00000 0.00000 0.00000 0.00000 -0.00680 D11 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D12 -3.07938 -0.00001 0.00000 -0.00001 -0.00001 -3.07939 D13 0.06926 -0.00001 0.00000 -0.00001 -0.00001 0.06925 D14 -1.58796 -0.00001 0.00000 -0.00001 -0.00001 -1.58797 D15 2.55354 -0.00001 0.00000 -0.00001 -0.00001 2.55353 D16 0.50931 -0.00001 0.00000 -0.00001 -0.00001 0.50930 D17 1.47780 0.00000 0.00000 0.00000 0.00000 1.47780 D18 -0.66389 0.00000 0.00000 0.00000 0.00000 -0.66389 D19 -2.70812 0.00000 0.00000 0.00000 0.00000 -2.70812 D20 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D21 3.13190 0.00000 0.00000 0.00000 0.00000 3.13190 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13565 0.00000 0.00000 0.00000 0.00000 -3.13565 D24 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D25 3.13891 0.00000 0.00000 0.00000 0.00000 3.13892 D26 -0.00858 0.00000 0.00000 0.00001 0.00001 -0.00858 D27 -3.13430 -0.00002 0.00000 -0.00003 -0.00003 -3.13433 D28 0.01503 0.00000 0.00000 0.00000 0.00000 0.01503 D29 -3.13642 0.00001 0.00000 0.00001 0.00001 -3.13641 D30 0.94552 0.00000 0.00000 0.00000 0.00000 0.94553 D31 3.06836 0.00000 0.00000 0.00000 0.00000 3.06836 D32 -1.09889 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-2.84357 D69 -0.01442 0.00000 0.00000 0.00000 0.00000 -0.01442 D70 3.13788 -0.00001 0.00000 -0.00001 -0.00001 3.13787 D71 3.10505 -0.00001 0.00000 -0.00001 -0.00001 3.10504 D72 -0.02584 -0.00001 0.00000 -0.00002 -0.00002 -0.02586 D73 2.84361 -0.00006 0.00000 -0.00007 -0.00007 2.84355 D74 -0.29625 -0.00005 0.00000 -0.00006 -0.00006 -0.29631 D75 -0.30918 -0.00005 0.00000 -0.00006 -0.00006 -0.30923 D76 2.83415 -0.00005 0.00000 -0.00005 -0.00005 2.83410 D77 3.13176 0.00001 0.00000 0.00001 0.00001 3.13177 D78 -0.02859 0.00000 0.00000 0.00001 0.00001 -0.02858 D79 -0.01156 0.00001 0.00000 0.00001 0.00001 -0.01155 D80 3.11128 0.00000 0.00000 0.00000 0.00000 3.11128 D81 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13552 D82 -0.00006 -0.00001 0.00000 -0.00001 -0.00001 -0.00007 D83 0.00778 0.00000 0.00000 0.00000 0.00000 0.00778 D84 -3.13995 -0.00001 0.00000 -0.00001 -0.00001 -3.13995 D85 0.00732 -0.00001 0.00000 -0.00001 -0.00001 0.00732 D86 3.13928 -0.00001 0.00000 -0.00001 -0.00001 3.13927 D87 -3.11577 0.00000 0.00000 0.00000 0.00000 -3.11577 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D90 0.00077 0.00000 0.00000 0.00000 0.00000 0.00077 D91 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14094 0.00001 0.00000 0.00001 0.00001 3.14094 D94 0.00195 0.00001 0.00000 0.00001 0.00001 0.00196 D95 -0.00449 0.00000 0.00000 0.00001 0.00001 -0.00448 D96 3.13971 0.00001 0.00000 0.00001 0.00001 3.13972 D97 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00014 D98 -3.13529 0.00000 0.00000 0.00000 0.00000 -3.13528 D99 3.13913 -0.00001 0.00000 -0.00001 -0.00001 3.13912 D100 0.00369 0.00000 0.00000 0.00000 0.00000 0.00369 D101 -3.11012 0.00001 0.00000 0.00001 0.00001 -3.11011 D102 0.02570 0.00001 0.00000 0.00001 0.00001 0.02571 D103 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D104 3.13745 0.00000 0.00000 -0.00001 -0.00001 3.13744 D105 -0.02231 -0.00001 0.00000 -0.00001 -0.00001 -0.02233 D106 3.10894 -0.00001 0.00000 -0.00001 -0.00001 3.10892 D107 -3.13331 0.00000 0.00000 0.00000 0.00000 -3.13330 D108 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D109 3.13964 0.00000 0.00000 0.00000 0.00000 3.13963 D110 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D111 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D112 -3.13593 0.00001 0.00000 0.00001 0.00001 -3.13592 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D120 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D121 3.13237 0.00000 0.00000 0.00000 0.00000 3.13237 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00827 0.00000 0.00000 0.00000 0.00000 -0.00827 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043386 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.033003 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.086750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994782 7.921692 6.672763 2 9 0 -2.010061 10.816224 2.839176 3 9 0 2.399268 9.470204 -0.010171 4 8 0 1.072287 8.392679 4.462904 5 7 0 1.122646 11.163051 5.087040 6 7 0 2.150120 10.896769 5.924848 7 7 0 2.717230 12.531864 4.468995 8 7 0 -0.510772 7.361284 6.486235 9 7 0 3.795824 4.287685 11.990740 10 6 0 3.077378 11.742248 5.515379 11 6 0 1.481339 12.132940 4.227570 12 6 0 -0.102540 10.395174 5.143335 13 6 0 -0.064998 9.169013 4.189997 14 6 0 -1.365741 8.319707 4.370463 15 6 0 -1.375550 7.104679 3.431619 16 6 0 -1.498740 7.859293 5.798655 17 6 0 -2.210946 7.231590 8.037209 18 6 0 -0.891304 7.007813 7.764391 19 6 0 2.998326 4.752857 11.273302 20 6 0 0.109823 6.432446 8.681843 21 6 0 -0.116275 6.387451 10.062864 22 6 0 0.825032 5.834489 10.916089 23 6 0 2.018199 5.323438 10.392842 24 6 0 2.259980 5.371298 9.015819 25 6 0 1.309214 5.922800 8.171171 26 6 0 0.058457 9.653990 2.748149 27 6 0 1.181460 9.326237 1.990661 28 6 0 1.303891 9.801224 0.695020 29 6 0 0.342782 10.603728 0.102945 30 6 0 -0.783271 10.937008 0.847339 31 6 0 -0.903955 10.461076 2.141578 32 1 0 4.045771 11.795639 5.992226 33 1 0 0.819421 12.512631 3.462600 34 1 0 0.912518 7.953896 5.317406 35 1 0 -2.220413 8.957894 4.135350 36 1 0 -2.760133 7.015744 8.941445 37 1 0 -1.026186 6.802058 10.482600 38 1 0 0.644322 5.804931 11.984399 39 1 0 3.185772 4.976297 8.613437 40 1 0 1.490767 5.956119 7.103471 41 1 0 1.955459 8.705724 2.421721 42 1 0 0.473454 10.957835 -0.912325 43 1 0 -1.567070 11.561695 0.435987 44 1 0 -0.941157 11.047337 4.897330 45 1 0 -0.211125 10.059615 6.175083 46 1 0 -0.495314 6.483892 3.611117 47 1 0 -2.271344 6.502310 3.599202 48 1 0 -1.368425 7.427438 2.388140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903506 0.000000 3 F 8.726698 5.419662 0.000000 4 O 4.652564 4.243930 4.788564 0.000000 5 N 5.474864 3.871309 5.520603 2.840255 0.000000 6 N 5.990031 5.180248 6.109141 3.093456 1.352232 7 N 7.664030 5.286494 5.434868 4.454069 2.190508 8 N 2.553264 5.242663 7.424228 2.768342 4.367978 9 N 9.359445 12.652321 13.146510 8.996496 10.103347 10 C 7.266863 5.822509 6.012796 4.043229 2.083247 11 C 6.614319 3.981363 5.088340 3.769915 1.344631 12 C 4.101502 3.020773 5.802865 2.419338 1.447026 13 C 4.037768 2.884665 4.879009 1.403777 2.488247 14 C 2.848293 2.998763 5.889727 2.440871 3.845797 15 C 3.714085 3.811713 5.629466 2.952016 5.044976 16 C 1.733810 4.214665 7.178577 2.945999 4.277017 17 C 1.718241 6.317397 9.540744 4.990331 5.939085 18 C 2.539969 6.325611 8.794035 4.083302 5.337622 19 C 8.192912 11.531818 12.244549 7.958608 9.103769 20 C 3.986581 7.605799 9.487921 4.750610 6.027192 21 C 4.704517 8.682287 10.830390 6.065737 7.007147 22 C 6.078915 9.904138 11.622384 6.946155 7.903162 23 C 6.761649 10.171305 11.205515 6.743823 7.940695 24 C 6.293405 9.275311 9.914077 5.591815 7.090363 25 C 4.976462 7.961994 8.983687 4.461802 6.083330 26 C 5.265521 2.374414 3.622362 2.357784 2.979962 27 C 6.429294 3.622962 2.346723 2.644889 3.600682 28 C 7.598989 4.075526 1.344143 4.029218 4.601876 29 C 7.841884 3.614968 2.350916 4.942688 5.075651 30 C 6.922317 2.342439 3.607686 4.794687 4.653889 31 C 5.599256 1.355081 4.064866 3.684068 3.643573 32 H 8.064736 6.897397 6.644351 4.770804 3.124771 33 H 6.777168 3.357443 4.879797 4.247183 2.133569 34 H 4.135822 4.782888 5.735215 0.973771 3.224268 35 H 2.848126 2.275457 6.228103 3.356879 4.116366 36 H 2.454124 7.227997 10.619568 6.053158 6.865316 37 H 4.432134 8.689273 11.355659 6.570419 7.262769 38 H 6.777701 10.760758 12.664271 7.965706 8.747103 39 H 7.116236 9.718205 9.756044 5.776279 7.414034 40 H 4.916211 7.352593 7.986117 3.617256 5.595860 41 H 6.571982 4.511522 2.587565 2.245978 3.719672 42 H 8.875831 4.501296 2.595321 5.985960 6.037876 43 H 7.361070 2.554856 4.506133 5.764107 5.387558 44 H 4.139950 2.330658 6.142423 3.360044 2.075732 45 H 3.545017 3.864829 6.739357 2.712449 2.044591 46 H 4.205744 4.653972 5.514562 2.612735 5.166302 47 H 3.461905 4.388138 6.606858 3.936920 5.954438 48 H 4.609481 3.478362 4.911243 3.345656 5.238731 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.460398 6.420603 0.000000 9 N 9.120492 11.211891 7.635008 0.000000 10 C 1.319964 1.359456 5.745452 9.900352 0.000000 11 C 2.203664 1.320929 5.642585 11.277041 2.087686 12 C 2.436563 3.601567 3.342831 9.969234 3.473457 13 C 3.301756 4.373488 2.956232 9.979223 4.272317 14 C 4.628028 5.867080 2.475084 10.048263 5.724152 15 C 5.746868 6.876142 3.185022 10.389279 6.758525 16 C 4.749354 6.432365 1.302636 8.895544 6.008197 17 C 6.075732 8.069200 2.304981 7.770345 7.394054 18 C 5.268601 7.375384 1.379648 6.872430 6.574447 19 C 8.189815 10.338789 6.483337 1.169233 9.056020 20 C 5.629744 7.858089 2.463447 5.397722 6.857614 21 C 6.526383 8.779176 3.727767 4.840480 7.717051 22 C 7.231531 9.486847 4.872277 3.517539 8.315188 23 C 7.144396 9.356389 5.080363 2.604997 8.130967 24 C 6.332220 8.494492 4.246870 3.518975 7.315068 25 C 5.522088 7.705085 2.867158 4.842101 6.636686 26 C 4.001371 4.279315 4.421969 11.322130 4.596984 27 C 4.345423 4.333217 5.189882 11.498847 4.674960 28 C 5.409938 4.867937 6.540985 12.814138 5.490783 29 C 6.103023 5.330863 7.210297 13.897322 6.169982 30 C 5.864086 5.283320 6.682605 13.760705 6.110943 31 C 4.881632 4.776820 5.351575 12.538129 5.373541 32 H 2.099047 2.151112 6.377274 9.613220 1.080750 33 H 3.231785 2.148228 6.119490 12.216296 3.147342 34 H 3.249792 4.993453 1.934710 8.141740 4.367770 35 H 5.105203 6.104498 3.316428 10.941348 6.141961 36 H 6.947863 8.968383 3.347698 7.727941 8.255561 37 H 6.901354 9.110834 4.068086 5.643432 8.118990 38 H 8.056823 10.297081 5.829776 3.497719 9.111515 39 H 6.584305 8.630326 4.886469 3.500361 7.442298 40 H 5.121906 7.189235 2.522226 5.655294 6.206340 41 H 4.136480 4.405788 4.940657 10.699165 4.477711 42 H 7.040019 6.039098 8.285081 14.900273 6.979334 43 H 6.662373 5.963355 7.440747 14.669157 6.885036 44 H 3.261052 3.971283 4.036934 10.883398 4.124743 45 H 2.517722 4.194999 2.732690 9.121002 3.752427 46 H 5.641379 6.901765 3.006054 9.667226 6.636312 47 H 6.653513 7.873876 3.488898 10.589287 7.729003 48 H 6.076571 6.861319 4.187401 11.346252 6.939911 11 12 13 14 15 11 C 0.000000 12 C 2.523317 0.000000 13 C 3.343266 1.553620 0.000000 14 C 4.760990 2.549622 1.563912 0.000000 15 C 5.837701 3.921465 2.560109 1.535518 0.000000 16 C 5.441804 2.968082 2.521659 1.506454 2.487464 17 C 7.222849 4.777881 4.812458 3.917065 4.682462 18 C 6.663742 4.355031 4.257918 3.669456 4.360824 19 C 10.315483 8.889747 8.891546 8.911604 9.281910 20 C 7.363235 5.316893 5.262703 4.932246 5.497553 21 C 8.343480 6.345376 6.498483 6.139887 6.787753 22 C 9.210728 7.415182 7.559863 7.336281 7.904001 23 C 9.201528 7.601143 7.589694 7.529790 7.946633 24 C 8.321864 6.768823 6.566333 6.589257 6.885128 25 C 7.358495 5.582380 5.317528 5.229334 5.573881 26 C 3.218457 2.512408 1.526227 2.537825 3.003747 27 C 3.601565 3.568003 2.532875 3.628332 3.681030 28 C 4.236425 4.703014 3.806364 4.778149 4.683987 29 C 4.543934 5.064321 4.350711 5.132982 5.126020 30 C 4.240834 4.383214 3.849037 4.427408 4.660048 31 C 3.582752 3.107596 2.563064 3.125162 3.626570 32 H 3.131149 4.459866 5.200540 6.633000 7.612657 33 H 1.080501 2.856310 3.534273 4.814536 5.836506 34 H 4.356111 2.649620 1.924344 2.494190 3.084253 35 H 4.877744 2.750853 2.166419 1.092256 2.154863 36 H 8.148398 5.736635 5.871676 4.953638 5.681827 37 H 8.592519 6.501643 6.791408 6.306884 7.066114 38 H 10.045530 8.272139 8.518972 8.266588 8.883652 39 H 8.564955 7.226260 6.907474 7.063816 7.224050 40 H 6.813516 5.107443 4.607757 4.606031 4.797652 41 H 3.902779 3.807465 2.724643 3.870010 3.831301 42 H 5.367982 6.108959 5.433553 6.184675 6.093889 43 H 4.898492 5.066038 4.698269 5.102070 5.373591 44 H 2.737809 1.090464 2.189994 2.810306 4.228659 45 H 3.309972 1.090364 2.180618 2.759904 4.196919 46 H 6.016553 4.219016 2.780315 2.168979 1.091977 47 H 6.795694 4.716190 3.511168 2.172071 1.092418 48 H 5.800552 4.242761 2.824658 2.173880 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431537 0.000000 18 C 2.226682 1.366002 0.000000 19 C 7.735974 6.614600 5.703201 0.000000 20 C 3.596685 2.537746 1.474795 4.228490 0.000000 21 C 4.718157 3.033726 2.503696 3.719919 1.400129 22 C 5.973933 4.411009 3.775672 2.453719 2.420936 23 C 6.317118 5.203434 4.267445 1.435765 2.792726 24 C 5.537891 4.940399 3.764950 2.454353 2.420899 25 C 4.154930 3.757979 2.486967 3.720898 1.399666 26 C 3.866703 6.244387 5.750390 10.263633 6.752016 27 C 4.882235 7.242701 6.558003 10.506390 7.368471 28 C 6.137828 8.536091 7.911892 11.843022 8.750075 29 C 6.585153 8.991407 8.552855 12.886484 9.542083 30 C 5.873650 8.213563 7.955869 12.698225 9.081198 31 C 4.527390 6.848086 6.598577 11.454254 7.748076 32 H 6.802491 8.009932 7.102011 8.864969 7.175623 33 H 5.699525 7.615745 7.192705 11.223582 8.044419 34 H 2.460633 4.204175 3.183800 7.076011 3.778699 35 H 2.119981 4.266699 4.328889 9.791216 5.698990 36 H 3.489959 1.079740 2.208628 6.611963 2.940115 37 H 4.824976 2.751017 2.729321 4.584880 2.160985 38 H 6.861235 5.076241 4.649037 2.674669 3.403871 39 H 6.178941 5.877325 4.633625 2.675807 3.403896 40 H 3.776475 4.025093 2.686473 4.594351 2.150616 41 H 4.904245 7.146028 6.287375 9.750036 6.911099 42 H 7.650344 10.059079 9.630713 13.905619 10.614115 43 H 6.516952 8.771714 8.654479 13.588617 9.854710 44 H 3.359599 5.102071 4.953814 9.787391 6.060059 45 H 2.577027 3.932496 3.507426 8.028330 4.420770 46 H 2.771987 4.805490 4.204876 8.597155 5.106966 47 H 2.697390 4.497933 4.416881 9.472160 5.613206 48 H 3.440217 5.714908 5.413668 10.255145 6.541095 21 22 23 24 25 21 C 0.000000 22 C 1.385575 0.000000 23 C 2.407694 1.399503 0.000000 24 C 2.788451 2.425829 1.398907 0.000000 25 C 2.413799 2.788693 2.407845 1.386197 0.000000 26 C 8.012856 9.049391 9.001978 7.903914 6.700398 27 C 8.687983 9.590757 9.344474 8.133733 7.056799 28 C 10.071108 10.974268 10.705539 9.474918 8.422294 29 C 10.825327 11.828030 11.686337 10.511579 9.377704 30 C 10.298993 11.401845 11.422655 10.342272 9.119172 31 C 8.942127 10.069099 10.149762 9.119842 7.864481 32 H 7.946144 8.375733 8.084915 7.321429 6.835699 33 H 9.053002 10.007603 10.057327 9.160355 8.113964 34 H 5.102111 5.987052 5.822533 4.707837 3.525151 35 H 6.794850 8.062804 8.386376 7.533696 6.160999 36 H 2.939781 4.260045 5.272846 5.283111 4.283390 37 H 1.084442 2.133333 3.385654 3.872648 3.401455 38 H 2.147123 1.083889 2.156948 3.407470 3.872556 39 H 3.872429 3.407608 2.156390 1.083987 2.147775 40 H 3.395090 3.872215 3.390934 2.142610 1.083537 41 H 8.249457 9.037486 8.659248 7.395490 6.420161 42 H 11.903401 12.895103 12.725544 11.531224 10.419212 43 H 11.025169 12.180131 12.284501 11.250816 9.995159 44 H 7.005548 8.155898 8.468852 7.708868 6.484063 45 H 5.348703 6.434474 6.722407 6.013024 4.838289 46 H 6.463591 7.451688 7.325039 6.167683 4.936115 47 H 6.814429 7.973102 8.120558 7.152050 5.836020 48 H 7.845434 8.948444 8.942667 7.830655 6.548063 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824880 2.428752 1.385025 0.000000 30 C 2.442892 2.786026 2.381061 1.390393 0.000000 31 C 1.394831 2.378990 2.720757 2.393894 1.384244 32 H 5.568606 5.505883 6.289356 7.058075 7.108218 33 H 3.043244 3.528567 3.904605 3.893376 3.448304 34 H 3.197002 3.608724 4.993220 5.876803 5.635261 35 H 2.757196 4.038330 4.996779 5.053616 4.097962 36 H 7.298062 8.317929 9.606181 10.030992 9.208629 37 H 8.314548 9.130072 10.498619 11.138403 10.487854 38 H 10.023313 10.609568 11.993977 12.817501 12.345459 39 H 8.127885 8.173152 9.461645 10.591461 10.563885 40 H 5.890212 6.131411 7.475828 8.480891 8.313826 41 H 2.145782 1.081630 2.146197 3.402920 3.867551 42 H 3.907852 3.404513 2.147308 1.083162 2.162455 43 H 3.409951 3.868940 3.377687 2.162441 1.083413 44 H 2.749477 3.989538 4.924678 4.983113 4.054569 45 H 3.461370 4.470630 5.691497 6.121579 5.429736 46 H 3.331802 3.676463 4.769220 5.475648 5.248965 47 H 4.010654 4.741711 5.665634 5.989916 5.427122 48 H 2.668920 3.203957 3.955097 4.270733 3.877313 31 32 33 34 35 31 C 0.000000 32 H 6.411578 0.000000 33 H 2.987306 4.162022 0.000000 34 H 4.435247 5.003164 4.922504 0.000000 35 H 2.822720 7.125016 4.725393 3.495787 0.000000 36 H 7.845630 8.824149 8.546737 5.244249 5.211697 37 H 9.109117 8.415703 9.235655 5.636004 6.808920 38 H 10.998090 9.130420 10.846426 7.009905 8.930591 39 H 9.417730 7.356206 9.430116 4.989749 8.070515 40 H 7.116861 6.470155 7.529575 2.741443 5.620787 41 H 3.366896 5.163863 4.106891 3.168274 4.520843 42 H 3.386790 7.818964 4.655862 6.930078 6.060999 43 H 2.135444 7.901298 3.969887 6.556891 4.570769 44 H 2.817668 5.160253 2.702809 3.630696 2.565712 45 H 4.112219 4.600911 3.799589 2.536186 3.067823 46 H 4.259640 7.382804 6.172219 2.655998 3.061286 47 H 4.434664 8.582065 6.759840 3.898243 2.513949 48 H 3.078878 7.834803 5.639178 3.749728 2.474050 36 37 38 39 40 36 H 0.000000 37 H 2.329677 0.000000 38 H 4.723976 2.457693 0.000000 39 H 6.294499 4.956588 4.302207 0.000000 40 H 4.750905 4.297578 4.956085 2.472466 0.000000 41 H 8.221900 8.802950 10.078616 7.332097 5.449317 42 H 11.094726 12.221446 13.889101 11.570463 9.502899 43 H 9.717607 11.130191 13.091845 11.525088 9.231912 44 H 5.993102 7.016044 8.956735 8.227911 6.058202 45 H 4.838941 5.461750 7.251364 6.582143 4.538394 46 H 5.815898 6.899300 8.477713 6.391122 4.052110 47 H 5.389072 7.001531 8.904997 7.566464 5.170271 48 H 6.712090 8.125793 9.938404 8.093400 5.707373 41 42 43 44 45 41 H 0.000000 42 H 4.287681 0.000000 43 H 4.950547 2.519193 0.000000 44 H 4.472379 5.980070 4.534304 0.000000 45 H 4.540356 7.176824 6.085397 1.772341 0.000000 46 H 3.515322 6.435543 6.083929 4.762158 4.409136 47 H 4.909924 6.909377 6.008269 4.910376 4.851194 48 H 3.561369 5.171972 4.576291 4.425185 4.754854 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774338 1.771382 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320327 0.0729926 0.0654910 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2033579348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1609077592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000623 -0.000231 0.000348 Rot= 1.000000 0.000000 -0.000014 -0.000018 Ang= 0.00 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 7.66D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1362 731. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1280 221. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438206 A.U. after 11 cycles NFock= 11 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 0.000012720 0.000030569 0.000028971 2 9 0.000000020 0.000000570 0.000001605 3 9 -0.000001466 0.000001541 0.000000918 4 8 -0.000013457 -0.000018917 -0.000001141 5 7 0.000020575 -0.000035956 -0.000033615 6 7 -0.000003139 0.000006005 0.000008557 7 7 -0.000000888 0.000001092 0.000002581 8 7 0.000011449 0.000020135 0.000010310 9 7 -0.015239693 0.008880904 -0.013705599 10 6 0.000000507 0.000000632 0.000001947 11 6 -0.000006209 0.000015816 0.000013259 12 6 -0.000001383 0.000020266 0.000009213 13 6 0.000002049 0.000033675 0.000009904 14 6 0.000006146 0.000044585 0.000006213 15 6 0.000010961 0.000001113 -0.000000503 16 6 -0.000002750 -0.000073135 -0.000019516 17 6 -0.000014163 -0.000007712 -0.000001877 18 6 0.000014891 0.000005607 -0.000004993 19 6 0.014943122 -0.008711190 0.013435246 20 6 -0.000036492 0.000009512 -0.000026595 21 6 0.000041026 -0.000000756 0.000072111 22 6 -0.000182065 0.000085281 0.000089116 23 6 0.000340282 -0.000204121 0.000309437 24 6 0.000051847 0.000016461 -0.000218293 25 6 0.000058675 -0.000050819 0.000016131 26 6 -0.000012690 -0.000032657 -0.000012572 27 6 0.000005121 0.000010163 0.000003814 28 6 0.000002220 0.000003366 0.000000788 29 6 -0.000002049 -0.000000875 -0.000000250 30 6 0.000005354 0.000010340 0.000004490 31 6 -0.000005588 -0.000008012 -0.000003146 32 1 0.000002020 -0.000002671 -0.000001176 33 1 0.000004766 -0.000006722 -0.000005833 34 1 0.000007962 0.000009916 0.000000005 35 1 -0.000012294 -0.000014052 0.000003834 36 1 -0.000004035 -0.000014091 -0.000003118 37 1 0.000007164 -0.000008177 0.000005042 38 1 0.000001977 0.000001746 -0.000007079 39 1 -0.000014324 -0.000014656 -0.000001754 40 1 0.000001471 -0.000012691 0.000003878 41 1 0.000000954 0.000002581 0.000000506 42 1 0.000000814 0.000003775 0.000001610 43 1 -0.000001624 -0.000001012 -0.000000045 44 1 -0.000001265 0.000000001 0.000005957 45 1 0.000005123 -0.000001589 0.000000578 46 1 -0.000001449 0.000000954 -0.000000400 47 1 -0.000001406 0.000001286 -0.000000009 48 1 -0.000000788 0.000001921 0.000001491 ------------------------------------------------------------------- Cartesian Forces: Max 0.015239693 RMS 0.002607465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022337408 RMS 0.001385706 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 -- RFO/linear search Update second derivatives using D2CorX and points 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312284 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27643 0.00001 0.00000 0.00002 0.00002 3.27645 R2 3.24701 -0.00002 0.00000 -0.00004 -0.00004 3.24696 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65276 R6 1.84016 -0.00001 0.00000 -0.00001 -0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46163 -0.00001 0.00000 -0.00002 -0.00002 2.46161 R14 2.60716 -0.00001 0.00000 -0.00002 -0.00002 2.60714 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95537 0.00000 0.00000 0.00001 0.00001 2.95537 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06407 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 0.00000 0.00000 0.00000 0.00000 2.58137 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78696 -0.00003 0.00000 -0.00007 -0.00007 2.78689 R32 2.71320 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64586 0.00006 0.00000 0.00013 0.00013 2.64599 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61836 -0.00008 0.00000 -0.00017 -0.00017 2.61819 R36 2.04930 -0.00001 0.00000 -0.00001 -0.00001 2.04928 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64355 0.00016 0.00000 0.00035 0.00035 2.64390 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04759 0.00000 0.00000 -0.00001 -0.00001 2.04758 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56306 0.00000 0.00000 0.00001 0.00001 1.56307 A2 1.86175 0.00001 0.00000 0.00001 0.00001 1.86177 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11151 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95818 -0.00001 0.00000 -0.00003 -0.00003 1.95815 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A17 1.85922 0.00000 0.00000 0.00000 0.00000 1.85922 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91426 0.00000 0.00000 0.00000 0.00000 1.91426 A22 1.92950 0.00000 0.00000 0.00000 0.00000 1.92951 A23 1.86906 0.00000 0.00000 0.00000 0.00000 1.86906 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90802 0.00000 0.00000 0.00000 0.00000 1.90802 A26 1.92715 0.00000 0.00000 0.00000 0.00000 1.92715 A27 1.94387 0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92709 0.00000 0.00000 0.00001 0.00001 1.92710 A29 1.88459 0.00000 0.00000 0.00000 0.00000 1.88459 A30 1.91479 0.00000 0.00000 0.00000 0.00000 1.91479 A31 1.90257 0.00000 0.00000 0.00001 0.00001 1.90258 A32 1.88974 0.00000 0.00000 -0.00001 -0.00001 1.88973 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14497 -0.00001 0.00000 -0.00001 -0.00001 2.14496 A41 2.15352 0.00001 0.00000 0.00001 0.00001 2.15353 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D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022337 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032913 0.000006 NO RMS Displacement 0.003123 0.000004 NO Predicted change in Energy=-6.450894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994190 7.921267 6.673400 2 9 0 -2.010038 10.815749 2.839736 3 9 0 2.399243 9.470281 -0.009945 4 8 0 1.072675 8.392500 4.463190 5 7 0 1.122860 11.162872 5.087335 6 7 0 2.150418 10.896682 5.925071 7 7 0 2.717272 12.531833 4.469182 8 7 0 -0.510177 7.360920 6.486649 9 7 0 3.778407 4.298344 11.974285 10 6 0 3.077568 11.742247 5.515538 11 6 0 1.481401 12.132798 4.227844 12 6 0 -0.102258 10.394898 5.143734 13 6 0 -0.064698 9.168743 4.190387 14 6 0 -1.365363 8.319331 4.370958 15 6 0 -1.375155 7.104315 3.432099 16 6 0 -1.498215 7.858883 5.799154 17 6 0 -2.210238 7.231219 8.037780 18 6 0 -0.890615 7.007476 7.764831 19 6 0 2.998914 4.752963 11.273111 20 6 0 0.110574 6.432172 8.682195 21 6 0 -0.115435 6.387347 10.063306 22 6 0 0.825846 5.834495 10.916486 23 6 0 2.019064 5.323293 10.393022 24 6 0 2.260761 5.370981 9.015791 25 6 0 1.309921 5.922425 8.171330 26 6 0 0.058596 9.653739 2.748533 27 6 0 1.181582 9.326123 1.990960 28 6 0 1.303875 9.801159 0.695324 29 6 0 0.342640 10.603575 0.103336 30 6 0 -0.783400 10.936715 0.847814 31 6 0 -0.903944 10.460736 2.142048 32 1 0 4.045991 11.795725 5.992315 33 1 0 0.819395 12.512428 3.462919 34 1 0 0.913034 7.953708 5.317703 35 1 0 -2.220104 8.957456 4.135930 36 1 0 -2.759339 7.015363 8.942068 37 1 0 -1.025286 6.802033 10.483072 38 1 0 0.645255 5.805059 11.984811 39 1 0 3.186468 4.975892 8.613322 40 1 0 1.491298 5.955640 7.103603 41 1 0 1.955682 8.705691 2.421956 42 1 0 0.473207 10.957727 -0.911932 43 1 0 -1.567294 11.561327 0.436531 44 1 0 -0.940951 11.046992 4.897804 45 1 0 -0.210724 10.059328 6.175491 46 1 0 -0.494855 6.483595 3.611514 47 1 0 -2.270886 6.501872 3.599745 48 1 0 -1.368141 7.427092 2.388625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903424 0.000000 3 F 8.726722 5.419661 0.000000 4 O 4.652578 4.243921 4.788563 0.000000 5 N 5.474825 3.871336 5.520533 2.840253 0.000000 6 N 5.989999 5.180274 6.109088 3.093469 1.352233 7 N 7.663988 5.286540 5.434779 4.454078 2.190507 8 N 2.553269 5.242652 7.424275 2.768387 4.368035 9 N 9.332364 12.626268 13.125273 8.972159 10.079869 10 C 7.266827 5.822546 6.012730 4.043245 2.083246 11 C 6.614277 3.981408 5.088250 3.769917 1.344631 12 C 4.101464 3.020786 5.802829 2.419340 1.447024 13 C 4.037756 2.884655 4.879008 1.403778 2.488245 14 C 2.848293 2.998725 5.889758 2.440879 3.845800 15 C 3.714125 3.811655 5.629524 2.952024 5.044975 16 C 1.733822 4.214639 7.178608 2.946018 4.277040 17 C 1.718220 6.317325 9.540785 4.990369 5.939071 18 C 2.539933 6.325553 8.794073 4.083336 5.337639 19 C 8.192239 11.531210 12.244184 7.958118 9.103315 20 C 3.986504 7.605726 9.487961 4.750634 6.027210 21 C 4.704424 8.682179 10.830442 6.065768 7.007089 22 C 6.078739 9.903990 11.622453 6.946174 7.903089 23 C 6.761492 10.171179 11.205525 6.743782 7.940666 24 C 6.293271 9.275176 9.913998 5.591717 7.090387 25 C 4.976398 7.961950 8.983717 4.461822 6.083445 26 C 5.265506 2.374412 3.622359 2.357781 2.979956 27 C 6.429303 3.622961 2.346721 2.644888 3.600644 28 C 7.598997 4.075526 1.344142 4.029217 4.601825 29 C 7.841872 3.614968 2.350916 4.942685 5.075609 30 C 6.922281 2.342441 3.607685 4.794683 4.653871 31 C 5.599213 1.355082 4.064864 3.684064 3.643576 32 H 8.064704 6.897434 6.644291 4.770825 3.124770 33 H 6.777123 3.357495 4.879689 4.247176 2.133570 34 H 4.135864 4.782882 5.735212 0.973764 3.224257 35 H 2.848096 2.275413 6.228133 3.356884 4.116363 36 H 2.454112 7.227921 10.619611 6.053196 6.865294 37 H 4.432027 8.689087 11.355631 6.570388 7.262604 38 H 6.777535 10.760576 12.664301 7.965696 8.746968 39 H 7.116113 9.718122 9.756023 5.776238 7.414161 40 H 4.916133 7.352590 7.986215 3.617362 5.596101 41 H 6.572012 4.511521 2.587564 2.245980 3.719621 42 H 8.875821 4.501297 2.595320 5.985958 6.037826 43 H 7.361020 2.554858 4.506132 5.764103 5.387548 44 H 4.139891 2.330679 6.142387 3.360046 2.075732 45 H 3.544983 3.864837 6.739326 2.712453 2.044587 46 H 4.205797 4.653922 5.514623 2.612742 5.166303 47 H 3.461966 4.388074 6.606922 3.936930 5.954441 48 H 4.609506 3.478295 4.911308 3.345656 5.238719 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.460465 6.420666 0.000000 9 N 9.098429 11.191198 7.608250 0.000000 10 C 1.319963 1.359456 5.745519 9.880196 0.000000 11 C 2.203666 1.320928 5.642642 11.254433 2.087686 12 C 2.436560 3.601564 3.342879 9.944042 3.473453 13 C 3.301764 4.373496 2.956264 9.953859 4.272328 14 C 4.628037 5.867089 2.475085 10.021841 5.724164 15 C 5.746879 6.876151 3.185013 10.363475 6.758541 16 C 4.749379 6.432389 1.302626 8.868620 6.008223 17 C 6.075728 8.069186 2.305002 7.743494 7.394049 18 C 5.268636 7.375411 1.379640 6.845339 6.574485 19 C 8.189430 10.338452 6.482699 1.142774 9.055712 20 C 5.629791 7.858131 2.463397 5.370668 6.857672 21 C 6.526345 8.779132 3.727753 4.814330 7.717021 22 C 7.231490 9.486810 4.872205 3.492322 8.315168 23 C 7.144404 9.356411 5.080230 2.578022 8.131005 24 C 6.332306 8.494578 4.246707 3.493778 7.315187 25 C 5.522260 7.705246 2.867085 4.815966 6.636877 26 C 4.001377 4.279325 4.421995 11.297423 4.596996 27 C 4.345402 4.333186 5.189922 11.475575 4.674940 28 C 5.409903 4.867882 6.541024 12.791373 5.490744 29 C 6.102997 5.330823 7.210326 13.873712 6.169954 30 C 5.864079 5.283315 6.682621 13.735953 6.110941 31 C 4.881643 4.776841 5.351585 12.512888 5.373559 32 H 2.099047 2.151112 6.377345 9.595117 1.080750 33 H 3.231787 2.148227 6.119538 12.193043 3.147343 34 H 3.249787 4.993446 1.934777 8.116780 4.367765 35 H 5.105202 6.104500 3.316422 10.914635 6.141963 36 H 6.947850 8.968357 3.347719 7.701861 8.255545 37 H 6.901204 9.110665 4.068057 5.618509 8.118837 38 H 8.056711 10.296962 5.829710 3.476628 9.111412 39 H 6.584516 8.630544 4.886336 3.479301 7.442559 40 H 5.122233 7.189541 2.522171 5.630368 6.206691 41 H 4.136445 4.405737 4.940708 10.676798 4.477672 42 H 7.039984 6.039042 8.285111 14.877040 6.979294 43 H 6.662372 5.963360 7.440755 14.644016 6.885040 44 H 3.261047 3.971280 4.036969 10.857862 4.124738 45 H 2.517710 4.194989 2.732746 9.095500 3.752415 46 H 5.641396 6.901778 3.006049 9.642200 6.636334 47 H 6.653527 7.873886 3.488878 10.563257 7.729020 48 H 6.076575 6.861319 4.187395 11.320816 6.939919 11 12 13 14 15 11 C 0.000000 12 C 2.523317 0.000000 13 C 3.343269 1.553621 0.000000 14 C 4.760996 2.549627 1.563917 0.000000 15 C 5.837702 3.921466 2.560109 1.535518 0.000000 16 C 5.441827 2.968105 2.521673 1.506455 2.487462 17 C 7.222831 4.777860 4.812460 3.917063 4.682496 18 C 6.663758 4.355030 4.257918 3.669431 4.360817 19 C 10.315067 8.889205 8.890996 8.910983 9.281315 20 C 7.363257 5.316879 5.262688 4.932193 5.497515 21 C 8.343423 6.345300 6.498455 6.139846 6.787772 22 C 9.210663 7.415074 7.559807 7.336194 7.903980 23 C 9.201514 7.601067 7.589614 7.529665 7.946523 24 C 8.321899 6.768784 6.566223 6.589084 6.884908 25 C 7.358616 5.582438 5.317525 5.229258 5.573761 26 C 3.218458 2.512405 1.526226 2.537827 3.003742 27 C 3.601522 3.567983 2.532876 3.628354 3.681062 28 C 4.236360 4.702986 3.806363 4.778172 4.684026 29 C 4.543882 5.064296 4.350707 5.132995 5.126042 30 C 4.240818 4.383200 3.849032 4.427406 4.660042 31 C 3.582765 3.107596 2.563059 3.125149 3.626545 32 H 3.131150 4.459863 5.200553 6.633014 7.612678 33 H 1.080501 2.856312 3.534270 4.814538 5.836497 34 H 4.356103 2.649622 1.924348 2.494214 3.084280 35 H 4.877744 2.750851 2.166422 1.092256 2.154866 36 H 8.148370 5.736609 5.871679 4.953640 5.681869 37 H 8.592346 6.501476 6.791313 6.306804 7.066117 38 H 10.045395 8.271985 8.518888 8.266494 8.883638 39 H 8.565102 7.226299 6.907419 7.063668 7.223826 40 H 6.813763 5.107594 4.607817 4.605963 4.797494 41 H 3.902722 3.807442 2.724647 3.870042 3.831353 42 H 5.367918 6.108930 5.433550 6.184691 6.093917 43 H 4.898487 5.066028 4.698264 5.102061 5.373574 44 H 2.737811 1.090465 2.189995 2.810308 4.228656 45 H 3.309969 1.090364 2.180620 2.759913 4.196928 46 H 6.016556 4.219019 2.780314 2.168978 1.091976 47 H 6.795697 4.716196 3.511171 2.172072 1.092418 48 H 5.800542 4.242753 2.824651 2.173876 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431539 0.000000 18 C 2.226647 1.366003 0.000000 19 C 7.735316 6.613954 5.702569 0.000000 20 C 3.596614 2.537698 1.474758 4.227895 0.000000 21 C 4.718103 3.033657 2.503688 3.719409 1.400199 22 C 5.973817 4.410849 3.775586 2.453389 2.420927 23 C 6.316969 5.203301 4.267329 1.435249 2.792647 24 C 5.537718 4.940326 3.764863 2.454039 2.420892 25 C 4.154843 3.757965 2.486954 3.720401 1.399736 26 C 3.866712 6.244385 5.750388 10.263114 6.752003 27 C 4.882259 7.242727 6.558026 10.505941 7.368489 28 C 6.137851 8.536113 7.911914 11.842593 8.750094 29 C 6.585167 8.991405 8.552857 12.886013 9.542080 30 C 5.873651 8.213536 7.955850 12.697697 9.081168 31 C 4.527385 6.848053 6.598551 11.453702 7.748038 32 H 6.802519 8.009934 7.102058 8.864743 7.175699 33 H 5.699544 7.615721 7.192711 11.223133 8.044426 34 H 2.460673 4.204240 3.183856 7.075489 3.778732 35 H 2.119976 4.266664 4.328843 9.790570 5.698916 36 H 3.489967 1.079742 2.208637 6.611331 2.940076 37 H 4.824902 2.750957 2.729318 4.584434 2.161049 38 H 6.861124 5.076104 4.648972 2.674534 3.403885 39 H 6.178789 5.877260 4.633560 2.675697 3.403912 40 H 3.776388 4.025065 2.686464 4.593924 2.150682 41 H 4.904279 7.146078 6.287421 9.749633 6.911144 42 H 7.650361 10.059080 9.630717 13.905163 10.614114 43 H 6.516946 8.771670 8.654446 13.588066 9.854666 44 H 3.359616 5.102025 4.953794 9.786821 6.060023 45 H 2.577057 3.932477 3.507429 8.027766 4.420754 46 H 2.771988 4.805550 4.204892 8.596602 5.106955 47 H 2.697387 4.497975 4.416868 9.471537 5.613155 48 H 3.440213 5.714931 5.413658 10.254570 6.541061 21 22 23 24 25 21 C 0.000000 22 C 1.385485 0.000000 23 C 2.407697 1.399682 0.000000 24 C 2.788654 2.426204 1.399091 0.000000 25 C 2.413994 2.788896 2.407854 1.386110 0.000000 26 C 8.012834 9.049351 9.001912 7.903802 6.700392 27 C 8.688004 9.590778 9.344446 8.133635 7.056812 28 C 10.071128 10.974291 10.705518 9.474823 8.422308 29 C 10.825314 11.828010 11.686292 10.511474 9.377704 30 C 10.298943 11.401775 11.422579 10.342155 9.119155 31 C 8.942067 10.069013 10.149673 9.119721 7.864458 32 H 7.946130 8.375742 8.084988 7.321597 6.835922 33 H 9.052936 10.007522 10.057296 9.160360 8.114056 34 H 5.102154 5.987072 5.822478 4.707727 3.525169 35 H 6.794768 8.062669 8.386232 7.533525 6.160921 36 H 2.939696 4.259851 5.272713 5.283071 4.283391 37 H 1.084434 2.133229 3.385683 3.872845 3.401625 38 H 2.147066 1.083881 2.157137 3.407838 3.872751 39 H 3.872624 3.407976 2.156584 1.083979 2.147721 40 H 3.395261 3.872412 3.390970 2.142514 1.083532 41 H 8.249513 9.037551 8.659245 7.395406 6.420193 42 H 11.903391 12.895089 12.725506 11.531122 10.419213 43 H 11.025097 12.180032 12.284411 11.250693 9.995134 44 H 7.005439 8.155748 8.468757 7.708818 6.484103 45 H 5.348611 6.434340 6.722318 6.012998 4.838358 46 H 6.463655 7.451724 7.324953 6.167458 4.935995 47 H 6.814448 7.973069 8.120427 7.151804 5.835866 48 H 7.845448 8.948427 8.942566 7.830444 6.547955 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824878 2.428752 1.385025 0.000000 30 C 2.442891 2.786027 2.381061 1.390393 0.000000 31 C 1.394830 2.378990 2.720756 2.393893 1.384243 32 H 5.568622 5.505870 6.289325 7.058053 7.108221 33 H 3.043233 3.528510 3.904521 3.893304 3.448275 34 H 3.197000 3.608720 4.993217 5.876800 5.635258 35 H 2.757201 4.038352 4.996802 5.053631 4.097963 36 H 7.298059 8.317955 9.606203 10.030988 9.208598 37 H 8.314452 9.130019 10.498559 11.138306 10.487721 38 H 10.023241 10.609552 11.993961 12.817441 12.345350 39 H 8.127828 8.173111 9.461609 10.591414 10.563824 40 H 5.890264 6.131492 7.475906 8.480947 8.313859 41 H 2.145783 1.081630 2.146196 3.402921 3.867552 42 H 3.907850 3.404514 2.147308 1.083162 2.162454 43 H 3.409950 3.868941 3.377688 2.162441 1.083413 44 H 2.749476 3.989521 4.924650 4.983086 4.054554 45 H 3.461369 4.470615 5.691475 6.121559 5.429724 46 H 3.331795 3.676493 4.769258 5.475669 5.248960 47 H 4.010650 4.741743 5.665675 5.989939 5.427115 48 H 2.668908 3.203989 3.955140 4.270757 3.877303 31 32 33 34 35 31 C 0.000000 32 H 6.411600 0.000000 33 H 2.987313 4.162022 0.000000 34 H 4.435244 5.003161 4.922492 0.000000 35 H 2.822710 7.125018 4.725393 3.495805 0.000000 36 H 7.845594 8.824138 8.546704 5.244314 5.211665 37 H 9.108979 8.415563 9.235476 5.635997 6.808791 38 H 10.997969 9.130339 10.846280 7.009902 8.930444 39 H 9.417662 7.356533 9.430221 4.989688 8.070372 40 H 7.116888 6.470549 7.529775 2.741550 5.620719 41 H 3.366897 5.163833 4.106824 3.168272 4.520872 42 H 3.386789 7.818930 4.655777 6.930075 6.061017 43 H 2.135444 7.901307 3.969874 6.556889 4.570762 44 H 2.817669 5.160246 2.702817 3.630700 2.565706 45 H 4.112218 4.600897 3.799591 2.536192 3.067823 46 H 4.259617 7.382833 6.172209 2.656024 3.061288 47 H 4.434638 8.582086 6.759834 3.898276 2.513954 48 H 3.078843 7.834817 5.639155 3.749744 2.474051 36 37 38 39 40 36 H 0.000000 37 H 2.329623 0.000000 38 H 4.723811 2.457618 0.000000 39 H 6.294453 4.956776 4.302583 0.000000 40 H 4.750882 4.297718 4.956275 2.472400 0.000000 41 H 8.221952 8.802935 10.078645 7.332070 5.449427 42 H 11.094724 12.221350 13.889045 11.570419 9.502957 43 H 9.717557 11.130033 13.091706 11.525021 9.231931 44 H 5.993049 7.015839 8.956538 8.227935 6.058320 45 H 4.838916 5.461569 7.251187 6.582193 4.538560 46 H 5.815967 6.899352 8.477757 6.390882 4.051940 47 H 5.389125 7.001557 8.904985 7.566193 5.170050 48 H 6.712120 8.125780 9.938387 8.093187 5.707238 41 42 43 44 45 41 H 0.000000 42 H 4.287681 0.000000 43 H 4.950548 2.519192 0.000000 44 H 4.472359 5.980037 4.534292 0.000000 45 H 4.540338 7.176799 6.085387 1.772341 0.000000 46 H 3.515379 6.435571 6.083914 4.762157 4.409147 47 H 4.909978 6.909408 6.008249 4.910377 4.851209 48 H 3.561422 5.172004 4.576269 4.425172 4.754853 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774337 1.771381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321793 0.0730447 0.0655427 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0847026218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0422423290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000424 0.000269 -0.000404 Rot= 1.000000 -0.000002 0.000017 0.000013 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3650 3580. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3655 3334. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390250 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003497 0.000054511 -0.000016965 2 9 0.000000645 0.000002196 -0.000000526 3 9 0.000001487 0.000000669 -0.000001486 4 8 -0.000008551 -0.000011379 -0.000011170 5 7 0.000022465 -0.000033136 -0.000033506 6 7 -0.000003993 0.000007373 0.000006696 7 7 0.000002603 0.000002659 0.000002668 8 7 -0.000001526 0.000035558 0.000008376 9 7 0.029601733 -0.017256569 0.026613874 10 6 0.000000698 0.000001465 0.000000976 11 6 -0.000007327 0.000012454 0.000015314 12 6 -0.000004037 0.000016923 0.000009675 13 6 -0.000002930 0.000026905 0.000011395 14 6 0.000006654 0.000039061 0.000009784 15 6 0.000012291 0.000006655 -0.000003234 16 6 -0.000039089 -0.000056846 -0.000031156 17 6 0.000014355 -0.000019389 -0.000006826 18 6 -0.000022624 0.000004814 0.000008389 19 6 -0.029023399 0.016916494 -0.026097783 20 6 0.000060185 -0.000037914 0.000054862 21 6 -0.000046865 0.000070430 -0.000131182 22 6 0.000366952 -0.000149817 -0.000172600 23 6 -0.000666717 0.000385387 -0.000605193 24 6 -0.000082694 0.000002970 0.000425576 25 6 -0.000137927 0.000042368 -0.000041180 26 6 -0.000010270 -0.000031460 -0.000010139 27 6 0.000004678 0.000011678 0.000002881 28 6 -0.000001141 0.000004271 0.000002307 29 6 -0.000000883 -0.000001152 -0.000000865 30 6 0.000004266 0.000010418 0.000004599 31 6 -0.000005803 -0.000008042 -0.000002570 32 1 0.000002212 -0.000002569 -0.000001173 33 1 0.000004516 -0.000006842 -0.000005743 34 1 -0.000002047 0.000001322 0.000013514 35 1 -0.000011861 -0.000014395 0.000002213 36 1 0.000001887 -0.000015254 -0.000006747 37 1 -0.000018100 0.000006688 -0.000012983 38 1 0.000001102 -0.000000458 0.000012731 39 1 0.000004664 -0.000021035 -0.000005956 40 1 -0.000018445 -0.000001142 -0.000013767 41 1 0.000000273 0.000002294 0.000001225 42 1 0.000000810 0.000003711 0.000001363 43 1 -0.000001619 -0.000000875 -0.000000151 44 1 -0.000001063 0.000000264 0.000005881 45 1 0.000004205 -0.000003994 -0.000000632 46 1 -0.000001272 0.000000670 0.000000037 47 1 -0.000001576 0.000001972 0.000001268 48 1 -0.000000423 0.000000088 -0.000002069 ------------------------------------------------------------------- Cartesian Forces: Max 0.029601733 RMS 0.005064433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043386060 RMS 0.002691432 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312164 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27645 -0.00002 0.00000 -0.00002 -0.00002 3.27643 R2 3.24696 0.00004 0.00000 0.00004 0.00004 3.24701 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65276 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84015 0.00001 0.00000 0.00001 0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46161 0.00002 0.00000 0.00002 0.00002 2.46163 R14 2.60714 0.00001 0.00000 0.00001 0.00001 2.60716 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95537 -0.00001 0.00000 -0.00001 -0.00001 2.95537 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 0.00000 0.00000 0.00000 0.00000 2.58137 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78689 0.00006 0.00000 0.00007 0.00007 2.78696 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71320 R33 2.64599 -0.00012 0.00000 -0.00013 -0.00013 2.64586 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61819 0.00015 0.00000 0.00017 0.00017 2.61836 R36 2.04928 0.00001 0.00000 0.00002 0.00002 2.04930 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64390 -0.00030 0.00000 -0.00035 -0.00035 2.64355 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04758 0.00001 0.00000 0.00001 0.00001 2.04759 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 -0.00001 0.00000 -0.00001 -0.00001 1.56306 A2 1.86177 -0.00001 0.00000 -0.00001 -0.00001 1.86176 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11151 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25686 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78557 A8 1.95815 0.00002 0.00000 0.00003 0.00003 1.95818 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90181 0.00000 0.00000 0.00000 0.00000 1.90181 A17 1.85922 0.00000 0.00000 0.00000 0.00000 1.85922 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91426 0.00000 0.00000 0.00000 0.00000 1.91426 A22 1.92951 -0.00001 0.00000 -0.00001 -0.00001 1.92950 A23 1.86906 0.00000 0.00000 0.00000 0.00000 1.86906 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90802 0.00000 0.00000 -0.00001 -0.00001 1.90801 A26 1.92715 0.00001 0.00000 0.00001 0.00001 1.92716 A27 1.94386 0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92710 -0.00001 0.00000 -0.00002 -0.00002 1.92709 A29 1.88459 0.00001 0.00000 0.00001 0.00001 1.88459 A30 1.91479 0.00001 0.00000 0.00001 0.00001 1.91480 A31 1.90258 0.00000 0.00000 0.00000 0.00000 1.90257 A32 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89628 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14496 0.00001 0.00000 0.00002 0.00002 2.14497 A41 2.15353 -0.00001 0.00000 -0.00001 -0.00001 2.15352 A42 1.92611 0.00002 0.00000 0.00002 0.00002 1.92613 A43 2.10981 0.00000 0.00000 0.00000 0.00000 2.10981 A44 2.24706 -0.00001 0.00000 -0.00001 -0.00001 2.24705 A45 1.99276 -0.00003 0.00000 -0.00003 -0.00003 1.99272 A46 2.08178 0.00001 0.00000 0.00001 0.00001 2.08179 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20863 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11357 A49 2.09062 0.00004 0.00000 0.00005 0.00005 2.09067 A50 2.07904 -0.00009 0.00000 -0.00010 -0.00010 2.07894 A51 2.10658 -0.00001 0.00000 -0.00002 -0.00002 2.10657 A52 2.10017 -0.00001 0.00000 -0.00002 -0.00002 2.10015 A53 2.07629 0.00003 0.00000 0.00003 0.00003 2.07632 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09519 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09349 0.00003 0.00000 0.00003 0.00003 2.09353 A59 2.09782 -0.00007 0.00000 -0.00008 -0.00008 2.09774 A60 2.08836 0.00009 0.00000 0.00011 0.00011 2.08847 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09502 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10633 -0.00001 0.00000 -0.00001 -0.00001 2.10632 A64 2.08508 -0.00001 0.00000 -0.00001 -0.00001 2.08507 A65 2.09176 0.00002 0.00000 0.00003 0.00003 2.09178 A66 2.09893 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13991 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14103 0.00002 0.00000 0.00002 0.00002 3.14105 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14235 D1 0.00041 0.00000 0.00000 -0.00001 -0.00001 0.00040 D2 3.12630 0.00002 0.00000 0.00002 0.00002 3.12632 D3 0.00786 0.00000 0.00000 0.00000 0.00000 0.00786 D4 -3.11361 0.00001 0.00000 0.00001 0.00001 -3.11360 D5 1.25118 0.00000 0.00000 0.00000 0.00000 1.25117 D6 -0.86309 0.00000 0.00000 0.00000 0.00000 -0.86310 D7 -2.96333 -0.00001 0.00000 -0.00001 -0.00001 -2.96333 D8 0.00556 0.00000 0.00000 0.00000 0.00000 0.00556 D9 3.08492 0.00001 0.00000 0.00001 0.00001 3.08493 D10 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00679 D11 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D12 -3.07942 -0.00001 0.00000 -0.00001 -0.00001 -3.07943 D13 0.06922 -0.00001 0.00000 -0.00001 -0.00001 0.06920 D14 -1.58799 -0.00001 0.00000 -0.00001 -0.00001 -1.58800 D15 2.55351 -0.00001 0.00000 -0.00001 -0.00001 2.55350 D16 0.50928 -0.00001 0.00000 -0.00001 -0.00001 0.50927 D17 1.47781 0.00000 0.00000 0.00000 0.00000 1.47781 D18 -0.66389 0.00000 0.00000 0.00000 0.00000 -0.66388 D19 -2.70811 0.00000 0.00000 0.00000 0.00000 -2.70811 D20 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D21 3.13190 0.00000 0.00000 0.00000 0.00000 3.13190 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13565 0.00000 0.00000 0.00000 0.00000 -3.13566 D24 0.00470 0.00000 0.00000 0.00000 0.00000 0.00470 D25 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D26 -0.00857 0.00000 0.00000 0.00001 0.00001 -0.00856 D27 -3.13437 -0.00002 0.00000 -0.00002 -0.00002 -3.13440 D28 0.01503 0.00000 0.00000 0.00000 0.00000 0.01502 D29 -3.13641 0.00001 0.00000 0.00001 0.00001 -3.13640 D30 0.94552 0.00000 0.00000 0.00000 0.00000 0.94552 D31 3.06836 0.00000 0.00000 0.00000 0.00000 3.06835 D32 -1.09889 0.00000 0.00000 0.00000 0.00000 -1.09888 D33 3.07075 0.00000 0.00000 0.00000 0.00000 3.07075 D34 -1.08960 0.00000 0.00000 0.00000 0.00000 -1.08960 D35 1.02634 0.00000 0.00000 0.00000 0.00000 1.02634 D36 -1.11718 0.00000 0.00000 0.00000 0.00000 -1.11717 D37 1.00566 0.00000 0.00000 0.00000 0.00000 1.00566 D38 3.12160 0.00000 0.00000 0.00000 0.00000 3.12160 D39 -1.03984 -0.00001 0.00000 -0.00001 -0.00001 -1.03985 D40 1.09204 0.00000 0.00000 0.00000 0.00000 1.09204 D41 -3.12819 -0.00001 0.00000 -0.00001 -0.00001 -3.12820 D42 3.12967 0.00000 0.00000 -0.00001 -0.00001 3.12966 D43 -1.02164 0.00000 0.00000 0.00000 0.00000 -1.02164 D44 1.04131 0.00000 0.00000 -0.00001 -0.00001 1.04131 D45 1.02528 0.00000 0.00000 0.00000 0.00000 1.02528 D46 -3.12602 0.00000 0.00000 0.00000 0.00000 -3.12602 D47 -1.06307 0.00000 0.00000 -0.00001 -0.00001 -1.06308 D48 -0.02824 -0.00002 0.00000 -0.00002 -0.00002 -0.02826 D49 -3.13826 -0.00001 0.00000 -0.00001 -0.00001 -3.13827 D50 2.04449 -0.00002 0.00000 -0.00002 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D69 -0.01442 0.00000 0.00000 0.00000 0.00000 -0.01442 D70 3.13786 -0.00001 0.00000 -0.00001 -0.00001 3.13785 D71 3.10502 -0.00001 0.00000 -0.00001 -0.00001 3.10502 D72 -0.02588 -0.00001 0.00000 -0.00002 -0.00002 -0.02590 D73 2.84344 -0.00006 0.00000 -0.00006 -0.00006 2.84337 D74 -0.29641 -0.00005 0.00000 -0.00006 -0.00006 -0.29647 D75 -0.30933 -0.00005 0.00000 -0.00006 -0.00006 -0.30939 D76 2.83400 -0.00005 0.00000 -0.00005 -0.00005 2.83395 D77 3.13178 0.00001 0.00000 0.00001 0.00001 3.13179 D78 -0.02858 0.00000 0.00000 0.00001 0.00001 -0.02857 D79 -0.01154 0.00001 0.00000 0.00001 0.00001 -0.01153 D80 3.11129 0.00000 0.00000 0.00000 0.00000 3.11129 D81 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13552 D82 -0.00009 -0.00001 0.00000 -0.00001 -0.00001 -0.00010 D83 0.00779 0.00000 0.00000 0.00000 0.00000 0.00778 D84 -3.13997 -0.00001 0.00000 -0.00001 -0.00001 -3.13998 D85 0.00730 -0.00001 0.00000 -0.00001 -0.00001 0.00729 D86 3.13926 -0.00001 0.00000 -0.00001 -0.00001 3.13926 D87 -3.11578 0.00000 0.00000 0.00000 0.00000 -3.11578 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13855 0.00000 0.00000 0.00000 0.00000 3.13855 D90 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D91 0.00656 0.00000 0.00000 0.00000 0.00000 0.00656 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14094 0.00001 0.00000 0.00001 0.00001 3.14095 D94 0.00197 0.00001 0.00000 0.00001 0.00001 0.00199 D95 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D96 3.13974 0.00001 0.00000 0.00001 0.00001 3.13975 D97 0.00013 0.00000 0.00000 0.00000 0.00000 0.00012 D98 -3.13528 0.00000 0.00000 0.00000 0.00000 -3.13527 D99 3.13909 -0.00001 0.00000 -0.00001 -0.00001 3.13908 D100 0.00369 0.00000 0.00000 0.00000 0.00000 0.00368 D101 -3.11008 0.00001 0.00000 0.00001 0.00001 -3.11007 D102 0.02572 0.00001 0.00000 0.00001 0.00001 0.02573 D103 0.00163 0.00000 0.00000 0.00000 0.00000 0.00164 D104 3.13743 0.00000 0.00000 0.00000 0.00000 3.13743 D105 -0.02235 -0.00001 0.00000 -0.00001 -0.00001 -0.02236 D106 3.10889 -0.00001 0.00000 -0.00001 -0.00001 3.10888 D107 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13330 D108 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D109 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D110 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D111 0.00387 0.00000 0.00000 0.00000 0.00000 0.00387 D112 -3.13591 0.00000 0.00000 0.00001 0.00001 -3.13590 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D121 3.13236 0.00000 0.00000 0.00000 0.00000 3.13236 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00828 0.00000 0.00000 0.00000 0.00000 -0.00828 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043386 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.033001 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.086087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994765 7.921752 6.672784 2 9 0 -2.010120 10.816106 2.839118 3 9 0 2.399413 9.470395 -0.010061 4 8 0 1.072263 8.392647 4.462906 5 7 0 1.122587 11.163021 5.087050 6 7 0 2.150040 10.896768 5.924894 7 7 0 2.717154 12.531878 4.469061 8 7 0 -0.510792 7.361198 6.486195 9 7 0 3.795870 4.287712 11.990695 10 6 0 3.077288 11.742272 5.515457 11 6 0 1.481282 12.132921 4.227595 12 6 0 -0.102592 10.395132 5.143328 13 6 0 -0.065024 9.168973 4.189988 14 6 0 -1.365761 8.319652 4.370436 15 6 0 -1.375551 7.104639 3.431574 16 6 0 -1.498758 7.859226 5.798625 17 6 0 -2.210923 7.231660 8.037233 18 6 0 -0.891303 7.007802 7.764377 19 6 0 2.998363 4.752876 11.273263 20 6 0 0.109829 6.432436 8.681824 21 6 0 -0.116139 6.387697 10.062873 22 6 0 0.825186 5.834758 10.916096 23 6 0 2.018225 5.323449 10.392810 24 6 0 2.259868 5.371035 9.015753 25 6 0 1.309097 5.922538 8.171111 26 6 0 0.058453 9.653965 2.748147 27 6 0 1.181507 9.326288 1.990701 28 6 0 1.303980 9.801330 0.695084 29 6 0 0.342864 10.603811 0.102991 30 6 0 -0.783242 10.937011 0.847342 31 6 0 -0.903968 10.461027 2.141558 32 1 0 4.045665 11.795688 5.992336 33 1 0 0.819381 12.512590 3.462597 34 1 0 0.912499 7.953870 5.317412 35 1 0 -2.220441 8.957830 4.135333 36 1 0 -2.760089 7.015862 8.941492 37 1 0 -1.025952 6.802499 10.482630 38 1 0 0.644585 5.805410 11.984430 39 1 0 3.185549 4.975809 8.613338 40 1 0 1.490533 5.955640 7.103385 41 1 0 1.955521 8.705808 2.421783 42 1 0 0.473572 10.957967 -0.912257 43 1 0 -1.567050 11.561675 0.435973 44 1 0 -0.941215 11.047285 4.897315 45 1 0 -0.211184 10.059570 6.175075 46 1 0 -0.495306 6.483861 3.611067 47 1 0 -2.271336 6.502255 3.599143 48 1 0 -1.368424 7.427413 2.388100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903448 0.000000 3 F 8.726733 5.419662 0.000000 4 O 4.652528 4.243928 4.788560 0.000000 5 N 5.474757 3.871356 5.520489 2.840256 0.000000 6 N 5.989914 5.180294 6.109044 3.093482 1.352232 7 N 7.663921 5.286559 5.434719 4.454093 2.190508 8 N 2.553264 5.242666 7.424240 2.768330 4.367996 9 N 9.359443 12.652305 13.146423 8.996451 10.103299 10 C 7.266746 5.822567 6.012677 4.043263 2.083247 11 C 6.614219 3.981426 5.088196 3.769923 1.344631 12 C 4.101403 3.020805 5.802809 2.419340 1.447026 13 C 4.037724 2.884665 4.879008 1.403777 2.488246 14 C 2.848295 2.998736 5.889779 2.440869 3.845797 15 C 3.714158 3.811650 5.629565 2.952017 5.044973 16 C 1.733811 4.214654 7.178609 2.945986 4.277014 17 C 1.718242 6.317354 9.540758 4.990291 5.938978 18 C 2.539968 6.325592 8.794036 4.083271 5.337573 19 C 8.192910 11.531802 12.244473 7.958564 9.103720 20 C 3.986579 7.605785 9.487900 4.750576 6.027148 21 C 4.704521 8.682200 10.830283 6.065620 7.006923 22 C 6.078919 9.904057 11.622261 6.946041 7.902949 23 C 6.761645 10.171288 11.205453 6.743781 7.940646 24 C 6.293395 9.275365 9.914108 5.591865 7.090501 25 C 4.976451 7.962057 8.983743 4.461873 6.083492 26 C 5.265499 2.374414 3.622362 2.357781 2.979948 27 C 6.429298 3.622962 2.346723 2.644886 3.600615 28 C 7.599008 4.075526 1.344143 4.029214 4.601789 29 C 7.841899 3.614967 2.350916 4.942684 5.075581 30 C 6.922312 2.342439 3.607686 4.794684 4.653858 31 C 5.599229 1.355081 4.064866 3.684066 3.643576 32 H 8.064617 6.897455 6.644238 4.770845 3.124771 33 H 6.777079 3.357508 4.879632 4.247175 2.133569 34 H 4.135792 4.782890 5.735219 0.973771 3.224260 35 H 2.848104 2.275433 6.228167 3.356879 4.116366 36 H 2.454128 7.227951 10.619581 6.053114 6.865190 37 H 4.432142 8.689125 11.355498 6.570247 7.262414 38 H 6.777710 10.760635 12.664097 7.965552 8.746790 39 H 7.116222 9.718316 9.756143 5.776404 7.414318 40 H 4.916189 7.352732 7.986280 3.617468 5.596231 41 H 6.571993 4.511522 2.587565 2.245974 3.719586 42 H 8.875855 4.501296 2.595321 5.985957 6.037793 43 H 7.361061 2.554856 4.506133 5.764105 5.387540 44 H 4.139845 2.330703 6.142370 3.360046 2.075734 45 H 3.544898 3.864857 6.739306 2.712451 2.044590 46 H 4.205822 4.653914 5.514648 2.612732 5.166298 47 H 3.462021 4.388073 6.606974 3.936918 5.954437 48 H 4.609541 3.478280 4.911369 3.345661 5.238724 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460419 6.420623 0.000000 9 N 9.120435 11.211820 7.634997 0.000000 10 C 1.319964 1.359456 5.745473 9.900280 0.000000 11 C 2.203664 1.320929 5.642604 11.276984 2.087686 12 C 2.436562 3.601568 3.342854 9.969204 3.473457 13 C 3.301770 4.373503 2.956235 9.979191 4.272337 14 C 4.628037 5.867093 2.475084 10.048250 5.724167 15 C 5.746884 6.876157 3.185018 10.389284 6.758548 16 C 4.749351 6.432367 1.302636 8.895535 6.008197 17 C 6.075606 8.069083 2.304982 7.770345 7.393926 18 C 5.268541 7.375330 1.379647 6.872426 6.574387 19 C 8.189756 10.338719 6.483327 1.169233 9.055949 20 C 5.629688 7.858035 2.463444 5.397719 6.857554 21 C 6.526113 8.778909 3.727745 4.840481 7.716763 22 C 7.231271 9.486581 4.872255 3.517540 8.314901 23 C 7.144336 9.356322 5.080353 2.604998 8.130896 24 C 6.332392 8.494657 4.246877 3.518974 7.315251 25 C 5.522286 7.705270 2.867173 4.842100 6.636889 26 C 4.001376 4.279325 4.421970 11.322087 4.596998 27 C 4.345381 4.333161 5.189887 11.498784 4.674919 28 C 5.409872 4.867839 6.540995 12.814068 5.490707 29 C 6.102971 5.330784 7.210309 13.897261 6.169923 30 C 5.864069 5.283297 6.682615 13.760661 6.110928 31 C 4.881646 4.776842 5.351579 12.538094 5.373563 32 H 2.099047 2.151112 6.377296 9.613138 1.080750 33 H 3.231786 2.148228 6.119505 12.216242 3.147342 34 H 3.249799 4.993461 1.934701 8.141698 4.367783 35 H 5.105204 6.104510 3.316427 10.941332 6.141970 36 H 6.947709 8.968237 3.347697 7.727940 8.255401 37 H 6.900936 9.110414 4.068049 5.643437 8.118543 38 H 8.056444 10.296684 5.829748 3.497720 9.111091 39 H 6.584662 8.630679 4.886488 3.500359 7.442689 40 H 5.122356 7.189657 2.522265 5.655296 6.206804 41 H 4.136415 4.405706 4.940660 10.699092 4.477644 42 H 7.039952 6.038993 8.285096 14.900206 6.979253 43 H 6.662365 5.963346 7.440758 14.669119 6.885030 44 H 3.261047 3.971282 4.036959 10.883375 4.124739 45 H 2.517711 4.194992 2.732723 9.120981 3.752416 46 H 5.641401 6.901780 3.006048 9.667236 6.636340 47 H 6.653527 7.873890 3.488892 10.589303 7.729024 48 H 6.076588 6.861334 4.187398 11.346255 6.939936 11 12 13 14 15 11 C 0.000000 12 C 2.523318 0.000000 13 C 3.343272 1.553620 0.000000 14 C 4.760995 2.549623 1.563913 0.000000 15 C 5.837702 3.921463 2.560107 1.535518 0.000000 16 C 5.441805 2.968083 2.521655 1.506454 2.487470 17 C 7.222747 4.777792 4.812416 3.917068 4.682528 18 C 6.663696 4.354994 4.257893 3.669455 4.360855 19 C 10.315427 8.889717 8.891515 8.911593 9.281917 20 C 7.363190 5.316863 5.262680 4.932243 5.497575 21 C 8.343250 6.345206 6.498376 6.139857 6.787801 22 C 9.210503 7.415027 7.559761 7.336253 7.904043 23 C 9.201473 7.601111 7.589663 7.529780 7.946644 24 C 8.322004 6.768932 6.566388 6.589271 6.885107 25 C 7.358656 5.582511 5.317601 5.229355 5.573858 26 C 3.218451 2.512400 1.526227 2.537833 3.003748 27 C 3.601492 3.567968 2.532874 3.628365 3.681085 28 C 4.236317 4.702969 3.806363 4.778190 4.684059 29 C 4.543845 5.064284 4.350710 5.133017 5.126072 30 C 4.240799 4.383197 3.849036 4.427425 4.660061 31 C 3.582763 3.107599 2.563064 3.125162 3.626551 32 H 3.131150 4.459866 5.200563 6.633017 7.612688 33 H 1.080501 2.856312 3.534267 4.814535 5.836491 34 H 4.356109 2.649618 1.924347 2.494199 3.084274 35 H 4.877752 2.750850 2.166423 1.092256 2.154863 36 H 8.148273 5.736533 5.871631 4.953642 5.681903 37 H 8.592152 6.501365 6.791238 6.306832 7.066179 38 H 10.045195 8.271910 8.518828 8.266547 8.883709 39 H 8.565251 7.226473 6.907596 7.063847 7.224003 40 H 6.813887 5.107735 4.607944 4.606081 4.797585 41 H 3.902686 3.807421 2.724642 3.870049 3.831378 42 H 5.367874 6.108917 5.433552 6.184715 6.093953 43 H 4.898473 5.066029 4.698269 5.102081 5.373590 44 H 2.737813 1.090465 2.189995 2.810306 4.228652 45 H 3.309970 1.090364 2.180618 2.759907 4.196923 46 H 6.016551 4.219015 2.780309 2.168977 1.091977 47 H 6.795696 4.716190 3.511167 2.172070 1.092418 48 H 5.800549 4.242754 2.824656 2.173880 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431539 0.000000 18 C 2.226681 1.366001 0.000000 19 C 7.735966 6.614599 5.703198 0.000000 20 C 3.596682 2.537745 1.474795 4.228487 0.000000 21 C 4.718140 3.033746 2.503696 3.719920 1.400129 22 C 5.973918 4.411025 3.775671 2.453719 2.420934 23 C 6.317110 5.203432 4.267441 1.435765 2.792723 24 C 5.537894 4.940384 3.764946 2.454353 2.420897 25 C 4.154937 3.757960 2.486963 3.720897 1.399666 26 C 3.866705 6.244361 5.750372 10.263593 6.751993 27 C 4.882251 7.242692 6.557992 10.506332 7.368446 28 C 6.137853 8.536093 7.911888 11.842959 8.750055 29 C 6.585177 8.991407 8.552852 12.886430 9.542067 30 C 5.873664 8.213552 7.955863 12.698185 9.081183 31 C 4.527393 6.848060 6.598562 11.454222 7.748058 32 H 6.802491 8.009797 7.101946 8.864887 7.175557 33 H 5.699526 7.615658 7.192666 11.223529 8.044381 34 H 2.460626 4.204137 3.183769 7.075969 3.778664 35 H 2.119976 4.266682 4.328878 9.791200 5.698979 36 H 3.489962 1.079740 2.208626 6.611961 2.940110 37 H 4.824948 2.751055 2.729318 4.584884 2.160983 38 H 6.861215 5.076266 4.649036 2.674670 3.403870 39 H 6.178952 5.877302 4.633622 2.675806 3.403896 40 H 3.776493 4.025056 2.686466 4.594352 2.150616 41 H 4.904264 7.146023 6.287364 9.749969 6.911072 42 H 7.650374 10.059087 9.630715 13.905560 10.614100 43 H 6.516965 8.771701 8.654473 13.588583 9.854698 44 H 3.359603 5.101983 4.953783 9.787367 6.060036 45 H 2.577029 3.932386 3.507383 8.028307 4.420741 46 H 2.771995 4.805568 4.204916 8.597167 5.106996 47 H 2.697399 4.498035 4.416927 9.472178 5.613240 48 H 3.440222 5.714965 5.413693 10.255149 6.541114 21 22 23 24 25 21 C 0.000000 22 C 1.385576 0.000000 23 C 2.407694 1.399503 0.000000 24 C 2.788453 2.425831 1.398908 0.000000 25 C 2.413801 2.788694 2.407845 1.386197 0.000000 26 C 8.012752 9.049287 9.001941 7.903960 6.700462 27 C 8.687874 9.590642 9.344424 8.133771 7.056859 28 C 10.071003 10.974152 10.705487 9.474954 8.422353 29 C 10.825227 11.827921 11.686292 10.511620 9.377765 30 C 10.298898 11.401747 11.422621 10.342318 9.119233 31 C 8.942031 10.069004 10.149733 9.119892 7.864543 32 H 7.945832 8.375415 8.084835 7.321631 6.835917 33 H 9.052798 10.007403 10.057277 9.160477 8.114105 34 H 5.101998 5.986945 5.822491 4.707882 3.525222 35 H 6.794807 8.062764 8.386360 7.533709 6.161018 36 H 2.939824 4.260078 5.272843 5.283080 4.283354 37 H 1.084443 2.133336 3.385656 3.872651 3.401456 38 H 2.147124 1.083889 2.156949 3.407472 3.872557 39 H 3.872431 3.407609 2.156390 1.083987 2.147775 40 H 3.395091 3.872217 3.390935 2.142613 1.083538 41 H 8.249344 9.037364 8.659190 7.395524 6.420221 42 H 11.903302 12.894992 12.725497 11.531263 10.419271 43 H 11.025080 12.180038 12.284472 11.250864 9.995221 44 H 7.005391 8.155754 8.468828 7.708973 6.484186 45 H 5.348520 6.434313 6.722381 6.013145 4.838435 46 H 6.463654 7.451743 7.325055 6.167657 4.936087 47 H 6.814529 7.973192 8.120580 7.152001 5.835962 48 H 7.845468 8.948473 8.942675 7.830643 6.548051 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824880 2.428752 1.385025 0.000000 30 C 2.442892 2.786026 2.381061 1.390394 0.000000 31 C 1.394831 2.378990 2.720757 2.393894 1.384244 32 H 5.568626 5.505853 6.289290 7.058023 7.108209 33 H 3.043220 3.528474 3.904471 3.893258 3.448248 34 H 3.197005 3.608726 4.993224 5.876807 5.635264 35 H 2.757217 4.038373 4.996834 5.053668 4.097997 36 H 7.298033 8.317917 9.606182 10.030991 9.208616 37 H 8.314386 9.129909 10.498458 11.138246 10.487701 38 H 10.023165 10.609405 11.993811 12.817342 12.345313 39 H 8.127997 8.173260 9.461750 10.591566 10.563993 40 H 5.890378 6.131582 7.475991 8.481046 8.313975 41 H 2.145782 1.081630 2.146197 3.402920 3.867551 42 H 3.907852 3.404513 2.147308 1.083162 2.162455 43 H 3.409951 3.868941 3.377687 2.162441 1.083413 44 H 2.749472 3.989509 4.924637 4.983078 4.054553 45 H 3.461365 4.470601 5.691459 6.121549 5.429723 46 H 3.331792 3.676504 4.769275 5.475683 5.248965 47 H 4.010659 4.741769 5.665716 5.989981 5.427145 48 H 2.668922 3.204029 3.955190 4.270799 3.877325 31 32 33 34 35 31 C 0.000000 32 H 6.411604 0.000000 33 H 2.987305 4.162022 0.000000 34 H 4.435250 5.003181 4.922493 0.000000 35 H 2.822736 7.125025 4.725400 3.495792 0.000000 36 H 7.845601 8.823976 8.546632 5.244208 5.211682 37 H 9.108962 8.415223 9.235326 5.635842 6.808850 38 H 10.997951 9.129949 10.846126 7.009763 8.930535 39 H 9.417840 7.356644 9.430374 4.989863 8.070549 40 H 7.117013 6.470648 7.529898 2.741668 5.620837 41 H 3.366896 5.163808 4.106786 3.168277 4.520888 42 H 3.386791 7.818889 4.655726 6.930082 6.061057 43 H 2.135445 7.901297 3.969855 6.556895 4.570797 44 H 2.817674 5.160247 2.702819 3.630696 2.565708 45 H 4.112223 4.600898 3.799593 2.536183 3.067815 46 H 4.259614 7.382843 6.172197 2.656022 3.061286 47 H 4.434651 8.582092 6.759830 3.898261 2.513949 48 H 3.078849 7.834838 5.639154 3.749751 2.474052 36 37 38 39 40 36 H 0.000000 37 H 2.329778 0.000000 38 H 4.724031 2.457699 0.000000 39 H 6.294452 4.956590 4.302208 0.000000 40 H 4.750842 4.297576 4.956087 2.472470 0.000000 41 H 8.221892 8.802785 10.078447 7.332205 5.449499 42 H 11.094734 12.221290 13.888939 11.570566 9.503052 43 H 9.717593 11.130043 13.091706 11.525196 9.232054 44 H 5.993000 7.015777 8.956518 8.228112 6.058464 45 H 4.838817 5.461446 7.251126 6.582368 4.538706 46 H 5.815987 6.899383 8.477786 6.391059 4.052019 47 H 5.389189 7.001679 8.905123 7.566359 5.170121 48 H 6.712157 8.125836 9.938443 8.093369 5.707334 41 42 43 44 45 41 H 0.000000 42 H 4.287681 0.000000 43 H 4.950547 2.519193 0.000000 44 H 4.472343 5.980027 4.534296 0.000000 45 H 4.540317 7.176787 6.085390 1.772341 0.000000 46 H 3.515395 6.435589 6.083918 4.762154 4.409145 47 H 4.910004 6.909459 6.008277 4.910373 4.851200 48 H 3.561465 5.172051 4.576284 4.425171 4.754853 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774337 1.771382 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320326 0.0729931 0.0654916 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2071394947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1646892328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000620 -0.000231 0.000348 Rot= 1.000000 0.000000 -0.000014 -0.000018 Ang= 0.00 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 6.44D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3129 1656. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2439 2174. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438211 A.U. after 11 cycles NFock= 11 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 0.000012420 0.000029305 0.000028536 2 9 0.000000107 0.000000725 0.000001672 3 9 -0.000001590 0.000001322 0.000000826 4 8 -0.000012814 -0.000017936 -0.000000838 5 7 0.000019944 -0.000034861 -0.000032562 6 7 -0.000002995 0.000005786 0.000008315 7 7 -0.000000834 0.000000988 0.000002478 8 7 0.000011211 0.000019231 0.000009949 9 7 -0.015239917 0.008880787 -0.013705527 10 6 0.000000550 0.000000539 0.000001867 11 6 -0.000005970 0.000015368 0.000012850 12 6 -0.000001095 0.000019561 0.000009137 13 6 0.000001786 0.000032752 0.000009456 14 6 0.000005710 0.000042993 0.000006028 15 6 0.000010976 0.000000869 -0.000000241 16 6 -0.000001987 -0.000069287 -0.000018174 17 6 -0.000014261 -0.000008226 -0.000002063 18 6 0.000014920 0.000006031 -0.000004736 19 6 0.014943374 -0.008711005 0.013435184 20 6 -0.000036487 0.000009241 -0.000026791 21 6 0.000041525 0.000000255 0.000072220 22 6 -0.000182580 0.000084247 0.000088995 23 6 0.000340375 -0.000203954 0.000309454 24 6 0.000051465 0.000015668 -0.000218392 25 6 0.000057971 -0.000052263 0.000015980 26 6 -0.000012722 -0.000032030 -0.000012381 27 6 0.000005456 0.000010727 0.000004071 28 6 0.000002197 0.000003326 0.000000773 29 6 -0.000001995 -0.000000776 -0.000000206 30 6 0.000005092 0.000009885 0.000004300 31 6 -0.000005431 -0.000007744 -0.000003037 32 1 0.000001999 -0.000002627 -0.000001135 33 1 0.000004667 -0.000006518 -0.000005643 34 1 0.000007565 0.000009200 -0.000000443 35 1 -0.000012113 -0.000013990 0.000003309 36 1 -0.000003945 -0.000013624 -0.000002953 37 1 0.000007275 -0.000007970 0.000005073 38 1 0.000001952 0.000001684 -0.000007085 39 1 -0.000013850 -0.000013657 -0.000001632 40 1 0.000001936 -0.000011728 0.000003995 41 1 0.000000793 0.000002297 0.000000387 42 1 0.000000732 0.000003630 0.000001549 43 1 -0.000001553 -0.000000891 0.000000006 44 1 -0.000001160 0.000000051 0.000005758 45 1 0.000005030 -0.000001548 0.000000574 46 1 -0.000001471 0.000000939 -0.000000384 47 1 -0.000001415 0.000001296 -0.000000014 48 1 -0.000000845 0.000001932 0.000001492 ------------------------------------------------------------------- Cartesian Forces: Max 0.015239917 RMS 0.002607470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022337470 RMS 0.001385708 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 -- RFO/linear search Update second derivatives using D2CorX and points 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312274 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27643 0.00001 0.00000 0.00002 0.00002 3.27645 R2 3.24701 -0.00002 0.00000 -0.00004 -0.00004 3.24697 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65276 R6 1.84016 -0.00001 0.00000 -0.00001 -0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46163 -0.00001 0.00000 -0.00002 -0.00002 2.46161 R14 2.60716 -0.00001 0.00000 -0.00002 -0.00002 2.60714 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95537 0.00000 0.00000 0.00001 0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 0.00000 0.00000 0.00000 0.00000 2.58137 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78696 -0.00003 0.00000 -0.00007 -0.00007 2.78689 R32 2.71320 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64586 0.00006 0.00000 0.00013 0.00013 2.64599 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61836 -0.00008 0.00000 -0.00017 -0.00017 2.61819 R36 2.04930 -0.00001 0.00000 -0.00001 -0.00001 2.04928 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64355 0.00016 0.00000 0.00035 0.00035 2.64390 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04759 0.00000 0.00000 -0.00001 -0.00001 2.04758 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56306 0.00000 0.00000 0.00001 0.00001 1.56307 A2 1.86176 0.00001 0.00000 0.00001 0.00001 1.86177 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11151 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25686 0.00000 0.00000 0.00000 0.00000 2.25687 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78557 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95818 -0.00001 0.00000 -0.00003 -0.00003 1.95815 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90181 0.00000 0.00000 0.00000 0.00000 1.90182 A17 1.85922 0.00000 0.00000 0.00000 0.00000 1.85921 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91426 0.00000 0.00000 0.00000 0.00000 1.91427 A22 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A23 1.86906 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A25 1.90801 0.00000 0.00000 0.00000 0.00000 1.90801 A26 1.92716 0.00000 0.00000 0.00000 0.00000 1.92716 A27 1.94386 0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92709 0.00000 0.00000 0.00001 0.00001 1.92710 A29 1.88459 0.00000 0.00000 0.00000 0.00000 1.88459 A30 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A31 1.90257 0.00000 0.00000 0.00001 0.00001 1.90258 A32 1.88973 0.00000 0.00000 -0.00001 -0.00001 1.88973 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89628 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14497 -0.00001 0.00000 -0.00001 -0.00001 2.14496 A41 2.15352 0.00001 0.00000 0.00001 0.00001 2.15353 A42 1.92613 -0.00001 0.00000 -0.00002 -0.00002 1.92610 A43 2.10981 0.00000 0.00000 0.00001 0.00001 2.10982 A44 2.24705 0.00000 0.00000 0.00001 0.00001 2.24706 A45 1.99272 0.00002 0.00000 0.00004 0.00004 1.99276 A46 2.08179 -0.00001 0.00000 -0.00001 -0.00001 2.08178 A47 2.20863 -0.00001 0.00000 -0.00002 -0.00002 2.20860 A48 2.11357 -0.00002 0.00000 -0.00005 -0.00005 2.11352 A49 2.09067 -0.00002 0.00000 -0.00006 -0.00006 2.09062 A50 2.07894 0.00005 0.00000 0.00011 0.00011 2.07904 A51 2.10657 0.00001 0.00000 0.00001 0.00001 2.10658 A52 2.10015 0.00001 0.00000 0.00001 0.00001 2.10016 A53 2.07632 -0.00001 0.00000 -0.00003 -0.00003 2.07629 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09519 0.00002 0.00000 0.00006 0.00006 2.09525 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09353 -0.00002 0.00000 -0.00003 -0.00003 2.09349 A59 2.09774 0.00004 0.00000 0.00009 0.00009 2.09782 A60 2.08847 -0.00005 0.00000 -0.00011 -0.00011 2.08836 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10632 0.00001 0.00000 0.00001 0.00001 2.10633 A64 2.08507 0.00001 0.00000 0.00001 0.00001 2.08508 A65 2.09178 -0.00001 0.00000 -0.00002 -0.00002 2.09176 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09893 A67 2.13991 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14105 -0.00001 0.00000 -0.00002 -0.00002 3.14103 A85 3.14235 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D2 3.12632 0.00002 0.00000 0.00004 0.00004 3.12637 D3 0.00786 0.00000 0.00000 0.00000 0.00000 0.00786 D4 -3.11360 0.00001 0.00000 0.00002 0.00002 -3.11358 D5 1.25117 0.00000 0.00000 -0.00001 -0.00001 1.25116 D6 -0.86310 -0.00001 0.00000 -0.00002 -0.00002 -0.86311 D7 -2.96333 -0.00001 0.00000 -0.00002 -0.00002 -2.96335 D8 0.00556 0.00000 0.00000 0.00000 0.00000 0.00556 D9 3.08493 0.00001 0.00000 0.00002 0.00002 3.08495 D10 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00679 D11 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D12 -3.07943 -0.00001 0.00000 -0.00002 -0.00002 -3.07945 D13 0.06920 -0.00001 0.00000 -0.00003 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0.00000 0.00000 0.00000 0.00000 -1.09888 D33 3.07075 0.00000 0.00000 0.00000 0.00000 3.07075 D34 -1.08960 0.00000 0.00000 0.00001 0.00001 -1.08960 D35 1.02634 0.00000 0.00000 0.00000 0.00000 1.02635 D36 -1.11717 0.00000 0.00000 0.00000 0.00000 -1.11717 D37 1.00566 0.00000 0.00000 0.00001 0.00001 1.00566 D38 3.12160 0.00000 0.00000 0.00000 0.00000 3.12161 D39 -1.03985 0.00000 0.00000 0.00000 0.00000 -1.03985 D40 1.09204 0.00000 0.00000 0.00000 0.00000 1.09203 D41 -3.12820 0.00000 0.00000 -0.00001 -0.00001 -3.12821 D42 3.12966 0.00000 0.00000 -0.00001 -0.00001 3.12965 D43 -1.02164 0.00000 0.00000 -0.00001 -0.00001 -1.02164 D44 1.04131 0.00000 0.00000 -0.00001 -0.00001 1.04130 D45 1.02528 0.00000 0.00000 -0.00001 -0.00001 1.02527 D46 -3.12602 0.00000 0.00000 0.00000 0.00000 -3.12603 D47 -1.06308 0.00000 0.00000 -0.00001 -0.00001 -1.06309 D48 -0.02826 -0.00002 0.00000 -0.00004 -0.00004 -0.02830 D49 -3.13827 -0.00001 0.00000 -0.00001 -0.00001 -3.13828 D50 2.04447 -0.00002 0.00000 -0.00004 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D69 -0.01442 0.00000 0.00000 0.00000 0.00000 -0.01442 D70 3.13785 0.00000 0.00000 -0.00001 -0.00001 3.13784 D71 3.10502 -0.00001 0.00000 -0.00002 -0.00002 3.10500 D72 -0.02590 -0.00001 0.00000 -0.00002 -0.00002 -0.02592 D73 2.84337 -0.00005 0.00000 -0.00011 -0.00011 2.84327 D74 -0.29647 -0.00005 0.00000 -0.00010 -0.00010 -0.29658 D75 -0.30939 -0.00004 0.00000 -0.00010 -0.00010 -0.30949 D76 2.83395 -0.00004 0.00000 -0.00010 -0.00010 2.83386 D77 3.13179 0.00000 0.00000 0.00001 0.00001 3.13181 D78 -0.02857 0.00000 0.00000 0.00000 0.00000 -0.02857 D79 -0.01153 0.00000 0.00000 0.00001 0.00001 -0.01152 D80 3.11129 0.00000 0.00000 0.00000 0.00000 3.11129 D81 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D82 -0.00010 -0.00001 0.00000 -0.00002 -0.00002 -0.00011 D83 0.00778 0.00000 0.00000 0.00000 0.00000 0.00779 D84 -3.13998 -0.00001 0.00000 -0.00001 -0.00001 -3.13999 D85 0.00729 -0.00001 0.00000 -0.00001 -0.00001 0.00728 D86 3.13926 0.00000 0.00000 -0.00001 -0.00001 3.13925 D87 -3.11578 0.00000 0.00000 -0.00001 -0.00001 -3.11579 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13855 0.00001 0.00000 0.00001 0.00001 3.13856 D90 0.00078 0.00000 0.00000 0.00001 0.00001 0.00079 D91 0.00656 0.00000 0.00000 0.00001 0.00001 0.00657 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D94 0.00199 0.00001 0.00000 0.00001 0.00001 0.00200 D95 -0.00447 0.00000 0.00000 0.00001 0.00001 -0.00446 D96 3.13975 0.00001 0.00000 0.00002 0.00002 3.13977 D97 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D98 -3.13527 0.00000 0.00000 0.00001 0.00001 -3.13527 D99 3.13908 -0.00001 0.00000 -0.00002 -0.00002 3.13906 D100 0.00368 0.00000 0.00000 -0.00001 -0.00001 0.00368 D101 -3.11007 0.00001 0.00000 0.00003 0.00003 -3.11004 D102 0.02573 0.00001 0.00000 0.00001 0.00001 0.02574 D103 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D104 3.13743 0.00000 0.00000 -0.00001 -0.00001 3.13742 D105 -0.02236 -0.00001 0.00000 -0.00002 -0.00002 -0.02237 D106 3.10888 -0.00001 0.00000 -0.00003 -0.00003 3.10885 D107 -3.13330 0.00000 0.00000 0.00000 0.00000 -3.13329 D108 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00207 D109 3.13962 0.00000 0.00000 -0.00001 -0.00001 3.13961 D110 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00387 0.00000 0.00000 0.00001 0.00001 0.00388 D112 -3.13590 0.00000 0.00000 0.00001 0.00001 -3.13589 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00030 0.00000 0.00000 0.00001 0.00001 0.00031 D121 3.13236 0.00000 0.00000 -0.00001 -0.00001 3.13235 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00828 0.00000 0.00000 -0.00001 -0.00001 -0.00829 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022337 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032918 0.000006 NO RMS Displacement 0.003123 0.000004 NO Predicted change in Energy=-6.448340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994174 7.921326 6.673422 2 9 0 -2.010095 10.815634 2.839678 3 9 0 2.399384 9.470467 -0.009838 4 8 0 1.072652 8.392471 4.463193 5 7 0 1.122802 11.162844 5.087344 6 7 0 2.150338 10.896684 5.925116 7 7 0 2.717197 12.531850 4.469245 8 7 0 -0.510197 7.360837 6.486610 9 7 0 3.778451 4.298366 11.974241 10 6 0 3.077479 11.742273 5.515613 11 6 0 1.481344 12.132781 4.227867 12 6 0 -0.102309 10.394858 5.143726 13 6 0 -0.064724 9.168704 4.190378 14 6 0 -1.365382 8.319277 4.370932 15 6 0 -1.375153 7.104275 3.432056 16 6 0 -1.498233 7.858818 5.799125 17 6 0 -2.210215 7.231289 8.037803 18 6 0 -0.890614 7.007465 7.764818 19 6 0 2.998949 4.752979 11.273072 20 6 0 0.110580 6.432161 8.682176 21 6 0 -0.115300 6.387589 10.063316 22 6 0 0.825997 5.834758 10.916492 23 6 0 2.019089 5.323301 10.392990 24 6 0 2.260650 5.370722 9.015726 25 6 0 1.309805 5.922166 8.171271 26 6 0 0.058592 9.653715 2.748531 27 6 0 1.181629 9.326174 1.991000 28 6 0 1.303962 9.801262 0.695388 29 6 0 0.342719 10.603655 0.103381 30 6 0 -0.783372 10.936716 0.847816 31 6 0 -0.903957 10.460687 2.142028 32 1 0 4.045886 11.795776 5.992422 33 1 0 0.819356 12.512389 3.462915 34 1 0 0.913015 7.953683 5.317710 35 1 0 -2.220131 8.957393 4.135913 36 1 0 -2.759297 7.015478 8.942114 37 1 0 -1.025056 6.802467 10.483101 38 1 0 0.645513 5.805528 11.984842 39 1 0 3.186248 4.975410 8.613225 40 1 0 1.491068 5.955169 7.103518 41 1 0 1.955743 8.705774 2.422017 42 1 0 0.473322 10.957854 -0.911866 43 1 0 -1.567275 11.561306 0.436517 44 1 0 -0.941007 11.046942 4.897789 45 1 0 -0.210782 10.059286 6.175482 46 1 0 -0.494845 6.483565 3.611467 47 1 0 -2.270877 6.501817 3.599690 48 1 0 -1.368138 7.427066 2.388587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903368 0.000000 3 F 8.726755 5.419661 0.000000 4 O 4.652543 4.243919 4.788559 0.000000 5 N 5.474721 3.871383 5.520423 2.840255 0.000000 6 N 5.989884 5.180319 6.108993 3.093495 1.352233 7 N 7.663881 5.286604 5.434634 4.454102 2.190506 8 N 2.553270 5.242655 7.424287 2.768375 4.368054 9 N 9.332361 12.626253 13.125189 8.972117 10.079825 10 C 7.266713 5.822603 6.012614 4.043278 2.083246 11 C 6.614178 3.981469 5.088109 3.769925 1.344631 12 C 4.101366 3.020817 5.802774 2.419342 1.447024 13 C 4.037713 2.884655 4.879007 1.403778 2.488244 14 C 2.848295 2.998698 5.889809 2.440877 3.845800 15 C 3.714196 3.811594 5.629621 2.952024 5.044972 16 C 1.733823 4.214628 7.178640 2.946005 4.277037 17 C 1.718220 6.317284 9.540799 4.990330 5.938967 18 C 2.539932 6.325535 8.794074 4.083305 5.337592 19 C 8.192236 11.531195 12.244110 7.958076 9.103270 20 C 3.986502 7.605713 9.487941 4.750601 6.027169 21 C 4.704428 8.682095 10.830337 6.065654 7.006872 22 C 6.078743 9.903911 11.622333 6.946064 7.902883 23 C 6.761488 10.171163 11.205465 6.743741 7.940621 24 C 6.293262 9.275230 9.914028 5.591767 7.090526 25 C 4.976387 7.962013 8.983772 4.461893 6.083608 26 C 5.265483 2.374412 3.622359 2.357779 2.979943 27 C 6.429307 3.622961 2.346721 2.644885 3.600578 28 C 7.599015 4.075526 1.344141 4.029213 4.601740 29 C 7.841886 3.614968 2.350916 4.942682 5.075541 30 C 6.922276 2.342441 3.607685 4.794681 4.653841 31 C 5.599186 1.355081 4.064864 3.684061 3.643579 32 H 8.064587 6.897491 6.644182 4.770864 3.124770 33 H 6.777036 3.357558 4.879527 4.247169 2.133570 34 H 4.135834 4.782884 5.735215 0.973765 3.224251 35 H 2.848074 2.275389 6.228195 3.356884 4.116363 36 H 2.454117 7.227877 10.619623 6.053154 6.865172 37 H 4.432034 8.688942 11.355473 6.570219 7.262256 38 H 6.777544 10.760457 12.664129 7.965545 8.746663 39 H 7.116100 9.718232 9.756121 5.776362 7.414444 40 H 4.916111 7.352727 7.986375 3.617572 5.596468 41 H 6.572022 4.511521 2.587564 2.245976 3.719537 42 H 8.875845 4.501297 2.595320 5.985955 6.037746 43 H 7.361010 2.554859 4.506132 5.764101 5.387531 44 H 4.139787 2.330723 6.142336 3.360047 2.075735 45 H 3.544867 3.864864 6.739277 2.712455 2.044586 46 H 4.205873 4.653865 5.514707 2.612739 5.166299 47 H 3.462080 4.388011 6.607035 3.936927 5.954439 48 H 4.609565 3.478215 4.911431 3.345661 5.238712 6 7 8 9 10 6 N 0.000000 7 N 2.261561 0.000000 8 N 4.460487 6.420686 0.000000 9 N 9.098377 11.191134 7.608240 0.000000 10 C 1.319964 1.359456 5.745541 9.880131 0.000000 11 C 2.203666 1.320928 5.642660 11.254380 2.087686 12 C 2.436559 3.601565 3.342902 9.944015 3.473454 13 C 3.301777 4.373511 2.956267 9.953829 4.272347 14 C 4.628045 5.867102 2.475085 10.021829 5.724178 15 C 5.746895 6.876166 3.185008 10.363478 6.758563 16 C 4.749376 6.432391 1.302627 8.868611 6.008223 17 C 6.075606 8.069073 2.305003 7.743493 7.393925 18 C 5.268578 7.375359 1.379639 6.845336 6.574427 19 C 8.189377 10.338389 6.482688 1.142774 9.055647 20 C 5.629738 7.858081 2.463394 5.370666 6.857616 21 C 6.526082 8.778873 3.727730 4.814331 7.716740 22 C 7.231238 9.486552 4.872184 3.492323 8.314890 23 C 7.144349 9.356350 5.080220 2.578023 8.130940 24 C 6.332479 8.494744 4.246714 3.493777 7.315372 25 C 5.522457 7.705431 2.867100 4.815965 6.637080 26 C 4.001383 4.279334 4.421996 11.297382 4.597010 27 C 4.345361 4.333131 5.189926 11.475514 4.674899 28 C 5.409839 4.867786 6.541033 12.791305 5.490671 29 C 6.102946 5.330746 7.210337 13.873653 6.169897 30 C 5.864063 5.283293 6.682630 13.735911 6.110927 31 C 4.881656 4.776862 5.351590 12.512855 5.373581 32 H 2.099047 2.151112 6.377366 9.595042 1.080750 33 H 3.231788 2.148227 6.119553 12.192993 3.147343 34 H 3.249794 4.993453 1.934768 8.116740 4.367778 35 H 5.105203 6.104512 3.316421 10.914619 6.141971 36 H 6.947701 8.968216 3.347719 7.701860 8.255389 37 H 6.900794 9.110254 4.068020 5.618514 8.118399 38 H 8.056342 10.296576 5.829682 3.476629 9.111000 39 H 6.584870 8.630895 4.886354 3.479299 7.442947 40 H 5.122679 7.189959 2.522209 5.630369 6.207150 41 H 4.136382 4.405657 4.940712 10.676727 4.477607 42 H 7.039919 6.038940 8.285125 14.876976 6.979215 43 H 6.662364 5.963351 7.440766 14.643980 6.885036 44 H 3.261042 3.971279 4.036995 10.857842 4.124733 45 H 2.517699 4.194983 2.732779 9.095482 3.752404 46 H 5.641417 6.901793 3.006042 9.642206 6.636361 47 H 6.653541 7.873900 3.488871 10.563270 7.729040 48 H 6.076591 6.861334 4.187391 11.320817 6.939943 11 12 13 14 15 11 C 0.000000 12 C 2.523318 0.000000 13 C 3.343275 1.553621 0.000000 14 C 4.761001 2.549628 1.563917 0.000000 15 C 5.837702 3.921465 2.560107 1.535517 0.000000 16 C 5.441828 2.968105 2.521669 1.506455 2.487468 17 C 7.222732 4.777773 4.812420 3.917066 4.682560 18 C 6.663714 4.354995 4.257895 3.669431 4.360846 19 C 10.315015 8.889178 8.890966 8.910972 9.281320 20 C 7.363215 5.316852 5.262665 4.932190 5.497536 21 C 8.343199 6.345135 6.498350 6.139817 6.787818 22 C 9.210445 7.414923 7.559708 7.336166 7.904019 23 C 9.201464 7.601039 7.589585 7.529655 7.946531 24 C 8.322041 6.768892 6.566279 6.589097 6.884885 25 C 7.358778 5.582568 5.317598 5.229278 5.573737 26 C 3.218451 2.512398 1.526226 2.537836 3.003744 27 C 3.601450 3.567949 2.532875 3.628385 3.681115 28 C 4.236255 4.702943 3.806362 4.778212 4.684096 29 C 4.543795 5.064260 4.350706 5.133029 5.126093 30 C 4.240785 4.383184 3.849032 4.427423 4.660055 31 C 3.582776 3.107598 2.563059 3.125150 3.626527 32 H 3.131150 4.459863 5.200575 6.633031 7.612708 33 H 1.080501 2.856314 3.534264 4.814536 5.836482 34 H 4.356101 2.649621 1.924351 2.494222 3.084299 35 H 4.877752 2.750848 2.166425 1.092256 2.154866 36 H 8.148249 5.736509 5.871635 4.953644 5.681943 37 H 8.591987 6.501204 6.791146 6.306754 7.066179 38 H 10.045069 8.271762 8.518747 8.266454 8.883692 39 H 8.565397 7.226510 6.907540 7.063698 7.223777 40 H 6.814129 5.107883 4.608002 4.606011 4.797427 41 H 3.902631 3.807399 2.724646 3.870080 3.831429 42 H 5.367813 6.108888 5.433549 6.184729 6.093980 43 H 4.898469 5.066019 4.698263 5.102072 5.373573 44 H 2.737815 1.090465 2.189995 2.810308 4.228650 45 H 3.309967 1.090365 2.180620 2.759915 4.196932 46 H 6.016554 4.219019 2.780309 2.168977 1.091976 47 H 6.795699 4.716196 3.511170 2.172072 1.092418 48 H 5.800539 4.242747 2.824649 2.173876 1.092277 16 17 18 19 20 16 C 0.000000 17 C 2.431541 0.000000 18 C 2.226646 1.366003 0.000000 19 C 7.735308 6.613953 5.702566 0.000000 20 C 3.596611 2.537697 1.474757 4.227893 0.000000 21 C 4.718087 3.033677 2.503687 3.719410 1.400198 22 C 5.973802 4.410865 3.775585 2.453389 2.420926 23 C 6.316961 5.203300 4.267325 1.435249 2.792644 24 C 5.537720 4.940311 3.764859 2.454038 2.420891 25 C 4.154850 3.757946 2.486950 3.720400 1.399736 26 C 3.866714 6.244360 5.750371 10.263075 6.751981 27 C 4.882274 7.242718 6.558016 10.505885 7.368466 28 C 6.137876 8.536116 7.911910 11.842532 8.750074 29 C 6.585191 8.991406 8.552854 12.885961 9.542064 30 C 5.873665 8.213525 7.955843 12.697659 9.081154 31 C 4.527388 6.848028 6.598537 11.453671 7.748022 32 H 6.802518 8.009802 7.101996 8.864668 7.175638 33 H 5.699545 7.615636 7.192674 11.223085 8.044390 34 H 2.460666 4.204203 3.183826 7.075448 3.778699 35 H 2.119972 4.266648 4.328833 9.790554 5.698905 36 H 3.489969 1.079742 2.208634 6.611329 2.940071 37 H 4.824873 2.750994 2.729315 4.584438 2.161047 38 H 6.861103 5.076129 4.648971 2.674535 3.403884 39 H 6.178799 5.877237 4.633556 2.675695 3.403912 40 H 3.776406 4.025029 2.686457 4.593925 2.150681 41 H 4.904298 7.146074 6.287410 9.749567 6.911117 42 H 7.650389 10.059088 9.630719 13.905107 10.614100 43 H 6.516959 8.771658 8.654441 13.588034 9.854655 44 H 3.359620 5.101940 4.953764 9.786801 6.060002 45 H 2.577059 3.932371 3.507388 8.027746 4.420726 46 H 2.771995 4.805625 4.204929 8.596611 5.106983 47 H 2.697396 4.498073 4.416911 9.471553 5.613186 48 H 3.440218 5.714986 5.413682 10.254573 6.541078 21 22 23 24 25 21 C 0.000000 22 C 1.385486 0.000000 23 C 2.407698 1.399682 0.000000 24 C 2.788656 2.426206 1.399092 0.000000 25 C 2.413996 2.788897 2.407853 1.386110 0.000000 26 C 8.012733 9.049250 9.001877 7.903848 6.700455 27 C 8.687899 9.590665 9.344397 8.133674 7.056872 28 C 10.071025 10.974178 10.705468 9.474860 8.422367 29 C 10.825216 11.827904 11.686249 10.511515 9.377764 30 C 10.298850 11.401679 11.422546 10.342201 9.119216 31 C 8.941974 10.068921 10.149645 9.119770 7.864521 32 H 7.945825 8.375434 8.084914 7.321800 6.836141 33 H 9.052737 10.007328 10.057250 9.160483 8.114197 34 H 5.102044 5.986967 5.822437 4.707773 3.525240 35 H 6.794727 8.062630 8.386217 7.533538 6.160939 36 H 2.939738 4.259883 5.272710 5.283040 4.283354 37 H 1.084435 2.133233 3.385685 3.872847 3.401626 38 H 2.147066 1.083881 2.157137 3.407840 3.872752 39 H 3.872626 3.407977 2.156584 1.083979 2.147722 40 H 3.395262 3.872414 3.390972 2.142516 1.083532 41 H 8.249403 9.037432 8.659189 7.395441 6.420252 42 H 11.903294 12.894982 12.725461 11.531161 10.419273 43 H 11.025010 12.179942 12.284383 11.250741 9.995195 44 H 7.005286 8.155609 8.468735 7.708923 6.484225 45 H 5.348432 6.434184 6.722295 6.013119 4.838504 46 H 6.463715 7.451776 7.324966 6.167430 4.935964 47 H 6.814545 7.973155 8.120446 7.151753 5.835807 48 H 7.845481 8.948454 8.942572 7.830429 6.547941 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824878 2.428752 1.385025 0.000000 30 C 2.442891 2.786027 2.381062 1.390393 0.000000 31 C 1.394830 2.378991 2.720757 2.393893 1.384243 32 H 5.568641 5.505840 6.289261 7.058002 7.108212 33 H 3.043209 3.528419 3.904390 3.893189 3.448220 34 H 3.197003 3.608723 4.993221 5.876804 5.635261 35 H 2.757222 4.038393 4.996856 5.053681 4.097997 36 H 7.298031 8.317944 9.606204 10.030988 9.208585 37 H 8.314293 9.129859 10.498401 11.138152 10.487571 38 H 10.023096 10.609394 11.993799 12.817286 12.345208 39 H 8.127939 8.173218 9.461712 10.591518 10.563931 40 H 5.890428 6.131661 7.476067 8.481100 8.314006 41 H 2.145783 1.081630 2.146197 3.402921 3.867552 42 H 3.907850 3.404514 2.147308 1.083162 2.162454 43 H 3.409950 3.868942 3.377688 2.162441 1.083413 44 H 2.749471 3.989492 4.924610 4.983052 4.054538 45 H 3.461365 4.470587 5.691438 6.121529 5.429712 46 H 3.331787 3.676534 4.769313 5.475704 5.248959 47 H 4.010655 4.741800 5.665755 5.990003 5.427137 48 H 2.668910 3.204059 3.955231 4.270822 3.877315 31 32 33 34 35 31 C 0.000000 32 H 6.411625 0.000000 33 H 2.987312 4.162023 0.000000 34 H 4.435247 5.003178 4.922483 0.000000 35 H 2.822726 7.125027 4.725400 3.495810 0.000000 36 H 7.845567 8.823970 8.546601 5.244274 5.211650 37 H 9.108827 8.415092 9.235154 5.635839 6.808723 38 H 10.997834 9.129880 10.845987 7.009763 8.930389 39 H 9.417772 7.356968 9.430478 4.989801 8.070406 40 H 7.117037 6.471037 7.530094 2.741772 5.620768 41 H 3.366897 5.163778 4.106721 3.168274 4.520916 42 H 3.386790 7.818857 4.655645 6.930079 6.061073 43 H 2.135444 7.901306 3.969843 6.556892 4.570789 44 H 2.817674 5.160240 2.702827 3.630701 2.565703 45 H 4.112222 4.600884 3.799594 2.536190 3.067816 46 H 4.259592 7.382870 6.172188 2.656046 3.061288 47 H 4.434625 8.582113 6.759824 3.898292 2.513954 48 H 3.078816 7.834852 5.639132 3.749766 2.474053 36 37 38 39 40 36 H 0.000000 37 H 2.329723 0.000000 38 H 4.723865 2.457624 0.000000 39 H 6.294407 4.956779 4.302584 0.000000 40 H 4.750820 4.297717 4.956276 2.472403 0.000000 41 H 8.221944 8.802773 10.078480 7.332177 5.449606 42 H 11.094732 12.221197 13.888887 11.570521 9.503107 43 H 9.717543 11.129888 13.091571 11.525127 9.232071 44 H 5.992949 7.015578 8.956327 8.228135 6.058580 45 H 4.838796 5.461272 7.250956 6.582416 4.538868 46 H 5.816053 6.899433 8.477827 6.390818 4.051848 47 H 5.389239 7.001701 8.905107 7.566087 5.169900 48 H 6.712186 8.125821 9.938424 8.093155 5.707198 41 42 43 44 45 41 H 0.000000 42 H 4.287681 0.000000 43 H 4.950548 2.519192 0.000000 44 H 4.472324 5.979997 4.534284 0.000000 45 H 4.540301 7.176763 6.085381 1.772341 0.000000 46 H 3.515450 6.435616 6.083903 4.762153 4.409155 47 H 4.910056 6.909488 6.008256 4.910375 4.851215 48 H 3.561516 5.172082 4.576262 4.425159 4.754853 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774337 1.771381 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321792 0.0730452 0.0655432 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0883123655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0458519906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000430 0.000269 -0.000404 Rot= 1.000000 -0.000002 0.000017 0.000013 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3631. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3635 3478. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3631. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3635 3478. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390255 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003207 0.000053292 -0.000017381 2 9 0.000000726 0.000002340 -0.000000464 3 9 0.000001375 0.000000470 -0.000001570 4 8 -0.000007926 -0.000010426 -0.000010876 5 7 0.000021846 -0.000032063 -0.000032474 6 7 -0.000003852 0.000007158 0.000006459 7 7 0.000002655 0.000002560 0.000002570 8 7 -0.000001757 0.000034685 0.000008024 9 7 0.029602009 -0.017256323 0.026613624 10 6 0.000000739 0.000001374 0.000000899 11 6 -0.000007090 0.000012011 0.000014910 12 6 -0.000003755 0.000016239 0.000009586 13 6 -0.000003179 0.000025992 0.000010965 14 6 0.000006228 0.000037517 0.000009610 15 6 0.000012297 0.000006421 -0.000002981 16 6 -0.000038354 -0.000053147 -0.000029866 17 6 0.000014256 -0.000019895 -0.000007010 18 6 -0.000022589 0.000005216 0.000008642 19 6 -0.029023649 0.016916311 -0.026097534 20 6 0.000060188 -0.000038157 0.000054672 21 6 -0.000046421 0.000071324 -0.000131083 22 6 0.000366411 -0.000150888 -0.000172732 23 6 -0.000666634 0.000385532 -0.000605160 24 6 -0.000082998 0.000002335 0.000425491 25 6 -0.000138566 0.000041052 -0.000041313 26 6 -0.000010284 -0.000030815 -0.000009939 27 6 0.000004981 0.000012185 0.000003115 28 6 -0.000001171 0.000004217 0.000002286 29 6 -0.000000828 -0.000001053 -0.000000821 30 6 0.000004011 0.000009976 0.000004414 31 6 -0.000005647 -0.000007777 -0.000002462 32 1 0.000002193 -0.000002527 -0.000001135 33 1 0.000004419 -0.000006641 -0.000005557 34 1 -0.000002432 0.000000631 0.000013079 35 1 -0.000011676 -0.000014320 0.000001706 36 1 0.000001976 -0.000014795 -0.000006582 37 1 -0.000017990 0.000006893 -0.000012954 38 1 0.000001075 -0.000000520 0.000012726 39 1 0.000005114 -0.000020086 -0.000005841 40 1 -0.000018007 -0.000000237 -0.000013657 41 1 0.000000121 0.000002025 0.000001112 42 1 0.000000731 0.000003571 0.000001304 43 1 -0.000001550 -0.000000757 -0.000000102 44 1 -0.000000964 0.000000310 0.000005692 45 1 0.000004114 -0.000003952 -0.000000635 46 1 -0.000001291 0.000000656 0.000000050 47 1 -0.000001585 0.000001982 0.000001263 48 1 -0.000000476 0.000000099 -0.000002068 ------------------------------------------------------------------- Cartesian Forces: Max 0.029602009 RMS 0.005064425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043385997 RMS 0.002691427 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312162 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27645 -0.00002 0.00000 -0.00002 -0.00002 3.27643 R2 3.24697 0.00004 0.00000 0.00004 0.00004 3.24701 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65276 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84015 0.00001 0.00000 0.00001 0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46161 0.00002 0.00000 0.00002 0.00002 2.46163 R14 2.60714 0.00001 0.00000 0.00001 0.00001 2.60715 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95538 -0.00001 0.00000 -0.00001 -0.00001 2.95537 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 0.00000 0.00000 0.00000 0.00000 2.58137 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78689 0.00006 0.00000 0.00007 0.00007 2.78696 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71320 R33 2.64599 -0.00012 0.00000 -0.00013 -0.00013 2.64586 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61819 0.00015 0.00000 0.00017 0.00017 2.61836 R36 2.04928 0.00001 0.00000 0.00002 0.00002 2.04930 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64390 -0.00030 0.00000 -0.00035 -0.00035 2.64355 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04758 0.00001 0.00000 0.00001 0.00001 2.04759 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 -0.00001 0.00000 -0.00001 -0.00001 1.56306 A2 1.86177 -0.00001 0.00000 -0.00001 -0.00001 1.86177 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11151 A5 2.25687 0.00000 0.00000 0.00000 0.00000 2.25687 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95815 0.00002 0.00000 0.00003 0.00003 1.95818 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A17 1.85921 0.00000 0.00000 0.00000 0.00000 1.85922 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A22 1.92950 -0.00001 0.00000 -0.00001 -0.00001 1.92950 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1.92610 0.00002 0.00000 0.00002 0.00002 1.92612 A43 2.10982 0.00000 0.00000 0.00000 0.00000 2.10981 A44 2.24706 -0.00001 0.00000 -0.00001 -0.00001 2.24704 A45 1.99276 -0.00003 0.00000 -0.00003 -0.00003 1.99272 A46 2.08178 0.00001 0.00000 0.00001 0.00001 2.08179 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20863 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11357 A49 2.09062 0.00004 0.00000 0.00005 0.00005 2.09067 A50 2.07904 -0.00009 0.00000 -0.00010 -0.00010 2.07894 A51 2.10658 -0.00001 0.00000 -0.00001 -0.00001 2.10657 A52 2.10016 -0.00001 0.00000 -0.00002 -0.00002 2.10015 A53 2.07629 0.00003 0.00000 0.00003 0.00003 2.07632 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08829 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09519 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09349 0.00003 0.00000 0.00003 0.00003 2.09353 A59 2.09782 -0.00007 0.00000 -0.00008 -0.00008 2.09774 A60 2.08836 0.00009 0.00000 0.00011 0.00011 2.08847 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09502 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10633 -0.00001 0.00000 -0.00001 -0.00001 2.10632 A64 2.08508 -0.00001 0.00000 -0.00001 -0.00001 2.08507 A65 2.09176 0.00002 0.00000 0.00003 0.00003 2.09179 A66 2.09893 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13991 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -1.09888 D33 3.07075 0.00000 0.00000 0.00000 0.00000 3.07076 D34 -1.08960 0.00000 0.00000 0.00000 0.00000 -1.08960 D35 1.02635 0.00000 0.00000 0.00000 0.00000 1.02635 D36 -1.11717 0.00000 0.00000 0.00000 0.00000 -1.11717 D37 1.00566 0.00000 0.00000 0.00000 0.00000 1.00566 D38 3.12161 0.00000 0.00000 0.00000 0.00000 3.12161 D39 -1.03985 -0.00001 0.00000 -0.00001 -0.00001 -1.03986 D40 1.09203 0.00000 0.00000 0.00000 0.00000 1.09203 D41 -3.12821 -0.00001 0.00000 -0.00001 -0.00001 -3.12822 D42 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D43 -1.02164 0.00000 0.00000 0.00000 0.00000 -1.02165 D44 1.04130 0.00000 0.00000 -0.00001 -0.00001 1.04129 D45 1.02527 0.00000 0.00000 0.00000 0.00000 1.02527 D46 -3.12603 0.00000 0.00000 0.00000 0.00000 -3.12603 D47 -1.06309 0.00000 0.00000 0.00000 0.00000 -1.06309 D48 -0.02830 -0.00002 0.00000 -0.00002 -0.00002 -0.02832 D49 -3.13828 -0.00001 0.00000 -0.00001 -0.00001 -3.13829 D50 2.04443 -0.00002 0.00000 -0.00002 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-3.11579 0.00000 0.00000 0.00000 0.00000 -3.11579 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D90 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D91 0.00657 0.00000 0.00000 0.00000 0.00000 0.00656 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14095 0.00001 0.00000 0.00001 0.00001 3.14096 D94 0.00200 0.00001 0.00000 0.00001 0.00001 0.00201 D95 -0.00446 0.00000 0.00000 0.00000 0.00000 -0.00446 D96 3.13977 0.00001 0.00000 0.00001 0.00001 3.13978 D97 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D98 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D99 3.13906 -0.00001 0.00000 -0.00001 -0.00001 3.13905 D100 0.00368 0.00000 0.00000 0.00000 0.00000 0.00367 D101 -3.11004 0.00001 0.00000 0.00001 0.00001 -3.11003 D102 0.02574 0.00001 0.00000 0.00001 0.00001 0.02575 D103 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.02237 -0.00001 0.00000 -0.00001 -0.00001 -0.02238 D106 3.10885 -0.00001 0.00000 -0.00001 -0.00001 3.10884 D107 -3.13329 0.00000 0.00000 0.00000 0.00000 -3.13329 D108 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D109 3.13961 0.00000 0.00000 0.00000 0.00000 3.13961 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00388 0.00000 0.00000 0.00000 0.00000 0.00388 D112 -3.13589 0.00000 0.00000 0.00001 0.00001 -3.13589 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14077 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D121 3.13235 0.00000 0.00000 0.00000 0.00000 3.13235 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00829 0.00000 0.00000 0.00000 0.00000 -0.00829 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043386 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032999 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.084778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994748 7.921812 6.672805 2 9 0 -2.010176 10.815992 2.839061 3 9 0 2.399553 9.470579 -0.009955 4 8 0 1.072241 8.392619 4.462910 5 7 0 1.122530 11.162993 5.087058 6 7 0 2.149961 10.896771 5.924939 7 7 0 2.717079 12.531896 4.469123 8 7 0 -0.510811 7.361116 6.486157 9 7 0 3.795913 4.287732 11.990651 10 6 0 3.077200 11.742299 5.515531 11 6 0 1.481225 12.132905 4.227617 12 6 0 -0.102643 10.395093 5.143321 13 6 0 -0.065050 9.168936 4.189980 14 6 0 -1.365780 8.319599 4.370411 15 6 0 -1.375548 7.104599 3.431533 16 6 0 -1.498775 7.859162 5.798596 17 6 0 -2.210900 7.231729 8.037256 18 6 0 -0.891301 7.007791 7.764365 19 6 0 2.998398 4.752890 11.273224 20 6 0 0.109836 6.432425 8.681805 21 6 0 -0.116005 6.387937 10.062883 22 6 0 0.825335 5.835018 10.916102 23 6 0 2.018249 5.323456 10.392778 24 6 0 2.259757 5.370777 9.015688 25 6 0 1.308981 5.922281 8.171053 26 6 0 0.058450 9.653941 2.748146 27 6 0 1.181553 9.326339 1.990741 28 6 0 1.304067 9.801432 0.695147 29 6 0 0.342942 10.603890 0.103036 30 6 0 -0.783215 10.937012 0.847343 31 6 0 -0.903980 10.460978 2.141537 32 1 0 4.045560 11.795741 5.992441 33 1 0 0.819342 12.512551 3.462593 34 1 0 0.912480 7.953846 5.317419 35 1 0 -2.220468 8.957768 4.135315 36 1 0 -2.760047 7.015976 8.941537 37 1 0 -1.025723 6.802929 10.482659 38 1 0 0.644840 5.805873 11.984460 39 1 0 3.185332 4.975331 8.613242 40 1 0 1.490306 5.955173 7.103300 41 1 0 1.955581 8.705891 2.421843 42 1 0 0.473686 10.958091 -0.912192 43 1 0 -1.567033 11.561654 0.435959 44 1 0 -0.941271 11.047236 4.897300 45 1 0 -0.211242 10.059530 6.175066 46 1 0 -0.495296 6.483831 3.611021 47 1 0 -2.271326 6.502200 3.599089 48 1 0 -1.368420 7.427388 2.388063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903392 0.000000 3 F 8.726766 5.419662 0.000000 4 O 4.652494 4.243927 4.788556 0.000000 5 N 5.474654 3.871402 5.520380 2.840258 0.000000 6 N 5.989802 5.180339 6.108950 3.093507 1.352232 7 N 7.663815 5.286622 5.434577 4.454116 2.190508 8 N 2.553265 5.242668 7.424252 2.768318 4.368015 9 N 9.359440 12.652291 13.146341 8.996410 10.103257 10 C 7.266634 5.822623 6.012563 4.043295 2.083247 11 C 6.614121 3.981486 5.088057 3.769930 1.344630 12 C 4.101307 3.020836 5.802754 2.419342 1.447026 13 C 4.037682 2.884665 4.879007 1.403776 2.488245 14 C 2.848297 2.998709 5.889829 2.440867 3.845798 15 C 3.714228 3.811589 5.629661 2.952017 5.044970 16 C 1.733811 4.214644 7.178641 2.945973 4.277012 17 C 1.718243 6.317314 9.540771 4.990253 5.938876 18 C 2.539966 6.325574 8.794037 4.083240 5.337527 19 C 8.192907 11.531787 12.244400 7.958523 9.103678 20 C 3.986577 7.605772 9.487880 4.750543 6.027108 21 C 4.704525 8.682117 10.830178 6.065507 7.006708 22 C 6.078924 9.903980 11.622142 6.945932 7.902746 23 C 6.761642 10.171273 11.205395 6.743740 7.940603 24 C 6.293386 9.275420 9.914138 5.591915 7.090641 25 C 4.976440 7.962119 8.983799 4.461944 6.083654 26 C 5.265476 2.374414 3.622361 2.357779 2.979936 27 C 6.429302 3.622961 2.346723 2.644882 3.600551 28 C 7.599026 4.075526 1.344143 4.029211 4.601705 29 C 7.841912 3.614967 2.350916 4.942681 5.075513 30 C 6.922306 2.342439 3.607686 4.794682 4.653828 31 C 5.599202 1.355081 4.064866 3.684064 3.643578 32 H 8.064501 6.897511 6.644130 4.770884 3.124771 33 H 6.776993 3.357570 4.879473 4.247168 2.133569 34 H 4.135763 4.782892 5.735222 0.973772 3.224254 35 H 2.848082 2.275410 6.228228 3.356880 4.116366 36 H 2.454133 7.227907 10.619593 6.053072 6.865069 37 H 4.432149 8.688982 11.355342 6.570079 7.262069 38 H 6.777719 10.760517 12.663927 7.965403 8.746489 39 H 7.116209 9.718425 9.756240 5.776527 7.414600 40 H 4.916168 7.352868 7.986439 3.617677 5.596596 41 H 6.572003 4.511521 2.587566 2.245971 3.719502 42 H 8.875879 4.501296 2.595321 5.985953 6.037714 43 H 7.361051 2.554856 4.506133 5.764103 5.387523 44 H 4.139742 2.330746 6.142320 3.360047 2.075737 45 H 3.544784 3.864884 6.739257 2.712453 2.044588 46 H 4.205898 4.653858 5.514732 2.612729 5.166295 47 H 3.462133 4.388011 6.607085 3.936915 5.954435 48 H 4.609600 3.478201 4.911490 3.345666 5.238717 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460441 6.420644 0.000000 9 N 9.120385 11.211758 7.634987 0.000000 10 C 1.319964 1.359455 5.745495 9.900218 0.000000 11 C 2.203665 1.320929 5.642622 11.276934 2.087686 12 C 2.436561 3.601569 3.342877 9.969180 3.473457 13 C 3.301783 4.373519 2.956238 9.979161 4.272355 14 C 4.628045 5.867105 2.475085 10.048238 5.724181 15 C 5.746899 6.876172 3.185012 10.389286 6.758571 16 C 4.749348 6.432369 1.302637 8.895526 6.008197 17 C 6.075485 8.068972 2.304983 7.770345 7.393804 18 C 5.268484 7.375280 1.379647 6.872423 6.574331 19 C 8.189705 10.338659 6.483317 1.169233 9.055886 20 C 5.629637 7.857987 2.463441 5.397716 6.857500 21 C 6.525854 8.778653 3.727722 4.840482 7.716487 22 C 7.231023 9.486327 4.872235 3.517540 8.314628 23 C 7.144283 9.356263 5.080344 2.604998 8.130834 24 C 6.332566 8.494823 4.246884 3.518973 7.315436 25 C 5.522484 7.705455 2.867187 4.842098 6.637093 26 C 4.001382 4.279334 4.421972 11.322047 4.597011 27 C 4.345340 4.333107 5.189891 11.498724 4.674879 28 C 5.409809 4.867744 6.541004 12.814001 5.490635 29 C 6.102921 5.330709 7.210320 13.897204 6.169866 30 C 5.864053 5.283276 6.682624 13.760620 6.110914 31 C 4.881659 4.776864 5.351584 12.538063 5.373585 32 H 2.099047 2.151112 6.377317 9.613067 1.080750 33 H 3.231786 2.148228 6.119521 12.216195 3.147343 34 H 3.249807 4.993468 1.934693 8.141659 4.367796 35 H 5.105206 6.104522 3.316426 10.941316 6.141978 36 H 6.947562 8.968098 3.347697 7.727939 8.255248 37 H 6.900530 9.110007 4.068013 5.643442 8.118110 38 H 8.056080 10.296302 5.829720 3.497721 9.110684 39 H 6.585015 8.631029 4.886505 3.500356 7.443075 40 H 5.122799 7.190073 2.522303 5.655297 6.207260 41 H 4.136353 4.405627 4.940665 10.699021 4.477579 42 H 7.039888 6.038893 8.285110 14.900143 6.979176 43 H 6.662358 5.963338 7.440768 14.669085 6.885026 44 H 3.261042 3.971281 4.036985 10.883357 4.124734 45 H 2.517701 4.194985 2.732756 9.120964 3.752406 46 H 5.641421 6.901795 3.006040 9.667240 6.636367 47 H 6.653541 7.873904 3.488884 10.589314 7.729044 48 H 6.076604 6.861349 4.187393 11.346254 6.939961 11 12 13 14 15 11 C 0.000000 12 C 2.523320 0.000000 13 C 3.343277 1.553619 0.000000 14 C 4.761001 2.549623 1.563914 0.000000 15 C 5.837702 3.921461 2.560104 1.535517 0.000000 16 C 5.441807 2.968083 2.521650 1.506454 2.487477 17 C 7.222649 4.777706 4.812377 3.917070 4.682591 18 C 6.663652 4.354959 4.257871 3.669454 4.360883 19 C 10.315378 8.889692 8.891485 8.911582 9.281921 20 C 7.363150 5.316837 5.262658 4.932240 5.497594 21 C 8.343029 6.345043 6.498272 6.139828 6.787846 22 C 9.210288 7.414879 7.559663 7.336225 7.904081 23 C 9.201424 7.601085 7.589634 7.529770 7.946651 24 C 8.322146 6.769041 6.566444 6.589284 6.885083 25 C 7.358819 5.582642 5.317675 5.229375 5.573834 26 C 3.218445 2.512393 1.526227 2.537842 3.003750 27 C 3.601421 3.567934 2.532874 3.628396 3.681138 28 C 4.236213 4.702927 3.806362 4.778230 4.684128 29 C 4.543759 5.064249 4.350709 5.133050 5.126123 30 C 4.240766 4.383181 3.849036 4.427442 4.660074 31 C 3.582774 3.107601 2.563064 3.125162 3.626533 32 H 3.131150 4.459866 5.200585 6.633034 7.612718 33 H 1.080501 2.856314 3.534262 4.814534 5.836476 34 H 4.356108 2.649617 1.924351 2.494207 3.084292 35 H 4.877760 2.750847 2.166427 1.092255 2.154863 36 H 8.148154 5.736435 5.871588 4.953647 5.681975 37 H 8.591797 6.501096 6.791074 6.306782 7.066241 38 H 10.044874 8.271690 8.518688 8.266508 8.883761 39 H 8.565545 7.226683 6.907716 7.063877 7.223954 40 H 6.814251 5.108023 4.608127 4.606129 4.797518 41 H 3.902596 3.807378 2.724641 3.870087 3.831453 42 H 5.367771 6.108876 5.433551 6.184753 6.094015 43 H 4.898456 5.066020 4.698269 5.102091 5.373590 44 H 2.737817 1.090465 2.189995 2.810306 4.228647 45 H 3.309968 1.090365 2.180618 2.759909 4.196927 46 H 6.016549 4.219015 2.780304 2.168976 1.091977 47 H 6.795699 4.716190 3.511165 2.172070 1.092418 48 H 5.800545 4.242748 2.824653 2.173879 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431540 0.000000 18 C 2.226680 1.366001 0.000000 19 C 7.735958 6.614598 5.703194 0.000000 20 C 3.596679 2.537744 1.474794 4.228484 0.000000 21 C 4.718124 3.033765 2.503695 3.719921 1.400128 22 C 5.973902 4.411040 3.775670 2.453719 2.420933 23 C 6.317102 5.203431 4.267438 1.435765 2.792720 24 C 5.537897 4.940369 3.764943 2.454352 2.420896 25 C 4.154943 3.757941 2.486960 3.720897 1.399666 26 C 3.866708 6.244337 5.750356 10.263555 6.751972 27 C 4.882267 7.242684 6.557982 10.506277 7.368423 28 C 6.137877 8.536096 7.911885 11.842899 8.750035 29 C 6.585200 8.991408 8.552850 12.886379 9.542051 30 C 5.873678 8.213540 7.955856 12.698148 9.081170 31 C 4.527395 6.848035 6.598549 11.454192 7.748043 32 H 6.802491 8.009667 7.101885 8.864816 7.175497 33 H 5.699527 7.615575 7.192630 11.223483 8.044346 34 H 2.460620 4.204101 3.183739 7.075930 3.778631 35 H 2.119972 4.266666 4.328868 9.791185 5.698969 36 H 3.489964 1.079740 2.208623 6.611959 2.940106 37 H 4.824919 2.751092 2.729315 4.584888 2.160981 38 H 6.861194 5.076291 4.649036 2.674670 3.403869 39 H 6.178962 5.877279 4.633619 2.675804 3.403895 40 H 3.776511 4.025021 2.686459 4.594354 2.150615 41 H 4.904283 7.146018 6.287354 9.749905 6.911046 42 H 7.650402 10.059095 9.630717 13.905505 10.614087 43 H 6.516977 8.771689 8.654468 13.588552 9.854687 44 H 3.359607 5.101899 4.953754 9.787348 6.060015 45 H 2.577031 3.932281 3.507344 8.028289 4.420715 46 H 2.772001 4.805643 4.204952 8.597174 5.107023 47 H 2.697408 4.498132 4.416969 9.472192 5.613270 48 H 3.440227 5.715018 5.413716 10.255151 6.541130 21 22 23 24 25 21 C 0.000000 22 C 1.385577 0.000000 23 C 2.407694 1.399503 0.000000 24 C 2.788455 2.425832 1.398908 0.000000 25 C 2.413803 2.788696 2.407845 1.386196 0.000000 26 C 8.012652 9.049188 9.001906 7.904007 6.700525 27 C 8.687770 9.590531 9.344376 8.133811 7.056919 28 C 10.070901 10.974040 10.705437 9.474991 8.422411 29 C 10.825130 11.827817 11.686250 10.511661 9.377824 30 C 10.298807 11.401653 11.422589 10.342365 9.119295 31 C 8.941939 10.068914 10.149706 9.119941 7.864606 32 H 7.945532 8.375113 8.084765 7.321835 6.836135 33 H 9.052602 10.007211 10.057233 9.160600 8.114247 34 H 5.101890 5.986842 5.822452 4.707929 3.525294 35 H 6.794767 8.062726 8.386346 7.533722 6.161037 36 H 2.939865 4.260109 5.272840 5.283050 4.283318 37 H 1.084443 2.133340 3.385659 3.872653 3.401456 38 H 2.147124 1.083889 2.156949 3.407473 3.872558 39 H 3.872433 3.407611 2.156391 1.083987 2.147775 40 H 3.395092 3.872219 3.390937 2.142615 1.083538 41 H 8.249235 9.037246 8.659134 7.395560 6.420280 42 H 11.903206 12.894886 12.725453 11.531303 10.419330 43 H 11.024994 12.179950 12.284446 11.250912 9.995282 44 H 7.005240 8.155617 8.468808 7.709078 6.484309 45 H 5.348344 6.434160 6.722360 6.013266 4.838581 46 H 6.463712 7.451794 7.325067 6.167628 4.936055 47 H 6.814623 7.973275 8.120597 7.151949 5.835902 48 H 7.845499 8.948500 8.942680 7.830628 6.548037 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824880 2.428752 1.385025 0.000000 30 C 2.442892 2.786026 2.381061 1.390394 0.000000 31 C 1.394831 2.378990 2.720757 2.393894 1.384244 32 H 5.568645 5.505823 6.289227 7.057973 7.108200 33 H 3.043196 3.528384 3.904342 3.893144 3.448194 34 H 3.197007 3.608729 4.993227 5.876810 5.635268 35 H 2.757238 4.038414 4.996886 5.053718 4.098031 36 H 7.298006 8.317906 9.606183 10.030991 9.208603 37 H 8.314228 9.129750 10.498302 11.138093 10.487552 38 H 10.023022 10.609249 11.993651 12.817189 12.345173 39 H 8.128108 8.173367 9.461852 10.591670 10.564099 40 H 5.890541 6.131750 7.476151 8.481198 8.314122 41 H 2.145782 1.081630 2.146197 3.402921 3.867551 42 H 3.907852 3.404513 2.147308 1.083162 2.162455 43 H 3.409951 3.868941 3.377687 2.162441 1.083413 44 H 2.749468 3.989480 4.924597 4.983044 4.054538 45 H 3.461361 4.470573 5.691423 6.121520 5.429711 46 H 3.331784 3.676544 4.769330 5.475718 5.248965 47 H 4.010664 4.741826 5.665796 5.990045 5.427167 48 H 2.668924 3.204098 3.955280 4.270863 3.877337 31 32 33 34 35 31 C 0.000000 32 H 6.411630 0.000000 33 H 2.987303 4.162023 0.000000 34 H 4.435252 5.003199 4.922484 0.000000 35 H 2.822752 7.125034 4.725408 3.495796 0.000000 36 H 7.845574 8.823810 8.546531 5.244168 5.211667 37 H 9.108811 8.414757 9.235007 5.635685 6.808782 38 H 10.997816 9.129496 10.845837 7.009626 8.930482 39 H 9.417949 7.357077 9.430630 4.989975 8.070583 40 H 7.117161 6.471134 7.530216 2.741888 5.620886 41 H 3.366896 5.163754 4.106685 3.168279 4.520931 42 H 3.386791 7.818817 4.655596 6.930086 6.061113 43 H 2.135445 7.901297 3.969824 6.556898 4.570824 44 H 2.817679 5.160240 2.702830 3.630696 2.565704 45 H 4.112226 4.600885 3.799595 2.536181 3.067809 46 H 4.259589 7.382880 6.172177 2.656044 3.061285 47 H 4.434638 8.582118 6.759820 3.898276 2.513949 48 H 3.078822 7.834872 5.639131 3.749772 2.474053 36 37 38 39 40 36 H 0.000000 37 H 2.329877 0.000000 38 H 4.724086 2.457704 0.000000 39 H 6.294406 4.956593 4.302209 0.000000 40 H 4.750781 4.297575 4.956089 2.472474 0.000000 41 H 8.221885 8.802624 10.078283 7.332312 5.449677 42 H 11.094742 12.221139 13.888783 11.570668 9.503201 43 H 9.717579 11.129899 13.091572 11.525302 9.232193 44 H 5.992901 7.015519 8.956309 8.228311 6.058722 45 H 4.838697 5.461152 7.250898 6.582590 4.539012 46 H 5.816071 6.899462 8.477854 6.390994 4.051926 47 H 5.389301 7.001821 8.905242 7.566252 5.169972 48 H 6.712221 8.125876 9.938479 8.093336 5.707293 41 42 43 44 45 41 H 0.000000 42 H 4.287681 0.000000 43 H 4.950547 2.519193 0.000000 44 H 4.472307 5.979987 4.534288 0.000000 45 H 4.540280 7.176752 6.085384 1.772341 0.000000 46 H 3.515465 6.435634 6.083907 4.762149 4.409153 47 H 4.910082 6.909538 6.008285 4.910371 4.851205 48 H 3.561558 5.172128 4.576277 4.425158 4.754852 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774337 1.771382 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320325 0.0729936 0.0654922 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2106612084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1682108665 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000617 -0.000231 0.000349 Rot= 1.000000 0.000000 -0.000014 -0.000017 Ang= 0.00 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 7.55D-15 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3524 3393. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3638. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2903 1507. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438216 A.U. after 11 cycles NFock= 11 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 0.000012135 0.000028109 0.000028124 2 9 0.000000184 0.000000864 0.000001732 3 9 -0.000001697 0.000001133 0.000000746 4 8 -0.000012198 -0.000016996 -0.000000549 5 7 0.000019332 -0.000033799 -0.000031541 6 7 -0.000002856 0.000005574 0.000008081 7 7 -0.000000784 0.000000891 0.000002381 8 7 0.000010982 0.000018363 0.000009602 9 7 -0.015240127 0.008880694 -0.013705454 10 6 0.000000591 0.000000450 0.000001792 11 6 -0.000005736 0.000014928 0.000012449 12 6 -0.000000818 0.000018888 0.000009043 13 6 0.000001544 0.000031846 0.000009034 14 6 0.000005289 0.000041473 0.000005860 15 6 0.000010978 0.000000641 0.000000006 16 6 -0.000001268 -0.000065658 -0.000016908 17 6 -0.000014355 -0.000008724 -0.000002244 18 6 0.000014944 0.000006427 -0.000004494 19 6 0.014943603 -0.008710863 0.013435118 20 6 -0.000036474 0.000009007 -0.000026971 21 6 0.000041953 0.000001121 0.000072312 22 6 -0.000183037 0.000083331 0.000088889 23 6 0.000340463 -0.000203797 0.000309470 24 6 0.000051104 0.000014917 -0.000218485 25 6 0.000057348 -0.000053536 0.000015849 26 6 -0.000012727 -0.000031377 -0.000012177 27 6 0.000005743 0.000011208 0.000004294 28 6 0.000002164 0.000003268 0.000000750 29 6 -0.000001939 -0.000000677 -0.000000162 30 6 0.000004842 0.000009451 0.000004119 31 6 -0.000005277 -0.000007482 -0.000002930 32 1 0.000001980 -0.000002586 -0.000001098 33 1 0.000004571 -0.000006320 -0.000005459 34 1 0.000007186 0.000008521 -0.000000869 35 1 -0.000011926 -0.000013910 0.000002812 36 1 -0.000003855 -0.000013166 -0.000002790 37 1 0.000007383 -0.000007769 0.000005103 38 1 0.000001923 0.000001617 -0.000007091 39 1 -0.000013410 -0.000012729 -0.000001519 40 1 0.000002361 -0.000010851 0.000004101 41 1 0.000000645 0.000002036 0.000000277 42 1 0.000000655 0.000003492 0.000001491 43 1 -0.000001485 -0.000000775 0.000000055 44 1 -0.000001064 0.000000095 0.000005574 45 1 0.000004940 -0.000001505 0.000000572 46 1 -0.000001489 0.000000925 -0.000000371 47 1 -0.000001424 0.000001306 -0.000000020 48 1 -0.000000896 0.000001942 0.000001494 ------------------------------------------------------------------- Cartesian Forces: Max 0.015240127 RMS 0.002607476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022337531 RMS 0.001385711 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 -- RFO/linear search Update second derivatives using D2CorX and points 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312264 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27643 0.00001 0.00000 0.00002 0.00002 3.27645 R2 3.24701 -0.00002 0.00000 -0.00004 -0.00004 3.24697 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84016 -0.00001 0.00000 -0.00001 -0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46163 -0.00001 0.00000 -0.00002 -0.00002 2.46161 R14 2.60715 -0.00001 0.00000 -0.00002 -0.00002 2.60714 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95537 0.00000 0.00000 0.00001 0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 0.00000 0.00000 0.00000 0.00000 2.58137 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78696 -0.00003 0.00000 -0.00007 -0.00007 2.78689 R32 2.71320 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64586 0.00006 0.00000 0.00013 0.00013 2.64599 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61836 -0.00008 0.00000 -0.00017 -0.00017 2.61819 R36 2.04930 -0.00001 0.00000 -0.00001 -0.00001 2.04929 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64355 0.00016 0.00000 0.00035 0.00035 2.64390 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04759 0.00000 0.00000 -0.00001 -0.00001 2.04758 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56306 0.00000 0.00000 0.00001 0.00001 1.56307 A2 1.86177 0.00001 0.00000 0.00001 0.00001 1.86178 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11151 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25687 0.00000 0.00000 0.00000 0.00000 2.25687 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95818 -0.00001 0.00000 -0.00003 -0.00003 1.95815 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A17 1.85922 0.00000 0.00000 0.00000 0.00000 1.85921 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A22 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A23 1.86906 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91526 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90800 0.00000 0.00000 0.00000 0.00000 1.90800 A26 1.92717 0.00000 0.00000 0.00000 0.00000 1.92717 A27 1.94386 0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92708 0.00000 0.00000 0.00001 0.00001 1.92709 A29 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A30 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A31 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A32 1.88973 0.00000 0.00000 -0.00001 -0.00001 1.88972 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14497 -0.00001 0.00000 -0.00001 -0.00001 2.14496 A41 2.15352 0.00001 0.00000 0.00001 0.00001 2.15353 A42 1.92612 -0.00001 0.00000 -0.00002 -0.00002 1.92610 A43 2.10981 0.00000 0.00000 0.00001 0.00001 2.10982 A44 2.24704 0.00000 0.00000 0.00001 0.00001 2.24705 A45 1.99272 0.00002 0.00000 0.00004 0.00004 1.99276 A46 2.08179 -0.00001 0.00000 -0.00001 -0.00001 2.08177 A47 2.20863 -0.00001 0.00000 -0.00002 -0.00002 2.20860 A48 2.11357 -0.00002 0.00000 -0.00005 -0.00005 2.11352 A49 2.09067 -0.00002 0.00000 -0.00006 -0.00006 2.09061 A50 2.07894 0.00005 0.00000 0.00011 0.00011 2.07905 A51 2.10657 0.00001 0.00000 0.00001 0.00001 2.10658 A52 2.10015 0.00001 0.00000 0.00001 0.00001 2.10016 A53 2.07632 -0.00001 0.00000 -0.00003 -0.00003 2.07630 A54 2.08829 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09519 0.00002 0.00000 0.00006 0.00006 2.09525 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09353 -0.00002 0.00000 -0.00003 -0.00003 2.09349 A59 2.09774 0.00004 0.00000 0.00009 0.00009 2.09783 A60 2.08847 -0.00005 0.00000 -0.00011 -0.00011 2.08836 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10632 0.00001 0.00000 0.00001 0.00001 2.10633 A64 2.08507 0.00001 0.00000 0.00001 0.00001 2.08508 A65 2.09179 -0.00001 0.00000 -0.00002 -0.00002 2.09176 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09893 A67 2.13991 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14105 -0.00001 0.00000 -0.00002 -0.00002 3.14103 A85 3.14235 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.12639 0.00002 0.00000 0.00004 0.00004 3.12643 D3 0.00787 0.00000 0.00000 0.00000 0.00000 0.00787 D4 -3.11357 0.00001 0.00000 0.00002 0.00002 -3.11355 D5 1.25116 0.00000 0.00000 -0.00001 -0.00001 1.25115 D6 -0.86311 -0.00001 0.00000 -0.00001 -0.00001 -0.86312 D7 -2.96336 -0.00001 0.00000 -0.00001 -0.00001 -2.96337 D8 0.00556 0.00000 0.00000 0.00000 0.00000 0.00556 D9 3.08496 0.00001 0.00000 0.00002 0.00002 3.08498 D10 -0.00679 0.00000 0.00000 0.00000 0.00000 -0.00678 D11 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14136 D12 -3.07946 -0.00001 0.00000 -0.00002 -0.00002 -3.07948 D13 0.06916 -0.00001 0.00000 -0.00003 -0.00003 0.06913 D14 -1.58802 -0.00001 0.00000 -0.00002 -0.00002 -1.58804 D15 2.55346 -0.00001 0.00000 -0.00002 -0.00002 2.55344 D16 0.50924 -0.00001 0.00000 -0.00002 -0.00002 0.50922 D17 1.47782 0.00000 0.00000 0.00001 0.00001 1.47783 D18 -0.66387 0.00000 0.00000 0.00001 0.00001 -0.66387 D19 -2.70810 0.00000 0.00000 0.00001 0.00001 -2.70809 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13191 0.00000 0.00000 0.00000 0.00000 3.13191 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13566 0.00000 0.00000 0.00000 0.00000 -3.13566 D24 0.00469 0.00000 0.00000 0.00000 0.00000 0.00469 D25 3.13893 0.00000 0.00000 0.00001 0.00001 3.13894 D26 -0.00855 0.00000 0.00000 0.00001 0.00001 -0.00855 D27 -3.13446 -0.00002 0.00000 -0.00004 -0.00004 -3.13450 D28 0.01502 0.00000 0.00000 0.00000 0.00000 0.01501 D29 -3.13640 0.00000 0.00000 0.00000 0.00000 -3.13640 D30 0.94552 0.00000 0.00000 0.00000 0.00000 0.94552 D31 3.06835 0.00000 0.00000 0.00000 0.00000 3.06836 D32 -1.09888 0.00000 0.00000 0.00000 0.00000 -1.09888 D33 3.07076 0.00000 0.00000 0.00000 0.00000 3.07075 D34 -1.08960 0.00000 0.00000 0.00001 0.00001 -1.08960 D35 1.02635 0.00000 0.00000 0.00000 0.00000 1.02636 D36 -1.11717 0.00000 0.00000 0.00000 0.00000 -1.11717 D37 1.00566 0.00000 0.00000 0.00001 0.00001 1.00566 D38 3.12161 0.00000 0.00000 0.00000 0.00000 3.12162 D39 -1.03986 0.00000 0.00000 0.00000 0.00000 -1.03986 D40 1.09203 0.00000 0.00000 0.00000 0.00000 1.09203 D41 -3.12822 0.00000 0.00000 -0.00001 -0.00001 -3.12822 D42 3.12965 0.00000 0.00000 -0.00001 -0.00001 3.12964 D43 -1.02165 0.00000 0.00000 -0.00001 -0.00001 -1.02165 D44 1.04129 0.00000 0.00000 -0.00001 -0.00001 1.04128 D45 1.02527 0.00000 0.00000 0.00000 0.00000 1.02526 D46 -3.12603 0.00000 0.00000 0.00000 0.00000 -3.12603 D47 -1.06309 0.00000 0.00000 -0.00001 -0.00001 -1.06310 D48 -0.02832 -0.00002 0.00000 -0.00004 -0.00004 -0.02836 D49 -3.13829 -0.00001 0.00000 -0.00001 -0.00001 -3.13831 D50 2.04441 -0.00002 0.00000 -0.00004 -0.00004 2.04437 D51 -1.06556 -0.00001 0.00000 -0.00002 -0.00002 -1.06558 D52 -2.13006 -0.00002 0.00000 -0.00004 -0.00004 -2.13010 D53 1.04316 -0.00001 0.00000 -0.00002 -0.00002 1.04314 D54 1.00569 0.00000 0.00000 0.00000 0.00000 1.00569 D55 3.10253 0.00000 0.00000 0.00000 0.00000 3.10253 D56 -1.08949 0.00000 0.00000 0.00000 0.00000 -1.08948 D57 -1.13328 0.00000 0.00000 -0.00001 -0.00001 -1.13328 D58 0.96356 0.00000 0.00000 -0.00001 -0.00001 0.96356 D59 3.05473 0.00000 0.00000 0.00000 0.00000 3.05473 D60 3.08335 0.00000 0.00000 0.00000 0.00000 3.08335 D61 -1.10300 0.00000 0.00000 0.00000 0.00000 -1.10299 D62 0.98817 0.00000 0.00000 0.00000 0.00000 0.98817 D63 2.37487 -0.00003 0.00000 -0.00007 -0.00007 2.37480 D64 -0.78382 -0.00001 0.00000 -0.00002 -0.00002 -0.78384 D65 -1.75942 -0.00003 0.00000 -0.00007 -0.00007 -1.75949 D66 1.36507 -0.00001 0.00000 -0.00002 -0.00002 1.36505 D67 0.31508 -0.00003 0.00000 -0.00007 -0.00007 0.31501 D68 -2.84361 -0.00001 0.00000 -0.00002 -0.00002 -2.84364 D69 -0.01442 0.00000 0.00000 0.00000 0.00000 -0.01442 D70 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D71 3.10499 -0.00001 0.00000 -0.00002 -0.00002 3.10498 D72 -0.02594 -0.00001 0.00000 -0.00002 -0.00002 -0.02596 D73 2.84320 -0.00005 0.00000 -0.00010 -0.00010 2.84310 D74 -0.29664 -0.00005 0.00000 -0.00010 -0.00010 -0.29674 D75 -0.30954 -0.00004 0.00000 -0.00010 -0.00010 -0.30964 D76 2.83380 -0.00004 0.00000 -0.00010 -0.00010 2.83371 D77 3.13182 0.00000 0.00000 0.00001 0.00001 3.13183 D78 -0.02856 0.00000 0.00000 0.00000 0.00000 -0.02856 D79 -0.01152 0.00000 0.00000 0.00001 0.00001 -0.01151 D80 3.11129 0.00000 0.00000 0.00000 0.00000 3.11129 D81 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13552 D82 -0.00012 -0.00001 0.00000 -0.00002 -0.00002 -0.00014 D83 0.00779 0.00000 0.00000 0.00000 0.00000 0.00779 D84 -3.14000 -0.00001 0.00000 -0.00001 -0.00001 -3.14001 D85 0.00727 -0.00001 0.00000 -0.00001 -0.00001 0.00726 D86 3.13924 0.00000 0.00000 -0.00001 -0.00001 3.13924 D87 -3.11579 0.00000 0.00000 -0.00001 -0.00001 -3.11579 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13856 0.00001 0.00000 0.00001 0.00001 3.13857 D90 0.00079 0.00000 0.00000 0.00001 0.00001 0.00079 D91 0.00656 0.00000 0.00000 0.00001 0.00001 0.00657 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D94 0.00201 0.00001 0.00000 0.00001 0.00001 0.00202 D95 -0.00446 0.00000 0.00000 0.00001 0.00001 -0.00445 D96 3.13978 0.00001 0.00000 0.00002 0.00002 3.13980 D97 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D98 -3.13527 0.00000 0.00000 0.00001 0.00001 -3.13526 D99 3.13905 -0.00001 0.00000 -0.00002 -0.00002 3.13903 D100 0.00367 0.00000 0.00000 -0.00001 -0.00001 0.00367 D101 -3.11003 0.00001 0.00000 0.00003 0.00003 -3.11000 D102 0.02575 0.00001 0.00000 0.00001 0.00001 0.02576 D103 0.00164 0.00000 0.00000 0.00000 0.00000 0.00165 D104 3.13742 0.00000 0.00000 -0.00001 -0.00001 3.13741 D105 -0.02238 -0.00001 0.00000 -0.00002 -0.00002 -0.02240 D106 3.10884 -0.00001 0.00000 -0.00003 -0.00003 3.10882 D107 -3.13329 0.00000 0.00000 0.00000 0.00000 -3.13329 D108 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D109 3.13961 0.00000 0.00000 -0.00001 -0.00001 3.13960 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00388 0.00000 0.00000 0.00001 0.00001 0.00388 D112 -3.13589 0.00000 0.00000 0.00001 0.00001 -3.13588 D113 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14076 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13993 0.00000 0.00000 0.00000 0.00000 3.13992 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00031 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13235 0.00000 0.00000 -0.00001 -0.00001 3.13234 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00829 0.00000 0.00000 -0.00001 -0.00001 -0.00830 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022338 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032922 0.000006 NO RMS Displacement 0.003123 0.000004 NO Predicted change in Energy=-6.446442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994157 7.921385 6.673443 2 9 0 -2.010151 10.815521 2.839622 3 9 0 2.399521 9.470647 -0.009734 4 8 0 1.072631 8.392444 4.463197 5 7 0 1.122746 11.162819 5.087353 6 7 0 2.150261 10.896689 5.925159 7 7 0 2.717122 12.531869 4.469305 8 7 0 -0.510215 7.360757 6.486574 9 7 0 3.778492 4.298382 11.974197 10 6 0 3.077392 11.742303 5.515686 11 6 0 1.481288 12.132767 4.227888 12 6 0 -0.102359 10.394821 5.143719 13 6 0 -0.064749 9.168669 4.190371 14 6 0 -1.365400 8.319226 4.370908 15 6 0 -1.375149 7.104236 3.432017 16 6 0 -1.498249 7.858757 5.799098 17 6 0 -2.210191 7.231357 8.037826 18 6 0 -0.890612 7.007455 7.764807 19 6 0 2.998982 4.752990 11.273034 20 6 0 0.110586 6.432150 8.682158 21 6 0 -0.115169 6.387824 10.063325 22 6 0 0.826143 5.835012 10.916499 23 6 0 2.019111 5.323306 10.392959 24 6 0 2.260541 5.370466 9.015662 25 6 0 1.309691 5.921912 8.171214 26 6 0 0.058589 9.653692 2.748530 27 6 0 1.181674 9.326224 1.991039 28 6 0 1.304047 9.801362 0.695449 29 6 0 0.342795 10.603731 0.103424 30 6 0 -0.783345 10.936716 0.847817 31 6 0 -0.903969 10.460638 2.142008 32 1 0 4.045783 11.795831 5.992524 33 1 0 0.819316 12.512352 3.462910 34 1 0 0.912998 7.953661 5.317717 35 1 0 -2.220157 8.957332 4.135895 36 1 0 -2.759256 7.015590 8.942158 37 1 0 -1.024830 6.802891 10.483130 38 1 0 0.645764 5.805981 11.984871 39 1 0 3.186034 4.974939 8.613130 40 1 0 1.490844 5.954709 7.103436 41 1 0 1.955803 8.705856 2.422076 42 1 0 0.473433 10.957974 -0.911804 43 1 0 -1.567259 11.561283 0.436501 44 1 0 -0.941063 11.046895 4.897774 45 1 0 -0.210839 10.059247 6.175474 46 1 0 -0.494833 6.483536 3.611424 47 1 0 -2.270865 6.501763 3.599638 48 1 0 -1.368132 7.427041 2.388552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903313 0.000000 3 F 8.726787 5.419660 0.000000 4 O 4.652510 4.243918 4.788556 0.000000 5 N 5.474620 3.871428 5.520316 2.840256 0.000000 6 N 5.989774 5.180363 6.108902 3.093519 1.352233 7 N 7.663778 5.286665 5.434495 4.454124 2.190506 8 N 2.553270 5.242658 7.424299 2.768363 4.368072 9 N 9.332359 12.626241 13.125109 8.972076 10.079787 10 C 7.266603 5.822657 6.012503 4.043310 2.083246 11 C 6.614082 3.981528 5.087973 3.769932 1.344631 12 C 4.101272 3.020848 5.802721 2.419343 1.447024 13 C 4.037672 2.884655 4.879005 1.403777 2.488243 14 C 2.848297 2.998672 5.889857 2.440875 3.845801 15 C 3.714265 3.811535 5.629714 2.952023 5.044969 16 C 1.733823 4.214617 7.178671 2.945993 4.277034 17 C 1.718221 6.317245 9.540812 4.990293 5.938868 18 C 2.539930 6.325518 8.794075 4.083276 5.337548 19 C 8.192233 11.531182 12.244039 7.958037 9.103232 20 C 3.986500 7.605701 9.487922 4.750570 6.027132 21 C 4.704432 8.682013 10.830235 6.065543 7.006662 22 C 6.078747 9.903836 11.622216 6.945957 7.902686 23 C 6.761485 10.171150 11.205408 6.743702 7.940582 24 C 6.293253 9.275285 9.914059 5.591818 7.090666 25 C 4.976376 7.962075 8.983828 4.461964 6.083770 26 C 5.265462 2.374412 3.622359 2.357776 2.979931 27 C 6.429311 3.622961 2.346721 2.644881 3.600515 28 C 7.599032 4.075526 1.344141 4.029210 4.601658 29 C 7.841899 3.614968 2.350916 4.942679 5.075475 30 C 6.922270 2.342440 3.607685 4.794678 4.653812 31 C 5.599160 1.355081 4.064864 3.684060 3.643582 32 H 8.064473 6.897545 6.644077 4.770903 3.124770 33 H 6.776951 3.357619 4.879372 4.247161 2.133570 34 H 4.135806 4.782886 5.735218 0.973765 3.224245 35 H 2.848054 2.275367 6.228255 3.356885 4.116363 36 H 2.454122 7.227834 10.619635 6.053113 6.865054 37 H 4.432041 8.688801 11.355319 6.570054 7.261919 38 H 6.777553 10.760342 12.663964 7.965399 8.746369 39 H 7.116087 9.718340 9.756217 5.776484 7.414723 40 H 4.916090 7.352861 7.986532 3.617778 5.596829 41 H 6.572033 4.511520 2.587564 2.245973 3.719455 42 H 8.875867 4.501297 2.595320 5.985951 6.037669 43 H 7.361001 2.554859 4.506132 5.764099 5.387515 44 H 4.139687 2.330766 6.142287 3.360049 2.075737 45 H 3.544755 3.864891 6.739230 2.712456 2.044585 46 H 4.205947 4.653812 5.514789 2.612736 5.166296 47 H 3.462190 4.387950 6.607143 3.936924 5.954438 48 H 4.609623 3.478139 4.911549 3.345666 5.238706 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460508 6.420707 0.000000 9 N 9.098332 11.191077 7.608230 0.000000 10 C 1.319964 1.359456 5.745563 9.880074 0.000000 11 C 2.203666 1.320928 5.642679 11.254335 2.087687 12 C 2.436558 3.601566 3.342925 9.943993 3.473454 13 C 3.301789 4.373526 2.956270 9.953800 4.272365 14 C 4.628054 5.867114 2.475085 10.021817 5.724192 15 C 5.746910 6.876180 3.185002 10.363478 6.758585 16 C 4.749373 6.432393 1.302627 8.868603 6.008223 17 C 6.075489 8.068964 2.305005 7.743493 7.393806 18 C 5.268524 7.375311 1.379638 6.845332 6.574373 19 C 8.189331 10.338333 6.482679 1.142774 9.055590 20 C 5.629691 7.858036 2.463391 5.370663 6.857566 21 C 6.525830 8.778623 3.727708 4.814332 7.716471 22 C 7.230998 9.486306 4.872164 3.492323 8.314625 23 C 7.144301 9.356296 5.080211 2.578023 8.130884 24 C 6.332654 8.494911 4.246721 3.493776 7.315558 25 C 5.522656 7.705616 2.867115 4.815963 6.637285 26 C 4.001389 4.279343 4.421998 11.297343 4.597023 27 C 4.345322 4.333078 5.189931 11.475456 4.674860 28 C 5.409777 4.867694 6.541043 12.791241 5.490600 29 C 6.102898 5.330672 7.210348 13.873597 6.169842 30 C 5.864048 5.283272 6.682639 13.735872 6.110914 31 C 4.881670 4.776884 5.351595 12.512825 5.373603 32 H 2.099047 2.151112 6.377388 9.594978 1.080750 33 H 3.231788 2.148228 6.119569 12.192950 3.147343 34 H 3.249803 4.993461 1.934760 8.116702 4.367791 35 H 5.105206 6.104523 3.316420 10.914604 6.141980 36 H 6.947558 8.968080 3.347718 7.701858 8.255240 37 H 6.900397 9.109856 4.067985 5.618518 8.117975 38 H 8.055987 10.296204 5.829656 3.476630 9.110603 39 H 6.585221 8.631243 4.886371 3.479297 7.443331 40 H 5.123117 7.190371 2.522246 5.630371 6.207602 41 H 4.136321 4.405579 4.940717 10.676659 4.477543 42 H 7.039856 6.038843 8.285139 14.876915 6.979140 43 H 6.662358 5.963344 7.440775 14.643948 6.885032 44 H 3.261038 3.971278 4.037020 10.857827 4.124729 45 H 2.517689 4.194976 2.732812 9.095467 3.752394 46 H 5.641437 6.901807 3.006034 9.642208 6.636387 47 H 6.653554 7.873914 3.488862 10.563278 7.729059 48 H 6.076606 6.861349 4.187386 11.320814 6.939967 11 12 13 14 15 11 C 0.000000 12 C 2.523319 0.000000 13 C 3.343280 1.553620 0.000000 14 C 4.761007 2.549628 1.563918 0.000000 15 C 5.837703 3.921463 2.560104 1.535517 0.000000 16 C 5.441829 2.968106 2.521665 1.506455 2.487474 17 C 7.222636 4.777690 4.812381 3.917068 4.682621 18 C 6.663672 4.354961 4.257873 3.669430 4.360873 19 C 10.314970 8.889155 8.890939 8.910961 9.281322 20 C 7.363177 5.316828 5.262644 4.932187 5.497553 21 C 8.342984 6.344976 6.498249 6.139789 6.787860 22 C 9.210236 7.414780 7.559613 7.336139 7.904055 23 C 9.201419 7.601015 7.589558 7.529645 7.946536 24 C 8.322184 6.769002 6.566335 6.589110 6.884860 25 C 7.358940 5.582699 5.317672 5.229298 5.573711 26 C 3.218445 2.512391 1.526226 2.537844 3.003745 27 C 3.601381 3.567916 2.532875 3.628416 3.681167 28 C 4.236153 4.702901 3.806361 4.778250 4.684164 29 C 4.543712 5.064226 4.350705 5.133061 5.126142 30 C 4.240753 4.383169 3.849031 4.427439 4.660067 31 C 3.582787 3.107601 2.563059 3.125150 3.626510 32 H 3.131150 4.459863 5.200597 6.633047 7.612737 33 H 1.080501 2.856315 3.534259 4.814535 5.836467 34 H 4.356100 2.649620 1.924355 2.494229 3.084316 35 H 4.877760 2.750846 2.166429 1.092255 2.154866 36 H 8.148132 5.736414 5.871593 4.953649 5.682013 37 H 8.591639 6.500940 6.790985 6.306704 7.066239 38 H 10.044755 8.271547 8.518610 8.266415 8.883742 39 H 8.565688 7.226719 6.907659 7.063728 7.223727 40 H 6.814490 5.108168 4.608183 4.606058 4.797358 41 H 3.902542 3.807357 2.724645 3.870118 3.831502 42 H 5.367713 6.108849 5.433548 6.184767 6.094041 43 H 4.898453 5.066011 4.698263 5.102081 5.373573 44 H 2.737818 1.090465 2.189995 2.810308 4.228645 45 H 3.309965 1.090365 2.180621 2.759918 4.196936 46 H 6.016552 4.219018 2.780304 2.168976 1.091976 47 H 6.795702 4.716196 3.511168 2.172072 1.092418 48 H 5.800536 4.242740 2.824646 2.173876 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431542 0.000000 18 C 2.226645 1.366002 0.000000 19 C 7.735300 6.613952 5.702562 0.000000 20 C 3.596609 2.537696 1.474756 4.227890 0.000000 21 C 4.718071 3.033696 2.503686 3.719411 1.400198 22 C 5.973787 4.410880 3.775584 2.453390 2.420924 23 C 6.316953 5.203298 4.267321 1.435249 2.792641 24 C 5.537723 4.940296 3.764855 2.454038 2.420889 25 C 4.154857 3.757927 2.486947 3.720399 1.399736 26 C 3.866717 6.244336 5.750355 10.263039 6.751961 27 C 4.882290 7.242710 6.558006 10.505832 7.368444 28 C 6.137900 8.536118 7.911907 11.842474 8.750055 29 C 6.585213 8.991407 8.552852 12.885911 9.542049 30 C 5.873679 8.213514 7.955837 12.697623 9.081141 31 C 4.527390 6.848004 6.598524 11.453643 7.748007 32 H 6.802518 8.009675 7.101938 8.864604 7.175582 33 H 5.699546 7.615555 7.192638 11.223042 8.044358 34 H 2.460659 4.204168 3.183797 7.075410 3.778667 35 H 2.119967 4.266633 4.328823 9.790540 5.698896 36 H 3.489971 1.079742 2.208632 6.611327 2.940067 37 H 4.824845 2.751031 2.729312 4.584442 2.161045 38 H 6.861084 5.076154 4.648971 2.674536 3.403882 39 H 6.178810 5.877214 4.633553 2.675694 3.403911 40 H 3.776423 4.024994 2.686450 4.593927 2.150681 41 H 4.904317 7.146069 6.287401 9.749505 6.911092 42 H 7.650417 10.059095 9.630721 13.905054 10.614087 43 H 6.516970 8.771645 8.654436 13.588004 9.854645 44 H 3.359623 5.101858 4.953736 9.786785 6.059984 45 H 2.577061 3.932268 3.507350 8.027730 4.420703 46 H 2.772001 4.805697 4.204963 8.596616 5.107006 47 H 2.697405 4.498167 4.416951 9.471563 5.613213 48 H 3.440222 5.715038 5.413704 10.254573 6.541092 21 22 23 24 25 21 C 0.000000 22 C 1.385487 0.000000 23 C 2.407698 1.399682 0.000000 24 C 2.788658 2.426207 1.399092 0.000000 25 C 2.413998 2.788899 2.407853 1.386110 0.000000 26 C 8.012635 9.049153 9.001844 7.903896 6.700518 27 C 8.687796 9.590557 9.344352 8.133714 7.056932 28 C 10.070925 10.974069 10.705420 9.474897 8.422425 29 C 10.825121 11.827802 11.686209 10.511556 9.377823 30 C 10.298761 11.401587 11.422516 10.342248 9.119277 31 C 8.941884 10.068833 10.149620 9.119820 7.864583 32 H 7.945532 8.375140 8.084850 7.322006 6.836360 33 H 9.052545 10.007142 10.057209 9.160607 8.114339 34 H 5.101938 5.986867 5.822400 4.707820 3.525311 35 H 6.794687 8.062593 8.386202 7.533551 6.160958 36 H 2.939779 4.259914 5.272707 5.283010 4.283318 37 H 1.084435 2.133237 3.385688 3.872850 3.401627 38 H 2.147067 1.083881 2.157138 3.407841 3.872753 39 H 3.872628 3.407978 2.156585 1.083979 2.147722 40 H 3.395263 3.872416 3.390974 2.142518 1.083533 41 H 8.249296 9.037317 8.659136 7.395477 6.420311 42 H 11.903201 12.894878 12.725418 11.531201 10.419332 43 H 11.024926 12.179856 12.284358 11.250790 9.995256 44 H 7.005139 8.155477 8.468717 7.709029 6.484348 45 H 5.348261 6.434036 6.722277 6.013241 4.838651 46 H 6.463771 7.451823 7.324975 6.167398 4.935931 47 H 6.814636 7.973234 8.120460 7.151698 5.835745 48 H 7.845510 8.948478 8.942575 7.830412 6.547926 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824878 2.428752 1.385025 0.000000 30 C 2.442891 2.786027 2.381062 1.390393 0.000000 31 C 1.394830 2.378991 2.720757 2.393893 1.384244 32 H 5.568660 5.505811 6.289199 7.057954 7.108204 33 H 3.043186 3.528331 3.904264 3.893078 3.448168 34 H 3.197005 3.608726 4.993224 5.876807 5.635265 35 H 2.757242 4.038434 4.996907 5.053730 4.098030 36 H 7.298004 8.317933 9.606206 10.030988 9.208573 37 H 8.314138 9.129703 10.498248 11.138002 10.487425 38 H 10.022956 10.609240 11.993643 12.817136 12.345071 39 H 8.128049 8.173324 9.461814 10.591620 10.564036 40 H 5.890588 6.131826 7.476224 8.481249 8.314150 41 H 2.145783 1.081630 2.146197 3.402921 3.867552 42 H 3.907850 3.404514 2.147308 1.083162 2.162454 43 H 3.409950 3.868942 3.377688 2.162441 1.083413 44 H 2.749467 3.989464 4.924572 4.983019 4.054524 45 H 3.461360 4.470560 5.691402 6.121500 5.429700 46 H 3.331779 3.676574 4.769366 5.475737 5.248960 47 H 4.010660 4.741856 5.665834 5.990065 5.427158 48 H 2.668912 3.204127 3.955319 4.270884 3.877327 31 32 33 34 35 31 C 0.000000 32 H 6.411651 0.000000 33 H 2.987310 4.162023 0.000000 34 H 4.435249 5.003197 4.922473 0.000000 35 H 2.822741 7.125037 4.725407 3.495814 0.000000 36 H 7.845540 8.823809 8.546504 5.244235 5.211637 37 H 9.108679 8.414636 9.234841 5.635684 6.808657 38 H 10.997703 9.129439 10.845706 7.009628 8.930338 39 H 9.417879 7.357399 9.430732 4.989912 8.070439 40 H 7.117183 6.471518 7.530408 2.741989 5.620816 41 H 3.366897 5.163725 4.106622 3.168276 4.520957 42 H 3.386790 7.818787 4.655518 6.930083 6.061127 43 H 2.135444 7.901306 3.969814 6.556895 4.570815 44 H 2.817680 5.160234 2.702837 3.630701 2.565700 45 H 4.112225 4.600872 3.799597 2.536188 3.067810 46 H 4.259568 7.382906 6.172168 2.656066 3.061287 47 H 4.434612 8.582138 6.759814 3.898305 2.513954 48 H 3.078790 7.834885 5.639110 3.749785 2.474055 36 37 38 39 40 36 H 0.000000 37 H 2.329821 0.000000 38 H 4.723919 2.457629 0.000000 39 H 6.294361 4.956781 4.302585 0.000000 40 H 4.750759 4.297716 4.956278 2.472407 0.000000 41 H 8.221937 8.802615 10.078319 7.332283 5.449782 42 H 11.094739 12.221048 13.888735 11.570622 9.503255 43 H 9.717530 11.129747 13.091440 11.525232 9.232208 44 H 5.992854 7.015326 8.956123 8.228333 6.058834 45 H 4.838680 5.460983 7.250733 6.582637 4.539171 46 H 5.816134 6.899509 8.477892 6.390751 4.051754 47 H 5.389348 7.001838 8.905221 7.565979 5.169750 48 H 6.712248 8.125860 9.938458 8.093121 5.707156 41 42 43 44 45 41 H 0.000000 42 H 4.287681 0.000000 43 H 4.950548 2.519192 0.000000 44 H 4.472289 5.979958 4.534277 0.000000 45 H 4.540264 7.176729 6.085375 1.772341 0.000000 46 H 3.515518 6.435660 6.083892 4.762149 4.409162 47 H 4.910132 6.909566 6.008264 4.910373 4.851220 48 H 3.561606 5.172157 4.576255 4.425147 4.754852 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774336 1.771382 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321791 0.0730456 0.0655438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0916743154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0492138643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000435 0.000269 -0.000404 Rot= 1.000000 -0.000002 0.000017 0.000013 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3654 3504. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3654 3504. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390261 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002933 0.000052137 -0.000017775 2 9 0.000000797 0.000002471 -0.000000408 3 9 0.000001277 0.000000299 -0.000001643 4 8 -0.000007328 -0.000009513 -0.000010596 5 7 0.000021247 -0.000031023 -0.000031474 6 7 -0.000003716 0.000006951 0.000006231 7 7 0.000002703 0.000002467 0.000002478 8 7 -0.000001978 0.000033846 0.000007685 9 7 0.029602269 -0.017256109 0.026613374 10 6 0.000000778 0.000001289 0.000000826 11 6 -0.000006859 0.000011578 0.000014515 12 6 -0.000003485 0.000015586 0.000009481 13 6 -0.000003408 0.000025100 0.000010559 14 6 0.000005817 0.000036044 0.000009453 15 6 0.000012291 0.000006203 -0.000002743 16 6 -0.000037660 -0.000049658 -0.000028650 17 6 0.000014160 -0.000020385 -0.000007189 18 6 -0.000022558 0.000005591 0.000008881 19 6 -0.029023890 0.016916141 -0.026097288 20 6 0.000060197 -0.000038366 0.000054497 21 6 -0.000046042 0.000072082 -0.000130999 22 6 0.000365926 -0.000151847 -0.000172850 23 6 -0.000666555 0.000385668 -0.000605129 24 6 -0.000083285 0.000001737 0.000425410 25 6 -0.000139129 0.000039897 -0.000041429 26 6 -0.000010273 -0.000030147 -0.000009728 27 6 0.000005238 0.000012616 0.000003315 28 6 -0.000001210 0.000004147 0.000002258 29 6 -0.000000772 -0.000000953 -0.000000778 30 6 0.000003768 0.000009554 0.000004238 31 6 -0.000005494 -0.000007517 -0.000002356 32 1 0.000002175 -0.000002489 -0.000001100 33 1 0.000004324 -0.000006447 -0.000005376 34 1 -0.000002799 -0.000000025 0.000012667 35 1 -0.000011486 -0.000014230 0.000001226 36 1 0.000002064 -0.000014344 -0.000006421 37 1 -0.000017883 0.000007092 -0.000012926 38 1 0.000001045 -0.000000587 0.000012719 39 1 0.000005532 -0.000019204 -0.000005735 40 1 -0.000017606 0.000000588 -0.000013556 41 1 -0.000000020 0.000001778 0.000001008 42 1 0.000000656 0.000003438 0.000001248 43 1 -0.000001485 -0.000000644 -0.000000055 44 1 -0.000000874 0.000000351 0.000005518 45 1 0.000004024 -0.000003908 -0.000000637 46 1 -0.000001308 0.000000644 0.000000062 47 1 -0.000001594 0.000001992 0.000001257 48 1 -0.000000522 0.000000109 -0.000002067 ------------------------------------------------------------------- Cartesian Forces: Max 0.029602269 RMS 0.005064418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043385936 RMS 0.002691423 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312161 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27645 -0.00002 0.00000 -0.00002 -0.00002 3.27643 R2 3.24697 0.00004 0.00000 0.00004 0.00004 3.24701 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84015 0.00001 0.00000 0.00001 0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46161 0.00002 0.00000 0.00002 0.00002 2.46163 R14 2.60714 0.00001 0.00000 0.00001 0.00001 2.60715 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95538 -0.00001 0.00000 -0.00001 -0.00001 2.95537 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 0.00000 0.00000 0.00000 0.00000 2.58137 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78689 0.00006 0.00000 0.00007 0.00007 2.78696 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71320 R33 2.64599 -0.00012 0.00000 -0.00013 -0.00013 2.64586 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61819 0.00015 0.00000 0.00017 0.00017 2.61836 R36 2.04929 0.00001 0.00000 0.00002 0.00002 2.04930 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64390 -0.00030 0.00000 -0.00035 -0.00035 2.64355 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04758 0.00001 0.00000 0.00001 0.00001 2.04759 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 -0.00001 0.00000 -0.00001 -0.00001 1.56306 A2 1.86178 -0.00001 0.00000 -0.00001 -0.00001 1.86177 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25687 0.00000 0.00000 0.00000 0.00000 2.25687 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95815 0.00002 0.00000 0.00003 0.00003 1.95817 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A17 1.85921 0.00000 0.00000 0.00000 0.00000 1.85921 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A22 1.92950 -0.00001 0.00000 -0.00001 -0.00001 1.92949 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90800 0.00000 0.00000 0.00000 0.00000 1.90800 A26 1.92717 0.00001 0.00000 0.00001 0.00001 1.92717 A27 1.94386 0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92709 -0.00001 0.00000 -0.00002 -0.00002 1.92707 A29 1.88460 0.00001 0.00000 0.00001 0.00001 1.88460 A30 1.91481 0.00001 0.00000 0.00001 0.00001 1.91482 A31 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A32 1.88972 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14496 0.00001 0.00000 0.00002 0.00002 2.14498 A41 2.15353 -0.00001 0.00000 -0.00001 -0.00001 2.15352 A42 1.92610 0.00002 0.00000 0.00002 0.00002 1.92612 A43 2.10982 0.00000 0.00000 0.00000 0.00000 2.10982 A44 2.24705 -0.00001 0.00000 -0.00001 -0.00001 2.24704 A45 1.99276 -0.00003 0.00000 -0.00003 -0.00003 1.99273 A46 2.08177 0.00001 0.00000 0.00001 0.00001 2.08178 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20863 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11357 A49 2.09061 0.00004 0.00000 0.00005 0.00005 2.09067 A50 2.07905 -0.00009 0.00000 -0.00010 -0.00010 2.07894 A51 2.10658 -0.00001 0.00000 -0.00001 -0.00001 2.10656 A52 2.10016 -0.00001 0.00000 -0.00002 -0.00002 2.10015 A53 2.07630 0.00003 0.00000 0.00003 0.00003 2.07633 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09519 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09349 0.00003 0.00000 0.00003 0.00003 2.09352 A59 2.09783 -0.00007 0.00000 -0.00008 -0.00008 2.09774 A60 2.08836 0.00009 0.00000 0.00011 0.00011 2.08847 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09502 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10633 -0.00001 0.00000 -0.00001 -0.00001 2.10631 A64 2.08508 -0.00001 0.00000 -0.00001 -0.00001 2.08507 A65 2.09176 0.00002 0.00000 0.00003 0.00003 2.09179 A66 2.09893 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13991 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14103 0.00002 0.00000 0.00002 0.00002 3.14105 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14235 D1 0.00039 0.00000 0.00000 -0.00001 -0.00001 0.00038 D2 3.12643 0.00002 0.00000 0.00002 0.00002 3.12645 D3 0.00787 0.00000 0.00000 0.00000 0.00000 0.00787 D4 -3.11355 0.00001 0.00000 0.00001 0.00001 -3.11355 D5 1.25115 0.00000 0.00000 0.00000 0.00000 1.25115 D6 -0.86312 0.00000 0.00000 0.00000 0.00000 -0.86312 D7 -2.96337 -0.00001 0.00000 -0.00001 -0.00001 -2.96338 D8 0.00556 0.00000 0.00000 0.00000 0.00000 0.00555 D9 3.08498 0.00001 0.00000 0.00001 0.00001 3.08499 D10 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D11 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D12 -3.07948 -0.00001 0.00000 -0.00001 -0.00001 -3.07949 D13 0.06913 -0.00001 0.00000 -0.00001 -0.00001 0.06912 D14 -1.58804 -0.00001 0.00000 -0.00001 -0.00001 -1.58805 D15 2.55344 -0.00001 0.00000 -0.00001 -0.00001 2.55343 D16 0.50922 -0.00001 0.00000 -0.00001 -0.00001 0.50921 D17 1.47783 0.00000 0.00000 0.00000 0.00000 1.47783 D18 -0.66387 0.00000 0.00000 0.00000 0.00000 -0.66387 D19 -2.70809 0.00000 0.00000 0.00000 0.00000 -2.70809 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13191 0.00000 0.00000 0.00000 0.00000 3.13191 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13566 0.00000 0.00000 0.00000 0.00000 -3.13566 D24 0.00469 0.00000 0.00000 0.00000 0.00000 0.00469 D25 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D26 -0.00855 0.00000 0.00000 0.00000 0.00000 -0.00854 D27 -3.13450 -0.00002 0.00000 -0.00002 -0.00002 -3.13453 D28 0.01501 0.00000 0.00000 0.00000 0.00000 0.01501 D29 -3.13640 0.00000 0.00000 0.00001 0.00001 -3.13639 D30 0.94552 0.00000 0.00000 0.00000 0.00000 0.94552 D31 3.06836 0.00000 0.00000 0.00000 0.00000 3.06835 D32 -1.09888 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-0.00002 2.04435 D51 -1.06558 -0.00001 0.00000 -0.00001 -0.00001 -1.06559 D52 -2.13010 -0.00001 0.00000 -0.00002 -0.00002 -2.13011 D53 1.04314 0.00000 0.00000 0.00000 0.00000 1.04314 D54 1.00569 -0.00001 0.00000 -0.00001 -0.00001 1.00569 D55 3.10253 -0.00001 0.00000 -0.00001 -0.00001 3.10253 D56 -1.08948 -0.00001 0.00000 -0.00001 -0.00001 -1.08949 D57 -1.13328 0.00001 0.00000 0.00001 0.00001 -1.13328 D58 0.96356 0.00001 0.00000 0.00001 0.00001 0.96356 D59 3.05473 0.00001 0.00000 0.00001 0.00001 3.05473 D60 3.08335 0.00000 0.00000 0.00000 0.00000 3.08335 D61 -1.10299 0.00000 0.00000 0.00000 0.00000 -1.10299 D62 0.98817 0.00000 0.00000 0.00000 0.00000 0.98818 D63 2.37480 -0.00003 0.00000 -0.00003 -0.00003 2.37477 D64 -0.78384 0.00000 0.00000 -0.00001 -0.00001 -0.78385 D65 -1.75949 -0.00003 0.00000 -0.00004 -0.00004 -1.75953 D66 1.36505 -0.00001 0.00000 -0.00001 -0.00001 1.36504 D67 0.31501 -0.00003 0.00000 -0.00003 -0.00003 0.31497 D68 -2.84364 0.00000 0.00000 -0.00001 -0.00001 -2.84364 D69 -0.01442 0.00000 0.00000 0.00000 0.00000 -0.01442 D70 3.13783 -0.00001 0.00000 -0.00001 -0.00001 3.13782 D71 3.10498 -0.00001 0.00000 -0.00001 -0.00001 3.10497 D72 -0.02596 -0.00001 0.00000 -0.00001 -0.00001 -0.02597 D73 2.84310 -0.00005 0.00000 -0.00006 -0.00006 2.84304 D74 -0.29674 -0.00005 0.00000 -0.00006 -0.00006 -0.29680 D75 -0.30964 -0.00005 0.00000 -0.00005 -0.00005 -0.30969 D76 2.83371 -0.00004 0.00000 -0.00005 -0.00005 2.83366 D77 3.13183 0.00001 0.00000 0.00001 0.00001 3.13184 D78 -0.02856 0.00000 0.00000 0.00000 0.00000 -0.02855 D79 -0.01151 0.00001 0.00000 0.00001 0.00001 -0.01150 D80 3.11129 0.00000 0.00000 0.00000 0.00000 3.11130 D81 -3.13552 0.00000 0.00000 0.00000 0.00000 -3.13553 D82 -0.00014 -0.00001 0.00000 -0.00001 -0.00001 -0.00015 D83 0.00779 0.00000 0.00000 0.00000 0.00000 0.00779 D84 -3.14001 -0.00001 0.00000 -0.00001 -0.00001 -3.14002 D85 0.00726 0.00000 0.00000 -0.00001 -0.00001 0.00725 D86 3.13924 0.00000 0.00000 -0.00001 -0.00001 3.13923 D87 -3.11579 0.00000 0.00000 0.00000 0.00000 -3.11579 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D90 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D91 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14096 0.00001 0.00000 0.00001 0.00001 3.14096 D94 0.00202 0.00001 0.00000 0.00001 0.00001 0.00203 D95 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D96 3.13980 0.00001 0.00000 0.00001 0.00001 3.13981 D97 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D98 -3.13526 0.00000 0.00000 0.00000 0.00000 -3.13526 D99 3.13903 -0.00001 0.00000 -0.00001 -0.00001 3.13902 D100 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D101 -3.11000 0.00001 0.00000 0.00001 0.00001 -3.10999 D102 0.02576 0.00001 0.00000 0.00001 0.00001 0.02577 D103 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D104 3.13741 0.00000 0.00000 0.00000 0.00000 3.13740 D105 -0.02240 -0.00001 0.00000 -0.00001 -0.00001 -0.02241 D106 3.10882 -0.00001 0.00000 -0.00001 -0.00001 3.10880 D107 -3.13329 0.00000 0.00000 0.00000 0.00000 -3.13329 D108 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D109 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00388 0.00000 0.00000 0.00000 0.00000 0.00389 D112 -3.13588 0.00000 0.00000 0.00000 0.00000 -3.13587 D113 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13234 0.00000 0.00000 0.00000 0.00000 3.13234 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00830 0.00000 0.00000 0.00000 0.00000 -0.00830 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043386 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032998 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.084107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994732 7.921870 6.672826 2 9 0 -2.010232 10.815880 2.839005 3 9 0 2.399688 9.470756 -0.009852 4 8 0 1.072220 8.392593 4.462913 5 7 0 1.122474 11.162969 5.087066 6 7 0 2.149884 10.896777 5.924981 7 7 0 2.717005 12.531916 4.469182 8 7 0 -0.510829 7.361038 6.486122 9 7 0 3.795953 4.287746 11.990608 10 6 0 3.077114 11.742330 5.515602 11 6 0 1.481169 12.132892 4.227637 12 6 0 -0.102692 10.395057 5.143313 13 6 0 -0.065074 9.168901 4.189973 14 6 0 -1.365797 8.319548 4.370387 15 6 0 -1.375543 7.104560 3.431495 16 6 0 -1.498791 7.859102 5.798570 17 6 0 -2.210877 7.231797 8.037279 18 6 0 -0.891299 7.007782 7.764354 19 6 0 2.998429 4.752900 11.273187 20 6 0 0.109842 6.432414 8.681788 21 6 0 -0.115875 6.388170 10.062893 22 6 0 0.825479 5.835268 10.916108 23 6 0 2.018271 5.323459 10.392747 24 6 0 2.259649 5.370522 9.015625 25 6 0 1.308868 5.922028 8.170996 26 6 0 0.058446 9.653919 2.748144 27 6 0 1.181598 9.326389 1.990779 28 6 0 1.304151 9.801531 0.695207 29 6 0 0.343017 10.603964 0.103078 30 6 0 -0.783189 10.937012 0.847344 31 6 0 -0.903993 10.460930 2.141517 32 1 0 4.045458 11.795796 5.992541 33 1 0 0.819302 12.512515 3.462588 34 1 0 0.912463 7.953825 5.317426 35 1 0 -2.220493 8.957708 4.135298 36 1 0 -2.760006 7.016086 8.941582 37 1 0 -1.025499 6.803350 10.482688 38 1 0 0.645088 5.806322 11.984489 39 1 0 3.185118 4.974862 8.613149 40 1 0 1.490083 5.954716 7.103219 41 1 0 1.955641 8.705973 2.421902 42 1 0 0.473795 10.958209 -0.912131 43 1 0 -1.567017 11.561630 0.435943 44 1 0 -0.941326 11.047190 4.897284 45 1 0 -0.211298 10.059492 6.175058 46 1 0 -0.495282 6.483803 3.610980 47 1 0 -2.271313 6.502146 3.599039 48 1 0 -1.368414 7.427362 2.388029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903337 0.000000 3 F 8.726798 5.419662 0.000000 4 O 4.652461 4.243926 4.788552 0.000000 5 N 5.474554 3.871446 5.520274 2.840260 0.000000 6 N 5.989692 5.180382 6.108861 3.093532 1.352232 7 N 7.663713 5.286683 5.434439 4.454138 2.190508 8 N 2.553265 5.242671 7.424264 2.768307 4.368034 9 N 9.359437 12.652279 13.146261 8.996370 10.103221 10 C 7.266525 5.822677 6.012453 4.043326 2.083247 11 C 6.614026 3.981545 5.087923 3.769938 1.344630 12 C 4.101214 3.020867 5.802702 2.419343 1.447026 13 C 4.037640 2.884665 4.879005 1.403776 2.488244 14 C 2.848298 2.998683 5.889877 2.440865 3.845798 15 C 3.714297 3.811531 5.629753 2.952016 5.044967 16 C 1.733812 4.214633 7.178672 2.945961 4.277009 17 C 1.718243 6.317275 9.540784 4.990216 5.938779 18 C 2.539964 6.325558 8.794038 4.083211 5.337484 19 C 8.192904 11.531775 12.244330 7.958484 9.103641 20 C 3.986575 7.605760 9.487861 4.750513 6.027072 21 C 4.704530 8.682036 10.830077 6.065398 7.006502 22 C 6.078928 9.903906 11.622027 6.945827 7.902552 23 C 6.761638 10.171261 11.205339 6.743703 7.940565 24 C 6.293377 9.275474 9.914169 5.591966 7.090781 25 C 4.976429 7.962182 8.983854 4.462014 6.083817 26 C 5.265455 2.374413 3.622361 2.357777 2.979923 27 C 6.429305 3.622961 2.346723 2.644879 3.600488 28 C 7.599043 4.075525 1.344143 4.029207 4.601625 29 C 7.841925 3.614967 2.350916 4.942678 5.075449 30 C 6.922300 2.342439 3.607686 4.794679 4.653800 31 C 5.599176 1.355081 4.064866 3.684062 3.643581 32 H 8.064388 6.897565 6.644027 4.770922 3.124771 33 H 6.776909 3.357631 4.879319 4.247161 2.133569 34 H 4.135735 4.782894 5.735225 0.973772 3.224249 35 H 2.848062 2.275388 6.228287 3.356880 4.116366 36 H 2.454138 7.227865 10.619605 6.053032 6.864953 37 H 4.432156 8.688842 11.355190 6.569916 7.261735 38 H 6.777728 10.760403 12.663764 7.965258 8.746200 39 H 7.116196 9.718533 9.756336 5.776649 7.414878 40 H 4.916147 7.353002 7.986594 3.617881 5.596955 41 H 6.572013 4.511521 2.587566 2.245967 3.719421 42 H 8.875900 4.501296 2.595321 5.985950 6.037638 43 H 7.361042 2.554856 4.506133 5.764101 5.387508 44 H 4.139643 2.330789 6.142272 3.360049 2.075739 45 H 3.544673 3.864910 6.739211 2.712454 2.044587 46 H 4.205971 4.653805 5.514813 2.612725 5.166291 47 H 3.462242 4.387951 6.607192 3.936912 5.954434 48 H 4.609657 3.478127 4.911607 3.345670 5.238710 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460463 6.420665 0.000000 9 N 9.120343 11.211704 7.634977 0.000000 10 C 1.319964 1.359455 5.745517 9.900164 0.000000 11 C 2.203665 1.320929 5.642641 11.276891 2.087686 12 C 2.436561 3.601570 3.342900 9.969159 3.473458 13 C 3.301795 4.373533 2.956242 9.979134 4.272374 14 C 4.628054 5.867117 2.475085 10.048227 5.724195 15 C 5.746914 6.876186 3.185005 10.389285 6.758592 16 C 4.749345 6.432370 1.302637 8.895518 6.008197 17 C 6.075369 8.068865 2.304984 7.770345 7.393687 18 C 5.268431 7.375233 1.379646 6.872420 6.574278 19 C 8.189662 10.338606 6.483307 1.169233 9.055833 20 C 5.629591 7.857943 2.463437 5.397714 6.857451 21 C 6.525605 8.778406 3.727700 4.840482 7.716221 22 C 7.230786 9.486085 4.872214 3.517541 8.314367 23 C 7.144237 9.356212 5.080334 2.604998 8.130780 24 C 6.332742 8.494991 4.246891 3.518972 7.315623 25 C 5.522682 7.705640 2.867202 4.842097 6.637298 26 C 4.001387 4.279342 4.421974 11.322009 4.597025 27 C 4.345301 4.333054 5.189896 11.498667 4.674840 28 C 5.409748 4.867653 6.541013 12.813937 5.490565 29 C 6.102874 5.330636 7.210331 13.897149 6.169812 30 C 5.864038 5.283256 6.682633 13.760582 6.110901 31 C 4.881673 4.776885 5.351588 12.538033 5.373606 32 H 2.099047 2.151112 6.377339 9.613006 1.080750 33 H 3.231786 2.148228 6.119536 12.216153 3.147343 34 H 3.249816 4.993476 1.934685 8.141622 4.367809 35 H 5.105209 6.104533 3.316426 10.941301 6.141987 36 H 6.947422 8.967964 3.347697 7.727937 8.255101 37 H 6.900137 9.109613 4.067977 5.643446 8.117690 38 H 8.055730 10.295935 5.829694 3.497722 9.110293 39 H 6.585364 8.631375 4.886523 3.500354 7.443458 40 H 5.123236 7.190482 2.522340 5.655298 6.207710 41 H 4.136292 4.405550 4.940669 10.698954 4.477515 42 H 7.039826 6.038798 8.285123 14.900084 6.979102 43 H 6.662351 5.963331 7.440777 14.669053 6.885023 44 H 3.261038 3.971280 4.037010 10.883342 4.124730 45 H 2.517691 4.194979 2.732789 9.120951 3.752396 46 H 5.641440 6.901809 3.006031 9.667241 6.636392 47 H 6.653553 7.873918 3.488874 10.589321 7.729062 48 H 6.076619 6.861364 4.187388 11.346250 6.939984 11 12 13 14 15 11 C 0.000000 12 C 2.523321 0.000000 13 C 3.343281 1.553619 0.000000 14 C 4.761006 2.549624 1.563914 0.000000 15 C 5.837702 3.921459 2.560101 1.535516 0.000000 16 C 5.441807 2.968083 2.521646 1.506454 2.487482 17 C 7.222555 4.777624 4.812339 3.917073 4.682651 18 C 6.663612 4.354927 4.257849 3.669453 4.360909 19 C 10.315335 8.889670 8.891459 8.911571 9.281922 20 C 7.363114 5.316814 5.262638 4.932237 5.497611 21 C 8.342817 6.344886 6.498171 6.139800 6.787887 22 C 9.210084 7.414738 7.559569 7.336198 7.904115 23 C 9.201382 7.601062 7.589608 7.529760 7.946655 24 C 8.322289 6.769150 6.566500 6.589297 6.885057 25 C 7.358981 5.582773 5.317748 5.229394 5.573807 26 C 3.218439 2.512386 1.526227 2.537850 3.003751 27 C 3.601352 3.567902 2.532873 3.628427 3.681189 28 C 4.236112 4.702885 3.806362 4.778268 4.684195 29 C 4.543677 5.064215 4.350708 5.133082 5.126172 30 C 4.240735 4.383166 3.849035 4.427457 4.660086 31 C 3.582785 3.107604 2.563064 3.125162 3.626516 32 H 3.131150 4.459866 5.200607 6.633051 7.612747 33 H 1.080501 2.856315 3.534256 4.814532 5.836462 34 H 4.356107 2.649617 1.924354 2.494214 3.084309 35 H 4.877768 2.750845 2.166431 1.092255 2.154863 36 H 8.148039 5.736341 5.871546 4.953651 5.682044 37 H 8.591453 6.500835 6.790913 6.306733 7.066299 38 H 10.044564 8.271478 8.518553 8.266469 8.883810 39 H 8.565836 7.226891 6.907835 7.063906 7.223903 40 H 6.814610 5.108306 4.608307 4.606175 4.797449 41 H 3.902509 3.807337 2.724640 3.870125 3.831525 42 H 5.367672 6.108836 5.433550 6.184790 6.094075 43 H 4.898441 5.066012 4.698268 5.102101 5.373589 44 H 2.737820 1.090465 2.189995 2.810307 4.228642 45 H 3.309966 1.090365 2.180618 2.759911 4.196931 46 H 6.016546 4.219014 2.780299 2.168975 1.091977 47 H 6.795701 4.716191 3.511164 2.172070 1.092418 48 H 5.800543 4.242742 2.824651 2.173879 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431542 0.000000 18 C 2.226679 1.366000 0.000000 19 C 7.735950 6.614598 5.703191 0.000000 20 C 3.596677 2.537743 1.474793 4.228482 0.000000 21 C 4.718108 3.033784 2.503694 3.719921 1.400127 22 C 5.973888 4.411055 3.775668 2.453719 2.420931 23 C 6.317094 5.203429 4.267434 1.435765 2.792717 24 C 5.537900 4.940354 3.764939 2.454352 2.420895 25 C 4.154950 3.757922 2.486956 3.720896 1.399666 26 C 3.866710 6.244313 5.750340 10.263519 6.751952 27 C 4.882283 7.242676 6.557972 10.506225 7.368402 28 C 6.137901 8.536098 7.911882 11.842842 8.750017 29 C 6.585222 8.991409 8.552848 12.886330 9.542037 30 C 5.873691 8.213530 7.955850 12.698113 9.081157 31 C 4.527397 6.848011 6.598536 11.454165 7.748028 32 H 6.802491 8.009542 7.101829 8.864755 7.175444 33 H 5.699527 7.615494 7.192595 11.223443 8.044315 34 H 2.460613 4.204066 3.183710 7.075893 3.778600 35 H 2.119967 4.266652 4.328858 9.791171 5.698959 36 H 3.489966 1.079740 2.208620 6.611957 2.940101 37 H 4.824892 2.751129 2.729312 4.584892 2.160979 38 H 6.861175 5.076316 4.649036 2.674671 3.403868 39 H 6.178972 5.877256 4.633615 2.675803 3.403894 40 H 3.776528 4.024985 2.686452 4.594356 2.150614 41 H 4.904301 7.146014 6.287345 9.749843 6.911021 42 H 7.650429 10.059103 9.630719 13.905453 10.614074 43 H 6.516988 8.771677 8.654463 13.588523 9.854677 44 H 3.359611 5.101818 4.953726 9.787333 6.059998 45 H 2.577032 3.932180 3.507306 8.028274 4.420692 46 H 2.772008 4.805714 4.204985 8.597178 5.107045 47 H 2.697417 4.498224 4.417007 9.472201 5.613296 48 H 3.440231 5.715069 5.413738 10.255150 6.541144 21 22 23 24 25 21 C 0.000000 22 C 1.385578 0.000000 23 C 2.407695 1.399503 0.000000 24 C 2.788457 2.425834 1.398908 0.000000 25 C 2.413804 2.788697 2.407844 1.386196 0.000000 26 C 8.012555 9.049092 9.001874 7.904055 6.700588 27 C 8.687668 9.590424 9.344331 8.133850 7.056979 28 C 10.070802 10.973932 10.705390 9.475029 8.422470 29 C 10.825037 11.827716 11.686210 10.511702 9.377884 30 C 10.298719 11.401562 11.422560 10.342411 9.119356 31 C 8.941851 10.068827 10.149681 9.119991 7.864668 32 H 7.945243 8.374824 8.084704 7.322042 6.836355 33 H 9.052413 10.007029 10.057194 9.160724 8.114388 34 H 5.101785 5.986743 5.822415 4.707975 3.525365 35 H 6.794728 8.062690 8.386332 7.533735 6.161055 36 H 2.939906 4.260140 5.272836 5.283020 4.283282 37 H 1.084443 2.133343 3.385661 3.872656 3.401457 38 H 2.147125 1.083889 2.156949 3.407474 3.872560 39 H 3.872435 3.407612 2.156391 1.083987 2.147775 40 H 3.395093 3.872221 3.390939 2.142617 1.083539 41 H 8.249129 9.037132 8.659082 7.395596 6.420339 42 H 11.903114 12.894784 12.725411 11.531342 10.419389 43 H 11.024911 12.179865 12.284422 11.250961 9.995342 44 H 7.005094 8.155487 8.468791 7.709184 6.484431 45 H 5.348175 6.434014 6.722342 6.013388 4.838727 46 H 6.463766 7.451839 7.325075 6.167595 4.936021 47 H 6.814712 7.973353 8.120610 7.151894 5.835840 48 H 7.845528 8.948523 8.942682 7.830610 6.548021 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824880 2.428752 1.385025 0.000000 30 C 2.442892 2.786026 2.381061 1.390394 0.000000 31 C 1.394831 2.378990 2.720757 2.393894 1.384244 32 H 5.568664 5.505794 6.289166 7.057926 7.108193 33 H 3.043173 3.528297 3.904217 3.893035 3.448143 34 H 3.197010 3.608732 4.993230 5.876814 5.635271 35 H 2.757258 4.038454 4.996937 5.053765 4.098064 36 H 7.297979 8.317896 9.606184 10.030991 9.208591 37 H 8.314075 9.129595 10.498149 11.137945 10.487408 38 H 10.022884 10.609097 11.993496 12.817041 12.345038 39 H 8.128217 8.173472 9.461954 10.591772 10.564204 40 H 5.890701 6.131914 7.476307 8.481347 8.314265 41 H 2.145782 1.081630 2.146197 3.402921 3.867551 42 H 3.907852 3.404514 2.147308 1.083162 2.162455 43 H 3.409951 3.868941 3.377687 2.162441 1.083413 44 H 2.749464 3.989453 4.924560 4.983011 4.054524 45 H 3.461356 4.470546 5.691388 6.121491 5.429699 46 H 3.331776 3.676584 4.769383 5.475751 5.248965 47 H 4.010669 4.741881 5.665874 5.990107 5.427188 48 H 2.668926 3.204165 3.955367 4.270925 3.877350 31 32 33 34 35 31 C 0.000000 32 H 6.411655 0.000000 33 H 2.987302 4.162023 0.000000 34 H 4.435255 5.003217 4.922475 0.000000 35 H 2.822767 7.125044 4.725415 3.495801 0.000000 36 H 7.845547 8.823651 8.546435 5.244129 5.211654 37 H 9.108665 8.414306 9.234698 5.635532 6.808717 38 H 10.997687 9.129061 10.845560 7.009492 8.930431 39 H 9.418056 7.357507 9.430883 4.990086 8.070616 40 H 7.117306 6.471612 7.530529 2.742104 5.620933 41 H 3.366896 5.163701 4.106586 3.168281 4.520972 42 H 3.386791 7.818749 4.655471 6.930089 6.061166 43 H 2.135445 7.901297 3.969796 6.556902 4.570850 44 H 2.817684 5.160234 2.702839 3.630697 2.565702 45 H 4.112229 4.600873 3.799598 2.536180 3.067803 46 H 4.259566 7.382915 6.172156 2.656063 3.061285 47 H 4.434626 8.582143 6.759811 3.898289 2.513949 48 H 3.078797 7.834905 5.639110 3.749791 2.474055 36 37 38 39 40 36 H 0.000000 37 H 2.329974 0.000000 38 H 4.724138 2.457709 0.000000 39 H 6.294360 4.956595 4.302210 0.000000 40 H 4.750721 4.297574 4.956091 2.472478 0.000000 41 H 8.221878 8.802467 10.078125 7.332417 5.449852 42 H 11.094749 12.220991 13.888632 11.570768 9.503348 43 H 9.717566 11.129760 13.091444 11.525406 9.232329 44 H 5.992807 7.015269 8.956108 8.228508 6.058975 45 H 4.838583 5.460866 7.250679 6.582810 4.539313 46 H 5.816151 6.899537 8.477917 6.390927 4.051832 47 H 5.389408 7.001957 8.905354 7.566144 5.169822 48 H 6.712282 8.125914 9.938511 8.093301 5.707250 41 42 43 44 45 41 H 0.000000 42 H 4.287681 0.000000 43 H 4.950548 2.519192 0.000000 44 H 4.472273 5.979949 4.534281 0.000000 45 H 4.540244 7.176718 6.085378 1.772341 0.000000 46 H 3.515533 6.435678 6.083896 4.762146 4.409160 47 H 4.910157 6.909614 6.008293 4.910369 4.851211 48 H 3.561647 5.172202 4.576271 4.425146 4.754852 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774336 1.771383 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320324 0.0729940 0.0654927 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2139411011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1714906850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000615 -0.000231 0.000349 Rot= 1.000000 0.000000 -0.000014 -0.000017 Ang= 0.00 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 6.55D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2997 2529. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2208 1155. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438221 A.U. after 11 cycles NFock= 11 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 0.000011865 0.000026974 0.000027735 2 9 0.000000253 0.000000990 0.000001786 3 9 -0.000001789 0.000000969 0.000000676 4 8 -0.000011610 -0.000016097 -0.000000273 5 7 0.000018739 -0.000032769 -0.000030551 6 7 -0.000002722 0.000005369 0.000007856 7 7 -0.000000736 0.000000800 0.000002291 8 7 0.000010762 0.000017530 0.000009270 9 7 -0.015240325 0.008880621 -0.013705380 10 6 0.000000629 0.000000366 0.000001721 11 6 -0.000005506 0.000014498 0.000012057 12 6 -0.000000552 0.000018244 0.000008933 13 6 0.000001321 0.000030961 0.000008636 14 6 0.000004883 0.000040021 0.000005708 15 6 0.000010968 0.000000427 0.000000239 16 6 -0.000000589 -0.000062235 -0.000015715 17 6 -0.000014446 -0.000009205 -0.000002419 18 6 0.000014965 0.000006795 -0.000004265 19 6 0.014943811 -0.008710759 0.013435049 20 6 -0.000036454 0.000008807 -0.000027137 21 6 0.000042319 0.000001856 0.000072388 22 6 -0.000183444 0.000082521 0.000088796 23 6 0.000340546 -0.000203651 0.000309484 24 6 0.000050762 0.000014207 -0.000218573 25 6 0.000056799 -0.000054652 0.000015736 26 6 -0.000012708 -0.000030704 -0.000011963 27 6 0.000005987 0.000011614 0.000004484 28 6 0.000002122 0.000003194 0.000000720 29 6 -0.000001884 -0.000000577 -0.000000119 30 6 0.000004602 0.000009035 0.000003945 31 6 -0.000005124 -0.000007224 -0.000002824 32 1 0.000001963 -0.000002549 -0.000001064 33 1 0.000004477 -0.000006127 -0.000005279 34 1 0.000006826 0.000007876 -0.000001274 35 1 -0.000011735 -0.000013816 0.000002341 36 1 -0.000003768 -0.000012716 -0.000002631 37 1 0.000007489 -0.000007573 0.000005134 38 1 0.000001893 0.000001547 -0.000007098 39 1 -0.000013001 -0.000011867 -0.000001414 40 1 0.000002749 -0.000010050 0.000004198 41 1 0.000000508 0.000001795 0.000000176 42 1 0.000000581 0.000003362 0.000001436 43 1 -0.000001421 -0.000000664 0.000000101 44 1 -0.000000977 0.000000134 0.000005404 45 1 0.000004851 -0.000001461 0.000000571 46 1 -0.000001506 0.000000914 -0.000000360 47 1 -0.000001433 0.000001316 -0.000000026 48 1 -0.000000941 0.000001952 0.000001495 ------------------------------------------------------------------- Cartesian Forces: Max 0.015240325 RMS 0.002607481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022337591 RMS 0.001385714 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312256 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27643 0.00001 0.00000 0.00002 0.00002 3.27645 R2 3.24701 -0.00002 0.00000 -0.00004 -0.00004 3.24697 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84016 -0.00001 0.00000 -0.00001 -0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46163 -0.00001 0.00000 -0.00002 -0.00002 2.46161 R14 2.60715 -0.00001 0.00000 -0.00002 -0.00002 2.60714 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95537 0.00000 0.00000 0.00001 0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90171 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 0.00000 0.00000 0.00000 0.00000 2.58137 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78696 -0.00003 0.00000 -0.00007 -0.00007 2.78688 R32 2.71320 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64586 0.00006 0.00000 0.00013 0.00013 2.64599 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61836 -0.00008 0.00000 -0.00017 -0.00017 2.61819 R36 2.04930 -0.00001 0.00000 -0.00001 -0.00001 2.04929 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64355 0.00016 0.00000 0.00035 0.00035 2.64390 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04759 0.00000 0.00000 -0.00001 -0.00001 2.04758 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56306 0.00000 0.00000 0.00001 0.00001 1.56307 A2 1.86177 0.00001 0.00000 0.00001 0.00001 1.86178 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25687 0.00000 0.00000 0.00000 0.00000 2.25687 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95817 -0.00001 0.00000 -0.00003 -0.00003 1.95815 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A17 1.85921 0.00000 0.00000 0.00000 0.00000 1.85921 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A22 1.92949 0.00000 0.00000 0.00000 0.00000 1.92950 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90800 0.00000 0.00000 0.00000 0.00000 1.90799 A26 1.92717 0.00000 0.00000 0.00000 0.00000 1.92717 A27 1.94386 0.00000 0.00000 0.00000 0.00000 1.94385 A28 1.92707 0.00001 0.00000 0.00001 0.00001 1.92709 A29 1.88460 0.00000 0.00000 0.00000 0.00000 1.88460 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91481 A31 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A32 1.88972 0.00000 0.00000 -0.00001 -0.00001 1.88971 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14498 -0.00001 0.00000 -0.00001 -0.00001 2.14496 A41 2.15352 0.00001 0.00000 0.00001 0.00001 2.15353 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-3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022338 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032926 0.000006 NO RMS Displacement 0.003123 0.000004 NO Predicted change in Energy=-6.445123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994140 7.921444 6.673464 2 9 0 -2.010205 10.815412 2.839567 3 9 0 2.399653 9.470821 -0.009633 4 8 0 1.072611 8.392421 4.463201 5 7 0 1.122691 11.162797 5.087360 6 7 0 2.150186 10.896697 5.925201 7 7 0 2.717049 12.531890 4.469362 8 7 0 -0.510232 7.360682 6.486540 9 7 0 3.778530 4.298393 11.974154 10 6 0 3.077307 11.742335 5.515755 11 6 0 1.481232 12.132756 4.227907 12 6 0 -0.102407 10.394787 5.143711 13 6 0 -0.064772 9.168635 4.190364 14 6 0 -1.365415 8.319176 4.370885 15 6 0 -1.375143 7.104197 3.431980 16 6 0 -1.498263 7.858700 5.799072 17 6 0 -2.210169 7.231424 8.037849 18 6 0 -0.890609 7.007447 7.764796 19 6 0 2.999012 4.752996 11.272997 20 6 0 0.110592 6.432139 8.682141 21 6 0 -0.115041 6.388053 10.063335 22 6 0 0.826284 5.835256 10.916505 23 6 0 2.019132 5.323307 10.392928 24 6 0 2.260433 5.370213 9.015600 25 6 0 1.309579 5.921662 8.171159 26 6 0 0.058586 9.653670 2.748528 27 6 0 1.181719 9.326274 1.991078 28 6 0 1.304130 9.801459 0.695507 29 6 0 0.342869 10.603803 0.103464 30 6 0 -0.783321 10.936715 0.847817 31 6 0 -0.903982 10.460591 2.141988 32 1 0 4.045682 11.795888 5.992622 33 1 0 0.819276 12.512317 3.462904 34 1 0 0.912982 7.953641 5.317724 35 1 0 -2.220182 8.957273 4.135878 36 1 0 -2.759215 7.015698 8.942202 37 1 0 -1.024609 6.803306 10.483159 38 1 0 0.646007 5.806421 11.984900 39 1 0 3.185823 4.974476 8.613038 40 1 0 1.490625 5.954260 7.103355 41 1 0 1.955862 8.705938 2.422134 42 1 0 0.473538 10.958088 -0.911745 43 1 0 -1.567244 11.561258 0.436485 44 1 0 -0.941117 11.046851 4.897758 45 1 0 -0.210894 10.059212 6.175466 46 1 0 -0.494818 6.483509 3.611386 47 1 0 -2.270850 6.501709 3.599590 48 1 0 -1.368124 7.427014 2.388520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903259 0.000000 3 F 8.726819 5.419660 0.000000 4 O 4.652477 4.243917 4.788552 0.000000 5 N 5.474522 3.871471 5.520213 2.840258 0.000000 6 N 5.989667 5.180405 6.108814 3.093543 1.352232 7 N 7.663678 5.286725 5.434362 4.454146 2.190506 8 N 2.553271 5.242661 7.424310 2.768353 4.368091 9 N 9.332356 12.626230 13.125032 8.972039 10.079755 10 C 7.266497 5.822710 6.012396 4.043340 2.083246 11 C 6.613989 3.981585 5.087842 3.769939 1.344631 12 C 4.101181 3.020878 5.802670 2.419345 1.447024 13 C 4.037632 2.884655 4.879004 1.403777 2.488242 14 C 2.848299 2.998646 5.889904 2.440873 3.845801 15 C 3.714332 3.811479 5.629804 2.952022 5.044966 16 C 1.733823 4.214606 7.178701 2.945981 4.277031 17 C 1.718221 6.317206 9.540824 4.990257 5.938773 18 C 2.539928 6.325502 8.794077 4.083248 5.337506 19 C 8.192230 11.531171 12.243972 7.958000 9.103199 20 C 3.986498 7.605691 9.487904 4.750541 6.027098 21 C 4.704437 8.681934 10.830135 6.065436 7.006460 22 C 6.078751 9.903764 11.622104 6.945854 7.902498 23 C 6.761481 10.171138 11.205354 6.743666 7.940548 24 C 6.293243 9.275340 9.914091 5.591869 7.090807 25 C 4.976365 7.962137 8.983883 4.462035 6.083933 26 C 5.265441 2.374411 3.622359 2.357774 2.979919 27 C 6.429315 3.622961 2.346721 2.644878 3.600453 28 C 7.599049 4.075525 1.344141 4.029206 4.601579 29 C 7.841912 3.614968 2.350916 4.942676 5.075413 30 C 6.922265 2.342440 3.607685 4.794676 4.653785 31 C 5.599135 1.355081 4.064864 3.684058 3.643585 32 H 8.064364 6.897598 6.643976 4.770940 3.124769 33 H 6.776869 3.357678 4.879222 4.247154 2.133570 34 H 4.135779 4.782888 5.735221 0.973765 3.224240 35 H 2.848034 2.275345 6.228312 3.356886 4.116364 36 H 2.454126 7.227793 10.619647 6.053074 6.864942 37 H 4.432049 8.688665 11.355170 6.569894 7.261591 38 H 6.777561 10.760231 12.663803 7.965258 8.746087 39 H 7.116074 9.718447 9.756312 5.776604 7.415000 40 H 4.916069 7.352993 7.986685 3.617980 5.597184 41 H 6.572043 4.511520 2.587564 2.245969 3.719376 42 H 8.875888 4.501297 2.595320 5.985948 6.037595 43 H 7.360991 2.554859 4.506132 5.764096 5.387500 44 H 4.139590 2.330808 6.142239 3.360050 2.075740 45 H 3.544646 3.864917 6.739184 2.712458 2.044583 46 H 4.206018 4.653760 5.514868 2.612732 5.166291 47 H 3.462296 4.387893 6.607247 3.936921 5.954437 48 H 4.609679 3.478067 4.911663 3.345669 5.238699 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460530 6.420728 0.000000 9 N 9.098294 11.191028 7.608220 0.000000 10 C 1.319964 1.359456 5.745585 9.880026 0.000000 11 C 2.203667 1.320928 5.642698 11.254295 2.087687 12 C 2.436558 3.601568 3.342948 9.943975 3.473455 13 C 3.301802 4.373540 2.956274 9.953774 4.272383 14 C 4.628062 5.867126 2.475085 10.021805 5.724205 15 C 5.746925 6.876194 3.184994 10.363475 6.758605 16 C 4.749370 6.432394 1.302628 8.868594 6.008223 17 C 6.075376 8.068861 2.305006 7.743493 7.393692 18 C 5.268473 7.375266 1.379638 6.845329 6.574322 19 C 8.189291 10.338285 6.482669 1.142774 9.055541 20 C 5.629648 7.857995 2.463388 5.370660 6.857520 21 C 6.525587 8.778382 3.727687 4.814333 7.716211 22 C 7.230768 9.486071 4.872144 3.492324 8.314372 23 C 7.144259 9.356249 5.080202 2.578023 8.130835 24 C 6.332831 8.495080 4.246728 3.493774 7.315746 25 C 5.522854 7.705802 2.867130 4.815962 6.637490 26 C 4.001394 4.279351 4.422000 11.297307 4.597036 27 C 4.345283 4.333025 5.189936 11.475401 4.674821 28 C 5.409718 4.867605 6.541052 12.791179 5.490532 29 C 6.102852 5.330602 7.210359 13.873545 6.169789 30 C 5.864034 5.283253 6.682648 13.735836 6.110902 31 C 4.881683 4.776904 5.351599 12.512798 5.373624 32 H 2.099047 2.151112 6.377411 9.594922 1.080750 33 H 3.231788 2.148228 6.119584 12.192912 3.147344 34 H 3.249812 4.993470 1.934753 8.116666 4.367805 35 H 5.105208 6.104535 3.316420 10.914590 6.141988 36 H 6.947422 8.967950 3.347718 7.701856 8.255097 37 H 6.900011 9.109469 4.067950 5.618523 8.117563 38 H 8.055645 10.295846 5.829629 3.476631 9.110221 39 H 6.585568 8.631587 4.886389 3.479295 7.443712 40 H 5.123549 7.190775 2.522283 5.630372 6.208047 41 H 4.136262 4.405503 4.940721 10.676594 4.477481 42 H 7.039797 6.038750 8.285152 14.876858 6.979069 43 H 6.662352 5.963338 7.440785 14.643918 6.885029 44 H 3.261033 3.971277 4.037045 10.857815 4.124725 45 H 2.517679 4.194970 2.732844 9.095457 3.752384 46 H 5.641455 6.901821 3.006024 9.642206 6.636411 47 H 6.653566 7.873927 3.488852 10.563282 7.729077 48 H 6.076621 6.861363 4.187380 11.320809 6.939990 11 12 13 14 15 11 C 0.000000 12 C 2.523321 0.000000 13 C 3.343284 1.553620 0.000000 14 C 4.761012 2.549629 1.563918 0.000000 15 C 5.837703 3.921461 2.560102 1.535516 0.000000 16 C 5.441830 2.968106 2.521661 1.506455 2.487480 17 C 7.222545 4.777610 4.812344 3.917071 4.682679 18 C 6.663633 4.354930 4.257852 3.669429 4.360897 19 C 10.314931 8.889137 8.890913 8.910950 9.281321 20 C 7.363144 5.316806 5.262625 4.932184 5.497568 21 C 8.342777 6.344823 6.498150 6.139761 6.787900 22 C 9.210038 7.414643 7.559522 7.336113 7.904087 23 C 9.201381 7.600994 7.589533 7.529635 7.946538 24 C 8.322328 6.769112 6.566391 6.589123 6.884833 25 C 7.359102 5.582830 5.317745 5.229317 5.573682 26 C 3.218439 2.512384 1.526226 2.537852 3.003747 27 C 3.601313 3.567884 2.532874 3.628446 3.681218 28 C 4.236054 4.702861 3.806361 4.778288 4.684230 29 C 4.543633 5.064193 4.350704 5.133092 5.126190 30 C 4.240722 4.383154 3.849031 4.427454 4.660080 31 C 3.582798 3.107603 2.563058 3.125150 3.626493 32 H 3.131150 4.459863 5.200618 6.633064 7.612765 33 H 1.080501 2.856317 3.534253 4.814533 5.836453 34 H 4.356100 2.649620 1.924358 2.494236 3.084331 35 H 4.877769 2.750844 2.166433 1.092254 2.154866 36 H 8.148021 5.736323 5.871552 4.953653 5.682080 37 H 8.591301 6.500684 6.790827 6.306656 7.066295 38 H 10.044454 8.271341 8.518479 8.266377 8.883788 39 H 8.565977 7.226925 6.907777 7.063756 7.223675 40 H 6.814844 5.108447 4.608361 4.606104 4.797288 41 H 3.902457 3.807317 2.724644 3.870154 3.831573 42 H 5.367617 6.108811 5.433547 6.184802 6.094099 43 H 4.898439 5.066003 4.698263 5.102091 5.373573 44 H 2.737821 1.090466 2.189995 2.810308 4.228640 45 H 3.309963 1.090365 2.180621 2.759920 4.196939 46 H 6.016549 4.219017 2.780298 2.168975 1.091976 47 H 6.795704 4.716197 3.511166 2.172072 1.092418 48 H 5.800533 4.242735 2.824644 2.173875 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431544 0.000000 18 C 2.226644 1.366002 0.000000 19 C 7.735292 6.613951 5.702559 0.000000 20 C 3.596606 2.537695 1.474756 4.227887 0.000000 21 C 4.718055 3.033715 2.503685 3.719412 1.400197 22 C 5.973773 4.410894 3.775582 2.453390 2.420923 23 C 6.316946 5.203296 4.267318 1.435249 2.792638 24 C 5.537726 4.940281 3.764852 2.454037 2.420888 25 C 4.154863 3.757908 2.486943 3.720399 1.399736 26 C 3.866719 6.244313 5.750340 10.263006 6.751942 27 C 4.882305 7.242703 6.557997 10.505782 7.368423 28 C 6.137923 8.536121 7.911904 11.842419 8.750038 29 C 6.585235 8.991408 8.552851 12.885865 9.542035 30 C 5.873691 8.213504 7.955832 12.697590 9.081130 31 C 4.527392 6.847980 6.598512 11.453617 7.747993 32 H 6.802518 8.009554 7.101883 8.864548 7.175531 33 H 5.699546 7.615477 7.192605 11.223006 8.044329 34 H 2.460653 4.204134 3.183769 7.075375 3.778637 35 H 2.119963 4.266619 4.328814 9.790526 5.698887 36 H 3.489973 1.079742 2.208629 6.611325 2.940062 37 H 4.824818 2.751068 2.729309 4.584446 2.161043 38 H 6.861064 5.076178 4.648971 2.674536 3.403881 39 H 6.178820 5.877192 4.633550 2.675693 3.403910 40 H 3.776440 4.024959 2.686444 4.593929 2.150680 41 H 4.904335 7.146065 6.287392 9.749445 6.911068 42 H 7.650443 10.059102 9.630723 13.905003 10.614075 43 H 6.516981 8.771634 8.654431 13.587977 9.854635 44 H 3.359626 5.101779 4.953710 9.786772 6.059968 45 H 2.577062 3.932170 3.507315 8.027718 4.420682 46 H 2.772007 4.805766 4.204994 8.596616 5.107027 47 H 2.697413 4.498257 4.416987 9.471569 5.613237 48 H 3.440227 5.715087 5.413724 10.254569 6.541104 21 22 23 24 25 21 C 0.000000 22 C 1.385488 0.000000 23 C 2.407698 1.399682 0.000000 24 C 2.788660 2.426208 1.399093 0.000000 25 C 2.414000 2.788900 2.407853 1.386110 0.000000 26 C 8.012540 9.049060 9.001813 7.903943 6.700581 27 C 8.687697 9.590453 9.344309 8.133754 7.056992 28 C 10.070828 10.973964 10.705375 9.474935 8.422483 29 C 10.825030 11.827704 11.686170 10.511598 9.377882 30 C 10.298675 11.401499 11.422488 10.342294 9.119338 31 C 8.941798 10.068748 10.149597 9.119869 7.864645 32 H 7.945251 8.374860 8.084795 7.322213 6.836579 33 H 9.052361 10.006965 10.057174 9.160732 8.114480 34 H 5.101835 5.986770 5.822364 4.707867 3.525382 35 H 6.794649 8.062558 8.386189 7.533564 6.160977 36 H 2.939819 4.259944 5.272703 5.282980 4.283283 37 H 1.084435 2.133240 3.385690 3.872852 3.401628 38 H 2.147068 1.083881 2.157138 3.407842 3.872754 39 H 3.872630 3.407979 2.156585 1.083979 2.147722 40 H 3.395264 3.872418 3.390975 2.142521 1.083533 41 H 8.249193 9.037206 8.659085 7.395513 6.420370 42 H 11.903110 12.894779 12.725378 11.531240 10.419390 43 H 11.024844 12.179774 12.284335 11.250838 9.995316 44 H 7.004997 8.155350 8.468703 7.709135 6.484470 45 H 5.348096 6.433894 6.722262 6.013362 4.838796 46 H 6.463822 7.451866 7.324980 6.167363 4.935894 47 H 6.814722 7.973308 8.120470 7.151641 5.835681 48 H 7.845537 8.948500 8.942575 7.830393 6.547908 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824878 2.428752 1.385025 0.000000 30 C 2.442891 2.786027 2.381062 1.390393 0.000000 31 C 1.394830 2.378991 2.720757 2.393893 1.384244 32 H 5.568679 5.505782 6.289140 7.057909 7.108197 33 H 3.043164 3.528245 3.904142 3.892972 3.448119 34 H 3.197008 3.608728 4.993227 5.876810 5.635268 35 H 2.757261 4.038472 4.996956 5.053776 4.098061 36 H 7.297979 8.317924 9.606207 10.030988 9.208561 37 H 8.313988 9.129550 10.498098 11.137856 10.487283 38 H 10.022821 10.609092 11.993491 12.816992 12.344938 39 H 8.128157 8.173429 9.461914 10.591721 10.564140 40 H 5.890746 6.131989 7.476378 8.481396 8.314292 41 H 2.145783 1.081630 2.146197 3.402921 3.867552 42 H 3.907850 3.404514 2.147308 1.083162 2.162454 43 H 3.409950 3.868942 3.377688 2.162441 1.083413 44 H 2.749463 3.989437 4.924535 4.982987 4.054510 45 H 3.461356 4.470534 5.691368 6.121473 5.429689 46 H 3.331771 3.676614 4.769418 5.475770 5.248961 47 H 4.010665 4.741910 5.665909 5.990125 5.427179 48 H 2.668915 3.204192 3.955404 4.270945 3.877339 31 32 33 34 35 31 C 0.000000 32 H 6.411675 0.000000 33 H 2.987309 4.162023 0.000000 34 H 4.435252 5.003215 4.922465 0.000000 35 H 2.822755 7.125046 4.725414 3.495819 0.000000 36 H 7.845514 8.823654 8.546410 5.244197 5.211624 37 H 9.108536 8.414194 9.234538 5.635534 6.808593 38 H 10.997576 9.129014 10.845435 7.009498 8.930288 39 H 9.417986 7.357826 9.430984 4.990022 8.070472 40 H 7.117326 6.471991 7.530717 2.742203 5.620862 41 H 3.366897 5.163674 4.106525 3.168279 4.520998 42 H 3.386790 7.818721 4.655396 6.930086 6.061178 43 H 2.135445 7.901307 3.969787 6.556898 4.570840 44 H 2.817685 5.160228 2.702846 3.630702 2.565698 45 H 4.112228 4.600860 3.799600 2.536187 3.067805 46 H 4.259546 7.382940 6.172148 2.656083 3.061287 47 H 4.434601 8.582163 6.759806 3.898317 2.513954 48 H 3.078766 7.834917 5.639090 3.749803 2.474056 36 37 38 39 40 36 H 0.000000 37 H 2.329918 0.000000 38 H 4.723971 2.457634 0.000000 39 H 6.294316 4.956784 4.302586 0.000000 40 H 4.750700 4.297714 4.956280 2.472411 0.000000 41 H 8.221930 8.802461 10.078164 7.332387 5.449955 42 H 11.094746 12.220903 13.888587 11.570721 9.503399 43 H 9.717517 11.129610 13.091314 11.525336 9.232343 44 H 5.992762 7.015080 8.955928 8.228528 6.059085 45 H 4.838569 5.460703 7.250520 6.582855 4.539469 46 H 5.816212 6.899580 8.477952 6.390683 4.051659 47 H 5.389452 7.001971 8.905330 7.565870 5.169600 48 H 6.712307 8.125897 9.938489 8.093084 5.707112 41 42 43 44 45 41 H 0.000000 42 H 4.287681 0.000000 43 H 4.950548 2.519192 0.000000 44 H 4.472256 5.979920 4.534270 0.000000 45 H 4.540228 7.176696 6.085370 1.772341 0.000000 46 H 3.515585 6.435703 6.083883 4.762145 4.409169 47 H 4.910206 6.909640 6.008272 4.910371 4.851225 48 H 3.561693 5.172229 4.576250 4.425136 4.754851 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774336 1.771382 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321790 0.0730460 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 3127.0948048279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0523443061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000440 0.000269 -0.000403 Rot= 1.000000 -0.000002 0.000017 0.000014 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3651 3581. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2207 1155. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390266 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002672 0.000051041 -0.000018148 2 9 0.000000861 0.000002588 -0.000000358 3 9 0.000001193 0.000000151 -0.000001706 4 8 -0.000006757 -0.000008640 -0.000010328 5 7 0.000020665 -0.000030014 -0.000030505 6 7 -0.000003584 0.000006750 0.000006010 7 7 0.000002748 0.000002380 0.000002391 8 7 -0.000002190 0.000033043 0.000007361 9 7 0.029602511 -0.017255926 0.026613124 10 6 0.000000815 0.000001207 0.000000758 11 6 -0.000006632 0.000011153 0.000014128 12 6 -0.000003227 0.000014961 0.000009363 13 6 -0.000003620 0.000024229 0.000010174 14 6 0.000005421 0.000034637 0.000009310 15 6 0.000012274 0.000005998 -0.000002519 16 6 -0.000037005 -0.000046368 -0.000027504 17 6 0.000014068 -0.000020856 -0.000007361 18 6 -0.000022532 0.000005937 0.000009105 19 6 -0.029024123 0.016915987 -0.026097044 20 6 0.000060213 -0.000038544 0.000054336 21 6 -0.000045721 0.000072720 -0.000130930 22 6 0.000365489 -0.000152706 -0.000172956 23 6 -0.000666481 0.000385796 -0.000605099 24 6 -0.000083555 0.000001175 0.000425334 25 6 -0.000139623 0.000038888 -0.000041527 26 6 -0.000010240 -0.000029463 -0.000009508 27 6 0.000005455 0.000012976 0.000003486 28 6 -0.000001257 0.000004064 0.000002225 29 6 -0.000000717 -0.000000854 -0.000000734 30 6 0.000003536 0.000009150 0.000004069 31 6 -0.000005344 -0.000007263 -0.000002253 32 1 0.000002159 -0.000002454 -0.000001067 33 1 0.000004232 -0.000006257 -0.000005200 34 1 -0.000003149 -0.000000647 0.000012275 35 1 -0.000011293 -0.000014127 0.000000773 36 1 0.000002150 -0.000013902 -0.000006262 37 1 -0.000017780 0.000007285 -0.000012898 38 1 0.000001015 -0.000000655 0.000012713 39 1 0.000005921 -0.000018385 -0.000005637 40 1 -0.000017240 0.000001341 -0.000013464 41 1 -0.000000149 0.000001550 0.000000912 42 1 0.000000584 0.000003312 0.000001195 43 1 -0.000001422 -0.000000536 -0.000000009 44 1 -0.000000791 0.000000387 0.000005356 45 1 0.000003937 -0.000003862 -0.000000637 46 1 -0.000001324 0.000000633 0.000000072 47 1 -0.000001602 0.000002002 0.000001251 48 1 -0.000000564 0.000000119 -0.000002065 ------------------------------------------------------------------- Cartesian Forces: Max 0.029602511 RMS 0.005064410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043385876 RMS 0.002691418 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312160 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27645 -0.00002 0.00000 -0.00002 -0.00002 3.27643 R2 3.24697 0.00004 0.00000 0.00004 0.00004 3.24701 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84015 0.00001 0.00000 0.00001 0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46161 0.00002 0.00000 0.00002 0.00002 2.46163 R14 2.60714 0.00001 0.00000 0.00001 0.00001 2.60715 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95538 -0.00001 0.00000 -0.00001 -0.00001 2.95537 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90171 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 0.00000 0.00000 0.00000 0.00000 2.58137 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00006 0.00000 0.00007 0.00007 2.78695 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71320 R33 2.64599 -0.00012 0.00000 -0.00013 -0.00013 2.64586 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61819 0.00015 0.00000 0.00017 0.00017 2.61836 R36 2.04929 0.00001 0.00000 0.00002 0.00002 2.04930 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64390 -0.00030 0.00000 -0.00035 -0.00035 2.64355 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04758 0.00001 0.00000 0.00001 0.00001 2.04759 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86178 -0.00001 0.00000 -0.00001 -0.00001 1.86178 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91279 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25687 0.00000 0.00000 0.00000 0.00000 2.25687 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95815 0.00002 0.00000 0.00003 0.00003 1.95817 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A17 1.85921 0.00000 0.00000 0.00000 0.00000 1.85921 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A22 1.92950 -0.00001 0.00000 -0.00001 -0.00001 1.92949 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90799 0.00000 0.00000 0.00000 0.00000 1.90799 A26 1.92717 0.00001 0.00000 0.00001 0.00001 1.92718 A27 1.94385 0.00000 0.00000 0.00000 0.00000 1.94386 A28 1.92709 -0.00001 0.00000 -0.00002 -0.00002 1.92707 A29 1.88460 0.00001 0.00000 0.00001 0.00001 1.88461 A30 1.91481 0.00001 0.00000 0.00001 0.00001 1.91482 A31 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A32 1.88971 0.00000 0.00000 0.00000 0.00000 1.88972 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14496 0.00001 0.00000 0.00002 0.00002 2.14498 A41 2.15353 -0.00001 0.00000 -0.00001 -0.00001 2.15352 A42 1.92610 0.00002 0.00000 0.00002 0.00002 1.92612 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10982 A44 2.24705 -0.00001 0.00000 -0.00001 -0.00001 2.24703 A45 1.99276 -0.00003 0.00000 -0.00003 -0.00003 1.99273 A46 2.08177 0.00001 0.00000 0.00001 0.00001 2.08178 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20863 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09061 0.00004 0.00000 0.00005 0.00005 2.09066 A50 2.07905 -0.00009 0.00000 -0.00010 -0.00010 2.07895 A51 2.10658 -0.00001 0.00000 -0.00001 -0.00001 2.10656 A52 2.10016 -0.00001 0.00000 -0.00002 -0.00002 2.10014 A53 2.07630 0.00003 0.00000 0.00003 0.00003 2.07633 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09519 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09349 0.00003 0.00000 0.00003 0.00003 2.09352 A59 2.09783 -0.00007 0.00000 -0.00008 -0.00008 2.09774 A60 2.08836 0.00009 0.00000 0.00011 0.00011 2.08847 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09502 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10633 -0.00001 0.00000 -0.00001 -0.00001 2.10631 A64 2.08508 -0.00001 0.00000 -0.00001 -0.00001 2.08506 A65 2.09177 0.00002 0.00000 0.00003 0.00003 2.09179 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14103 0.00002 0.00000 0.00002 0.00002 3.14105 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14235 D1 0.00038 0.00000 0.00000 -0.00001 -0.00001 0.00037 D2 3.12649 0.00002 0.00000 0.00002 0.00002 3.12651 D3 0.00787 0.00000 0.00000 0.00000 0.00000 0.00788 D4 -3.11353 0.00001 0.00000 0.00001 0.00001 -3.11352 D5 1.25114 0.00000 0.00000 0.00000 0.00000 1.25113 D6 -0.86314 0.00000 0.00000 0.00000 0.00000 -0.86314 D7 -2.96339 -0.00001 0.00000 -0.00001 -0.00001 -2.96340 D8 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D9 3.08500 0.00001 0.00000 0.00001 0.00001 3.08501 D10 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00678 D11 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D12 -3.07951 -0.00001 0.00000 -0.00001 -0.00001 -3.07952 D13 0.06909 -0.00001 0.00000 -0.00001 -0.00001 0.06908 D14 -1.58807 -0.00001 0.00000 -0.00001 -0.00001 -1.58808 D15 2.55342 -0.00001 0.00000 -0.00001 -0.00001 2.55341 D16 0.50919 -0.00001 0.00000 -0.00001 -0.00001 0.50918 D17 1.47784 0.00000 0.00000 0.00000 0.00000 1.47784 D18 -0.66386 0.00000 0.00000 0.00000 0.00000 -0.66386 D19 -2.70809 0.00000 0.00000 0.00000 0.00000 -2.70808 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13191 0.00000 0.00000 0.00000 0.00000 3.13192 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13566 0.00000 0.00000 0.00000 0.00000 -3.13566 D24 0.00469 0.00000 0.00000 0.00000 0.00000 0.00469 D25 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D26 -0.00854 0.00000 0.00000 0.00000 0.00000 -0.00853 D27 -3.13456 -0.00002 0.00000 -0.00002 -0.00002 -3.13459 D28 0.01501 0.00000 0.00000 0.00000 0.00000 0.01501 D29 -3.13639 0.00000 0.00000 0.00001 0.00001 -3.13638 D30 0.94552 0.00000 0.00000 0.00000 0.00000 0.94552 D31 3.06835 0.00000 0.00000 0.00000 0.00000 3.06835 D32 -1.09887 0.00000 0.00000 0.00000 0.00000 -1.09887 D33 3.07076 0.00000 0.00000 0.00000 0.00000 3.07076 D34 -1.08959 0.00000 0.00000 0.00000 0.00000 -1.08960 D35 1.02636 0.00000 0.00000 0.00000 0.00000 1.02637 D36 -1.11717 0.00000 0.00000 0.00000 0.00000 -1.11716 D37 1.00567 0.00000 0.00000 0.00000 0.00000 1.00566 D38 3.12162 0.00000 0.00000 0.00000 0.00000 3.12163 D39 -1.03987 -0.00001 0.00000 -0.00001 -0.00001 -1.03988 D40 1.09202 0.00000 0.00000 0.00000 0.00000 1.09202 D41 -3.12823 -0.00001 0.00000 -0.00001 -0.00001 -3.12824 D42 3.12963 0.00000 0.00000 0.00000 0.00000 3.12963 D43 -1.02166 0.00000 0.00000 0.00000 0.00000 -1.02166 D44 1.04127 0.00000 0.00000 0.00000 0.00000 1.04126 D45 1.02525 0.00000 0.00000 0.00000 0.00000 1.02525 D46 -3.12604 0.00000 0.00000 0.00000 0.00000 -3.12604 D47 -1.06311 0.00000 0.00000 0.00000 0.00000 -1.06311 D48 -0.02841 -0.00002 0.00000 -0.00002 -0.00002 -0.02843 D49 -3.13833 -0.00001 0.00000 -0.00001 -0.00001 -3.13833 D50 2.04431 -0.00002 0.00000 -0.00002 -0.00002 2.04429 D51 -1.06560 -0.00001 0.00000 -0.00001 -0.00001 -1.06561 D52 -2.13015 -0.00001 0.00000 -0.00002 -0.00002 -2.13017 D53 1.04312 0.00000 0.00000 0.00000 0.00000 1.04312 D54 1.00569 -0.00001 0.00000 -0.00001 -0.00001 1.00568 D55 3.10253 -0.00001 0.00000 -0.00001 -0.00001 3.10252 D56 -1.08949 -0.00001 0.00000 -0.00001 -0.00001 -1.08949 D57 -1.13328 0.00001 0.00000 0.00001 0.00001 -1.13327 D58 0.96356 0.00001 0.00000 0.00001 0.00001 0.96356 D59 3.05473 0.00001 0.00000 0.00001 0.00001 3.05473 D60 3.08335 0.00000 0.00000 0.00000 0.00000 3.08335 D61 -1.10299 0.00000 0.00000 0.00000 0.00000 -1.10299 D62 0.98818 0.00000 0.00000 0.00000 0.00000 0.98818 D63 2.37470 -0.00003 0.00000 -0.00003 -0.00003 2.37467 D64 -0.78387 -0.00001 0.00000 -0.00001 -0.00001 -0.78387 D65 -1.75960 -0.00003 0.00000 -0.00004 -0.00004 -1.75963 D66 1.36502 -0.00001 0.00000 -0.00001 -0.00001 1.36501 D67 0.31490 -0.00003 0.00000 -0.00003 -0.00003 0.31487 D68 -2.84366 -0.00001 0.00000 -0.00001 -0.00001 -2.84367 D69 -0.01442 0.00000 0.00000 0.00000 0.00000 -0.01443 D70 3.13781 -0.00001 0.00000 -0.00001 -0.00001 3.13780 D71 3.10495 -0.00001 0.00000 -0.00001 -0.00001 3.10495 D72 -0.02599 -0.00001 0.00000 -0.00001 -0.00001 -0.02601 D73 2.84294 -0.00005 0.00000 -0.00006 -0.00006 2.84288 D74 -0.29690 -0.00005 0.00000 -0.00006 -0.00006 -0.29695 D75 -0.30979 -0.00005 0.00000 -0.00005 -0.00005 -0.30984 D76 2.83356 -0.00004 0.00000 -0.00005 -0.00005 2.83351 D77 3.13185 0.00001 0.00000 0.00001 0.00001 3.13186 D78 -0.02855 0.00000 0.00000 0.00000 0.00000 -0.02854 D79 -0.01149 0.00001 0.00000 0.00001 0.00001 -0.01149 D80 3.11130 0.00000 0.00000 0.00000 0.00000 3.11130 D81 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D82 -0.00016 -0.00001 0.00000 -0.00001 -0.00001 -0.00017 D83 0.00779 0.00000 0.00000 0.00000 0.00000 0.00779 D84 -3.14003 0.00000 0.00000 -0.00001 -0.00001 -3.14004 D85 0.00724 0.00000 0.00000 -0.00001 -0.00001 0.00724 D86 3.13923 0.00000 0.00000 -0.00001 -0.00001 3.13922 D87 -3.11580 0.00000 0.00000 0.00000 0.00000 -3.11580 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00657 0.00000 0.00000 0.00000 0.00000 0.00657 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14096 0.00001 0.00000 0.00001 0.00001 3.14097 D94 0.00204 0.00001 0.00000 0.00001 0.00001 0.00205 D95 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00444 D96 3.13982 0.00001 0.00000 0.00001 0.00001 3.13983 D97 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D99 3.13900 -0.00001 0.00000 -0.00001 -0.00001 3.13899 D100 0.00366 0.00000 0.00000 0.00000 0.00000 0.00366 D101 -3.10996 0.00001 0.00000 0.00001 0.00001 -3.10995 D102 0.02578 0.00001 0.00000 0.00001 0.00001 0.02579 D103 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D104 3.13739 0.00000 0.00000 0.00000 0.00000 3.13739 D105 -0.02243 -0.00001 0.00000 -0.00001 -0.00001 -0.02244 D106 3.10878 -0.00001 0.00000 -0.00001 -0.00001 3.10877 D107 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13328 D108 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00389 0.00000 0.00000 0.00000 0.00000 0.00390 D112 -3.13586 0.00000 0.00000 0.00000 0.00000 -3.13586 D113 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13992 0.00000 0.00000 0.00000 0.00000 3.13992 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14030 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D121 3.13233 0.00000 0.00000 0.00000 0.00000 3.13233 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043386 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032996 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.083268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994715 7.921928 6.672848 2 9 0 -2.010285 10.815772 2.838950 3 9 0 2.399819 9.470928 -0.009752 4 8 0 1.072201 8.392571 4.462918 5 7 0 1.122419 11.162948 5.087073 6 7 0 2.149810 10.896786 5.925022 7 7 0 2.716932 12.531938 4.469238 8 7 0 -0.510846 7.360963 6.486088 9 7 0 3.795990 4.287755 11.990565 10 6 0 3.077030 11.742363 5.515670 11 6 0 1.481113 12.132881 4.227656 12 6 0 -0.102740 10.395023 5.143306 13 6 0 -0.065097 9.168868 4.189966 14 6 0 -1.365812 8.319500 4.370365 15 6 0 -1.375536 7.104522 3.431459 16 6 0 -1.498805 7.859046 5.798545 17 6 0 -2.210854 7.231864 8.037302 18 6 0 -0.891296 7.007774 7.764343 19 6 0 2.998459 4.752904 11.273150 20 6 0 0.109847 6.432403 8.681771 21 6 0 -0.115748 6.388397 10.062903 22 6 0 0.825619 5.835510 10.916114 23 6 0 2.018291 5.323459 10.392717 24 6 0 2.259541 5.370271 9.015563 25 6 0 1.308756 5.921780 8.170942 26 6 0 0.058444 9.653897 2.748143 27 6 0 1.181643 9.326438 1.990817 28 6 0 1.304233 9.801626 0.695265 29 6 0 0.343090 10.604035 0.103118 30 6 0 -0.783165 10.937010 0.847344 31 6 0 -0.904005 10.460883 2.141497 32 1 0 4.045358 11.795855 5.992638 33 1 0 0.819262 12.512481 3.462582 34 1 0 0.912447 7.953805 5.317433 35 1 0 -2.220517 8.957649 4.135280 36 1 0 -2.759966 7.016193 8.941625 37 1 0 -1.025279 6.803761 10.482716 38 1 0 0.645329 5.806757 11.984517 39 1 0 3.184909 4.974403 8.613057 40 1 0 1.489866 5.954271 7.103140 41 1 0 1.955699 8.706054 2.421960 42 1 0 0.473899 10.958321 -0.912073 43 1 0 -1.567002 11.561605 0.435926 44 1 0 -0.941380 11.047146 4.897269 45 1 0 -0.211352 10.059458 6.175050 46 1 0 -0.495267 6.483776 3.610943 47 1 0 -2.271298 6.502093 3.598992 48 1 0 -1.368405 7.427335 2.387997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903284 0.000000 3 F 8.726828 5.419661 0.000000 4 O 4.652429 4.243924 4.788549 0.000000 5 N 5.474457 3.871489 5.520173 2.840261 0.000000 6 N 5.989587 5.180424 6.108774 3.093555 1.352232 7 N 7.663614 5.286742 5.434307 4.454160 2.190507 8 N 2.553266 5.242674 7.424275 2.768297 4.368053 9 N 9.359434 12.652268 13.146186 8.996333 10.103191 10 C 7.266420 5.822729 6.012347 4.043357 2.083247 11 C 6.613934 3.981601 5.087794 3.769945 1.344630 12 C 4.101124 3.020896 5.802651 2.419345 1.447026 13 C 4.037601 2.884665 4.879004 1.403776 2.488243 14 C 2.848300 2.998658 5.889922 2.440863 3.845798 15 C 3.714363 3.811476 5.629842 2.952015 5.044964 16 C 1.733812 4.214622 7.178701 2.945949 4.277006 17 C 1.718244 6.317237 9.540796 4.990181 5.938685 18 C 2.539963 6.325542 8.794039 4.083184 5.337443 19 C 8.192901 11.531765 12.244264 7.958448 9.103610 20 C 3.986573 7.605750 9.487844 4.750484 6.027040 21 C 4.704534 8.681959 10.829979 6.065292 7.006303 22 C 6.078931 9.903835 11.621916 6.945726 7.902367 23 C 6.761634 10.171250 11.205285 6.743667 7.940533 24 C 6.293368 9.275529 9.914201 5.592017 7.090923 25 C 4.976419 7.962244 8.983909 4.462085 6.083980 26 C 5.265434 2.374413 3.622361 2.357774 2.979911 27 C 6.429309 3.622961 2.346723 2.644876 3.600427 28 C 7.599059 4.075525 1.344143 4.029204 4.601547 29 C 7.841938 3.614967 2.350916 4.942675 5.075387 30 C 6.922294 2.342439 3.607686 4.794677 4.653773 31 C 5.599151 1.355080 4.064866 3.684060 3.643584 32 H 8.064280 6.897618 6.643927 4.770959 3.124770 33 H 6.776828 3.357689 4.879171 4.247153 2.133569 34 H 4.135708 4.782896 5.735228 0.973772 3.224244 35 H 2.848042 2.275366 6.228343 3.356881 4.116367 36 H 2.454142 7.227825 10.619617 6.052994 6.864843 37 H 4.432164 8.688707 11.355042 6.569757 7.261411 38 H 6.777736 10.760294 12.663605 7.965118 8.745921 39 H 7.116183 9.718639 9.756431 5.776769 7.415154 40 H 4.916125 7.353133 7.986746 3.618082 5.597308 41 H 6.572024 4.511521 2.587566 2.245963 3.719343 42 H 8.875921 4.501296 2.595321 5.985947 6.037566 43 H 7.361032 2.554856 4.506133 5.764098 5.387493 44 H 4.139547 2.330830 6.142225 3.360050 2.075742 45 H 3.544565 3.864936 6.739166 2.712455 2.044586 46 H 4.206041 4.653755 5.514891 2.612721 5.166287 47 H 3.462348 4.387894 6.607295 3.936909 5.954433 48 H 4.609713 3.478056 4.911719 3.345674 5.238704 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460485 6.420686 0.000000 9 N 9.120308 11.211658 7.634967 0.000000 10 C 1.319964 1.359455 5.745539 9.900119 0.000000 11 C 2.203665 1.320929 5.642660 11.276854 2.087686 12 C 2.436560 3.601571 3.342923 9.969142 3.473458 13 C 3.301807 4.373547 2.956245 9.979109 4.272391 14 C 4.628062 5.867129 2.475085 10.048215 5.724208 15 C 5.746928 6.876199 3.184997 10.389281 6.758612 16 C 4.749342 6.432372 1.302638 8.895510 6.008197 17 C 6.075259 8.068763 2.304986 7.770344 7.393574 18 C 5.268382 7.375189 1.379645 6.872417 6.574228 19 C 8.189625 10.338560 6.483298 1.169233 9.055787 20 C 5.629549 7.857903 2.463434 5.397711 6.857407 21 C 6.525365 8.778169 3.727679 4.840483 7.715964 22 C 7.230560 9.485854 4.872195 3.517541 8.314118 23 C 7.144198 9.356167 5.080326 2.604998 8.130734 24 C 6.332918 8.495160 4.246898 3.518971 7.315811 25 C 5.522881 7.705826 2.867217 4.842096 6.637503 26 C 4.001393 4.279351 4.421976 11.321974 4.597038 27 C 4.345263 4.333002 5.189901 11.498613 4.674802 28 C 5.409689 4.867565 6.541023 12.813877 5.490498 29 C 6.102828 5.330567 7.210342 13.897098 6.169760 30 C 5.864024 5.283237 6.682642 13.760546 6.110889 31 C 4.881686 4.776905 5.351593 12.538007 5.373627 32 H 2.099047 2.151112 6.377362 9.612954 1.080750 33 H 3.231786 2.148229 6.119551 12.216118 3.147343 34 H 3.249825 4.993485 1.934678 8.141587 4.367823 35 H 5.105212 6.104545 3.316425 10.941287 6.141995 36 H 6.947287 8.967836 3.347696 7.727935 8.254960 37 H 6.899755 9.109230 4.067942 5.643451 8.117282 38 H 8.055392 10.295582 5.829668 3.497723 9.109916 39 H 6.585710 8.631719 4.886540 3.500352 7.443838 40 H 5.123665 7.190885 2.522377 5.655300 6.208152 41 H 4.136234 4.405475 4.940673 10.698890 4.477454 42 H 7.039768 6.038706 8.285136 14.900027 6.979032 43 H 6.662346 5.963325 7.440787 14.669024 6.885020 44 H 3.261033 3.971279 4.037035 10.883331 4.124726 45 H 2.517681 4.194973 2.732821 9.120941 3.752387 46 H 5.641458 6.901822 3.006021 9.667237 6.636416 47 H 6.653565 7.873931 3.488864 10.589323 7.729081 48 H 6.076633 6.861378 4.187381 11.346244 6.940007 11 12 13 14 15 11 C 0.000000 12 C 2.523322 0.000000 13 C 3.343286 1.553619 0.000000 14 C 4.761011 2.549625 1.563915 0.000000 15 C 5.837703 3.921457 2.560099 1.535516 0.000000 16 C 5.441808 2.968083 2.521642 1.506454 2.487488 17 C 7.222465 4.777545 4.812302 3.917075 4.682708 18 C 6.663574 4.354896 4.257829 3.669452 4.360932 19 C 10.315298 8.889653 8.891434 8.911560 9.281920 20 C 7.363081 5.316793 5.262619 4.932234 5.497625 21 C 8.342612 6.344735 6.498074 6.139772 6.787926 22 C 9.209888 7.414603 7.559479 7.336172 7.904147 23 C 9.201346 7.601043 7.589585 7.529750 7.946657 24 C 8.322434 6.769260 6.566557 6.589310 6.885029 25 C 7.359143 5.582903 5.317821 5.229413 5.573777 26 C 3.218433 2.512380 1.526227 2.537858 3.003753 27 C 3.601285 3.567870 2.532873 3.628456 3.681240 28 C 4.236015 4.702846 3.806361 4.778305 4.684260 29 C 4.543598 5.064183 4.350707 5.133112 5.126219 30 C 4.240705 4.383152 3.849035 4.427472 4.660099 31 C 3.582796 3.107607 2.563064 3.125162 3.626500 32 H 3.131150 4.459867 5.200628 6.633067 7.612774 33 H 1.080501 2.856317 3.534250 4.814531 5.836448 34 H 4.356107 2.649617 1.924358 2.494221 3.084323 35 H 4.877776 2.750844 2.166435 1.092254 2.154863 36 H 8.147930 5.736251 5.871507 4.953655 5.682110 37 H 8.591118 6.500581 6.790758 6.306684 7.066354 38 H 10.044266 8.271274 8.518423 8.266431 8.883856 39 H 8.566124 7.227097 6.907953 7.063935 7.223851 40 H 6.814962 5.108583 4.608484 4.606220 4.797379 41 H 3.902424 3.807297 2.724639 3.870160 3.831595 42 H 5.367577 6.108799 5.433549 6.184825 6.094132 43 H 4.898426 5.066004 4.698268 5.102110 5.373589 44 H 2.737823 1.090466 2.189995 2.810307 4.228637 45 H 3.309965 1.090365 2.180618 2.759913 4.196934 46 H 6.016544 4.219013 2.780293 2.168975 1.091977 47 H 6.795703 4.716191 3.511162 2.172070 1.092418 48 H 5.800540 4.242736 2.824649 2.173878 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431543 0.000000 18 C 2.226678 1.366000 0.000000 19 C 7.735942 6.614597 5.703188 0.000000 20 C 3.596674 2.537742 1.474793 4.228479 0.000000 21 C 4.718093 3.033803 2.503693 3.719922 1.400127 22 C 5.973873 4.411070 3.775667 2.453720 2.420930 23 C 6.317087 5.203428 4.267431 1.435766 2.792714 24 C 5.537903 4.940340 3.764936 2.454351 2.420893 25 C 4.154957 3.757903 2.486953 3.720895 1.399666 26 C 3.866713 6.244290 5.750325 10.263487 6.751934 27 C 4.882298 7.242669 6.557963 10.506176 7.368382 28 C 6.137924 8.536101 7.911879 11.842789 8.750000 29 C 6.585244 8.991410 8.552846 12.886285 9.542023 30 C 5.873704 8.213519 7.955845 12.698081 9.081145 31 C 4.527399 6.847987 6.598524 11.454140 7.748015 32 H 6.802491 8.009423 7.101775 8.864702 7.175395 33 H 5.699527 7.615417 7.192563 11.223408 8.044287 34 H 2.460607 4.204033 3.183683 7.075858 3.778571 35 H 2.119964 4.266638 4.328849 9.791157 5.698951 36 H 3.489969 1.079740 2.208618 6.611955 2.940096 37 H 4.824864 2.751165 2.729309 4.584895 2.160977 38 H 6.861156 5.076339 4.649035 2.674671 3.403867 39 H 6.178982 5.877234 4.633612 2.675802 3.403893 40 H 3.776545 4.024951 2.686446 4.594357 2.150614 41 H 4.904319 7.146011 6.287336 9.749785 6.910998 42 H 7.650455 10.059110 9.630720 13.905403 10.614062 43 H 6.516999 8.771665 8.654458 13.588497 9.854668 44 H 3.359614 5.101740 4.953701 9.787322 6.059983 45 H 2.577033 3.932083 3.507271 8.028264 4.420673 46 H 2.772014 4.805781 4.205015 8.597177 5.107064 47 H 2.697425 4.498312 4.417043 9.472206 5.613319 48 H 3.440235 5.715118 5.413757 10.255146 6.541155 21 22 23 24 25 21 C 0.000000 22 C 1.385578 0.000000 23 C 2.407695 1.399503 0.000000 24 C 2.788458 2.425835 1.398909 0.000000 25 C 2.413806 2.788698 2.407844 1.386196 0.000000 26 C 8.012462 9.049000 9.001845 7.904102 6.700651 27 C 8.687570 9.590321 9.344289 8.133891 7.057039 28 C 10.070706 10.973829 10.705346 9.475066 8.422527 29 C 10.824946 11.827619 11.686173 10.511744 9.377943 30 C 10.298633 11.401475 11.422533 10.342458 9.119416 31 C 8.941765 10.068743 10.149659 9.120040 7.864730 32 H 7.944964 8.374547 8.084652 7.322250 6.836574 33 H 9.052231 10.006854 10.057160 9.160850 8.114530 34 H 5.101683 5.986647 5.822380 4.708022 3.525436 35 H 6.794690 8.062655 8.386319 7.533748 6.161074 36 H 2.939946 4.260170 5.272833 5.282990 4.283246 37 H 1.084444 2.133347 3.385663 3.872658 3.401458 38 H 2.147125 1.083889 2.156949 3.407476 3.872561 39 H 3.872437 3.407613 2.156392 1.083987 2.147775 40 H 3.395093 3.872222 3.390940 2.142620 1.083539 41 H 8.249026 9.037022 8.659032 7.395632 6.420398 42 H 11.903024 12.894685 12.725372 11.531382 10.419447 43 H 11.024831 12.179784 12.284399 11.251009 9.995403 44 H 7.004954 8.155363 8.468778 7.709290 6.484553 45 H 5.348012 6.433874 6.722329 6.013510 4.838873 46 H 6.463816 7.451881 7.325079 6.167559 4.935983 47 H 6.814797 7.973425 8.120619 7.151836 5.835775 48 H 7.845554 8.948544 8.942681 7.830590 6.548002 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824880 2.428752 1.385025 0.000000 30 C 2.442892 2.786026 2.381061 1.390394 0.000000 31 C 1.394831 2.378991 2.720757 2.393894 1.384244 32 H 5.568682 5.505765 6.289108 7.057881 7.108186 33 H 3.043151 3.528212 3.904097 3.892930 3.448094 34 H 3.197012 3.608734 4.993233 5.876817 5.635274 35 H 2.757277 4.038492 4.996985 5.053811 4.098094 36 H 7.297954 8.317887 9.606186 10.030991 9.208579 37 H 8.313925 9.129444 10.498001 11.137800 10.487267 38 H 10.022751 10.608951 11.993346 12.816899 12.344907 39 H 8.128325 8.173576 9.462054 10.591873 10.564307 40 H 5.890857 6.132076 7.476460 8.481492 8.314405 41 H 2.145782 1.081630 2.146197 3.402921 3.867551 42 H 3.907852 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868941 3.377687 2.162441 1.083413 44 H 2.749460 3.989426 4.924523 4.982980 4.054510 45 H 3.461352 4.470520 5.691354 6.121465 5.429688 46 H 3.331769 3.676623 4.769434 5.475784 5.248967 47 H 4.010674 4.741935 5.665948 5.990166 5.427209 48 H 2.668929 3.204230 3.955451 4.270985 3.877362 31 32 33 34 35 31 C 0.000000 32 H 6.411679 0.000000 33 H 2.987301 4.162023 0.000000 34 H 4.435258 5.003236 4.922467 0.000000 35 H 2.822780 7.125053 4.725422 3.495805 0.000000 36 H 7.845522 8.823499 8.546342 5.244092 5.211641 37 H 9.108523 8.413867 9.234398 5.635382 6.808654 38 H 10.997562 9.128642 10.845293 7.009364 8.930382 39 H 9.418162 7.357932 9.431135 4.990196 8.070648 40 H 7.117448 6.472083 7.530836 2.742316 5.620979 41 H 3.366896 5.163650 4.106491 3.168283 4.521012 42 H 3.386791 7.818684 4.655351 6.930093 6.061216 43 H 2.135445 7.901298 3.969769 6.556905 4.570874 44 H 2.817690 5.160228 2.702849 3.630698 2.565700 45 H 4.112232 4.600862 3.799601 2.536179 3.067798 46 H 4.259544 7.382948 6.172137 2.656079 3.061284 47 H 4.434614 8.582167 6.759802 3.898300 2.513949 48 H 3.078773 7.834937 5.639089 3.749807 2.474056 36 37 38 39 40 36 H 0.000000 37 H 2.330071 0.000000 38 H 4.724190 2.457714 0.000000 39 H 6.294315 4.956598 4.302211 0.000000 40 H 4.750661 4.297572 4.956092 2.472481 0.000000 41 H 8.221871 8.802315 10.077971 7.332521 5.450024 42 H 11.094756 12.220848 13.888486 11.570866 9.503491 43 H 9.717553 11.129624 13.091319 11.525509 9.232463 44 H 5.992717 7.015025 8.955915 8.228703 6.059224 45 H 4.838474 5.460589 7.250468 6.583027 4.539609 46 H 5.816228 6.899607 8.477976 6.390857 4.051736 47 H 5.389510 7.002087 8.905461 7.566034 5.169672 48 H 6.712341 8.125950 9.938541 8.093264 5.707206 41 42 43 44 45 41 H 0.000000 42 H 4.287681 0.000000 43 H 4.950548 2.519192 0.000000 44 H 4.472240 5.979912 4.534275 0.000000 45 H 4.540208 7.176686 6.085373 1.772341 0.000000 46 H 3.515599 6.435721 6.083887 4.762142 4.409166 47 H 4.910229 6.909687 6.008301 4.910368 4.851215 48 H 3.561733 5.172273 4.576266 4.425136 4.754851 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774336 1.771383 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320323 0.0729943 0.0654932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2169951568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1745446718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000612 -0.000231 0.000349 Rot= 1.000000 0.000000 -0.000014 -0.000017 Ang= 0.00 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 6.88D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2997 2529. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3101 1482. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438226 A.U. after 11 cycles NFock= 11 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 0.000011609 0.000025898 0.000027365 2 9 0.000000314 0.000001104 0.000001834 3 9 -0.000001870 0.000000828 0.000000616 4 8 -0.000011047 -0.000015237 -0.000000009 5 7 0.000018163 -0.000031771 -0.000029593 6 7 -0.000002592 0.000005171 0.000007638 7 7 -0.000000692 0.000000714 0.000002206 8 7 0.000010552 0.000016732 0.000008952 9 7 -0.015240511 0.008880567 -0.013705305 10 6 0.000000665 0.000000286 0.000001653 11 6 -0.000005281 0.000014077 0.000011673 12 6 -0.000000297 0.000017629 0.000008811 13 6 0.000001114 0.000030098 0.000008259 14 6 0.000004493 0.000038636 0.000005568 15 6 0.000010947 0.000000227 0.000000458 16 6 0.000000051 -0.000059007 -0.000014589 17 6 -0.000014532 -0.000009666 -0.000002588 18 6 0.000014982 0.000007135 -0.000004051 19 6 0.014944000 -0.008710688 0.013434978 20 6 -0.000036429 0.000008636 -0.000027290 21 6 0.000042628 0.000002473 0.000072451 22 6 -0.000183805 0.000081805 0.000088714 23 6 0.000340624 -0.000203513 0.000309498 24 6 0.000050437 0.000013534 -0.000218657 25 6 0.000056317 -0.000055628 0.000015639 26 6 -0.000012668 -0.000030016 -0.000011741 27 6 0.000006190 0.000011952 0.000004646 28 6 0.000002074 0.000003107 0.000000685 29 6 -0.000001828 -0.000000478 -0.000000076 30 6 0.000004374 0.000008637 0.000003778 31 6 -0.000004974 -0.000006972 -0.000002721 32 1 0.000001947 -0.000002515 -0.000001032 33 1 0.000004386 -0.000005939 -0.000005105 34 1 0.000006483 0.000007265 -0.000001657 35 1 -0.000011541 -0.000013709 0.000001896 36 1 -0.000003682 -0.000012275 -0.000002474 37 1 0.000007592 -0.000007383 0.000005163 38 1 0.000001862 0.000001475 -0.000007106 39 1 -0.000012621 -0.000011066 -0.000001317 40 1 0.000003105 -0.000009320 0.000004287 41 1 0.000000382 0.000001574 0.000000083 42 1 0.000000511 0.000003238 0.000001384 43 1 -0.000001359 -0.000000558 0.000000146 44 1 -0.000000897 0.000000169 0.000005247 45 1 0.000004765 -0.000001416 0.000000571 46 1 -0.000001521 0.000000903 -0.000000351 47 1 -0.000001441 0.000001326 -0.000000032 48 1 -0.000000980 0.000001961 0.000001495 ------------------------------------------------------------------- Cartesian Forces: Max 0.015240511 RMS 0.002607487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022337650 RMS 0.001385716 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 -- RFO/linear search Update second derivatives using D2CorX and points 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312248 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27643 0.00001 0.00000 0.00002 0.00002 3.27645 R2 3.24701 -0.00002 0.00000 -0.00004 -0.00004 3.24697 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84016 -0.00001 0.00000 -0.00001 -0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46163 -0.00001 0.00000 -0.00002 -0.00002 2.46161 R14 2.60715 -0.00001 0.00000 -0.00002 -0.00002 2.60714 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93592 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95537 0.00000 0.00000 0.00001 0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 0.00000 0.00000 0.00000 0.00000 2.58137 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78695 -0.00003 0.00000 -0.00007 -0.00007 2.78688 R32 2.71320 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64586 0.00006 0.00000 0.00013 0.00013 2.64599 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61836 -0.00008 0.00000 -0.00017 -0.00017 2.61819 R36 2.04930 -0.00001 0.00000 -0.00001 -0.00001 2.04929 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64355 0.00016 0.00000 0.00035 0.00035 2.64390 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04759 0.00000 0.00000 -0.00001 -0.00001 2.04758 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56307 A2 1.86178 0.00001 0.00000 0.00001 0.00001 1.86179 A3 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25687 0.00000 0.00000 0.00000 0.00000 2.25687 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95817 -0.00001 0.00000 -0.00003 -0.00003 1.95815 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90182 0.00000 0.00000 0.00000 0.00000 1.90183 A17 1.85921 0.00000 0.00000 0.00000 0.00000 1.85921 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91427 0.00000 0.00000 0.00000 0.00000 1.91427 A22 1.92949 0.00000 0.00000 0.00000 0.00000 1.92950 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90799 0.00000 0.00000 0.00000 0.00000 1.90799 A26 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A27 1.94386 0.00000 0.00000 0.00000 0.00000 1.94385 A28 1.92707 0.00001 0.00000 0.00001 0.00001 1.92708 A29 1.88461 0.00000 0.00000 0.00000 0.00000 1.88461 A30 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A31 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A32 1.88972 0.00000 0.00000 -0.00001 -0.00001 1.88971 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14498 -0.00001 0.00000 -0.00001 -0.00001 2.14496 A41 2.15352 0.00001 0.00000 0.00001 0.00001 2.15353 A42 1.92612 -0.00001 0.00000 -0.00002 -0.00002 1.92610 A43 2.10982 0.00000 0.00000 0.00001 0.00001 2.10983 A44 2.24703 0.00000 0.00000 0.00001 0.00001 2.24704 A45 1.99273 0.00002 0.00000 0.00004 0.00004 1.99277 A46 2.08178 -0.00001 0.00000 -0.00001 -0.00001 2.08177 A47 2.20863 -0.00001 0.00000 -0.00002 -0.00002 2.20860 A48 2.11358 -0.00002 0.00000 -0.00005 -0.00005 2.11352 A49 2.09066 -0.00002 0.00000 -0.00006 -0.00006 2.09061 A50 2.07895 0.00005 0.00000 0.00011 0.00011 2.07905 A51 2.10656 0.00001 0.00000 0.00001 0.00001 2.10657 A52 2.10014 0.00001 0.00000 0.00001 0.00001 2.10016 A53 2.07633 -0.00001 0.00000 -0.00003 -0.00003 2.07630 A54 2.08828 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09519 0.00002 0.00000 0.00006 0.00006 2.09525 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09352 -0.00002 0.00000 -0.00003 -0.00003 2.09349 A59 2.09774 0.00004 0.00000 0.00009 0.00009 2.09783 A60 2.08847 -0.00005 0.00000 -0.00011 -0.00011 2.08836 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A64 2.08506 0.00001 0.00000 0.00001 0.00001 2.08508 A65 2.09179 -0.00001 0.00000 -0.00002 -0.00002 2.09177 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14105 -0.00001 0.00000 -0.00002 -0.00002 3.14103 A85 3.14235 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.12651 0.00002 0.00000 0.00004 0.00004 3.12655 D3 0.00788 0.00000 0.00000 0.00000 0.00000 0.00788 D4 -3.11352 0.00001 0.00000 0.00002 0.00002 -3.11350 D5 1.25113 0.00000 0.00000 -0.00001 -0.00001 1.25113 D6 -0.86314 -0.00001 0.00000 -0.00001 -0.00001 -0.86315 D7 -2.96340 -0.00001 0.00000 -0.00001 -0.00001 -2.96341 D8 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D9 3.08501 0.00001 0.00000 0.00002 0.00002 3.08503 D10 -0.00678 0.00000 0.00000 0.00000 0.00000 -0.00677 D11 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14137 D12 -3.07952 -0.00001 0.00000 -0.00002 -0.00002 -3.07954 D13 0.06908 -0.00001 0.00000 -0.00003 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0.00000 0.00000 0.00000 0.00000 -1.09887 D33 3.07076 0.00000 0.00000 0.00000 0.00000 3.07076 D34 -1.08960 0.00000 0.00000 0.00001 0.00001 -1.08959 D35 1.02637 0.00000 0.00000 0.00000 0.00000 1.02637 D36 -1.11716 0.00000 0.00000 0.00000 0.00000 -1.11716 D37 1.00566 0.00000 0.00000 0.00001 0.00001 1.00567 D38 3.12163 0.00000 0.00000 0.00000 0.00000 3.12163 D39 -1.03988 0.00000 0.00000 0.00000 0.00000 -1.03988 D40 1.09202 0.00000 0.00000 0.00000 0.00000 1.09202 D41 -3.12824 0.00000 0.00000 -0.00001 -0.00001 -3.12825 D42 3.12963 0.00000 0.00000 -0.00001 -0.00001 3.12962 D43 -1.02166 0.00000 0.00000 -0.00001 -0.00001 -1.02167 D44 1.04126 0.00000 0.00000 -0.00001 -0.00001 1.04125 D45 1.02525 0.00000 0.00000 0.00000 0.00000 1.02524 D46 -3.12604 0.00000 0.00000 0.00000 0.00000 -3.12604 D47 -1.06311 0.00000 0.00000 -0.00001 -0.00001 -1.06312 D48 -0.02843 -0.00002 0.00000 -0.00003 -0.00003 -0.02847 D49 -3.13833 -0.00001 0.00000 -0.00001 -0.00001 -3.13835 D50 2.04429 -0.00002 0.00000 -0.00004 -0.00004 2.04426 D51 -1.06561 -0.00001 0.00000 -0.00002 -0.00002 -1.06562 D52 -2.13017 -0.00002 0.00000 -0.00004 -0.00004 -2.13021 D53 1.04312 -0.00001 0.00000 -0.00002 -0.00002 1.04310 D54 1.00568 0.00000 0.00000 0.00000 0.00000 1.00569 D55 3.10252 0.00000 0.00000 0.00000 0.00000 3.10253 D56 -1.08949 0.00000 0.00000 0.00000 0.00000 -1.08949 D57 -1.13327 0.00000 0.00000 -0.00001 -0.00001 -1.13328 D58 0.96356 0.00000 0.00000 -0.00001 -0.00001 0.96356 D59 3.05473 0.00000 0.00000 0.00000 0.00000 3.05473 D60 3.08335 0.00000 0.00000 0.00000 0.00000 3.08336 D61 -1.10299 0.00000 0.00000 0.00000 0.00000 -1.10299 D62 0.98818 0.00000 0.00000 0.00000 0.00000 0.98818 D63 2.37467 -0.00003 0.00000 -0.00007 -0.00007 2.37460 D64 -0.78387 -0.00001 0.00000 -0.00002 -0.00002 -0.78390 D65 -1.75963 -0.00003 0.00000 -0.00007 -0.00007 -1.75970 D66 1.36501 -0.00001 0.00000 -0.00002 -0.00002 1.36499 D67 0.31487 -0.00003 0.00000 -0.00007 -0.00007 0.31480 D68 -2.84367 -0.00001 0.00000 -0.00002 -0.00002 -2.84369 D69 -0.01443 0.00000 0.00000 0.00000 0.00000 -0.01443 D70 3.13780 0.00000 0.00000 0.00000 0.00000 3.13780 D71 3.10495 -0.00001 0.00000 -0.00002 -0.00002 3.10493 D72 -0.02601 -0.00001 0.00000 -0.00002 -0.00002 -0.02603 D73 2.84288 -0.00004 0.00000 -0.00010 -0.00010 2.84278 D74 -0.29695 -0.00004 0.00000 -0.00010 -0.00010 -0.29705 D75 -0.30984 -0.00004 0.00000 -0.00010 -0.00010 -0.30994 D76 2.83351 -0.00004 0.00000 -0.00009 -0.00009 2.83342 D77 3.13186 0.00000 0.00000 0.00001 0.00001 3.13186 D78 -0.02854 0.00000 0.00000 0.00000 0.00000 -0.02854 D79 -0.01149 0.00000 0.00000 0.00001 0.00001 -0.01148 D80 3.11130 0.00000 0.00000 0.00000 0.00000 3.11130 D81 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D82 -0.00017 -0.00001 0.00000 -0.00001 -0.00001 -0.00019 D83 0.00779 0.00000 0.00000 0.00000 0.00000 0.00779 D84 -3.14004 0.00000 0.00000 -0.00001 -0.00001 -3.14005 D85 0.00724 0.00000 0.00000 -0.00001 -0.00001 0.00723 D86 3.13922 0.00000 0.00000 -0.00001 -0.00001 3.13922 D87 -3.11580 0.00000 0.00000 -0.00001 -0.00001 -3.11581 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13858 0.00000 0.00000 0.00001 0.00001 3.13859 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00657 0.00000 0.00000 0.00001 0.00001 0.00658 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14097 0.00000 0.00000 0.00000 0.00000 3.14097 D94 0.00205 0.00000 0.00000 0.00001 0.00001 0.00206 D95 -0.00444 0.00000 0.00000 0.00000 0.00000 -0.00443 D96 3.13983 0.00001 0.00000 0.00002 0.00002 3.13985 D97 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D99 3.13899 -0.00001 0.00000 -0.00002 -0.00002 3.13897 D100 0.00366 0.00000 0.00000 -0.00001 -0.00001 0.00365 D101 -3.10995 0.00001 0.00000 0.00002 0.00002 -3.10993 D102 0.02579 0.00001 0.00000 0.00001 0.00001 0.02580 D103 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D104 3.13739 0.00000 0.00000 -0.00001 -0.00001 3.13738 D105 -0.02244 -0.00001 0.00000 -0.00002 -0.00002 -0.02245 D106 3.10877 -0.00001 0.00000 -0.00002 -0.00002 3.10874 D107 -3.13328 0.00000 0.00000 0.00000 0.00000 -3.13327 D108 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00208 D109 3.13959 0.00000 0.00000 -0.00001 -0.00001 3.13959 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00390 0.00000 0.00000 0.00001 0.00001 0.00390 D112 -3.13586 0.00000 0.00000 0.00001 0.00001 -3.13585 D113 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14075 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13992 0.00000 0.00000 0.00000 0.00000 3.13991 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14030 0.00000 0.00000 0.00000 0.00000 -3.14029 D120 0.00032 0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13233 0.00000 0.00000 -0.00001 -0.00001 3.13232 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00831 0.00000 0.00000 -0.00001 -0.00001 -0.00832 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022338 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032930 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.443340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994123 7.921502 6.673485 2 9 0 -2.010258 10.815305 2.839512 3 9 0 2.399782 9.470988 -0.009536 4 8 0 1.072593 8.392400 4.463206 5 7 0 1.122637 11.162777 5.087366 6 7 0 2.150112 10.896708 5.925241 7 7 0 2.716976 12.531913 4.469417 8 7 0 -0.510248 7.360609 6.486507 9 7 0 3.778565 4.298398 11.974112 10 6 0 3.077224 11.742369 5.515821 11 6 0 1.481177 12.132746 4.227925 12 6 0 -0.102454 10.394755 5.143704 13 6 0 -0.064794 9.168604 4.190357 14 6 0 -1.365430 8.319129 4.370863 15 6 0 -1.375134 7.104160 3.431947 16 6 0 -1.498277 7.858645 5.799049 17 6 0 -2.210146 7.231490 8.037872 18 6 0 -0.890606 7.007439 7.764786 19 6 0 2.999040 4.752998 11.272960 20 6 0 0.110597 6.432128 8.682125 21 6 0 -0.114916 6.388276 10.063345 22 6 0 0.826422 5.835493 10.916511 23 6 0 2.019151 5.323305 10.392899 24 6 0 2.260327 5.369964 9.015539 25 6 0 1.309469 5.921416 8.171105 26 6 0 0.058584 9.653649 2.748527 27 6 0 1.181763 9.326323 1.991115 28 6 0 1.304210 9.801552 0.695564 29 6 0 0.342939 10.603872 0.103503 30 6 0 -0.783297 10.936712 0.847816 31 6 0 -0.903994 10.460545 2.141968 32 1 0 4.045584 11.795948 5.992716 33 1 0 0.819236 12.512284 3.462897 34 1 0 0.912967 7.953623 5.317732 35 1 0 -2.220205 8.957214 4.135860 36 1 0 -2.759176 7.015803 8.942245 37 1 0 -1.024393 6.803711 10.483187 38 1 0 0.646244 5.806847 11.984928 39 1 0 3.185616 4.974023 8.612948 40 1 0 1.490411 5.953821 7.103278 41 1 0 1.955920 8.706018 2.422192 42 1 0 0.473640 10.958196 -0.911688 43 1 0 -1.567231 11.561232 0.436468 44 1 0 -0.941170 11.046809 4.897742 45 1 0 -0.210947 10.059180 6.175457 46 1 0 -0.494801 6.483483 3.611351 47 1 0 -2.270834 6.501656 3.599546 48 1 0 -1.368114 7.426986 2.388489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903207 0.000000 3 F 8.726848 5.419660 0.000000 4 O 4.652446 4.243915 4.788549 0.000000 5 N 5.474427 3.871513 5.520114 2.840259 0.000000 6 N 5.989564 5.180446 6.108730 3.093566 1.352232 7 N 7.663581 5.286783 5.434233 4.454167 2.190505 8 N 2.553271 5.242664 7.424321 2.768343 4.368110 9 N 9.332353 12.626221 13.124959 8.972003 10.079728 10 C 7.266393 5.822761 6.012293 4.043370 2.083246 11 C 6.613899 3.981640 5.087717 3.769946 1.344631 12 C 4.101093 3.020907 5.802621 2.419346 1.447024 13 C 4.037592 2.884655 4.879003 1.403777 2.488241 14 C 2.848301 2.998622 5.889948 2.440871 3.845801 15 C 3.714396 3.811425 5.629891 2.952021 5.044963 16 C 1.733824 4.214595 7.178730 2.945970 4.277028 17 C 1.718222 6.317169 9.540836 4.990223 5.938682 18 C 2.539927 6.325487 8.794078 4.083221 5.337467 19 C 8.192227 11.531161 12.243907 7.957965 9.103172 20 C 3.986496 7.605681 9.487887 4.750513 6.027068 21 C 4.704441 8.681859 10.830039 6.065332 7.006266 22 C 6.078755 9.903696 11.621996 6.945755 7.902318 23 C 6.761477 10.171128 11.205302 6.743632 7.940519 24 C 6.293234 9.275394 9.914122 5.591920 7.090949 25 C 4.976355 7.962199 8.983937 4.462105 6.084095 26 C 5.265420 2.374411 3.622359 2.357772 2.979907 27 C 6.429318 3.622961 2.346721 2.644875 3.600394 28 C 7.599065 4.075525 1.344141 4.029203 4.601503 29 C 7.841923 3.614968 2.350916 4.942673 5.075352 30 C 6.922258 2.342440 3.607685 4.794674 4.653760 31 C 5.599110 1.355081 4.064865 3.684056 3.643588 32 H 8.064257 6.897650 6.643879 4.770976 3.124769 33 H 6.776789 3.357735 4.879078 4.247147 2.133570 34 H 4.135752 4.782890 5.735224 0.973766 3.224236 35 H 2.848015 2.275323 6.228366 3.356886 4.116365 36 H 2.454131 7.227754 10.619658 6.053037 6.864834 37 H 4.432056 8.688532 11.355024 6.569738 7.261272 38 H 6.777570 10.760124 12.663648 7.965121 8.745816 39 H 7.116061 9.718552 9.756406 5.776723 7.415274 40 H 4.916048 7.353122 7.986835 3.618178 5.597533 41 H 6.572053 4.511520 2.587565 2.245966 3.719299 42 H 8.875908 4.501297 2.595320 5.985945 6.037525 43 H 7.360981 2.554859 4.506132 5.764094 5.387486 44 H 4.139495 2.330848 6.142194 3.360052 2.075742 45 H 3.544540 3.864942 6.739140 2.712459 2.044582 46 H 4.206088 4.653711 5.514945 2.612728 5.166287 47 H 3.462400 4.387837 6.607348 3.936918 5.954435 48 H 4.609733 3.477998 4.911772 3.345672 5.238693 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460553 6.420749 0.000000 9 N 9.098263 11.190987 7.608210 0.000000 10 C 1.319964 1.359456 5.745608 9.879985 0.000000 11 C 2.203667 1.320928 5.642718 11.254262 2.087687 12 C 2.436557 3.601569 3.342971 9.943960 3.473455 13 C 3.301814 4.373554 2.956278 9.953751 4.272400 14 C 4.628071 5.867138 2.475085 10.021794 5.724218 15 C 5.746938 6.876207 3.184985 10.363469 6.758625 16 C 4.749367 6.432395 1.302628 8.868586 6.008223 17 C 6.075269 8.068761 2.305007 7.743492 7.393583 18 C 5.268426 7.375224 1.379637 6.845326 6.574275 19 C 8.189259 10.338244 6.482660 1.142774 9.055500 20 C 5.629610 7.857958 2.463385 5.370658 6.857479 21 C 6.525352 8.778151 3.727666 4.814334 7.715961 22 C 7.230549 9.485846 4.872125 3.492324 8.314130 23 C 7.144224 9.356208 5.080193 2.578023 8.130793 24 C 6.333008 8.495250 4.246735 3.493773 7.315935 25 C 5.523053 7.705988 2.867144 4.815961 6.637694 26 C 4.001400 4.279360 4.422002 11.297274 4.597049 27 C 4.345245 4.332975 5.189940 11.475349 4.674784 28 C 5.409661 4.867519 6.541061 12.791121 5.490466 29 C 6.102808 5.330535 7.210369 13.873496 6.169739 30 C 5.864020 5.283235 6.682657 13.735802 6.110890 31 C 4.881696 4.776925 5.351604 12.512772 5.373645 32 H 2.099047 2.151112 6.377434 9.594876 1.080750 33 H 3.231788 2.148228 6.119600 12.192880 3.147344 34 H 3.249822 4.993479 1.934746 8.116632 4.367820 35 H 5.105212 6.104546 3.316420 10.914577 6.141997 36 H 6.947290 8.967826 3.347718 7.701854 8.254960 37 H 6.899636 9.109093 4.067915 5.618527 8.117163 38 H 8.055316 10.295502 5.829604 3.476632 9.109854 39 H 6.585912 8.631928 4.886406 3.479293 7.444089 40 H 5.123974 7.191174 2.522319 5.630373 6.208485 41 H 4.136204 4.405430 4.940725 10.676532 4.477421 42 H 7.039740 6.038661 8.285165 14.876803 6.979001 43 H 6.662346 5.963332 7.440794 14.643890 6.885027 44 H 3.261029 3.971276 4.037070 10.857806 4.124720 45 H 2.517670 4.194964 2.732876 9.095449 3.752375 46 H 5.641472 6.901833 3.006013 9.642200 6.636434 47 H 6.653578 7.873940 3.488841 10.563282 7.729095 48 H 6.076635 6.861377 4.187373 11.320801 6.940012 11 12 13 14 15 11 C 0.000000 12 C 2.523322 0.000000 13 C 3.343289 1.553619 0.000000 14 C 4.761017 2.549630 1.563919 0.000000 15 C 5.837703 3.921459 2.560099 1.535516 0.000000 16 C 5.441830 2.968105 2.521656 1.506455 2.487485 17 C 7.222457 4.777533 4.812309 3.917073 4.682734 18 C 6.663597 4.354901 4.257833 3.669428 4.360919 19 C 10.314898 8.889121 8.890890 8.910939 9.281318 20 C 7.363113 5.316787 5.262608 4.932181 5.497581 21 C 8.342577 6.344675 6.498055 6.139734 6.787937 22 C 9.209848 7.414511 7.559434 7.336087 7.904117 23 C 9.201348 7.600977 7.589511 7.529626 7.946538 24 C 8.322473 6.769222 6.566447 6.589135 6.884803 25 C 7.359265 5.582960 5.317817 5.229335 5.573652 26 C 3.218434 2.512378 1.526226 2.537860 3.003749 27 C 3.601247 3.567853 2.532873 3.628475 3.681267 28 C 4.235960 4.702822 3.806360 4.778323 4.684293 29 C 4.543556 5.064162 4.350704 5.133122 5.126237 30 C 4.240693 4.383140 3.849030 4.427468 4.660092 31 C 3.582808 3.107606 2.563058 3.125150 3.626478 32 H 3.131150 4.459863 5.200638 6.633079 7.612792 33 H 1.080501 2.856318 3.534247 4.814532 5.836440 34 H 4.356101 2.649620 1.924362 2.494242 3.084344 35 H 4.877777 2.750843 2.166437 1.092254 2.154866 36 H 8.147915 5.736235 5.871514 4.953657 5.682144 37 H 8.590973 6.500435 6.790674 6.306608 7.066348 38 H 10.044163 8.271142 8.518351 8.266340 8.883832 39 H 8.566263 7.227129 6.907893 7.063784 7.223621 40 H 6.815193 5.108722 4.608535 4.606147 4.797217 41 H 3.902374 3.807278 2.724643 3.870189 3.831641 42 H 5.367525 6.108774 5.433546 6.184836 6.094155 43 H 4.898425 5.065996 4.698262 5.102100 5.373573 44 H 2.737824 1.090466 2.189995 2.810308 4.228636 45 H 3.309962 1.090365 2.180621 2.759921 4.196942 46 H 6.016547 4.219015 2.780293 2.168975 1.091976 47 H 6.795706 4.716197 3.511165 2.172072 1.092418 48 H 5.800531 4.242729 2.824642 2.173875 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431545 0.000000 18 C 2.226643 1.366001 0.000000 19 C 7.735284 6.613950 5.702556 0.000000 20 C 3.596603 2.537694 1.474755 4.227885 0.000000 21 C 4.718040 3.033734 2.503684 3.719412 1.400196 22 C 5.973758 4.410908 3.775581 2.453390 2.420921 23 C 6.316938 5.203295 4.267315 1.435250 2.792636 24 C 5.537729 4.940267 3.764849 2.454037 2.420887 25 C 4.154870 3.757889 2.486940 3.720398 1.399736 26 C 3.866721 6.244290 5.750326 10.262974 6.751925 27 C 4.882320 7.242696 6.557989 10.505734 7.368404 28 C 6.137945 8.536123 7.911901 11.842367 8.750021 29 C 6.585255 8.991408 8.552849 12.885821 9.542022 30 C 5.873703 8.213493 7.955826 12.697560 9.081119 31 C 4.527394 6.847957 6.598500 11.453593 7.747980 32 H 6.802518 8.009438 7.101832 8.864501 7.175486 33 H 5.699546 7.615402 7.192574 11.222975 8.044303 34 H 2.460647 4.204102 3.183742 7.075341 3.778609 35 H 2.119959 4.266605 4.328805 9.790513 5.698879 36 H 3.489976 1.079743 2.208626 6.611322 2.940057 37 H 4.824791 2.751104 2.729306 4.584449 2.161042 38 H 6.861045 5.076201 4.648970 2.674537 3.403880 39 H 6.178829 5.877170 4.633546 2.675692 3.403909 40 H 3.776456 4.024925 2.686437 4.593930 2.150679 41 H 4.904353 7.146062 6.287384 9.749389 6.911046 42 H 7.650468 10.059109 9.630724 13.904956 10.614063 43 H 6.516991 8.771622 8.654426 13.587953 9.854627 44 H 3.359629 5.101703 4.953686 9.786762 6.059954 45 H 2.577063 3.932075 3.507281 8.027709 4.420664 46 H 2.772013 4.805831 4.205022 8.596613 5.107043 47 H 2.697421 4.498342 4.417021 9.471572 5.613258 48 H 3.440230 5.715134 5.413742 10.254564 6.541114 21 22 23 24 25 21 C 0.000000 22 C 1.385488 0.000000 23 C 2.407699 1.399682 0.000000 24 C 2.788662 2.426210 1.399093 0.000000 25 C 2.414002 2.788901 2.407852 1.386109 0.000000 26 C 8.012449 9.048970 9.001785 7.903991 6.700644 27 C 8.687600 9.590352 9.344268 8.133794 7.057051 28 C 10.070734 10.973862 10.705332 9.474973 8.422540 29 C 10.824941 11.827609 11.686135 10.511639 9.377941 30 C 10.298591 11.401414 11.422463 10.342341 9.119398 31 C 8.941714 10.068667 10.149575 9.119919 7.864706 32 H 7.944979 8.374592 8.084748 7.322422 6.836799 33 H 9.052184 10.006795 10.057144 9.160857 8.114622 34 H 5.101735 5.986677 5.822331 4.707914 3.525453 35 H 6.794613 8.062524 8.386177 7.533577 6.160995 36 H 2.939858 4.259973 5.272699 5.282950 4.283247 37 H 1.084436 2.133244 3.385692 3.872854 3.401628 38 H 2.147068 1.083881 2.157138 3.407844 3.872756 39 H 3.872632 3.407981 2.156586 1.083979 2.147722 40 H 3.395265 3.872419 3.390977 2.142523 1.083534 41 H 8.249092 9.037098 8.659037 7.395549 6.420429 42 H 11.903022 12.894682 12.725340 11.531280 10.419448 43 H 11.024766 12.179695 12.284315 11.250887 9.995376 44 H 7.004861 8.155230 8.468692 7.709241 6.484591 45 H 5.347937 6.433759 6.722251 6.013485 4.838942 46 H 6.463869 7.451905 7.324982 6.167325 4.935855 47 H 6.814803 7.973377 8.120476 7.151582 5.835615 48 H 7.845562 8.948519 8.942573 7.830371 6.547888 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824878 2.428752 1.385025 0.000000 30 C 2.442891 2.786027 2.381062 1.390393 0.000000 31 C 1.394830 2.378991 2.720757 2.393893 1.384244 32 H 5.568696 5.505754 6.289083 7.057865 7.108191 33 H 3.043142 3.528161 3.904024 3.892869 3.448071 34 H 3.197010 3.608730 4.993230 5.876813 5.635271 35 H 2.757280 4.038509 4.997003 5.053820 4.098091 36 H 7.297954 8.317915 9.606208 10.030988 9.208550 37 H 8.313841 9.129402 10.497952 11.137714 10.487145 38 H 10.022691 10.608948 11.993344 12.816852 12.344811 39 H 8.128264 8.173532 9.462013 10.591821 10.564242 40 H 5.890900 6.132148 7.476529 8.481539 8.314430 41 H 2.145783 1.081630 2.146197 3.402921 3.867552 42 H 3.907850 3.404514 2.147308 1.083162 2.162454 43 H 3.409950 3.868942 3.377688 2.162441 1.083413 44 H 2.749460 3.989411 4.924499 4.982957 4.054497 45 H 3.461352 4.470508 5.691335 6.121447 5.429679 46 H 3.331765 3.676652 4.769469 5.475803 5.248962 47 H 4.010670 4.741963 5.665982 5.990183 5.427200 48 H 2.668917 3.204256 3.955486 4.271003 3.877352 31 32 33 34 35 31 C 0.000000 32 H 6.411699 0.000000 33 H 2.987308 4.162024 0.000000 34 H 4.435254 5.003234 4.922457 0.000000 35 H 2.822769 7.125056 4.725421 3.495823 0.000000 36 H 7.845490 8.823506 8.546320 5.244162 5.211611 37 H 9.108396 8.413764 9.234243 5.635387 6.808531 38 H 10.997454 9.128606 10.845175 7.009372 8.930240 39 H 9.418090 7.358248 9.431233 4.990131 8.070504 40 H 7.117466 6.472457 7.531021 2.742412 5.620907 41 H 3.366897 5.163624 4.106432 3.168280 4.521037 42 H 3.386790 7.818658 4.655280 6.930089 6.061227 43 H 2.135445 7.901308 3.969761 6.556901 4.570863 44 H 2.817691 5.160222 2.702856 3.630704 2.565696 45 H 4.112232 4.600849 3.799603 2.536187 3.067800 46 H 4.259525 7.382972 6.172129 2.656098 3.061287 47 H 4.434590 8.582186 6.759797 3.898327 2.513954 48 H 3.078743 7.834947 5.639070 3.749818 2.474058 36 37 38 39 40 36 H 0.000000 37 H 2.330013 0.000000 38 H 4.724021 2.457639 0.000000 39 H 6.294272 4.956786 4.302587 0.000000 40 H 4.750641 4.297713 4.956281 2.472414 0.000000 41 H 8.221924 8.802311 10.078014 7.332490 5.450124 42 H 11.094753 12.220762 13.888444 11.570818 9.503540 43 H 9.717505 11.129477 13.091193 11.525437 9.232474 44 H 5.992675 7.014841 8.955740 8.228721 6.059331 45 H 4.838463 5.460431 7.250314 6.583071 4.539761 46 H 5.816286 6.899648 8.478007 6.390612 4.051562 47 H 5.389551 7.002098 8.905433 7.565760 5.169451 48 H 6.712364 8.125931 9.938517 8.093045 5.707066 41 42 43 44 45 41 H 0.000000 42 H 4.287681 0.000000 43 H 4.950549 2.519192 0.000000 44 H 4.472223 5.979885 4.534264 0.000000 45 H 4.540194 7.176665 6.085365 1.772341 0.000000 46 H 3.515650 6.435745 6.083874 4.762141 4.409175 47 H 4.910277 6.909711 6.008280 4.910370 4.851230 48 H 3.561777 5.172298 4.576245 4.425126 4.754850 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774335 1.771382 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321789 0.0730463 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 3127.0977198649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0552592776 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000445 0.000269 -0.000403 Rot= 1.000000 -0.000002 0.000017 0.000014 Ang= 0.00 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 8.99D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3090 1631. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1281 222. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390271 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002424 0.000050001 -0.000018502 2 9 0.000000918 0.000002694 -0.000000313 3 9 0.000001122 0.000000023 -0.000001760 4 8 -0.000006211 -0.000007806 -0.000010072 5 7 0.000020100 -0.000029037 -0.000029567 6 7 -0.000003457 0.000006556 0.000005796 7 7 0.000002791 0.000002297 0.000002309 8 7 -0.000002394 0.000032273 0.000007051 9 7 0.029602737 -0.017255774 0.026612876 10 6 0.000000850 0.000001130 0.000000693 11 6 -0.000006411 0.000010739 0.000013750 12 6 -0.000002979 0.000014363 0.000009233 13 6 -0.000003817 0.000023381 0.000009810 14 6 0.000005042 0.000033295 0.000009179 15 6 0.000012247 0.000005806 -0.000002308 16 6 -0.000036387 -0.000043265 -0.000026422 17 6 0.000013980 -0.000021306 -0.000007527 18 6 -0.000022510 0.000006256 0.000009317 19 6 -0.029024345 0.016915850 -0.026096803 20 6 0.000060235 -0.000038693 0.000054188 21 6 -0.000045453 0.000073248 -0.000130874 22 6 0.000365096 -0.000153475 -0.000173052 23 6 -0.000666410 0.000385917 -0.000605070 24 6 -0.000083809 0.000000646 0.000425262 25 6 -0.000140054 0.000038011 -0.000041611 26 6 -0.000010186 -0.000028768 -0.000009282 27 6 0.000005635 0.000013272 0.000003629 28 6 -0.000001309 0.000003972 0.000002187 29 6 -0.000000662 -0.000000756 -0.000000692 30 6 0.000003315 0.000008765 0.000003907 31 6 -0.000005196 -0.000007014 -0.000002151 32 1 0.000002144 -0.000002422 -0.000001038 33 1 0.000004143 -0.000006073 -0.000005028 34 1 -0.000003481 -0.000001237 0.000011904 35 1 -0.000011099 -0.000014013 0.000000344 36 1 0.000002234 -0.000013469 -0.000006108 37 1 -0.000017679 0.000007472 -0.000012870 38 1 0.000000983 -0.000000726 0.000012706 39 1 0.000006282 -0.000017623 -0.000005546 40 1 -0.000016905 0.000002027 -0.000013380 41 1 -0.000000268 0.000001341 0.000000824 42 1 0.000000517 0.000003192 0.000001145 43 1 -0.000001362 -0.000000433 0.000000035 44 1 -0.000000715 0.000000420 0.000005206 45 1 0.000003852 -0.000003817 -0.000000637 46 1 -0.000001338 0.000000623 0.000000080 47 1 -0.000001611 0.000002011 0.000001244 48 1 -0.000000600 0.000000127 -0.000002064 ------------------------------------------------------------------- Cartesian Forces: Max 0.029602737 RMS 0.005064403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043385818 RMS 0.002691414 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312159 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27645 -0.00002 0.00000 -0.00002 -0.00002 3.27643 R2 3.24697 0.00004 0.00000 0.00004 0.00004 3.24701 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84015 0.00001 0.00000 0.00001 0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46161 0.00002 0.00000 0.00002 0.00002 2.46163 R14 2.60714 0.00001 0.00000 0.00001 0.00001 2.60715 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93592 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95538 -0.00001 0.00000 -0.00001 -0.00001 2.95537 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00006 0.00000 0.00007 0.00007 2.78695 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71320 R33 2.64599 -0.00012 0.00000 -0.00013 -0.00013 2.64585 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61819 0.00015 0.00000 0.00017 0.00017 2.61836 R36 2.04929 0.00001 0.00000 0.00002 0.00002 2.04930 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64390 -0.00030 0.00000 -0.00035 -0.00035 2.64356 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04758 0.00001 0.00000 0.00001 0.00001 2.04759 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86179 -0.00001 0.00000 -0.00001 -0.00001 1.86178 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25687 0.00000 0.00000 0.00000 0.00000 2.25687 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95815 0.00002 0.00000 0.00003 0.00003 1.95817 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A17 1.85921 0.00000 0.00000 0.00000 0.00000 1.85921 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91427 0.00000 0.00000 0.00000 0.00000 1.91428 A22 1.92950 -0.00001 0.00000 -0.00001 -0.00001 1.92949 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90799 0.00000 0.00000 0.00000 0.00000 1.90798 A26 1.92718 0.00001 0.00000 0.00001 0.00001 1.92719 A27 1.94385 0.00000 0.00000 0.00000 0.00000 1.94385 A28 1.92708 -0.00001 0.00000 -0.00002 -0.00002 1.92706 A29 1.88461 0.00001 0.00000 0.00001 0.00001 1.88461 A30 1.91482 0.00001 0.00000 0.00001 0.00001 1.91483 A31 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A32 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14496 0.00001 0.00000 0.00002 0.00002 2.14498 A41 2.15353 -0.00001 0.00000 -0.00001 -0.00001 2.15352 A42 1.92610 0.00002 0.00000 0.00002 0.00002 1.92612 A43 2.10983 0.00000 0.00000 0.00000 0.00000 2.10983 A44 2.24704 -0.00001 0.00000 -0.00001 -0.00001 2.24703 A45 1.99277 -0.00003 0.00000 -0.00003 -0.00003 1.99273 A46 2.08177 0.00001 0.00000 0.00001 0.00001 2.08178 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20863 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09061 0.00004 0.00000 0.00005 0.00005 2.09066 A50 2.07905 -0.00009 0.00000 -0.00010 -0.00010 2.07895 A51 2.10657 -0.00001 0.00000 -0.00001 -0.00001 2.10656 A52 2.10016 -0.00001 0.00000 -0.00002 -0.00002 2.10014 A53 2.07630 0.00003 0.00000 0.00003 0.00003 2.07633 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09349 0.00003 0.00000 0.00003 0.00003 2.09352 A59 2.09783 -0.00007 0.00000 -0.00008 -0.00008 2.09775 A60 2.08836 0.00009 0.00000 0.00011 0.00011 2.08847 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09502 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10631 A64 2.08508 -0.00001 0.00000 -0.00001 -0.00001 2.08506 A65 2.09177 0.00002 0.00000 0.00003 0.00003 2.09180 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14103 0.00002 0.00000 0.00002 0.00002 3.14105 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14235 D1 0.00037 0.00000 0.00000 -0.00001 -0.00001 0.00036 D2 3.12655 0.00002 0.00000 0.00002 0.00002 3.12657 D3 0.00788 0.00000 0.00000 0.00000 0.00000 0.00788 D4 -3.11350 0.00001 0.00000 0.00001 0.00001 -3.11350 D5 1.25113 0.00000 0.00000 0.00000 0.00000 1.25112 D6 -0.86315 0.00000 0.00000 0.00000 0.00000 -0.86315 D7 -2.96341 -0.00001 0.00000 -0.00001 -0.00001 -2.96342 D8 0.00555 0.00000 0.00000 0.00000 0.00000 0.00555 D9 3.08503 0.00001 0.00000 0.00001 0.00001 3.08504 D10 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D11 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D12 -3.07954 -0.00001 0.00000 -0.00001 -0.00001 -3.07955 D13 0.06906 -0.00001 0.00000 -0.00001 -0.00001 0.06904 D14 -1.58810 -0.00001 0.00000 -0.00001 -0.00001 -1.58811 D15 2.55339 -0.00001 0.00000 -0.00001 -0.00001 2.55338 D16 0.50916 -0.00001 0.00000 -0.00001 -0.00001 0.50915 D17 1.47785 0.00000 0.00000 0.00000 0.00000 1.47785 D18 -0.66385 0.00000 0.00000 0.00000 0.00000 -0.66385 D19 -2.70808 0.00000 0.00000 0.00000 0.00000 -2.70808 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13192 0.00000 0.00000 0.00000 0.00000 3.13192 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13566 0.00000 0.00000 0.00000 0.00000 -3.13566 D24 0.00469 0.00000 0.00000 0.00000 0.00000 0.00469 D25 3.13895 0.00000 0.00000 0.00000 0.00000 3.13896 D26 -0.00853 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13462 -0.00002 0.00000 -0.00002 -0.00002 -3.13464 D28 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D29 -3.13638 0.00000 0.00000 0.00001 0.00001 -3.13638 D30 0.94552 0.00000 0.00000 0.00000 0.00000 0.94552 D31 3.06835 0.00000 0.00000 0.00000 0.00000 3.06835 D32 -1.09887 0.00000 0.00000 0.00000 0.00000 -1.09886 D33 3.07076 0.00000 0.00000 0.00000 0.00000 3.07076 D34 -1.08959 0.00000 0.00000 0.00000 0.00000 -1.08960 D35 1.02637 0.00000 0.00000 0.00000 0.00000 1.02638 D36 -1.11716 0.00000 0.00000 0.00000 0.00000 -1.11716 D37 1.00567 0.00000 0.00000 0.00000 0.00000 1.00566 D38 3.12163 0.00000 0.00000 0.00000 0.00000 3.12164 D39 -1.03988 0.00000 0.00000 -0.00001 -0.00001 -1.03989 D40 1.09202 0.00000 0.00000 0.00000 0.00000 1.09201 D41 -3.12825 -0.00001 0.00000 -0.00001 -0.00001 -3.12825 D42 3.12962 0.00000 0.00000 0.00000 0.00000 3.12962 D43 -1.02167 0.00000 0.00000 0.00000 0.00000 -1.02167 D44 1.04125 0.00000 0.00000 0.00000 0.00000 1.04125 D45 1.02524 0.00000 0.00000 0.00000 0.00000 1.02524 D46 -3.12604 0.00000 0.00000 0.00000 0.00000 -3.12605 D47 -1.06312 0.00000 0.00000 0.00000 0.00000 -1.06312 D48 -0.02847 -0.00002 0.00000 -0.00002 -0.00002 -0.02849 D49 -3.13835 -0.00001 0.00000 -0.00001 -0.00001 -3.13836 D50 2.04426 -0.00002 0.00000 -0.00002 -0.00002 2.04424 D51 -1.06562 -0.00001 0.00000 -0.00001 -0.00001 -1.06563 D52 -2.13021 -0.00001 0.00000 -0.00002 -0.00002 -2.13022 D53 1.04310 0.00000 0.00000 0.00000 0.00000 1.04310 D54 1.00569 -0.00001 0.00000 -0.00001 -0.00001 1.00568 D55 3.10253 -0.00001 0.00000 -0.00001 -0.00001 3.10252 D56 -1.08949 -0.00001 0.00000 -0.00001 -0.00001 -1.08950 D57 -1.13328 0.00001 0.00000 0.00001 0.00001 -1.13327 D58 0.96356 0.00001 0.00000 0.00001 0.00001 0.96357 D59 3.05473 0.00001 0.00000 0.00001 0.00001 3.05474 D60 3.08336 0.00000 0.00000 0.00000 0.00000 3.08336 D61 -1.10299 0.00000 0.00000 0.00000 0.00000 -1.10299 D62 0.98818 0.00000 0.00000 0.00000 0.00000 0.98818 D63 2.37460 -0.00003 0.00000 -0.00003 -0.00003 2.37457 D64 -0.78390 -0.00001 0.00000 -0.00001 -0.00001 -0.78390 D65 -1.75970 -0.00003 0.00000 -0.00004 -0.00004 -1.75974 D66 1.36499 -0.00001 0.00000 -0.00001 -0.00001 1.36498 D67 0.31480 -0.00003 0.00000 -0.00003 -0.00003 0.31477 D68 -2.84369 -0.00001 0.00000 -0.00001 -0.00001 -2.84370 D69 -0.01443 0.00000 0.00000 0.00000 0.00000 -0.01443 D70 3.13780 -0.00001 0.00000 -0.00001 -0.00001 3.13779 D71 3.10493 -0.00001 0.00000 -0.00001 -0.00001 3.10492 D72 -0.02603 -0.00001 0.00000 -0.00001 -0.00001 -0.02604 D73 2.84278 -0.00005 0.00000 -0.00006 -0.00006 2.84272 D74 -0.29705 -0.00005 0.00000 -0.00006 -0.00006 -0.29711 D75 -0.30994 -0.00005 0.00000 -0.00005 -0.00005 -0.30999 D76 2.83342 -0.00004 0.00000 -0.00005 -0.00005 2.83337 D77 3.13186 0.00001 0.00000 0.00001 0.00001 3.13187 D78 -0.02854 0.00000 0.00000 0.00000 0.00000 -0.02854 D79 -0.01148 0.00001 0.00000 0.00001 0.00001 -0.01148 D80 3.11130 0.00000 0.00000 0.00000 0.00000 3.11130 D81 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D82 -0.00019 -0.00001 0.00000 -0.00001 -0.00001 -0.00019 D83 0.00779 0.00000 0.00000 0.00000 0.00000 0.00779 D84 -3.14005 0.00000 0.00000 0.00000 0.00000 -3.14005 D85 0.00723 0.00000 0.00000 0.00000 0.00000 0.00722 D86 3.13922 0.00000 0.00000 -0.00001 -0.00001 3.13921 D87 -3.11581 0.00000 0.00000 0.00000 0.00000 -3.11581 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D91 0.00658 0.00000 0.00000 0.00000 0.00000 0.00657 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14097 0.00001 0.00000 0.00001 0.00001 3.14098 D94 0.00206 0.00001 0.00000 0.00001 0.00001 0.00207 D95 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D96 3.13985 0.00001 0.00000 0.00001 0.00001 3.13985 D97 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D99 3.13897 0.00000 0.00000 -0.00001 -0.00001 3.13897 D100 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D101 -3.10993 0.00001 0.00000 0.00001 0.00001 -3.10992 D102 0.02580 0.00001 0.00000 0.00001 0.00001 0.02581 D103 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D104 3.13738 0.00000 0.00000 0.00000 0.00000 3.13738 D105 -0.02245 -0.00001 0.00000 -0.00001 -0.00001 -0.02246 D106 3.10874 -0.00001 0.00000 -0.00001 -0.00001 3.10873 D107 -3.13327 0.00000 0.00000 0.00000 0.00000 -3.13327 D108 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D109 3.13959 0.00000 0.00000 0.00000 0.00000 3.13958 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00390 0.00000 0.00000 0.00000 0.00000 0.00390 D112 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D113 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D116 3.13991 0.00000 0.00000 0.00000 0.00000 3.13991 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D120 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00832 0.00000 0.00000 0.00000 0.00000 -0.00832 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043386 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032994 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.082445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994697 7.921986 6.672868 2 9 0 -2.010338 10.815666 2.838896 3 9 0 2.399946 9.471094 -0.009656 4 8 0 1.072183 8.392551 4.462923 5 7 0 1.122366 11.162930 5.087079 6 7 0 2.149737 10.896798 5.925061 7 7 0 2.716859 12.531962 4.469291 8 7 0 -0.510861 7.360893 6.486056 9 7 0 3.796024 4.287758 11.990523 10 6 0 3.076947 11.742398 5.515735 11 6 0 1.481058 12.132873 4.227673 12 6 0 -0.102786 10.394993 5.143298 13 6 0 -0.065119 9.168838 4.189960 14 6 0 -1.365826 8.319453 4.370343 15 6 0 -1.375527 7.104485 3.431427 16 6 0 -1.498818 7.858993 5.798522 17 6 0 -2.210831 7.231929 8.037324 18 6 0 -0.891293 7.007766 7.764334 19 6 0 2.998486 4.752905 11.273113 20 6 0 0.109853 6.432392 8.681755 21 6 0 -0.115624 6.388618 10.062913 22 6 0 0.825755 5.835744 10.916121 23 6 0 2.018310 5.323456 10.392687 24 6 0 2.259435 5.370023 9.015503 25 6 0 1.308647 5.921536 8.170888 26 6 0 0.058441 9.653877 2.748142 27 6 0 1.181686 9.326487 1.990854 28 6 0 1.304312 9.801719 0.695321 29 6 0 0.343159 10.604102 0.103155 30 6 0 -0.783142 10.937006 0.847343 31 6 0 -0.904017 10.460838 2.141477 32 1 0 4.045260 11.795915 5.992731 33 1 0 0.819222 12.512449 3.462575 34 1 0 0.912433 7.953788 5.317441 35 1 0 -2.220540 8.957591 4.135263 36 1 0 -2.759927 7.016297 8.941667 37 1 0 -1.025065 6.804163 10.482745 38 1 0 0.645564 5.807179 11.984545 39 1 0 3.184704 4.973953 8.612968 40 1 0 1.489654 5.953836 7.103063 41 1 0 1.955757 8.706134 2.422017 42 1 0 0.473999 10.958427 -0.912017 43 1 0 -1.566989 11.561578 0.435909 44 1 0 -0.941433 11.047105 4.897253 45 1 0 -0.211405 10.059426 6.175041 46 1 0 -0.495249 6.483751 3.610909 47 1 0 -2.271280 6.502040 3.598949 48 1 0 -1.368394 7.427307 2.387968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903233 0.000000 3 F 8.726858 5.419661 0.000000 4 O 4.652398 4.243923 4.788546 0.000000 5 N 5.474363 3.871531 5.520075 2.840262 0.000000 6 N 5.989485 5.180465 6.108691 3.093578 1.352232 7 N 7.663518 5.286800 5.434180 4.454181 2.190507 8 N 2.553266 5.242677 7.424286 2.768287 4.368072 9 N 9.359432 12.652260 13.146113 8.996299 10.103166 10 C 7.266317 5.822780 6.012246 4.043386 2.083247 11 C 6.613844 3.981656 5.087669 3.769951 1.344630 12 C 4.101036 3.020925 5.802603 2.419346 1.447026 13 C 4.037562 2.884665 4.879003 1.403775 2.488242 14 C 2.848302 2.998634 5.889967 2.440861 3.845798 15 C 3.714427 3.811423 5.629928 2.952013 5.044961 16 C 1.733813 4.214611 7.178729 2.945938 4.277002 17 C 1.718245 6.317200 9.540808 4.990147 5.938595 18 C 2.539961 6.325527 8.794041 4.083158 5.337405 19 C 8.192898 11.531756 12.244200 7.958414 9.103585 20 C 3.986571 7.605741 9.487827 4.750457 6.027011 21 C 4.704538 8.681884 10.829884 6.065189 7.006111 22 C 6.078935 9.903767 11.621809 6.945628 7.902190 23 C 6.761631 10.171240 11.205235 6.743634 7.940506 24 C 6.293358 9.275584 9.914233 5.592068 7.091065 25 C 4.976408 7.962305 8.983963 4.462156 6.084142 26 C 5.265414 2.374413 3.622361 2.357772 2.979900 27 C 6.429313 3.622961 2.346723 2.644873 3.600368 28 C 7.599075 4.075525 1.344143 4.029201 4.601471 29 C 7.841949 3.614967 2.350916 4.942672 5.075328 30 C 6.922288 2.342439 3.607686 4.794675 4.653748 31 C 5.599126 1.355080 4.064867 3.684059 3.643588 32 H 8.064175 6.897668 6.643832 4.770995 3.124770 33 H 6.776748 3.357745 4.879028 4.247146 2.133569 34 H 4.135682 4.782898 5.735231 0.973773 3.224240 35 H 2.848024 2.275345 6.228397 3.356881 4.116368 36 H 2.454147 7.227786 10.619628 6.052957 6.864736 37 H 4.432171 8.688575 11.354897 6.569602 7.261095 38 H 6.777745 10.760188 12.663451 7.964983 8.745653 39 H 7.116171 9.718743 9.756524 5.776888 7.415427 40 H 4.916105 7.353261 7.986895 3.618280 5.597656 41 H 6.572034 4.511521 2.587566 2.245960 3.719266 42 H 8.875941 4.501296 2.595321 5.985944 6.037496 43 H 7.361022 2.554856 4.506133 5.764096 5.387480 44 H 4.139453 2.330870 6.142180 3.360052 2.075744 45 H 3.544460 3.864961 6.739122 2.712456 2.044584 46 H 4.206109 4.653707 5.514967 2.612717 5.166282 47 H 3.462450 4.387840 6.607395 3.936906 5.954431 48 H 4.609766 3.477988 4.911827 3.345676 5.238698 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460507 6.420707 0.000000 9 N 9.120279 11.211620 7.634957 0.000000 10 C 1.319964 1.359455 5.745562 9.900081 0.000000 11 C 2.203665 1.320930 5.642680 11.276822 2.087686 12 C 2.436560 3.601572 3.342946 9.969128 3.473459 13 C 3.301819 4.373561 2.956249 9.979085 4.272408 14 C 4.628070 5.867140 2.475084 10.048204 5.724221 15 C 5.746942 6.876212 3.184988 10.389274 6.758632 16 C 4.749339 6.432373 1.302638 8.895502 6.008197 17 C 6.075152 8.068664 2.304987 7.770343 7.393466 18 C 5.268335 7.375148 1.379645 6.872413 6.574181 19 C 8.189595 10.338522 6.483289 1.169233 9.055748 20 C 5.629512 7.857868 2.463431 5.397708 6.857368 21 C 6.525133 8.777940 3.727658 4.840484 7.715718 22 C 7.230344 9.485632 4.872175 3.517541 8.313880 23 C 7.144165 9.356129 5.080317 2.604998 8.130695 24 C 6.333096 8.495330 4.246905 3.518970 7.316000 25 C 5.523079 7.706012 2.867231 4.842095 6.637708 26 C 4.001398 4.279359 4.421978 11.321942 4.597050 27 C 4.345225 4.332952 5.189905 11.498562 4.674765 28 C 5.409632 4.867480 6.541032 12.813819 5.490434 29 C 6.102785 5.330501 7.210352 13.897049 6.169711 30 C 5.864011 5.283219 6.682650 13.760513 6.110878 31 C 4.881699 4.776926 5.351597 12.537982 5.373647 32 H 2.099047 2.151112 6.377385 9.612910 1.080750 33 H 3.231786 2.148229 6.119567 12.216088 3.147343 34 H 3.249836 4.993494 1.934671 8.141554 4.367838 35 H 5.105215 6.104556 3.316425 10.941274 6.142004 36 H 6.947158 8.967714 3.347696 7.727933 8.254825 37 H 6.899384 9.108858 4.067908 5.643455 8.116887 38 H 8.055067 10.295242 5.829642 3.497724 9.109553 39 H 6.586053 8.632058 4.886557 3.500350 7.444214 40 H 5.124088 7.191281 2.522413 5.655301 6.208588 41 H 4.136177 4.405402 4.940678 10.698829 4.477394 42 H 7.039712 6.038619 8.285149 14.899974 6.978965 43 H 6.662341 5.963319 7.440796 14.668997 6.885018 44 H 3.261029 3.971278 4.037059 10.883324 4.124721 45 H 2.517672 4.194967 2.732853 9.120935 3.752377 46 H 5.641475 6.901834 3.006009 9.667230 6.636439 47 H 6.653577 7.873943 3.488852 10.589322 7.729098 48 H 6.076647 6.861392 4.187374 11.346235 6.940028 11 12 13 14 15 11 C 0.000000 12 C 2.523324 0.000000 13 C 3.343290 1.553618 0.000000 14 C 4.761016 2.549626 1.563915 0.000000 15 C 5.837703 3.921456 2.560097 1.535515 0.000000 16 C 5.441808 2.968083 2.521638 1.506454 2.487493 17 C 7.222378 4.777469 4.812267 3.917077 4.682763 18 C 6.663538 4.354867 4.257810 3.669451 4.360954 19 C 10.315267 8.889638 8.891412 8.911549 9.281916 20 C 7.363052 5.316775 5.262602 4.932231 5.497637 21 C 8.342415 6.344589 6.497980 6.139745 6.787962 22 C 9.209701 7.414473 7.559392 7.336146 7.904175 23 C 9.201315 7.601027 7.589563 7.529741 7.946656 24 C 8.322579 6.769370 6.566613 6.589322 6.884999 25 C 7.359306 5.583033 5.317894 5.229431 5.573746 26 C 3.218427 2.512374 1.526227 2.537866 3.003755 27 C 3.601220 3.567839 2.532872 3.628485 3.681288 28 C 4.235921 4.702808 3.806360 4.778340 4.684323 29 C 4.543523 5.064152 4.350706 5.133142 5.126265 30 C 4.240676 4.383138 3.849034 4.427487 4.660111 31 C 3.582806 3.107609 2.563063 3.125162 3.626485 32 H 3.131150 4.459867 5.200648 6.633082 7.612801 33 H 1.080501 2.856318 3.534245 4.814529 5.836435 34 H 4.356108 2.649618 1.924361 2.494227 3.084335 35 H 4.877785 2.750843 2.166439 1.092254 2.154863 36 H 8.147824 5.736165 5.871469 4.953659 5.682173 37 H 8.590793 6.500334 6.790606 6.306637 7.066407 38 H 10.043979 8.271077 8.518297 8.266395 8.883898 39 H 8.566408 7.227300 6.908068 7.063962 7.223797 40 H 6.815309 5.108857 4.608657 4.606263 4.797307 41 H 3.902342 3.807258 2.724638 3.870195 3.831663 42 H 5.367486 6.108763 5.433548 6.184858 6.094188 43 H 4.898413 5.065997 4.698268 5.102119 5.373590 44 H 2.737826 1.090466 2.189995 2.810307 4.228633 45 H 3.309963 1.090365 2.180619 2.759915 4.196937 46 H 6.016541 4.219011 2.780288 2.168974 1.091977 47 H 6.795706 4.716191 3.511161 2.172070 1.092418 48 H 5.800538 4.242731 2.824647 2.173878 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431545 0.000000 18 C 2.226677 1.365999 0.000000 19 C 7.735934 6.614596 5.703185 0.000000 20 C 3.596672 2.537740 1.474792 4.228476 0.000000 21 C 4.718078 3.033822 2.503692 3.719923 1.400126 22 C 5.973859 4.411084 3.775666 2.453720 2.420928 23 C 6.317079 5.203426 4.267427 1.435766 2.792711 24 C 5.537906 4.940325 3.764933 2.454350 2.420892 25 C 4.154963 3.757885 2.486950 3.720894 1.399666 26 C 3.866715 6.244268 5.750311 10.263456 6.751916 27 C 4.882312 7.242662 6.557955 10.506129 7.368363 28 C 6.137945 8.536103 7.911876 11.842737 8.749984 29 C 6.585264 8.991410 8.552845 12.886242 9.542011 30 C 5.873715 8.213509 7.955840 12.698052 9.081135 31 C 4.527401 6.847965 6.598513 11.454117 7.748002 32 H 6.802490 8.009308 7.101725 8.864658 7.175351 33 H 5.699527 7.615343 7.192533 11.223379 8.044262 34 H 2.460600 4.204001 3.183656 7.075825 3.778543 35 H 2.119960 4.266625 4.328841 9.791145 5.698943 36 H 3.489971 1.079740 2.208615 6.611952 2.940092 37 H 4.824837 2.751201 2.729306 4.584899 2.160976 38 H 6.861137 5.076363 4.649035 2.674672 3.403865 39 H 6.178992 5.877212 4.633609 2.675801 3.403892 40 H 3.776561 4.024917 2.686439 4.594359 2.150613 41 H 4.904337 7.146007 6.287328 9.749729 6.910976 42 H 7.650479 10.059116 9.630722 13.905357 10.614050 43 H 6.517008 8.771654 8.654454 13.588473 9.854660 44 H 3.359616 5.101665 4.953677 9.787313 6.059970 45 H 2.577034 3.931990 3.507239 8.028256 4.420656 46 H 2.772019 4.805845 4.205042 8.597173 5.107080 47 H 2.697432 4.498396 4.417075 9.472207 5.613338 48 H 3.440239 5.715165 5.413774 10.255139 6.541164 21 22 23 24 25 21 C 0.000000 22 C 1.385579 0.000000 23 C 2.407695 1.399503 0.000000 24 C 2.788460 2.425836 1.398909 0.000000 25 C 2.413808 2.788700 2.407844 1.386196 0.000000 26 C 8.012371 9.048911 9.001817 7.904150 6.700714 27 C 8.687475 9.590222 9.344249 8.133931 7.057098 28 C 10.070613 10.973728 10.705304 9.475104 8.422585 29 C 10.824858 11.827525 11.686138 10.511785 9.378001 30 C 10.298551 11.401391 11.422508 10.342505 9.119476 31 C 8.941682 10.068663 10.149638 9.120090 7.864791 32 H 7.944696 8.374283 8.084607 7.322459 6.836794 33 H 9.052055 10.006687 10.057132 9.160976 8.114671 34 H 5.101584 5.986555 5.822348 4.708070 3.525507 35 H 6.794654 8.062622 8.386307 7.533761 6.161092 36 H 2.939985 4.260199 5.272829 5.282960 4.283211 37 H 1.084444 2.133351 3.385666 3.872660 3.401459 38 H 2.147126 1.083889 2.156950 3.407477 3.872562 39 H 3.872439 3.407614 2.156392 1.083987 2.147775 40 H 3.395094 3.872224 3.390942 2.142622 1.083540 41 H 8.248927 9.036916 8.658985 7.395669 6.420457 42 H 11.902937 12.894590 12.725335 11.531422 10.419505 43 H 11.024753 12.179706 12.284379 11.251058 9.995462 44 H 7.004820 8.155244 8.468768 7.709396 6.484674 45 H 5.347855 6.433741 6.722319 6.013632 4.839018 46 H 6.463862 7.451918 7.325079 6.167521 4.935943 47 H 6.814877 7.973492 8.120623 7.151776 5.835708 48 H 7.845578 8.948562 8.942678 7.830567 6.547982 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824880 2.428752 1.385025 0.000000 30 C 2.442892 2.786026 2.381061 1.390394 0.000000 31 C 1.394831 2.378991 2.720758 2.393894 1.384244 32 H 5.568699 5.505738 6.289051 7.057838 7.108180 33 H 3.043129 3.528129 3.903980 3.892829 3.448047 34 H 3.197014 3.608736 4.993236 5.876820 5.635277 35 H 2.757295 4.038529 4.997032 5.053854 4.098123 36 H 7.297930 8.317878 9.606187 10.030991 9.208568 37 H 8.313780 9.129298 10.497857 11.137659 10.487130 38 H 10.022622 10.608808 11.993201 12.816760 12.344781 39 H 8.128431 8.173679 9.462152 10.591972 10.564409 40 H 5.891011 6.132234 7.476610 8.481635 8.314543 41 H 2.145782 1.081630 2.146197 3.402921 3.867552 42 H 3.907852 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868941 3.377687 2.162441 1.083413 44 H 2.749456 3.989400 4.924488 4.982951 4.054498 45 H 3.461348 4.470495 5.691322 6.121439 5.429678 46 H 3.331762 3.676662 4.769485 5.475816 5.248968 47 H 4.010679 4.741988 5.666021 5.990223 5.427229 48 H 2.668932 3.204293 3.955532 4.271043 3.877374 31 32 33 34 35 31 C 0.000000 32 H 6.411703 0.000000 33 H 2.987300 4.162023 0.000000 34 H 4.435260 5.003255 4.922460 0.000000 35 H 2.822793 7.125063 4.725429 3.495809 0.000000 36 H 7.845498 8.823352 8.546253 5.244057 5.211629 37 H 9.108384 8.413442 9.234106 5.635237 6.808593 38 H 10.997442 9.128239 10.845035 7.009239 8.930335 39 H 9.418266 7.358354 9.431383 4.990304 8.070680 40 H 7.117588 6.472546 7.531138 2.742524 5.621024 41 H 3.366897 5.163601 4.106398 3.168285 4.521050 42 H 3.386791 7.818622 4.655235 6.930096 6.061264 43 H 2.135445 7.901300 3.969744 6.556908 4.570897 44 H 2.817695 5.160223 2.702858 3.630700 2.565699 45 H 4.112236 4.600851 3.799604 2.536178 3.067794 46 H 4.259524 7.382980 6.172118 2.656093 3.061284 47 H 4.434603 8.582190 6.759794 3.898309 2.513948 48 H 3.078751 7.834967 5.639070 3.749822 2.474058 36 37 38 39 40 36 H 0.000000 37 H 2.330165 0.000000 38 H 4.724240 2.457719 0.000000 39 H 6.294271 4.956600 4.302212 0.000000 40 H 4.750603 4.297571 4.956094 2.472485 0.000000 41 H 8.221865 8.802166 10.077822 7.332624 5.450192 42 H 11.094763 12.220708 13.888345 11.570964 9.503631 43 H 9.717541 11.129492 13.091199 11.525610 9.232593 44 H 5.992630 7.014789 8.955730 8.228895 6.059469 45 H 4.838369 5.460319 7.250265 6.583242 4.539900 46 H 5.816301 6.899674 8.478030 6.390786 4.051640 47 H 5.389608 7.002212 8.905562 7.565924 5.169522 48 H 6.712397 8.125983 9.938569 8.093224 5.707160 41 42 43 44 45 41 H 0.000000 42 H 4.287681 0.000000 43 H 4.950548 2.519192 0.000000 44 H 4.472208 5.979877 4.534269 0.000000 45 H 4.540174 7.176655 6.085369 1.772341 0.000000 46 H 3.515663 6.435762 6.083879 4.762138 4.409172 47 H 4.910300 6.909758 6.008308 4.910367 4.851220 48 H 3.561816 5.172342 4.576261 4.425126 4.754850 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774336 1.771383 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320322 0.0729947 0.0654937 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2198387664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1773882176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000610 -0.000231 0.000349 Rot= 1.000000 0.000000 -0.000014 -0.000017 Ang= 0.00 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 5.55D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3269 3007. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2597 2506. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438231 A.U. after 11 cycles NFock= 11 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 0.000011365 0.000024875 0.000027014 2 9 0.000000369 0.000001206 0.000001877 3 9 -0.000001938 0.000000707 0.000000565 4 8 -0.000010510 -0.000014416 0.000000243 5 7 0.000017604 -0.000030804 -0.000028665 6 7 -0.000002466 0.000004979 0.000007427 7 7 -0.000000650 0.000000634 0.000002125 8 7 0.000010351 0.000015968 0.000008648 9 7 -0.015240686 0.008880531 -0.013705229 10 6 0.000000700 0.000000210 0.000001590 11 6 -0.000005061 0.000013667 0.000011299 12 6 -0.000000054 0.000017039 0.000008678 13 6 0.000000923 0.000029258 0.000007901 14 6 0.000004119 0.000037315 0.000005441 15 6 0.000010917 0.000000040 0.000000664 16 6 0.000000656 -0.000055963 -0.000013528 17 6 -0.000014615 -0.000010107 -0.000002750 18 6 0.000014995 0.000007448 -0.000003849 19 6 0.014944173 -0.008710646 0.013434904 20 6 -0.000036399 0.000008493 -0.000027430 21 6 0.000042885 0.000002985 0.000072501 22 6 -0.000184124 0.000081173 0.000088642 23 6 0.000340698 -0.000203385 0.000309510 24 6 0.000050130 0.000012897 -0.000218735 25 6 0.000055896 -0.000056475 0.000015556 26 6 -0.000012607 -0.000029317 -0.000011513 27 6 0.000006359 0.000012229 0.000004780 28 6 0.000002020 0.000003012 0.000000646 29 6 -0.000001774 -0.000000381 -0.000000034 30 6 0.000004156 0.000008258 0.000003619 31 6 -0.000004828 -0.000006726 -0.000002620 32 1 0.000001933 -0.000002484 -0.000001004 33 1 0.000004298 -0.000005756 -0.000004935 34 1 0.000006158 0.000006685 -0.000002021 35 1 -0.000011346 -0.000013592 0.000001476 36 1 -0.000003598 -0.000011843 -0.000002321 37 1 0.000007691 -0.000007200 0.000005192 38 1 0.000001829 0.000001401 -0.000007113 39 1 -0.000012267 -0.000010320 -0.000001226 40 1 0.000003429 -0.000008655 0.000004368 41 1 0.000000267 0.000001371 -0.000000003 42 1 0.000000444 0.000003121 0.000001334 43 1 -0.000001300 -0.000000456 0.000000189 44 1 -0.000000823 0.000000200 0.000005100 45 1 0.000004681 -0.000001370 0.000000572 46 1 -0.000001534 0.000000894 -0.000000343 47 1 -0.000001449 0.000001336 -0.000000038 48 1 -0.000001015 0.000001969 0.000001496 ------------------------------------------------------------------- Cartesian Forces: Max 0.015240686 RMS 0.002607492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022337708 RMS 0.001385719 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312241 RMS(Int)= 0.00000008 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 3.27643 0.00001 0.00000 0.00002 0.00002 3.27645 R2 3.24701 -0.00002 0.00000 -0.00004 -0.00004 3.24697 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84016 -0.00001 0.00000 -0.00001 -0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46163 -0.00001 0.00000 -0.00002 -0.00002 2.46161 R14 2.60715 -0.00001 0.00000 -0.00002 -0.00002 2.60713 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95537 0.00000 0.00000 0.00001 0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58137 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78695 -0.00003 0.00000 -0.00007 -0.00007 2.78688 R32 2.71320 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64585 0.00006 0.00000 0.00013 0.00013 2.64599 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61836 -0.00008 0.00000 -0.00017 -0.00017 2.61819 R36 2.04930 -0.00001 0.00000 -0.00001 -0.00001 2.04929 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64356 0.00016 0.00000 0.00035 0.00035 2.64390 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04759 0.00000 0.00000 -0.00001 -0.00001 2.04758 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56307 A2 1.86178 0.00001 0.00000 0.00001 0.00001 1.86179 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25687 0.00000 0.00000 0.00000 0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95817 -0.00001 0.00000 -0.00003 -0.00003 1.95815 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A17 1.85921 0.00000 0.00000 0.00000 0.00000 1.85921 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A22 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90798 0.00000 0.00000 0.00000 0.00000 1.90798 A26 1.92719 0.00000 0.00000 0.00000 0.00000 1.92719 A27 1.94385 0.00000 0.00000 0.00000 0.00000 1.94385 A28 1.92706 0.00001 0.00000 0.00001 0.00001 1.92708 A29 1.88461 0.00000 0.00000 0.00000 0.00000 1.88461 A30 1.91483 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A32 1.88971 0.00000 0.00000 -0.00001 -0.00001 1.88971 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14498 -0.00001 0.00000 -0.00001 -0.00001 2.14497 A41 2.15352 0.00001 0.00000 0.00001 0.00001 2.15353 A42 1.92612 -0.00001 0.00000 -0.00002 -0.00002 1.92610 A43 2.10983 0.00000 0.00000 0.00001 0.00001 2.10984 A44 2.24703 0.00000 0.00000 0.00001 0.00001 2.24704 A45 1.99273 0.00002 0.00000 0.00004 0.00004 1.99277 A46 2.08178 -0.00001 0.00000 -0.00001 -0.00001 2.08176 A47 2.20863 -0.00001 0.00000 -0.00002 -0.00002 2.20860 A48 2.11358 -0.00002 0.00000 -0.00005 -0.00005 2.11352 A49 2.09066 -0.00002 0.00000 -0.00006 -0.00006 2.09060 A50 2.07895 0.00005 0.00000 0.00011 0.00011 2.07906 A51 2.10656 0.00001 0.00000 0.00001 0.00001 2.10657 A52 2.10014 0.00001 0.00000 0.00001 0.00001 2.10015 A53 2.07633 -0.00001 0.00000 -0.00003 -0.00003 2.07631 A54 2.08828 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09520 0.00002 0.00000 0.00006 0.00006 2.09525 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09352 -0.00002 0.00000 -0.00003 -0.00003 2.09349 A59 2.09775 0.00004 0.00000 0.00009 0.00009 2.09783 A60 2.08847 -0.00005 0.00000 -0.00011 -0.00011 2.08836 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A64 2.08506 0.00001 0.00000 0.00001 0.00001 2.08507 A65 2.09180 -0.00001 0.00000 -0.00002 -0.00002 2.09177 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14105 -0.00001 0.00000 -0.00002 -0.00002 3.14103 A85 3.14235 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.12657 0.00002 0.00000 0.00004 0.00004 3.12660 D3 0.00788 0.00000 0.00000 0.00000 0.00000 0.00789 D4 -3.11350 0.00001 0.00000 0.00002 0.00002 -3.11348 D5 1.25112 0.00000 0.00000 -0.00001 -0.00001 1.25112 D6 -0.86315 0.00000 0.00000 -0.00001 -0.00001 -0.86316 D7 -2.96342 0.00000 0.00000 -0.00001 -0.00001 -2.96343 D8 0.00555 0.00000 0.00000 0.00000 0.00000 0.00554 D9 3.08504 0.00001 0.00000 0.00002 0.00002 3.08505 D10 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D11 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D12 -3.07955 -0.00001 0.00000 -0.00002 -0.00002 -3.07956 D13 0.06904 -0.00001 0.00000 -0.00002 -0.00002 0.06902 D14 -1.58811 -0.00001 0.00000 -0.00002 -0.00002 -1.58812 D15 2.55338 -0.00001 0.00000 -0.00002 -0.00002 2.55336 D16 0.50915 -0.00001 0.00000 -0.00002 -0.00002 0.50913 D17 1.47785 0.00000 0.00000 0.00001 0.00001 1.47786 D18 -0.66385 0.00000 0.00000 0.00000 0.00000 -0.66385 D19 -2.70808 0.00000 0.00000 0.00001 0.00001 -2.70807 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00273 D21 3.13192 0.00000 0.00000 0.00000 0.00000 3.13192 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13566 0.00000 0.00000 0.00000 0.00000 -3.13566 D24 0.00469 0.00000 0.00000 0.00000 0.00000 0.00468 D25 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00852 D27 -3.13464 -0.00002 0.00000 -0.00003 -0.00003 -3.13468 D28 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D29 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D30 0.94552 0.00000 0.00000 0.00000 0.00000 0.94552 D31 3.06835 0.00000 0.00000 0.00000 0.00000 3.06835 D32 -1.09886 0.00000 0.00000 0.00000 0.00000 -1.09886 D33 3.07076 0.00000 0.00000 0.00000 0.00000 3.07076 D34 -1.08960 0.00000 0.00000 0.00001 0.00001 -1.08959 D35 1.02638 0.00000 0.00000 0.00000 0.00000 1.02638 D36 -1.11716 0.00000 0.00000 0.00000 0.00000 -1.11716 D37 1.00566 0.00000 0.00000 0.00001 0.00001 1.00567 D38 3.12164 0.00000 0.00000 0.00000 0.00000 3.12164 D39 -1.03989 0.00000 0.00000 0.00000 0.00000 -1.03989 D40 1.09201 0.00000 0.00000 0.00000 0.00000 1.09201 D41 -3.12825 0.00000 0.00000 0.00000 0.00000 -3.12826 D42 3.12962 0.00000 0.00000 -0.00001 -0.00001 3.12961 D43 -1.02167 0.00000 0.00000 -0.00001 -0.00001 -1.02168 D44 1.04125 0.00000 0.00000 -0.00001 -0.00001 1.04124 D45 1.02524 0.00000 0.00000 0.00000 0.00000 1.02524 D46 -3.12605 0.00000 0.00000 0.00000 0.00000 -3.12605 D47 -1.06312 0.00000 0.00000 -0.00001 -0.00001 -1.06313 D48 -0.02849 -0.00002 0.00000 -0.00003 -0.00003 -0.02852 D49 -3.13836 -0.00001 0.00000 -0.00001 -0.00001 -3.13837 D50 2.04424 -0.00002 0.00000 -0.00004 -0.00004 2.04420 D51 -1.06563 -0.00001 0.00000 -0.00001 -0.00001 -1.06565 D52 -2.13022 -0.00002 0.00000 -0.00004 -0.00004 -2.13026 D53 1.04310 -0.00001 0.00000 -0.00002 -0.00002 1.04308 D54 1.00568 0.00000 0.00000 0.00000 0.00000 1.00568 D55 3.10252 0.00000 0.00000 0.00000 0.00000 3.10252 D56 -1.08950 0.00000 0.00000 0.00000 0.00000 -1.08949 D57 -1.13327 0.00000 0.00000 -0.00001 -0.00001 -1.13328 D58 0.96357 0.00000 0.00000 -0.00001 -0.00001 0.96356 D59 3.05474 0.00000 0.00000 0.00000 0.00000 3.05473 D60 3.08336 0.00000 0.00000 0.00000 0.00000 3.08336 D61 -1.10299 0.00000 0.00000 0.00000 0.00000 -1.10299 D62 0.98818 0.00000 0.00000 0.00000 0.00000 0.98818 D63 2.37457 -0.00003 0.00000 -0.00007 -0.00007 2.37450 D64 -0.78390 -0.00001 0.00000 -0.00002 -0.00002 -0.78392 D65 -1.75974 -0.00003 0.00000 -0.00007 -0.00007 -1.75980 D66 1.36498 -0.00001 0.00000 -0.00002 -0.00002 1.36496 D67 0.31477 -0.00003 0.00000 -0.00007 -0.00007 0.31470 D68 -2.84370 -0.00001 0.00000 -0.00002 -0.00002 -2.84372 D69 -0.01443 0.00000 0.00000 0.00000 0.00000 -0.01443 D70 3.13779 0.00000 0.00000 0.00000 0.00000 3.13779 D71 3.10492 -0.00001 0.00000 -0.00002 -0.00002 3.10491 D72 -0.02604 -0.00001 0.00000 -0.00002 -0.00002 -0.02606 D73 2.84272 -0.00004 0.00000 -0.00010 -0.00010 2.84262 D74 -0.29711 -0.00004 0.00000 -0.00010 -0.00010 -0.29720 D75 -0.30999 -0.00004 0.00000 -0.00009 -0.00009 -0.31008 D76 2.83337 -0.00004 0.00000 -0.00009 -0.00009 2.83328 D77 3.13187 0.00000 0.00000 0.00001 0.00001 3.13188 D78 -0.02854 0.00000 0.00000 0.00000 0.00000 -0.02853 D79 -0.01148 0.00000 0.00000 0.00001 0.00001 -0.01147 D80 3.11130 0.00000 0.00000 0.00000 0.00000 3.11130 D81 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13553 D82 -0.00019 -0.00001 0.00000 -0.00001 -0.00001 -0.00021 D83 0.00779 0.00000 0.00000 0.00000 0.00000 0.00779 D84 -3.14005 0.00000 0.00000 -0.00001 -0.00001 -3.14006 D85 0.00722 0.00000 0.00000 -0.00001 -0.00001 0.00721 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D87 -3.11581 0.00000 0.00000 -0.00001 -0.00001 -3.11581 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13859 0.00000 0.00000 0.00001 0.00001 3.13860 D90 0.00080 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00657 0.00000 0.00000 0.00000 0.00000 0.00658 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14098 0.00000 0.00000 0.00000 0.00000 3.14097 D94 0.00207 0.00000 0.00000 0.00001 0.00001 0.00208 D95 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00443 D96 3.13985 0.00001 0.00000 0.00002 0.00002 3.13987 D97 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13897 -0.00001 0.00000 -0.00002 -0.00002 3.13895 D100 0.00365 0.00000 0.00000 -0.00001 -0.00001 0.00364 D101 -3.10992 0.00001 0.00000 0.00002 0.00002 -3.10989 D102 0.02581 0.00001 0.00000 0.00001 0.00001 0.02582 D103 0.00165 0.00000 0.00000 0.00000 0.00000 0.00166 D104 3.13738 0.00000 0.00000 -0.00001 -0.00001 3.13737 D105 -0.02246 -0.00001 0.00000 -0.00002 -0.00002 -0.02248 D106 3.10873 -0.00001 0.00000 -0.00002 -0.00002 3.10871 D107 -3.13327 0.00000 0.00000 0.00000 0.00000 -3.13327 D108 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D109 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00390 0.00000 0.00000 0.00001 0.00001 0.00391 D112 -3.13585 0.00000 0.00000 0.00001 0.00001 -3.13584 D113 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13991 0.00000 0.00000 0.00000 0.00000 3.13991 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14029 D120 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D121 3.13232 0.00000 0.00000 -0.00001 -0.00001 3.13231 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00832 0.00000 0.00000 -0.00001 -0.00001 -0.00833 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022338 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032934 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.440283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994105 7.921559 6.673506 2 9 0 -2.010309 10.815201 2.839459 3 9 0 2.399907 9.471150 -0.009441 4 8 0 1.072576 8.392382 4.463212 5 7 0 1.122584 11.162761 5.087372 6 7 0 2.150040 10.896722 5.925279 7 7 0 2.716904 12.531939 4.469468 8 7 0 -0.510263 7.360541 6.486476 9 7 0 3.778597 4.298399 11.974070 10 6 0 3.077142 11.742406 5.515884 11 6 0 1.481123 12.132739 4.227941 12 6 0 -0.102500 10.394725 5.143696 13 6 0 -0.064815 9.168575 4.190351 14 6 0 -1.365443 8.319084 4.370843 15 6 0 -1.375124 7.104123 3.431916 16 6 0 -1.498289 7.858595 5.799026 17 6 0 -2.210124 7.231554 8.037894 18 6 0 -0.890603 7.007433 7.764777 19 6 0 2.999066 4.752996 11.272925 20 6 0 0.110603 6.432117 8.682109 21 6 0 -0.114794 6.388494 10.063356 22 6 0 0.826555 5.835722 10.916517 23 6 0 2.019169 5.323300 10.392869 24 6 0 2.260222 5.369719 9.015480 25 6 0 1.309361 5.921175 8.171053 26 6 0 0.058581 9.653629 2.748526 27 6 0 1.181806 9.326371 1.991151 28 6 0 1.304288 9.801642 0.695619 29 6 0 0.343007 10.603936 0.103539 30 6 0 -0.783275 10.936707 0.847814 31 6 0 -0.904006 10.460500 2.141948 32 1 0 4.045487 11.796010 5.992807 33 1 0 0.819196 12.512254 3.462889 34 1 0 0.912953 7.953607 5.317739 35 1 0 -2.220226 8.957157 4.135843 36 1 0 -2.759137 7.015905 8.942286 37 1 0 -1.024181 6.804107 10.483216 38 1 0 0.646474 5.807261 11.984955 39 1 0 3.185414 4.973579 8.612861 40 1 0 1.490201 5.953393 7.103202 41 1 0 1.955977 8.706097 2.422248 42 1 0 0.473738 10.958298 -0.911635 43 1 0 -1.567219 11.561204 0.436450 44 1 0 -0.941222 11.046769 4.897726 45 1 0 -0.210998 10.059150 6.175449 46 1 0 -0.494782 6.483458 3.611320 47 1 0 -2.270815 6.501604 3.599504 48 1 0 -1.368102 7.426959 2.388461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903156 0.000000 3 F 8.726877 5.419660 0.000000 4 O 4.652416 4.243914 4.788546 0.000000 5 N 5.474335 3.871554 5.520019 2.840260 0.000000 6 N 5.989464 5.180486 6.108649 3.093588 1.352232 7 N 7.663486 5.286839 5.434109 4.454188 2.190505 8 N 2.553272 5.242667 7.424332 2.768334 4.368130 9 N 9.332350 12.626213 13.124888 8.971970 10.079706 10 C 7.266293 5.822811 6.012194 4.043399 2.083246 11 C 6.613811 3.981694 5.087595 3.769952 1.344630 12 C 4.101007 3.020935 5.802573 2.419348 1.447024 13 C 4.037555 2.884655 4.879002 1.403776 2.488240 14 C 2.848302 2.998598 5.889991 2.440869 3.845801 15 C 3.714459 3.811374 5.629975 2.952019 5.044960 16 C 1.733824 4.214585 7.178758 2.945959 4.277024 17 C 1.718223 6.317134 9.540848 4.990190 5.938595 18 C 2.539925 6.325472 8.794079 4.083196 5.337431 19 C 8.192224 11.531154 12.243845 7.957932 9.103149 20 C 3.986494 7.605673 9.487871 4.750487 6.027042 21 C 4.704445 8.681785 10.829946 6.065231 7.006079 22 C 6.078759 9.903630 11.621891 6.945660 7.902146 23 C 6.761474 10.171120 11.205253 6.743600 7.940495 24 C 6.293225 9.275449 9.914154 5.591971 7.091092 25 C 4.976344 7.962260 8.983991 4.462176 6.084257 26 C 5.265400 2.374411 3.622359 2.357770 2.979896 27 C 6.429322 3.622960 2.346721 2.644872 3.600336 28 C 7.599081 4.075525 1.344141 4.029201 4.601429 29 C 7.841934 3.614968 2.350915 4.942670 5.075294 30 C 6.922252 2.342440 3.607685 4.794672 4.653735 31 C 5.599085 1.355080 4.064865 3.684054 3.643592 32 H 8.064155 6.897699 6.643786 4.771011 3.124769 33 H 6.776711 3.357790 4.878938 4.247140 2.133570 34 H 4.135726 4.782892 5.735226 0.973766 3.224233 35 H 2.847997 2.275303 6.228419 3.356887 4.116366 36 H 2.454135 7.227716 10.619670 6.053001 6.864731 37 H 4.432064 8.688402 11.354882 6.569585 7.260963 38 H 6.777578 10.760021 12.663497 7.964988 8.745554 39 H 7.116048 9.718655 9.756499 5.776840 7.415545 40 H 4.916027 7.353248 7.986982 3.618373 5.597877 41 H 6.572063 4.511520 2.587565 2.245963 3.719224 42 H 8.875927 4.501297 2.595320 5.985943 6.037457 43 H 7.360971 2.554859 4.506132 5.764093 5.387474 44 H 4.139404 2.330887 6.142150 3.360053 2.075744 45 H 3.544438 3.864966 6.739098 2.712460 2.044581 46 H 4.206154 4.653665 5.515020 2.612723 5.166283 47 H 3.462500 4.387785 6.607445 3.936914 5.954434 48 H 4.609786 3.477933 4.911878 3.345675 5.238688 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460575 6.420770 0.000000 9 N 9.098238 11.190953 7.608201 0.000000 10 C 1.319964 1.359456 5.745631 9.879952 0.000000 11 C 2.203667 1.320928 5.642737 11.254235 2.087687 12 C 2.436557 3.601570 3.342994 9.943949 3.473455 13 C 3.301825 4.373567 2.956282 9.953729 4.272417 14 C 4.628079 5.867149 2.475085 10.021782 5.724231 15 C 5.746951 6.876219 3.184976 10.363461 6.758644 16 C 4.749365 6.432397 1.302628 8.868578 6.008222 17 C 6.075165 8.068665 2.305008 7.743491 7.393478 18 C 5.268381 7.375184 1.379636 6.845323 6.574230 19 C 8.189232 10.338210 6.482651 1.142774 9.055466 20 C 5.629575 7.857925 2.463382 5.370655 6.857442 21 C 6.525126 8.777927 3.727645 4.814335 7.715720 22 C 7.230339 9.485631 4.872106 3.492325 8.313898 23 C 7.144195 9.356174 5.080185 2.578024 8.130758 24 C 6.333186 8.495421 4.246742 3.493772 7.316124 25 C 5.523251 7.706173 2.867159 4.815960 6.637899 26 C 4.001405 4.279368 4.422004 11.297242 4.597061 27 C 4.345209 4.332925 5.189945 11.475300 4.674748 28 C 5.409606 4.867436 6.541070 12.791065 5.490403 29 C 6.102765 5.330470 7.210380 13.873449 6.169691 30 C 5.864008 5.283218 6.682665 13.735770 6.110880 31 C 4.881709 4.776945 5.351608 12.512749 5.373665 32 H 2.099047 2.151112 6.377457 9.594838 1.080750 33 H 3.231788 2.148228 6.119615 12.192853 3.147344 34 H 3.249833 4.993488 1.934739 8.116601 4.367834 35 H 5.105215 6.104558 3.316419 10.914564 6.142006 36 H 6.947165 8.967706 3.347717 7.701852 8.254829 37 H 6.899273 9.108728 4.067881 5.618531 8.116775 38 H 8.054998 10.295170 5.829578 3.476633 9.109500 39 H 6.586252 8.632266 4.886422 3.479291 7.444462 40 H 5.124392 7.191566 2.522355 5.630374 6.208916 41 H 4.136148 4.405358 4.940730 10.676473 4.477362 42 H 7.039685 6.038576 8.285177 14.876752 6.978935 43 H 6.662342 5.963327 7.440803 14.643865 6.885026 44 H 3.261025 3.971275 4.037094 10.857800 4.124716 45 H 2.517661 4.194958 2.732908 9.095445 3.752366 46 H 5.641488 6.901845 3.006000 9.642191 6.636456 47 H 6.653589 7.873952 3.488828 10.563278 7.729112 48 H 6.076649 6.861391 4.187365 11.320790 6.940033 11 12 13 14 15 11 C 0.000000 12 C 2.523323 0.000000 13 C 3.343293 1.553619 0.000000 14 C 4.761021 2.549631 1.563920 0.000000 15 C 5.837704 3.921458 2.560097 1.535515 0.000000 16 C 5.441830 2.968105 2.521652 1.506455 2.487490 17 C 7.222373 4.777459 4.812275 3.917075 4.682787 18 C 6.663562 4.354873 4.257814 3.669427 4.360939 19 C 10.314871 8.889109 8.890869 8.910929 9.281311 20 C 7.363086 5.316770 5.262591 4.932178 5.497591 21 C 8.342384 6.344532 6.497963 6.139707 6.787970 22 C 9.209666 7.414386 7.559349 7.336061 7.904143 23 C 9.201321 7.600964 7.589490 7.529616 7.946535 24 C 8.322618 6.769332 6.566504 6.589147 6.884772 25 C 7.359427 5.583089 5.317890 5.229353 5.573620 26 C 3.218428 2.512372 1.526226 2.537867 3.003751 27 C 3.601183 3.567823 2.532873 3.628503 3.681315 28 C 4.235868 4.702785 3.806359 4.778358 4.684355 29 C 4.543482 5.064132 4.350703 5.133150 5.126282 30 C 4.240666 4.383127 3.849030 4.427482 4.660104 31 C 3.582819 3.107609 2.563058 3.125150 3.626464 32 H 3.131151 4.459864 5.200658 6.633095 7.612818 33 H 1.080501 2.856320 3.534242 4.814530 5.836427 34 H 4.356102 2.649621 1.924365 2.494248 3.084355 35 H 4.877785 2.750843 2.166441 1.092254 2.154866 36 H 8.147812 5.736151 5.871477 4.953660 5.682204 37 H 8.590654 6.500192 6.790525 6.306561 7.066399 38 H 10.043883 8.270950 8.518228 8.266303 8.883872 39 H 8.566546 7.227331 6.908008 7.063811 7.223566 40 H 6.815536 5.108992 4.608706 4.606190 4.797146 41 H 3.902293 3.807240 2.724642 3.870223 3.831708 42 H 5.367436 6.108739 5.433545 6.184869 6.094210 43 H 4.898412 5.065989 4.698262 5.102108 5.373574 44 H 2.737827 1.090466 2.189996 2.810309 4.228632 45 H 3.309960 1.090366 2.180621 2.759923 4.196945 46 H 6.016544 4.219014 2.780288 2.168974 1.091976 47 H 6.795708 4.716197 3.511163 2.172071 1.092418 48 H 5.800529 4.242724 2.824640 2.173874 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431547 0.000000 18 C 2.226642 1.366001 0.000000 19 C 7.735276 6.613949 5.702553 0.000000 20 C 3.596601 2.537693 1.474754 4.227882 0.000000 21 C 4.718025 3.033752 2.503683 3.719413 1.400196 22 C 5.973745 4.410922 3.775580 2.453390 2.420920 23 C 6.316931 5.203293 4.267311 1.435250 2.792633 24 C 5.537732 4.940252 3.764846 2.454036 2.420886 25 C 4.154876 3.757871 2.486937 3.720397 1.399736 26 C 3.866724 6.244269 5.750312 10.262945 6.751908 27 C 4.882334 7.242689 6.557981 10.505689 7.368385 28 C 6.137966 8.536126 7.911899 11.842317 8.750006 29 C 6.585275 8.991409 8.552847 12.885780 9.542010 30 C 5.873715 8.213483 7.955821 12.697532 9.081109 31 C 4.527395 6.847936 6.598489 11.453572 7.747968 32 H 6.802518 8.009327 7.101784 8.864462 7.175445 33 H 5.699545 7.615329 7.192545 11.222948 8.044279 34 H 2.460640 4.204071 3.183717 7.075310 3.778582 35 H 2.119956 4.266593 4.328797 9.790501 5.698871 36 H 3.489978 1.079743 2.208624 6.611319 2.940053 37 H 4.824764 2.751139 2.729303 4.584453 2.161040 38 H 6.861027 5.076224 4.648970 2.674537 3.403879 39 H 6.178839 5.877148 4.633543 2.675691 3.403908 40 H 3.776472 4.024892 2.686431 4.593932 2.150678 41 H 4.904370 7.146059 6.287376 9.749335 6.911025 42 H 7.650492 10.059115 9.630726 13.904911 10.614052 43 H 6.517001 8.771611 8.654422 13.587930 9.854619 44 H 3.359631 5.101630 4.953663 9.786756 6.059942 45 H 2.577063 3.931985 3.507250 8.027704 4.420649 46 H 2.772019 4.805893 4.205048 8.596607 5.107057 47 H 2.697428 4.498424 4.417051 9.471571 5.613275 48 H 3.440234 5.715179 5.413758 10.254556 6.541122 21 22 23 24 25 21 C 0.000000 22 C 1.385489 0.000000 23 C 2.407699 1.399682 0.000000 24 C 2.788664 2.426211 1.399093 0.000000 25 C 2.414003 2.788903 2.407852 1.386109 0.000000 26 C 8.012360 9.048883 9.001758 7.904039 6.700706 27 C 8.687507 9.590255 9.344229 8.133835 7.057111 28 C 10.070643 10.973764 10.705291 9.475011 8.422598 29 C 10.824855 11.827518 11.686101 10.511681 9.377999 30 C 10.298510 11.401333 11.422439 10.342388 9.119458 31 C 8.941632 10.068589 10.149556 9.119969 7.864767 32 H 7.944718 8.374335 8.084708 7.322632 6.837019 33 H 9.052012 10.006633 10.057118 9.160984 8.114763 34 H 5.101639 5.986586 5.822300 4.707961 3.525524 35 H 6.794577 8.062492 8.386165 7.533591 6.161014 36 H 2.939897 4.260001 5.272695 5.282921 4.283213 37 H 1.084436 2.133247 3.385695 3.872856 3.401629 38 H 2.147069 1.083881 2.157138 3.407845 3.872757 39 H 3.872634 3.407982 2.156586 1.083979 2.147722 40 H 3.395266 3.872421 3.390978 2.142525 1.083534 41 H 8.248994 9.036994 8.658991 7.395587 6.420488 42 H 11.902936 12.894590 12.725304 11.531320 10.419505 43 H 11.024690 12.179619 12.284295 11.250936 9.995435 44 H 7.004729 8.155114 8.468684 7.709347 6.484712 45 H 5.347783 6.433629 6.722243 6.013607 4.839086 46 H 6.463913 7.451939 7.324980 6.167285 4.935814 47 H 6.814880 7.973442 8.120478 7.151521 5.835547 48 H 7.845584 8.948535 8.942568 7.830348 6.547866 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824878 2.428752 1.385025 0.000000 30 C 2.442891 2.786027 2.381062 1.390393 0.000000 31 C 1.394830 2.378991 2.720757 2.393893 1.384244 32 H 5.568714 5.505727 6.289028 7.057823 7.108185 33 H 3.043121 3.528080 3.903910 3.892771 3.448026 34 H 3.197012 3.608733 4.993232 5.876816 5.635273 35 H 2.757297 4.038545 4.997048 5.053862 4.098119 36 H 7.297931 8.317906 9.606209 10.030988 9.208539 37 H 8.313698 9.129258 10.497810 11.137575 10.487010 38 H 10.022565 10.608809 11.993202 12.816717 12.344687 39 H 8.128369 8.173633 9.462111 10.591920 10.564343 40 H 5.891052 6.132304 7.476677 8.481680 8.314565 41 H 2.145783 1.081630 2.146197 3.402921 3.867552 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409950 3.868942 3.377688 2.162441 1.083413 44 H 2.749456 3.989385 4.924465 4.982928 4.054485 45 H 3.461348 4.470483 5.691304 6.121422 5.429669 46 H 3.331758 3.676690 4.769519 5.475834 5.248964 47 H 4.010675 4.742014 5.666053 5.990240 5.427220 48 H 2.668920 3.204318 3.955566 4.271060 3.877364 31 32 33 34 35 31 C 0.000000 32 H 6.411722 0.000000 33 H 2.987307 4.162024 0.000000 34 H 4.435257 5.003254 4.922451 0.000000 35 H 2.822781 7.125066 4.725428 3.495826 0.000000 36 H 7.845466 8.823364 8.546233 5.244127 5.211600 37 H 9.108260 8.413346 9.233957 5.635245 6.808472 38 H 10.997337 9.128212 10.844924 7.009249 8.930195 39 H 9.418194 7.358667 9.431480 4.990238 8.070535 40 H 7.117604 6.472916 7.531320 2.742618 5.620951 41 H 3.366897 5.163575 4.106341 3.168282 4.521074 42 H 3.386790 7.818598 4.655167 6.930092 6.061274 43 H 2.135445 7.901310 3.969737 6.556904 4.570885 44 H 2.817696 5.160216 2.702864 3.630706 2.565696 45 H 4.112235 4.600838 3.799605 2.536187 3.067797 46 H 4.259505 7.383003 6.172111 2.656111 3.061286 47 H 4.434580 8.582209 6.759789 3.898336 2.513953 48 H 3.078722 7.834977 5.639051 3.749832 2.474059 36 37 38 39 40 36 H 0.000000 37 H 2.330107 0.000000 38 H 4.724071 2.457644 0.000000 39 H 6.294228 4.956788 4.302588 0.000000 40 H 4.750583 4.297712 4.956283 2.472418 0.000000 41 H 8.221919 8.802165 10.077868 7.332592 5.450290 42 H 11.094760 12.220625 13.888306 11.570915 9.503677 43 H 9.717493 11.129347 13.091076 11.525538 9.232603 44 H 5.992590 7.014610 8.955559 8.228912 6.059573 45 H 4.838361 5.460166 7.250116 6.583284 4.540049 46 H 5.816357 6.899712 8.478058 6.390539 4.051465 47 H 5.389646 7.002220 8.905530 7.565648 5.169301 48 H 6.712418 8.125963 9.938542 8.093005 5.707020 41 42 43 44 45 41 H 0.000000 42 H 4.287681 0.000000 43 H 4.950549 2.519192 0.000000 44 H 4.472192 5.979851 4.534259 0.000000 45 H 4.540160 7.176635 6.085361 1.772341 0.000000 46 H 3.515713 6.435786 6.083866 4.762138 4.409180 47 H 4.910345 6.909781 6.008287 4.910369 4.851234 48 H 3.561858 5.172366 4.576241 4.425117 4.754850 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774335 1.771383 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321788 0.0730466 0.0655453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1004339213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0579732733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000450 0.000269 -0.000403 Rot= 1.000000 -0.000002 0.000017 0.000014 Ang= 0.00 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 6.77D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 2997 2529. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2367 81. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390276 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002188 0.000049012 -0.000018838 2 9 0.000000968 0.000002789 -0.000000273 3 9 0.000001060 -0.000000087 -0.000001807 4 8 -0.000005690 -0.000007009 -0.000009827 5 7 0.000019553 -0.000028089 -0.000028658 6 7 -0.000003334 0.000006368 0.000005590 7 7 0.000002831 0.000002220 0.000002232 8 7 -0.000002588 0.000031537 0.000006754 9 7 0.029602946 -0.017255652 0.026612629 10 6 0.000000883 0.000001057 0.000000631 11 6 -0.000006195 0.000010335 0.000013382 12 6 -0.000002744 0.000013789 0.000009094 13 6 -0.000003999 0.000022558 0.000009464 14 6 0.000004680 0.000032016 0.000009058 15 6 0.000012211 0.000005627 -0.000002109 16 6 -0.000035803 -0.000040339 -0.000025403 17 6 0.000013897 -0.000021736 -0.000007685 18 6 -0.000022491 0.000006549 0.000009515 19 6 -0.029024557 0.016915730 -0.026096564 20 6 0.000060261 -0.000038818 0.000054051 21 6 -0.000045232 0.000073678 -0.000130830 22 6 0.000364742 -0.000154164 -0.000173137 23 6 -0.000666343 0.000386029 -0.000605043 24 6 -0.000084048 0.000000149 0.000425195 25 6 -0.000140428 0.000037254 -0.000041682 26 6 -0.000010114 -0.000028065 -0.000009049 27 6 0.000005781 0.000013511 0.000003747 28 6 -0.000001366 0.000003872 0.000002147 29 6 -0.000000608 -0.000000659 -0.000000650 30 6 0.000003104 0.000008397 0.000003753 31 6 -0.000005052 -0.000006772 -0.000002052 32 1 0.000002130 -0.000002392 -0.000001011 33 1 0.000004056 -0.000005894 -0.000004862 34 1 -0.000003797 -0.000001797 0.000011552 35 1 -0.000010904 -0.000013891 -0.000000060 36 1 0.000002316 -0.000013045 -0.000005956 37 1 -0.000017581 0.000007652 -0.000012843 38 1 0.000000950 -0.000000798 0.000012699 39 1 0.000006619 -0.000016915 -0.000005461 40 1 -0.000016598 0.000002652 -0.000013303 41 1 -0.000000377 0.000001148 0.000000743 42 1 0.000000452 0.000003079 0.000001097 43 1 -0.000001305 -0.000000335 0.000000076 44 1 -0.000000646 0.000000448 0.000005067 45 1 0.000003770 -0.000003770 -0.000000636 46 1 -0.000001350 0.000000614 0.000000087 47 1 -0.000001619 0.000002021 0.000001238 48 1 -0.000000632 0.000000135 -0.000002063 ------------------------------------------------------------------- Cartesian Forces: Max 0.029602946 RMS 0.005064396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043385761 RMS 0.002691410 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312157 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27645 -0.00002 0.00000 -0.00002 -0.00002 3.27643 R2 3.24697 0.00004 0.00000 0.00004 0.00004 3.24701 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84015 0.00001 0.00000 0.00001 0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46161 0.00002 0.00000 0.00002 0.00002 2.46163 R14 2.60713 0.00001 0.00000 0.00001 0.00001 2.60715 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95538 -0.00001 0.00000 -0.00001 -0.00001 2.95537 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00006 0.00000 0.00007 0.00007 2.78695 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71320 R33 2.64599 -0.00012 0.00000 -0.00013 -0.00013 2.64585 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61819 0.00015 0.00000 0.00017 0.00017 2.61837 R36 2.04929 0.00001 0.00000 0.00002 0.00002 2.04930 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64390 -0.00030 0.00000 -0.00035 -0.00035 2.64356 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04758 0.00001 0.00000 0.00001 0.00001 2.04759 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86179 -0.00001 0.00000 -0.00001 -0.00001 1.86179 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95815 0.00002 0.00000 0.00003 0.00003 1.95817 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95463 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A17 1.85921 0.00000 0.00000 0.00000 0.00000 1.85921 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A22 1.92949 -0.00001 0.00000 -0.00001 -0.00001 1.92949 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86905 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90798 0.00000 0.00000 0.00000 0.00000 1.90798 A26 1.92719 0.00001 0.00000 0.00001 0.00001 1.92720 A27 1.94385 0.00000 0.00000 0.00000 0.00000 1.94385 A28 1.92708 -0.00001 0.00000 -0.00002 -0.00002 1.92706 A29 1.88461 0.00001 0.00000 0.00001 0.00001 1.88462 A30 1.91483 0.00001 0.00000 0.00001 0.00001 1.91484 A31 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A32 1.88971 0.00000 0.00000 0.00000 0.00000 1.88971 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14497 0.00001 0.00000 0.00002 0.00002 2.14498 A41 2.15353 -0.00001 0.00000 -0.00001 -0.00001 2.15352 A42 1.92610 0.00002 0.00000 0.00002 0.00002 1.92612 A43 2.10984 0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24704 -0.00001 0.00000 -0.00001 -0.00001 2.24702 A45 1.99277 -0.00003 0.00000 -0.00003 -0.00003 1.99274 A46 2.08176 0.00001 0.00000 0.00001 0.00001 2.08178 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20863 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09060 0.00004 0.00000 0.00005 0.00005 2.09065 A50 2.07906 -0.00009 0.00000 -0.00010 -0.00010 2.07895 A51 2.10657 -0.00001 0.00000 -0.00001 -0.00001 2.10656 A52 2.10015 -0.00001 0.00000 -0.00002 -0.00002 2.10014 A53 2.07631 0.00003 0.00000 0.00003 0.00003 2.07634 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09349 0.00003 0.00000 0.00003 0.00003 2.09352 A59 2.09783 -0.00007 0.00000 -0.00008 -0.00008 2.09775 A60 2.08836 0.00009 0.00000 0.00011 0.00011 2.08847 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09502 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10631 A64 2.08507 -0.00001 0.00000 -0.00001 -0.00001 2.08506 A65 2.09177 0.00002 0.00000 0.00003 0.00003 2.09180 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14103 0.00002 0.00000 0.00002 0.00002 3.14105 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14235 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00035 D2 3.12660 0.00002 0.00000 0.00002 0.00002 3.12662 D3 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D4 -3.11348 0.00001 0.00000 0.00001 0.00001 -3.11347 D5 1.25112 0.00000 0.00000 0.00000 0.00000 1.25111 D6 -0.86316 0.00000 0.00000 0.00000 0.00000 -0.86316 D7 -2.96343 0.00000 0.00000 -0.00001 -0.00001 -2.96343 D8 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D9 3.08505 0.00001 0.00000 0.00001 0.00001 3.08506 D10 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D11 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D12 -3.07956 -0.00001 0.00000 -0.00001 -0.00001 -3.07957 D13 0.06902 -0.00001 0.00000 -0.00001 -0.00001 0.06901 D14 -1.58812 -0.00001 0.00000 -0.00001 -0.00001 -1.58813 D15 2.55336 -0.00001 0.00000 -0.00001 -0.00001 2.55335 D16 0.50913 -0.00001 0.00000 -0.00001 -0.00001 0.50912 D17 1.47786 0.00000 0.00000 0.00000 0.00000 1.47786 D18 -0.66385 0.00000 0.00000 0.00000 0.00000 -0.66384 D19 -2.70807 0.00000 0.00000 0.00000 0.00000 -2.70807 D20 -0.00273 0.00000 0.00000 0.00000 0.00000 -0.00273 D21 3.13192 0.00000 0.00000 0.00000 0.00000 3.13192 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13566 0.00000 0.00000 0.00000 0.00000 -3.13566 D24 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D25 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D26 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00851 D27 -3.13468 -0.00002 0.00000 -0.00002 -0.00002 -3.13469 D28 0.01500 0.00000 0.00000 0.00000 0.00000 0.01500 D29 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D30 0.94552 0.00000 0.00000 0.00000 0.00000 0.94552 D31 3.06835 0.00000 0.00000 0.00000 0.00000 3.06835 D32 -1.09886 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2.04418 D51 -1.06565 -0.00001 0.00000 -0.00001 -0.00001 -1.06565 D52 -2.13026 -0.00001 0.00000 -0.00002 -0.00002 -2.13027 D53 1.04308 0.00000 0.00000 0.00000 0.00000 1.04308 D54 1.00568 -0.00001 0.00000 -0.00001 -0.00001 1.00568 D55 3.10252 -0.00001 0.00000 -0.00001 -0.00001 3.10252 D56 -1.08949 -0.00001 0.00000 -0.00001 -0.00001 -1.08950 D57 -1.13328 0.00001 0.00000 0.00001 0.00001 -1.13327 D58 0.96356 0.00001 0.00000 0.00001 0.00001 0.96357 D59 3.05473 0.00001 0.00000 0.00001 0.00001 3.05474 D60 3.08336 0.00000 0.00000 0.00000 0.00000 3.08336 D61 -1.10299 0.00000 0.00000 0.00000 0.00000 -1.10299 D62 0.98818 0.00000 0.00000 0.00000 0.00000 0.98818 D63 2.37450 -0.00003 0.00000 -0.00003 -0.00003 2.37447 D64 -0.78392 -0.00001 0.00000 -0.00001 -0.00001 -0.78393 D65 -1.75980 -0.00003 0.00000 -0.00003 -0.00003 -1.75983 D66 1.36496 -0.00001 0.00000 -0.00001 -0.00001 1.36495 D67 0.31470 -0.00003 0.00000 -0.00003 -0.00003 0.31467 D68 -2.84372 -0.00001 0.00000 -0.00001 -0.00001 -2.84373 D69 -0.01443 0.00000 0.00000 0.00000 0.00000 -0.01443 D70 3.13779 -0.00001 0.00000 -0.00001 -0.00001 3.13778 D71 3.10491 -0.00001 0.00000 -0.00001 -0.00001 3.10490 D72 -0.02606 -0.00001 0.00000 -0.00001 -0.00001 -0.02607 D73 2.84262 -0.00005 0.00000 -0.00006 -0.00006 2.84256 D74 -0.29720 -0.00005 0.00000 -0.00006 -0.00006 -0.29726 D75 -0.31008 -0.00005 0.00000 -0.00005 -0.00005 -0.31014 D76 2.83328 -0.00004 0.00000 -0.00005 -0.00005 2.83323 D77 3.13188 0.00001 0.00000 0.00001 0.00001 3.13189 D78 -0.02853 0.00000 0.00000 0.00000 0.00000 -0.02853 D79 -0.01147 0.00000 0.00000 0.00001 0.00001 -0.01146 D80 3.11130 0.00000 0.00000 0.00000 0.00000 3.11130 D81 -3.13553 0.00000 0.00000 0.00000 0.00000 -3.13554 D82 -0.00021 -0.00001 0.00000 -0.00001 -0.00001 -0.00021 D83 0.00779 0.00000 0.00000 0.00000 0.00000 0.00779 D84 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14007 D85 0.00721 0.00000 0.00000 0.00000 0.00000 0.00721 D86 3.13921 0.00000 0.00000 0.00000 0.00000 3.13920 D87 -3.11581 0.00000 0.00000 0.00000 0.00000 -3.11581 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13860 0.00000 0.00000 0.00000 0.00000 3.13859 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00658 0.00000 0.00000 0.00000 0.00000 0.00658 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14097 0.00001 0.00000 0.00001 0.00001 3.14098 D94 0.00208 0.00001 0.00000 0.00001 0.00001 0.00209 D95 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00442 D96 3.13987 0.00000 0.00000 0.00001 0.00001 3.13987 D97 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13895 0.00000 0.00000 0.00000 0.00000 3.13894 D100 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D101 -3.10989 0.00001 0.00000 0.00001 0.00001 -3.10988 D102 0.02582 0.00001 0.00000 0.00001 0.00001 0.02583 D103 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D104 3.13737 0.00000 0.00000 0.00000 0.00000 3.13737 D105 -0.02248 -0.00001 0.00000 -0.00001 -0.00001 -0.02249 D106 3.10871 -0.00001 0.00000 -0.00001 -0.00001 3.10870 D107 -3.13327 0.00000 0.00000 0.00000 0.00000 -3.13326 D108 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D109 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D112 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D113 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13991 0.00000 0.00000 0.00000 0.00000 3.13991 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14029 0.00000 0.00000 0.00000 0.00000 -3.14028 D120 0.00033 0.00000 0.00000 0.00000 0.00000 0.00034 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00833 0.00000 0.00000 0.00000 0.00000 -0.00833 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043386 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032993 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.081105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994680 7.922043 6.672889 2 9 0 -2.010389 10.815563 2.838844 3 9 0 2.400070 9.471254 -0.009562 4 8 0 1.072167 8.392533 4.462929 5 7 0 1.122313 11.162914 5.087085 6 7 0 2.149666 10.896813 5.925099 7 7 0 2.716788 12.531988 4.469342 8 7 0 -0.510875 7.360825 6.486026 9 7 0 3.796056 4.287758 11.990482 10 6 0 3.076866 11.742436 5.515798 11 6 0 1.481004 12.132866 4.227689 12 6 0 -0.102832 10.394964 5.143291 13 6 0 -0.065139 9.168809 4.189954 14 6 0 -1.365838 8.319408 4.370323 15 6 0 -1.375516 7.104448 3.431397 16 6 0 -1.498829 7.858943 5.798500 17 6 0 -2.210809 7.231993 8.037347 18 6 0 -0.891290 7.007760 7.764325 19 6 0 2.998510 4.752902 11.273078 20 6 0 0.109858 6.432381 8.681740 21 6 0 -0.115503 6.388834 10.062923 22 6 0 0.825887 5.835970 10.916127 23 6 0 2.018327 5.323450 10.392658 24 6 0 2.259331 5.369779 9.015444 25 6 0 1.308539 5.921296 8.170836 26 6 0 0.058439 9.653858 2.748140 27 6 0 1.181729 9.326535 1.990891 28 6 0 1.304389 9.801808 0.695376 29 6 0 0.343226 10.604166 0.103191 30 6 0 -0.783121 10.937001 0.847341 31 6 0 -0.904029 10.460793 2.141458 32 1 0 4.045164 11.795978 5.992821 33 1 0 0.819182 12.512419 3.462566 34 1 0 0.912419 7.953773 5.317449 35 1 0 -2.220561 8.957534 4.135245 36 1 0 -2.759889 7.016398 8.941708 37 1 0 -1.024854 6.804557 10.482773 38 1 0 0.645792 5.807588 11.984572 39 1 0 3.184503 4.973511 8.612882 40 1 0 1.489446 5.953410 7.102988 41 1 0 1.955814 8.706213 2.422072 42 1 0 0.474095 10.958528 -0.911965 43 1 0 -1.566978 11.561550 0.435891 44 1 0 -0.941484 11.047066 4.897237 45 1 0 -0.211456 10.059397 6.175034 46 1 0 -0.495230 6.483726 3.610879 47 1 0 -2.271261 6.501988 3.598909 48 1 0 -1.368381 7.427279 2.387940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903182 0.000000 3 F 8.726886 5.419661 0.000000 4 O 4.652368 4.243922 4.788543 0.000000 5 N 5.474272 3.871571 5.519981 2.840263 0.000000 6 N 5.989386 5.180504 6.108611 3.093600 1.352232 7 N 7.663425 5.286855 5.434057 4.454201 2.190507 8 N 2.553266 5.242680 7.424297 2.768278 4.368091 9 N 9.359429 12.652253 13.146044 8.996266 10.103146 10 C 7.266219 5.822829 6.012148 4.043414 2.083247 11 C 6.613758 3.981709 5.087549 3.769957 1.344630 12 C 4.100951 3.020953 5.802556 2.419348 1.447026 13 C 4.037525 2.884665 4.879002 1.403775 2.488241 14 C 2.848304 2.998610 5.890009 2.440859 3.845799 15 C 3.714489 3.811372 5.630011 2.952011 5.044957 16 C 1.733813 4.214601 7.178757 2.945928 4.276999 17 C 1.718245 6.317165 9.540820 4.990115 5.938509 18 C 2.539960 6.325513 8.794042 4.083133 5.337369 19 C 8.192895 11.531749 12.244139 7.958382 9.103564 20 C 3.986569 7.605733 9.487811 4.750432 6.026985 21 C 4.704542 8.681811 10.829791 6.065089 7.005925 22 C 6.078939 9.903702 11.621705 6.945533 7.902020 23 C 6.761627 10.171232 11.205186 6.743603 7.940484 24 C 6.293349 9.275638 9.914265 5.592119 7.091208 25 C 4.976397 7.962366 8.984017 4.462226 6.084304 26 C 5.265394 2.374413 3.622361 2.357770 2.979889 27 C 6.429316 3.622961 2.346723 2.644870 3.600310 28 C 7.599090 4.075525 1.344143 4.029198 4.601399 29 C 7.841960 3.614967 2.350916 4.942670 5.075270 30 C 6.922282 2.342439 3.607686 4.794673 4.653724 31 C 5.599102 1.355080 4.064867 3.684057 3.643591 32 H 8.064073 6.897718 6.643740 4.771029 3.124770 33 H 6.776671 3.357800 4.878890 4.247139 2.133569 34 H 4.135656 4.782900 5.735233 0.973773 3.224238 35 H 2.848006 2.275324 6.228448 3.356882 4.116370 36 H 2.454151 7.227749 10.619639 6.052922 6.864634 37 H 4.432178 8.688447 11.354756 6.569451 7.260789 38 H 6.777753 10.760087 12.663302 7.964851 8.745394 39 H 7.116158 9.718847 9.756616 5.777004 7.415697 40 H 4.916084 7.353387 7.987041 3.618474 5.597998 41 H 6.572043 4.511520 2.587566 2.245957 3.719192 42 H 8.875959 4.501296 2.595321 5.985942 6.037430 43 H 7.361012 2.554857 4.506133 5.764095 5.387467 44 H 4.139362 2.330908 6.142137 3.360053 2.075746 45 H 3.544359 3.864985 6.739080 2.712457 2.044583 46 H 4.206176 4.653661 5.515041 2.612712 5.166278 47 H 3.462549 4.387788 6.607491 3.936902 5.954430 48 H 4.609819 3.477924 4.911932 3.345679 5.238693 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460530 6.420728 0.000000 9 N 9.120256 11.211588 7.634948 0.000000 10 C 1.319964 1.359455 5.745585 9.900050 0.000000 11 C 2.203665 1.320930 5.642699 11.276797 2.087686 12 C 2.436559 3.601574 3.342968 9.969118 3.473459 13 C 3.301831 4.373574 2.956254 9.979064 4.272425 14 C 4.628078 5.867151 2.475084 10.048192 5.724233 15 C 5.746954 6.876225 3.184979 10.389265 6.758651 16 C 4.749336 6.432374 1.302638 8.895494 6.008196 17 C 6.075050 8.068570 2.304988 7.770342 7.393363 18 C 5.268291 7.375109 1.379644 6.872410 6.574138 19 C 8.189570 10.338490 6.483280 1.169233 9.055717 20 C 5.629479 7.857836 2.463428 5.397706 6.857333 21 C 6.524910 8.777720 3.727637 4.840485 7.715479 22 C 7.230137 9.485420 4.872157 3.517542 8.313651 23 C 7.144138 9.356097 5.080309 2.604999 8.130661 24 C 6.333274 8.495502 4.246912 3.518969 7.316191 25 C 5.523278 7.706197 2.867246 4.842094 6.637912 26 C 4.001404 4.279367 4.421980 11.321911 4.597062 27 C 4.345189 4.332903 5.189910 11.498513 4.674728 28 C 5.409578 4.867399 6.541040 12.813765 5.490371 29 C 6.102743 5.330437 7.210362 13.897004 6.169664 30 C 5.863999 5.283203 6.682659 13.760483 6.110868 31 C 4.881711 4.776945 5.351602 12.537960 5.373667 32 H 2.099047 2.151112 6.377408 9.612875 1.080750 33 H 3.231786 2.148229 6.119582 12.216062 3.147343 34 H 3.249846 4.993504 1.934665 8.141523 4.367853 35 H 5.105219 6.104568 3.316425 10.941262 6.142013 36 H 6.947033 8.967596 3.347696 7.727931 8.254696 37 H 6.899024 9.108497 4.067874 5.643459 8.116502 38 H 8.054754 10.294915 5.829617 3.497725 9.109203 39 H 6.586392 8.632395 4.886573 3.500348 7.444586 40 H 5.124504 7.191672 2.522448 5.655302 6.209017 41 H 4.136121 4.405331 4.940682 10.698771 4.477336 42 H 7.039658 6.038535 8.285161 14.899923 6.978900 43 H 6.662336 5.963315 7.440805 14.668972 6.885017 44 H 3.261025 3.971277 4.037084 10.883320 4.124717 45 H 2.517663 4.194961 2.732885 9.120932 3.752368 46 H 5.641491 6.901846 3.005997 9.667220 6.636461 47 H 6.653588 7.873955 3.488840 10.589317 7.729115 48 H 6.076661 6.861405 4.187366 11.346224 6.940049 11 12 13 14 15 11 C 0.000000 12 C 2.523325 0.000000 13 C 3.343295 1.553618 0.000000 14 C 4.761021 2.549627 1.563916 0.000000 15 C 5.837703 3.921454 2.560094 1.535515 0.000000 16 C 5.441808 2.968082 2.521634 1.506454 2.487498 17 C 7.222295 4.777396 4.812233 3.917079 4.682815 18 C 6.663504 4.354840 4.257791 3.669450 4.360973 19 C 10.315242 8.889627 8.891391 8.911539 9.281909 20 C 7.363026 5.316759 5.262586 4.932227 5.497646 21 C 8.342224 6.344448 6.497889 6.139719 6.787995 22 C 9.209522 7.414350 7.559309 7.336121 7.904201 23 C 9.201289 7.601015 7.589543 7.529732 7.946652 24 C 8.322725 6.769481 6.566670 6.589333 6.884967 25 C 7.359468 5.583163 5.317966 5.229449 5.573714 26 C 3.218422 2.512368 1.526227 2.537873 3.003757 27 C 3.601156 3.567810 2.532871 3.628513 3.681336 28 C 4.235831 4.702771 3.806359 4.778374 4.684384 29 C 4.543450 5.064122 4.350705 5.133170 5.126310 30 C 4.240649 4.383125 3.849034 4.427500 4.660123 31 C 3.582816 3.107612 2.563063 3.125162 3.626471 32 H 3.131150 4.459867 5.200668 6.633098 7.612826 33 H 1.080501 2.856320 3.534239 4.814528 5.836422 34 H 4.356109 2.649619 1.924365 2.494232 3.084346 35 H 4.877793 2.750843 2.166442 1.092253 2.154863 36 H 8.147724 5.736082 5.871432 4.953662 5.682233 37 H 8.590477 6.500094 6.790458 6.306591 7.066456 38 H 10.043703 8.270888 8.518175 8.266359 8.883937 39 H 8.566691 7.227501 6.908183 7.063988 7.223741 40 H 6.815651 5.109125 4.608828 4.606305 4.797236 41 H 3.902262 3.807221 2.724637 3.870229 3.831729 42 H 5.367399 6.108729 5.433547 6.184891 6.094242 43 H 4.898401 5.065991 4.698267 5.102127 5.373590 44 H 2.737829 1.090466 2.189995 2.810308 4.228629 45 H 3.309962 1.090366 2.180619 2.759917 4.196940 46 H 6.016539 4.219010 2.780283 2.168973 1.091977 47 H 6.795708 4.716191 3.511159 2.172070 1.092418 48 H 5.800536 4.242726 2.824645 2.173877 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431546 0.000000 18 C 2.226676 1.365999 0.000000 19 C 7.735927 6.614594 5.703181 0.000000 20 C 3.596669 2.537739 1.474791 4.228474 0.000000 21 C 4.718063 3.033840 2.503691 3.719923 1.400125 22 C 5.973846 4.411097 3.775665 2.453720 2.420927 23 C 6.317072 5.203424 4.267424 1.435766 2.792708 24 C 5.537909 4.940310 3.764929 2.454350 2.420891 25 C 4.154970 3.757866 2.486947 3.720894 1.399666 26 C 3.866717 6.244247 5.750298 10.263427 6.751901 27 C 4.882327 7.242655 6.557947 10.506085 7.368345 28 C 6.137967 8.536106 7.911874 11.842689 8.749969 29 C 6.585283 8.991411 8.552843 12.886201 9.541999 30 C 5.873726 8.213499 7.955835 12.698024 9.081125 31 C 4.527402 6.847944 6.598502 11.454096 7.747991 32 H 6.802490 8.009198 7.101679 8.864622 7.175312 33 H 5.699527 7.615272 7.192504 11.223354 8.044239 34 H 2.460594 4.203970 3.183631 7.075795 3.778517 35 H 2.119956 4.266613 4.328833 9.791133 5.698936 36 H 3.489973 1.079740 2.208612 6.611949 2.940087 37 H 4.824811 2.751236 2.729303 4.584903 2.160974 38 H 6.861119 5.076385 4.649034 2.674672 3.403864 39 H 6.179001 5.877191 4.633606 2.675800 3.403892 40 H 3.776577 4.024884 2.686433 4.594360 2.150612 41 H 4.904354 7.146004 6.287321 9.749676 6.910955 42 H 7.650503 10.059123 9.630724 13.905313 10.614040 43 H 6.517018 8.771643 8.654450 13.588451 9.854653 44 H 3.359618 5.101593 4.953655 9.787308 6.059959 45 H 2.577035 3.931900 3.507208 8.028252 4.420641 46 H 2.772024 4.805906 4.205067 8.597166 5.107093 47 H 2.697439 4.498477 4.417105 9.472205 5.613354 48 H 3.440242 5.715209 5.413790 10.255131 6.541172 21 22 23 24 25 21 C 0.000000 22 C 1.385580 0.000000 23 C 2.407696 1.399503 0.000000 24 C 2.788462 2.425838 1.398909 0.000000 25 C 2.413810 2.788701 2.407843 1.386196 0.000000 26 C 8.012283 9.048825 9.001791 7.904198 6.700776 27 C 8.687382 9.590126 9.344211 8.133972 7.057157 28 C 10.070523 10.973631 10.705264 9.475143 8.422642 29 C 10.824773 11.827435 11.686105 10.511827 9.378059 30 C 10.298471 11.401311 11.422485 10.342552 9.119536 31 C 8.941601 10.068586 10.149619 9.120140 7.864852 32 H 7.944438 8.374031 8.084570 7.322670 6.837014 33 H 9.051886 10.006527 10.057107 9.161102 8.114813 34 H 5.101488 5.986466 5.822318 4.708117 3.525577 35 H 6.794619 8.062590 8.386295 7.533775 6.161111 36 H 2.940023 4.260227 5.272824 5.282931 4.283176 37 H 1.084444 2.133354 3.385668 3.872662 3.401459 38 H 2.147127 1.083889 2.156950 3.407478 3.872563 39 H 3.872441 3.407615 2.156393 1.083987 2.147775 40 H 3.395095 3.872226 3.390943 2.142624 1.083540 41 H 8.248830 9.036813 8.658940 7.395706 6.420515 42 H 11.902852 12.894499 12.725300 11.531462 10.419562 43 H 11.024678 12.179631 12.284361 11.251107 9.995521 44 H 7.004690 8.155130 8.468761 7.709502 6.484795 45 H 5.347703 6.433614 6.722312 6.013754 4.839163 46 H 6.463905 7.451951 7.325076 6.167480 4.935901 47 H 6.814952 7.973555 8.120625 7.151714 5.835640 48 H 7.845599 8.948578 8.942673 7.830543 6.547960 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824880 2.428752 1.385025 0.000000 30 C 2.442892 2.786026 2.381061 1.390394 0.000000 31 C 1.394831 2.378991 2.720758 2.393894 1.384244 32 H 5.568717 5.505711 6.288997 7.057797 7.108174 33 H 3.043108 3.528049 3.903868 3.892732 3.448002 34 H 3.197017 3.608739 4.993239 5.876823 5.635279 35 H 2.757312 4.038564 4.997076 5.053896 4.098151 36 H 7.297907 8.317870 9.606188 10.030991 9.208557 37 H 8.313638 9.129154 10.497716 11.137522 10.486996 38 H 10.022497 10.608671 11.993061 12.816627 12.344659 39 H 8.128536 8.173780 9.462250 10.592070 10.564510 40 H 5.891162 6.132389 7.476757 8.481774 8.314677 41 H 2.145782 1.081630 2.146197 3.402921 3.867552 42 H 3.907851 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868941 3.377687 2.162441 1.083413 44 H 2.749453 3.989375 4.924454 4.982922 4.054486 45 H 3.461344 4.470470 5.691290 6.121414 5.429669 46 H 3.331757 3.676700 4.769534 5.475847 5.248970 47 H 4.010685 4.742039 5.666091 5.990279 5.427249 48 H 2.668935 3.204354 3.955611 4.271099 3.877387 31 32 33 34 35 31 C 0.000000 32 H 6.411726 0.000000 33 H 2.987299 4.162024 0.000000 34 H 4.435262 5.003275 4.922453 0.000000 35 H 2.822806 7.125073 4.725435 3.495813 0.000000 36 H 7.845475 8.823212 8.546168 5.244023 5.211618 37 H 9.108249 8.413029 9.233822 5.635096 6.808534 38 H 10.997325 9.127850 10.844787 7.009118 8.930290 39 H 9.418369 7.358771 9.431629 4.990411 8.070711 40 H 7.117724 6.473003 7.531436 2.742728 5.621068 41 H 3.366897 5.163553 4.106308 3.168287 4.521087 42 H 3.386791 7.818562 4.655124 6.930099 6.061310 43 H 2.135445 7.901302 3.969720 6.556910 4.570918 44 H 2.817701 5.160217 2.702866 3.630702 2.565699 45 H 4.112239 4.600840 3.799607 2.536178 3.067791 46 H 4.259504 7.383011 6.172100 2.656105 3.061283 47 H 4.434593 8.582212 6.759786 3.898317 2.513948 48 H 3.078730 7.834996 5.639051 3.749835 2.474059 36 37 38 39 40 36 H 0.000000 37 H 2.330258 0.000000 38 H 4.724289 2.457724 0.000000 39 H 6.294228 4.956602 4.302213 0.000000 40 H 4.750546 4.297570 4.956096 2.472488 0.000000 41 H 8.221860 8.802021 10.077678 7.332725 5.450357 42 H 11.094769 12.220572 13.888208 11.571060 9.503768 43 H 9.717529 11.129363 13.091084 11.525710 9.232721 44 H 5.992547 7.014559 8.955551 8.229085 6.059710 45 H 4.838269 5.460057 7.250069 6.583454 4.540187 46 H 5.816370 6.899736 8.478079 6.390712 4.051542 47 H 5.389701 7.002333 8.905658 7.565813 5.169373 48 H 6.712450 8.126015 9.938593 8.093183 5.707113 41 42 43 44 45 41 H 0.000000 42 H 4.287681 0.000000 43 H 4.950548 2.519192 0.000000 44 H 4.472177 5.979844 4.534264 0.000000 45 H 4.540141 7.176626 6.085365 1.772341 0.000000 46 H 3.515725 6.435803 6.083871 4.762135 4.409177 47 H 4.910368 6.909826 6.008316 4.910366 4.851224 48 H 3.561897 5.172408 4.576257 4.425117 4.754850 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774335 1.771384 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320322 0.0729949 0.0654942 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2224862746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1800356667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000608 -0.000231 0.000349 Rot= 1.000000 0.000000 -0.000014 -0.000017 Ang= 0.00 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 5.88D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3448 3372. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 3647 3644. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438235 A.U. after 11 cycles NFock= 11 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 0.000011132 0.000023903 0.000026681 2 9 0.000000417 0.000001298 0.000001916 3 9 -0.000001997 0.000000602 0.000000521 4 8 -0.000009997 -0.000013631 0.000000484 5 7 0.000017064 -0.000029867 -0.000027766 6 7 -0.000002345 0.000004793 0.000007223 7 7 -0.000000610 0.000000557 0.000002049 8 7 0.000010159 0.000015236 0.000008356 9 7 -0.015240851 0.008880510 -0.013705153 10 6 0.000000732 0.000000138 0.000001530 11 6 -0.000004847 0.000013266 0.000010934 12 6 0.000000178 0.000016474 0.000008537 13 6 0.000000745 0.000028443 0.000007561 14 6 0.000003762 0.000036056 0.000005324 15 6 0.000010878 -0.000000136 0.000000858 16 6 0.000001227 -0.000053092 -0.000012527 17 6 -0.000014692 -0.000010527 -0.000002904 18 6 0.000015004 0.000007736 -0.000003661 19 6 0.014944331 -0.008710629 0.013434830 20 6 -0.000036364 0.000008374 -0.000027559 21 6 0.000043097 0.000003402 0.000072540 22 6 -0.000184407 0.000080617 0.000088578 23 6 0.000340767 -0.000203266 0.000309521 24 6 0.000049839 0.000012295 -0.000218809 25 6 0.000055530 -0.000057207 0.000015487 26 6 -0.000012529 -0.000028613 -0.000011279 27 6 0.000006494 0.000012449 0.000004891 28 6 0.000001962 0.000002910 0.000000604 29 6 -0.000001720 -0.000000285 0.000000007 30 6 0.000003949 0.000007896 0.000003467 31 6 -0.000004684 -0.000006486 -0.000002522 32 1 0.000001919 -0.000002456 -0.000000977 33 1 0.000004212 -0.000005579 -0.000004770 34 1 0.000005848 0.000006135 -0.000002366 35 1 -0.000011152 -0.000013467 0.000001080 36 1 -0.000003516 -0.000011421 -0.000002172 37 1 0.000007788 -0.000007022 0.000005220 38 1 0.000001796 0.000001326 -0.000007121 39 1 -0.000011937 -0.000009627 -0.000001143 40 1 0.000003726 -0.000008049 0.000004442 41 1 0.000000161 0.000001184 -0.000000081 42 1 0.000000381 0.000003009 0.000001287 43 1 -0.000001244 -0.000000359 0.000000231 44 1 -0.000000755 0.000000228 0.000004964 45 1 0.000004600 -0.000001324 0.000000573 46 1 -0.000001546 0.000000885 -0.000000336 47 1 -0.000001457 0.000001345 -0.000000044 48 1 -0.000001046 0.000001977 0.000001497 ------------------------------------------------------------------- Cartesian Forces: Max 0.015240851 RMS 0.002607498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022337765 RMS 0.001385722 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312235 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27643 0.00001 0.00000 0.00002 0.00002 3.27645 R2 3.24701 -0.00002 0.00000 -0.00004 -0.00004 3.24697 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84016 -0.00001 0.00000 -0.00001 -0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46163 -0.00001 0.00000 -0.00002 -0.00002 2.46161 R14 2.60715 -0.00001 0.00000 -0.00002 -0.00002 2.60713 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95537 0.00000 0.00000 0.00001 0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58137 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78695 -0.00003 0.00000 -0.00007 -0.00007 2.78688 R32 2.71320 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64585 0.00006 0.00000 0.00013 0.00013 2.64598 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61837 -0.00008 0.00000 -0.00017 -0.00017 2.61820 R36 2.04930 -0.00001 0.00000 -0.00001 -0.00001 2.04929 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64356 0.00016 0.00000 0.00035 0.00035 2.64390 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04759 0.00000 0.00000 -0.00001 -0.00001 2.04758 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56307 A2 1.86179 0.00001 0.00000 0.00001 0.00001 1.86180 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95817 -0.00001 0.00000 -0.00003 -0.00003 1.95814 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95463 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A17 1.85921 0.00000 0.00000 0.00000 0.00000 1.85920 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A22 1.92949 0.00000 0.00000 0.00000 0.00000 1.92949 A23 1.86905 0.00000 0.00000 0.00000 0.00000 1.86904 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90798 0.00000 0.00000 0.00000 0.00000 1.90797 A26 1.92720 0.00000 0.00000 0.00000 0.00000 1.92720 A27 1.94385 0.00000 0.00000 0.00000 0.00000 1.94385 A28 1.92706 0.00001 0.00000 0.00001 0.00001 1.92707 A29 1.88462 0.00000 0.00000 0.00000 0.00000 1.88462 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91483 A31 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88971 0.00000 0.00000 -0.00001 -0.00001 1.88970 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14498 -0.00001 0.00000 -0.00001 -0.00001 2.14497 A41 2.15352 0.00000 0.00000 0.00001 0.00001 2.15353 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0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022338 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032937 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.437542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994088 7.921615 6.673527 2 9 0 -2.010360 10.815100 2.839407 3 9 0 2.400027 9.471307 -0.009350 4 8 0 1.072561 8.392366 4.463218 5 7 0 1.122532 11.162746 5.087377 6 7 0 2.149970 10.896738 5.925316 7 7 0 2.716834 12.531966 4.469516 8 7 0 -0.510276 7.360475 6.486447 9 7 0 3.778626 4.298395 11.974030 10 6 0 3.077062 11.742445 5.515945 11 6 0 1.481069 12.132734 4.227955 12 6 0 -0.102544 10.394698 5.143689 13 6 0 -0.064835 9.168548 4.190346 14 6 0 -1.365454 8.319040 4.370823 15 6 0 -1.375112 7.104086 3.431888 16 6 0 -1.498300 7.858546 5.799005 17 6 0 -2.210102 7.231617 8.037916 18 6 0 -0.890600 7.007427 7.764769 19 6 0 2.999089 4.752990 11.272889 20 6 0 0.110608 6.432106 8.682095 21 6 0 -0.114675 6.388706 10.063366 22 6 0 0.826684 5.835943 10.916523 23 6 0 2.019184 5.323292 10.392841 24 6 0 2.260118 5.369477 9.015423 25 6 0 1.309254 5.920939 8.171002 26 6 0 0.058580 9.653611 2.748524 27 6 0 1.181849 9.326419 1.991187 28 6 0 1.304363 9.801729 0.695673 29 6 0 0.343073 10.603998 0.103574 30 6 0 -0.783255 10.936701 0.847812 31 6 0 -0.904018 10.460456 2.141928 32 1 0 4.045393 11.796074 5.992894 33 1 0 0.819156 12.512226 3.462881 34 1 0 0.912940 7.953593 5.317747 35 1 0 -2.220247 8.957102 4.135826 36 1 0 -2.759100 7.016004 8.942326 37 1 0 -1.023973 6.804495 10.483244 38 1 0 0.646698 5.807663 11.984982 39 1 0 3.185215 4.973143 8.612775 40 1 0 1.489997 5.952974 7.103129 41 1 0 1.956033 8.706176 2.422303 42 1 0 0.473831 10.958395 -0.911584 43 1 0 -1.567208 11.561175 0.436431 44 1 0 -0.941273 11.046731 4.897711 45 1 0 -0.211049 10.059123 6.175441 46 1 0 -0.494761 6.483434 3.611292 47 1 0 -2.270794 6.501552 3.599466 48 1 0 -1.368088 7.426930 2.388436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903106 0.000000 3 F 8.726905 5.419659 0.000000 4 O 4.652387 4.243913 4.788543 0.000000 5 N 5.474245 3.871593 5.519927 2.840261 0.000000 6 N 5.989367 5.180525 6.108571 3.093610 1.352232 7 N 7.663395 5.286893 5.433989 4.454207 2.190505 8 N 2.553272 5.242670 7.424342 2.768326 4.368149 9 N 9.332348 12.626208 13.124821 8.971938 10.079689 10 C 7.266196 5.822859 6.012098 4.043426 2.083245 11 C 6.613726 3.981746 5.087478 3.769958 1.344630 12 C 4.100923 3.020962 5.802528 2.419349 1.447024 13 C 4.037518 2.884655 4.879001 1.403776 2.488239 14 C 2.848304 2.998575 5.890033 2.440867 3.845802 15 C 3.714520 3.811325 5.630056 2.952017 5.044957 16 C 1.733825 4.214574 7.178784 2.945949 4.277021 17 C 1.718223 6.317100 9.540860 4.990158 5.938511 18 C 2.539924 6.325458 8.794081 4.083172 5.337397 19 C 8.192221 11.531148 12.243787 7.957901 9.103131 20 C 3.986493 7.605665 9.487855 4.750463 6.027018 21 C 4.704449 8.681714 10.829855 6.065133 7.005898 22 C 6.078762 9.903566 11.621789 6.945567 7.901981 23 C 6.761470 10.171113 11.205206 6.743570 7.940476 24 C 6.293216 9.275503 9.914187 5.592022 7.091235 25 C 4.976333 7.962321 8.984045 4.462246 6.084419 26 C 5.265381 2.374411 3.622359 2.357768 2.979885 27 C 6.429325 3.622960 2.346721 2.644870 3.600279 28 C 7.599095 4.075525 1.344141 4.029198 4.601358 29 C 7.841945 3.614967 2.350915 4.942668 5.075239 30 C 6.922246 2.342440 3.607685 4.794670 4.653712 31 C 5.599062 1.355080 4.064865 3.684053 3.643595 32 H 8.064055 6.897748 6.643696 4.771045 3.124769 33 H 6.776635 3.357843 4.878803 4.247133 2.133570 34 H 4.135702 4.782894 5.735229 0.973766 3.224231 35 H 2.847980 2.275283 6.228469 3.356887 4.116368 36 H 2.454140 7.227680 10.619680 6.052966 6.864631 37 H 4.432071 8.688276 11.354743 6.569437 7.260662 38 H 6.777586 10.759922 12.663351 7.964859 8.745301 39 H 7.116036 9.718757 9.756590 5.776956 7.415814 40 H 4.916007 7.353372 7.987126 3.618565 5.598215 41 H 6.572072 4.511519 2.587565 2.245960 3.719151 42 H 8.875945 4.501297 2.595320 5.985940 6.037392 43 H 7.360961 2.554859 4.506132 5.764091 5.387462 44 H 4.139314 2.330925 6.142108 3.360054 2.075746 45 H 3.544339 3.864990 6.739057 2.712460 2.044579 46 H 4.206219 4.653620 5.515092 2.612718 5.166278 47 H 3.462597 4.387734 6.607539 3.936910 5.954433 48 H 4.609837 3.477871 4.911980 3.345676 5.238682 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460598 6.420791 0.000000 9 N 9.098219 11.190925 7.608191 0.000000 10 C 1.319964 1.359456 5.745654 9.879926 0.000000 11 C 2.203667 1.320928 5.642756 11.254213 2.087687 12 C 2.436556 3.601571 3.343016 9.943940 3.473456 13 C 3.301837 4.373579 2.956286 9.953709 4.272433 14 C 4.628087 5.867159 2.475084 10.021771 5.724243 15 C 5.746964 6.876232 3.184966 10.363450 6.758662 16 C 4.749362 6.432397 1.302629 8.868571 6.008222 17 C 6.075066 8.068573 2.305009 7.743490 7.393377 18 C 5.268339 7.375147 1.379636 6.845319 6.574188 19 C 8.189211 10.338182 6.482642 1.142774 9.055439 20 C 5.629545 7.857895 2.463379 5.370653 6.857410 21 C 6.524908 8.777712 3.727624 4.814336 7.715487 22 C 7.230137 9.485425 4.872087 3.492325 8.313677 23 C 7.144172 9.356146 5.080177 2.578024 8.130729 24 C 6.333365 8.495593 4.246749 3.493771 7.316315 25 C 5.523449 7.706358 2.867173 4.815959 6.638103 26 C 4.001410 4.279375 4.422006 11.297213 4.597073 27 C 4.345173 4.332877 5.189950 11.475253 4.674712 28 C 5.409553 4.867356 6.541078 12.791012 5.490343 29 C 6.102725 5.330408 7.210389 13.873405 6.169645 30 C 5.863996 5.283202 6.682673 13.735741 6.110870 31 C 4.881722 4.776964 5.351613 12.512728 5.373684 32 H 2.099047 2.151112 6.377480 9.594808 1.080750 33 H 3.231788 2.148229 6.119630 12.192831 3.147344 34 H 3.249844 4.993498 1.934733 8.116571 4.367850 35 H 5.105219 6.104569 3.316419 10.914553 6.142015 36 H 6.947044 8.967592 3.347717 7.701850 8.254703 37 H 6.898919 9.108374 4.067847 5.618536 8.116397 38 H 8.054693 10.294850 5.829554 3.476634 9.109158 39 H 6.586589 8.632600 4.886439 3.479289 7.444832 40 H 5.124804 7.191952 2.522389 5.630376 6.209341 41 H 4.136094 4.405289 4.940735 10.676416 4.477305 42 H 7.039633 6.038495 8.285189 14.876703 6.978873 43 H 6.662338 5.963323 7.440812 14.643841 6.885025 44 H 3.261020 3.971274 4.037118 10.857798 4.124712 45 H 2.517652 4.194953 2.732940 9.095444 3.752357 46 H 5.641504 6.901857 3.005987 9.642179 6.636477 47 H 6.653600 7.873964 3.488815 10.563271 7.729128 48 H 6.076662 6.861404 4.187357 11.320778 6.940054 11 12 13 14 15 11 C 0.000000 12 C 2.523324 0.000000 13 C 3.343297 1.553619 0.000000 14 C 4.761026 2.549632 1.563920 0.000000 15 C 5.837704 3.921456 2.560094 1.535514 0.000000 16 C 5.441830 2.968104 2.521648 1.506455 2.487495 17 C 7.222291 4.777388 4.812242 3.917077 4.682838 18 C 6.663530 4.354848 4.257796 3.669425 4.360957 19 C 10.314848 8.889100 8.890849 8.910918 9.281303 20 C 7.363062 5.316756 5.262576 4.932174 5.497599 21 C 8.342198 6.344395 6.497874 6.139681 6.788002 22 C 9.209492 7.414265 7.559268 7.336037 7.904167 23 C 9.201298 7.600953 7.589471 7.529607 7.946530 24 C 8.322764 6.769442 6.566560 6.589158 6.884738 25 C 7.359588 5.583218 5.317961 5.229371 5.573586 26 C 3.218423 2.512366 1.526226 2.537874 3.003753 27 C 3.601121 3.567794 2.532872 3.628530 3.681362 28 C 4.235780 4.702749 3.806358 4.778391 4.684414 29 C 4.543412 5.064103 4.350702 5.133178 5.126325 30 C 4.240640 4.383115 3.849029 4.427496 4.660116 31 C 3.582829 3.107612 2.563058 3.125149 3.626450 32 H 3.131151 4.459864 5.200678 6.633110 7.612842 33 H 1.080501 2.856321 3.534236 4.814529 5.836415 34 H 4.356104 2.649623 1.924368 2.494253 3.084365 35 H 4.877793 2.750843 2.166444 1.092253 2.154866 36 H 8.147714 5.736070 5.871441 4.953664 5.682263 37 H 8.590343 6.499957 6.790380 6.306516 7.066447 38 H 10.043613 8.270765 8.518109 8.266268 8.883909 39 H 8.566826 7.227530 6.908121 7.063836 7.223510 40 H 6.815874 5.109257 4.608874 4.606231 4.797073 41 H 3.902214 3.807203 2.724641 3.870256 3.831772 42 H 5.367352 6.108706 5.433544 6.184900 6.094262 43 H 4.898401 5.065983 4.698262 5.102116 5.373575 44 H 2.737830 1.090467 2.189996 2.810309 4.228628 45 H 3.309959 1.090366 2.180621 2.759925 4.196947 46 H 6.016542 4.219012 2.780283 2.168973 1.091976 47 H 6.795711 4.716197 3.511162 2.172071 1.092418 48 H 5.800527 4.242720 2.824638 2.173874 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431548 0.000000 18 C 2.226641 1.366000 0.000000 19 C 7.735269 6.613948 5.702550 0.000000 20 C 3.596599 2.537692 1.474754 4.227880 0.000000 21 C 4.718010 3.033770 2.503682 3.719414 1.400195 22 C 5.973731 4.410936 3.775579 2.453391 2.420918 23 C 6.316924 5.203291 4.267308 1.435250 2.792630 24 C 5.537735 4.940238 3.764842 2.454035 2.420884 25 C 4.154883 3.757853 2.486934 3.720396 1.399736 26 C 3.866725 6.244249 5.750299 10.262918 6.751893 27 C 4.882348 7.242683 6.557973 10.505647 7.368368 28 C 6.137987 8.536128 7.911896 11.842271 8.749992 29 C 6.585294 8.991409 8.552846 12.885741 9.541999 30 C 5.873725 8.213474 7.955816 12.697506 9.081099 31 C 4.527396 6.847915 6.598479 11.453552 7.747958 32 H 6.802517 8.009220 7.101739 8.864431 7.175409 33 H 5.699545 7.615260 7.192518 11.222926 8.044259 34 H 2.460634 4.204041 3.183693 7.075280 3.778557 35 H 2.119952 4.266581 4.328790 9.790490 5.698864 36 H 3.489980 1.079743 2.208621 6.611316 2.940048 37 H 4.824738 2.751174 2.729300 4.584457 2.161038 38 H 6.861009 5.076246 4.648969 2.674538 3.403878 39 H 6.178849 5.877127 4.633540 2.675690 3.403908 40 H 3.776488 4.024859 2.686425 4.593933 2.150678 41 H 4.904387 7.146056 6.287369 9.749283 6.911005 42 H 7.650514 10.059122 9.630728 13.904868 10.614042 43 H 6.517009 8.771600 8.654418 13.587909 9.854613 44 H 3.359633 5.101560 4.953642 9.786753 6.059933 45 H 2.577063 3.931897 3.507221 8.027702 4.420636 46 H 2.772024 4.805952 4.205071 8.596598 5.107068 47 H 2.697435 4.498502 4.417080 9.471566 5.613289 48 H 3.440238 5.715223 5.413773 10.254545 6.541129 21 22 23 24 25 21 C 0.000000 22 C 1.385490 0.000000 23 C 2.407699 1.399682 0.000000 24 C 2.788665 2.426212 1.399094 0.000000 25 C 2.414005 2.788904 2.407852 1.386109 0.000000 26 C 8.012274 9.048800 9.001733 7.904087 6.700768 27 C 8.687416 9.590161 9.344193 8.133876 7.057170 28 C 10.070555 10.973670 10.705253 9.475050 8.422655 29 C 10.824771 11.827430 11.686069 10.511723 9.378057 30 C 10.298432 11.401254 11.422417 10.342435 9.119517 31 C 8.941554 10.068514 10.149538 9.120019 7.864828 32 H 7.944465 8.374089 8.084675 7.322843 6.837238 33 H 9.051847 10.006478 10.057096 9.161111 8.114904 34 H 5.101545 5.986499 5.822270 4.708009 3.525594 35 H 6.794544 8.062461 8.386155 7.533604 6.161032 36 H 2.939935 4.260029 5.272691 5.282892 4.283178 37 H 1.084436 2.133251 3.385697 3.872859 3.401630 38 H 2.147070 1.083881 2.157139 3.407846 3.872758 39 H 3.872636 3.407983 2.156587 1.083979 2.147722 40 H 3.395267 3.872423 3.390980 2.142527 1.083535 41 H 8.248899 9.036894 8.658947 7.395624 6.420546 42 H 11.902853 12.894500 12.725271 11.531361 10.419562 43 H 11.024616 12.179546 12.284278 11.250984 9.995494 44 H 7.004602 8.155004 8.468678 7.709453 6.484833 45 H 5.347635 6.433505 6.722238 6.013729 4.839230 46 H 6.463953 7.451970 7.324974 6.167243 4.935770 47 H 6.814953 7.973502 8.120477 7.151458 5.835478 48 H 7.845604 8.948550 8.942561 7.830322 6.547843 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824878 2.428752 1.385025 0.000000 30 C 2.442891 2.786027 2.381062 1.390393 0.000000 31 C 1.394830 2.378991 2.720757 2.393893 1.384244 32 H 5.568731 5.505701 6.288975 7.057784 7.108180 33 H 3.043100 3.528001 3.903800 3.892676 3.447982 34 H 3.197014 3.608735 4.993235 5.876819 5.635276 35 H 2.757314 4.038579 4.997092 5.053902 4.098146 36 H 7.297908 8.317898 9.606211 10.030988 9.208528 37 H 8.313559 9.129117 10.497672 11.137440 10.486879 38 H 10.022442 10.608674 11.993064 12.816586 12.344568 39 H 8.128473 8.173734 9.462207 10.592017 10.564443 40 H 5.891201 6.132457 7.476822 8.481817 8.314698 41 H 2.145783 1.081630 2.146197 3.402921 3.867553 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409950 3.868942 3.377688 2.162441 1.083413 44 H 2.749453 3.989361 4.924432 4.982901 4.054474 45 H 3.461344 4.470459 5.691273 6.121398 5.429660 46 H 3.331753 3.676728 4.769567 5.475865 5.248966 47 H 4.010680 4.742064 5.666122 5.990294 5.427239 48 H 2.668923 3.204378 3.955643 4.271115 3.877376 31 32 33 34 35 31 C 0.000000 32 H 6.411745 0.000000 33 H 2.987307 4.162024 0.000000 34 H 4.435259 5.003274 4.922444 0.000000 35 H 2.822793 7.125076 4.725434 3.495830 0.000000 36 H 7.845444 8.823227 8.546150 5.244094 5.211590 37 H 9.108127 8.412941 9.233678 5.635105 6.808414 38 H 10.997223 9.127832 10.844681 7.009131 8.930151 39 H 9.418296 7.359082 9.431724 4.990344 8.070566 40 H 7.117739 6.473368 7.531615 2.742819 5.620995 41 H 3.366897 5.163528 4.106252 3.168284 4.521110 42 H 3.386790 7.818540 4.655059 6.930095 6.061318 43 H 2.135445 7.901313 3.969714 6.556907 4.570906 44 H 2.817702 5.160211 2.702873 3.630708 2.565696 45 H 4.112238 4.600828 3.799608 2.536187 3.067794 46 H 4.259486 7.383033 6.172093 2.656121 3.061286 47 H 4.434570 8.582230 6.759781 3.898343 2.513953 48 H 3.078702 7.835005 5.639033 3.749844 2.474060 36 37 38 39 40 36 H 0.000000 37 H 2.330199 0.000000 38 H 4.724119 2.457648 0.000000 39 H 6.294185 4.956791 4.302589 0.000000 40 H 4.750527 4.297710 4.956285 2.472422 0.000000 41 H 8.221913 8.802022 10.077726 7.332692 5.450453 42 H 11.094766 12.220491 13.888172 11.571010 9.503812 43 H 9.717481 11.129221 13.090963 11.525637 9.232729 44 H 5.992509 7.014384 8.955384 8.229100 6.059810 45 H 4.838263 5.459909 7.249924 6.583494 4.540332 46 H 5.816424 6.899773 8.478106 6.390465 4.051367 47 H 5.389736 7.002338 8.905623 7.565537 5.169153 48 H 6.712470 8.125993 9.938566 8.092963 5.706971 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950549 2.519192 0.000000 44 H 4.472161 5.979818 4.534254 0.000000 45 H 4.540128 7.176606 6.085357 1.772341 0.000000 46 H 3.515774 6.435826 6.083859 4.762135 4.409184 47 H 4.910412 6.909847 6.008295 4.910368 4.851238 48 H 3.561937 5.172431 4.576238 4.425109 4.754849 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774335 1.771383 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321787 0.0730469 0.0655457 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1029602750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0604995707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000454 0.000268 -0.000402 Rot= 1.000000 -0.000002 0.000016 0.000014 Ang= 0.00 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 5.77D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2338 2302. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3510 3432. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390280 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001963 0.000048071 -0.000019157 2 9 0.000001014 0.000002875 -0.000000238 3 9 0.000001007 -0.000000181 -0.000001846 4 8 -0.000005193 -0.000006247 -0.000009593 5 7 0.000019023 -0.000027171 -0.000027778 6 7 -0.000003215 0.000006185 0.000005390 7 7 0.000002870 0.000002146 0.000002158 8 7 -0.000002774 0.000030833 0.000006470 9 7 0.029603140 -0.017255558 0.026612382 10 6 0.000000915 0.000000987 0.000000573 11 6 -0.000005984 0.000009941 0.000013023 12 6 -0.000002519 0.000013240 0.000008949 13 6 -0.000004169 0.000021758 0.000009136 14 6 0.000004334 0.000030797 0.000008948 15 6 0.000012167 0.000005458 -0.000001923 16 6 -0.000035252 -0.000037580 -0.000024441 17 6 0.000013819 -0.000022143 -0.000007835 18 6 -0.000022476 0.000006817 0.000009700 19 6 -0.029024758 0.016915629 -0.026096327 20 6 0.000060291 -0.000038919 0.000053924 21 6 -0.000045055 0.000074020 -0.000130795 22 6 0.000364423 -0.000154781 -0.000173214 23 6 -0.000666280 0.000386135 -0.000605016 24 6 -0.000084273 -0.000000319 0.000425131 25 6 -0.000140752 0.000036604 -0.000041740 26 6 -0.000010025 -0.000027358 -0.000008813 27 6 0.000005897 0.000013697 0.000003843 28 6 -0.000001425 0.000003766 0.000002103 29 6 -0.000000555 -0.000000565 -0.000000609 30 6 0.000002903 0.000008047 0.000003606 31 6 -0.000004911 -0.000006536 -0.000001956 32 1 0.000002118 -0.000002365 -0.000000986 33 1 0.000003972 -0.000005719 -0.000004700 34 1 -0.000004097 -0.000002327 0.000011219 35 1 -0.000010710 -0.000013761 -0.000000440 36 1 0.000002397 -0.000012631 -0.000005808 37 1 -0.000017486 0.000007827 -0.000012817 38 1 0.000000917 -0.000000870 0.000012691 39 1 0.000006932 -0.000016256 -0.000005383 40 1 -0.000016318 0.000003222 -0.000013232 41 1 -0.000000478 0.000000972 0.000000668 42 1 0.000000391 0.000002971 0.000001051 43 1 -0.000001250 -0.000000240 0.000000116 44 1 -0.000000581 0.000000474 0.000004937 45 1 0.000003691 -0.000003724 -0.000000634 46 1 -0.000001362 0.000000606 0.000000094 47 1 -0.000001627 0.000002030 0.000001231 48 1 -0.000000660 0.000000143 -0.000002062 ------------------------------------------------------------------- Cartesian Forces: Max 0.029603140 RMS 0.005064390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043385706 RMS 0.002691407 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312156 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27645 -0.00002 0.00000 -0.00002 -0.00002 3.27643 R2 3.24697 0.00004 0.00000 0.00004 0.00004 3.24701 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84015 0.00001 0.00000 0.00001 0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46161 0.00002 0.00000 0.00002 0.00002 2.46163 R14 2.60713 0.00001 0.00000 0.00001 0.00001 2.60715 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95538 -0.00001 0.00000 -0.00001 -0.00001 2.95537 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00006 0.00000 0.00007 0.00007 2.78695 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71320 R33 2.64598 -0.00012 0.00000 -0.00013 -0.00013 2.64585 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61820 0.00015 0.00000 0.00017 0.00017 2.61837 R36 2.04929 0.00001 0.00000 0.00002 0.00002 2.04930 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64390 -0.00030 0.00000 -0.00035 -0.00035 2.64356 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04758 0.00001 0.00000 0.00001 0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86180 -0.00001 0.00000 -0.00001 -0.00001 1.86179 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95814 0.00002 0.00000 0.00003 0.00003 1.95817 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92901 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A17 1.85920 0.00000 0.00000 0.00000 0.00000 1.85921 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A22 1.92949 -0.00001 0.00000 -0.00001 -0.00001 1.92948 A23 1.86904 0.00000 0.00000 0.00000 0.00000 1.86904 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A26 1.92720 0.00001 0.00000 0.00001 0.00001 1.92721 A27 1.94385 0.00000 0.00000 0.00000 0.00000 1.94385 A28 1.92707 -0.00001 0.00000 -0.00002 -0.00002 1.92705 A29 1.88462 0.00001 0.00000 0.00001 0.00001 1.88462 A30 1.91483 0.00001 0.00000 0.00001 0.00001 1.91484 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90258 A32 1.88970 0.00000 0.00000 0.00000 0.00000 1.88970 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92598 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14497 0.00001 0.00000 0.00002 0.00002 2.14498 A41 2.15353 -0.00001 0.00000 -0.00001 -0.00001 2.15352 A42 1.92609 0.00002 0.00000 0.00002 0.00002 1.92611 A43 2.10985 0.00000 0.00000 0.00000 0.00000 2.10984 A44 2.24703 -0.00001 0.00000 -0.00001 -0.00001 2.24702 A45 1.99277 -0.00003 0.00000 -0.00003 -0.00003 1.99274 A46 2.08176 0.00001 0.00000 0.00001 0.00001 2.08177 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20863 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09060 0.00004 0.00000 0.00005 0.00005 2.09065 A50 2.07906 -0.00009 0.00000 -0.00010 -0.00010 2.07896 A51 2.10657 -0.00001 0.00000 -0.00001 -0.00001 2.10655 A52 2.10015 -0.00001 0.00000 -0.00002 -0.00002 2.10014 A53 2.07631 0.00003 0.00000 0.00003 0.00003 2.07634 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09349 0.00003 0.00000 0.00003 0.00003 2.09352 A59 2.09783 -0.00007 0.00000 -0.00008 -0.00008 2.09775 A60 2.08836 0.00009 0.00000 0.00011 0.00011 2.08847 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09502 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10631 A64 2.08507 -0.00001 0.00000 -0.00001 -0.00001 2.08506 A65 2.09178 0.00002 0.00000 0.00003 0.00003 2.09180 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14103 0.00002 0.00000 0.00002 0.00002 3.14105 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14235 D1 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D2 3.12665 0.00001 0.00000 0.00002 0.00002 3.12667 D3 0.00789 0.00000 0.00000 0.00000 0.00000 0.00789 D4 -3.11346 0.00001 0.00000 0.00001 0.00001 -3.11345 D5 1.25111 0.00000 0.00000 0.00000 0.00000 1.25111 D6 -0.86317 0.00000 0.00000 0.00000 0.00000 -0.86317 D7 -2.96344 0.00000 0.00000 -0.00001 -0.00001 -2.96345 D8 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D9 3.08508 0.00001 0.00000 0.00001 0.00001 3.08509 D10 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D11 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D12 -3.07959 -0.00001 0.00000 -0.00001 -0.00001 -3.07960 D13 0.06898 -0.00001 0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 -1.09885 D33 3.07077 0.00000 0.00000 0.00000 0.00000 3.07077 D34 -1.08959 0.00000 0.00000 0.00000 0.00000 -1.08959 D35 1.02639 0.00000 0.00000 0.00000 0.00000 1.02639 D36 -1.11716 0.00000 0.00000 0.00000 0.00000 -1.11716 D37 1.00567 0.00000 0.00000 0.00000 0.00000 1.00567 D38 3.12165 0.00000 0.00000 0.00000 0.00000 3.12165 D39 -1.03989 0.00000 0.00000 -0.00001 -0.00001 -1.03990 D40 1.09201 0.00000 0.00000 0.00000 0.00000 1.09200 D41 -3.12826 0.00000 0.00000 -0.00001 -0.00001 -3.12827 D42 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D43 -1.02168 0.00000 0.00000 0.00000 0.00000 -1.02168 D44 1.04123 0.00000 0.00000 0.00000 0.00000 1.04123 D45 1.02523 0.00000 0.00000 0.00000 0.00000 1.02523 D46 -3.12605 0.00000 0.00000 0.00000 0.00000 -3.12605 D47 -1.06314 0.00000 0.00000 0.00000 0.00000 -1.06314 D48 -0.02857 -0.00002 0.00000 -0.00002 -0.00002 -0.02859 D49 -3.13839 -0.00001 0.00000 -0.00001 -0.00001 -3.13839 D50 2.04415 -0.00002 0.00000 -0.00002 -0.00002 2.04413 D51 -1.06567 -0.00001 0.00000 -0.00001 -0.00001 -1.06567 D52 -2.13031 -0.00001 0.00000 -0.00001 -0.00001 -2.13032 D53 1.04306 0.00000 0.00000 0.00000 0.00000 1.04306 D54 1.00568 -0.00001 0.00000 -0.00001 -0.00001 1.00567 D55 3.10252 -0.00001 0.00000 -0.00001 -0.00001 3.10251 D56 -1.08949 -0.00001 0.00000 -0.00001 -0.00001 -1.08950 D57 -1.13328 0.00001 0.00000 0.00001 0.00001 -1.13327 D58 0.96356 0.00001 0.00000 0.00001 0.00001 0.96357 D59 3.05473 0.00001 0.00000 0.00001 0.00001 3.05474 D60 3.08336 0.00000 0.00000 0.00000 0.00000 3.08336 D61 -1.10299 0.00000 0.00000 0.00000 0.00000 -1.10299 D62 0.98819 0.00000 0.00000 0.00000 0.00000 0.98819 D63 2.37441 -0.00003 0.00000 -0.00003 -0.00003 2.37438 D64 -0.78395 -0.00001 0.00000 -0.00001 -0.00001 -0.78396 D65 -1.75990 -0.00003 0.00000 -0.00003 -0.00003 -1.75993 D66 1.36493 -0.00001 0.00000 -0.00001 -0.00001 1.36492 D67 0.31461 -0.00003 0.00000 -0.00003 -0.00003 0.31458 D68 -2.84375 -0.00001 0.00000 -0.00001 -0.00001 -2.84376 D69 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0.00000 0.00000 0.00000 -3.11581 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00658 0.00000 0.00000 0.00000 0.00000 0.00658 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14098 0.00001 0.00000 0.00001 0.00001 3.14099 D94 0.00210 0.00001 0.00000 0.00001 0.00001 0.00211 D95 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.13989 0.00000 0.00000 0.00001 0.00001 3.13989 D97 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13893 0.00000 0.00000 0.00000 0.00000 3.13892 D100 0.00363 0.00000 0.00000 0.00000 0.00000 0.00363 D101 -3.10986 0.00001 0.00000 0.00001 0.00001 -3.10985 D102 0.02584 0.00001 0.00000 0.00001 0.00001 0.02585 D103 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D104 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D105 -0.02250 -0.00001 0.00000 -0.00001 -0.00001 -0.02251 D106 3.10868 -0.00001 0.00000 -0.00001 -0.00001 3.10867 D107 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D108 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D109 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00392 0.00000 0.00000 0.00000 0.00000 0.00392 D112 -3.13583 0.00000 0.00000 0.00000 0.00000 -3.13583 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13991 0.00000 0.00000 0.00000 0.00000 3.13990 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D120 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13230 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00834 0.00000 0.00000 0.00000 0.00000 -0.00834 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043386 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032991 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.080684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994663 7.922099 6.672910 2 9 0 -2.010438 10.815463 2.838792 3 9 0 2.400189 9.471409 -0.009472 4 8 0 1.072152 8.392518 4.462935 5 7 0 1.122261 11.162900 5.087090 6 7 0 2.149596 10.896830 5.925135 7 7 0 2.716717 12.532015 4.469389 8 7 0 -0.510888 7.360760 6.485997 9 7 0 3.796084 4.287753 11.990441 10 6 0 3.076786 11.742476 5.515857 11 6 0 1.480950 12.132862 4.227703 12 6 0 -0.102876 10.394938 5.143283 13 6 0 -0.065159 9.168782 4.189948 14 6 0 -1.365849 8.319365 4.370304 15 6 0 -1.375503 7.104412 3.431370 16 6 0 -1.498840 7.858896 5.798480 17 6 0 -2.210787 7.232055 8.037369 18 6 0 -0.891286 7.007755 7.764317 19 6 0 2.998533 4.752895 11.273043 20 6 0 0.109864 6.432369 8.681725 21 6 0 -0.115385 6.389045 10.062933 22 6 0 0.826015 5.836189 10.916133 23 6 0 2.018342 5.323441 10.392630 24 6 0 2.259228 5.369539 9.015387 25 6 0 1.308434 5.921061 8.170786 26 6 0 0.058438 9.653839 2.748139 27 6 0 1.181772 9.326583 1.990926 28 6 0 1.304464 9.801894 0.695429 29 6 0 0.343291 10.604226 0.103226 30 6 0 -0.783100 10.936995 0.847338 31 6 0 -0.904041 10.460749 2.141438 32 1 0 4.045071 11.796043 5.992907 33 1 0 0.819141 12.512392 3.462557 34 1 0 0.912407 7.953759 5.317457 35 1 0 -2.220581 8.957479 4.135228 36 1 0 -2.759852 7.016497 8.941748 37 1 0 -1.024648 6.804942 10.482801 38 1 0 0.646014 5.807986 11.984599 39 1 0 3.184305 4.973078 8.612797 40 1 0 1.489243 5.952995 7.102915 41 1 0 1.955869 8.706291 2.422127 42 1 0 0.474188 10.958623 -0.911915 43 1 0 -1.566968 11.561520 0.435872 44 1 0 -0.941535 11.047028 4.897221 45 1 0 -0.211505 10.059371 6.175026 46 1 0 -0.495208 6.483702 3.610852 47 1 0 -2.271239 6.501937 3.598871 48 1 0 -1.368366 7.427251 2.387915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903133 0.000000 3 F 8.726913 5.419661 0.000000 4 O 4.652339 4.243921 4.788540 0.000000 5 N 5.474183 3.871610 5.519890 2.840264 0.000000 6 N 5.989289 5.180543 6.108534 3.093622 1.352232 7 N 7.663334 5.286908 5.433939 4.454220 2.190507 8 N 2.553267 5.242683 7.424307 2.768270 4.368110 9 N 9.359426 12.652248 13.145978 8.996235 10.103130 10 C 7.266123 5.822876 6.012054 4.043442 2.083246 11 C 6.613673 3.981760 5.087434 3.769963 1.344630 12 C 4.100868 3.020980 5.802511 2.419349 1.447026 13 C 4.037488 2.884665 4.879001 1.403775 2.488240 14 C 2.848306 2.998588 5.890050 2.440857 3.845799 15 C 3.714549 3.811324 5.630091 2.952009 5.044954 16 C 1.733813 4.214590 7.178783 2.945917 4.276996 17 C 1.718246 6.317131 9.540831 4.990084 5.938426 18 C 2.539958 6.325499 8.794043 4.083109 5.337336 19 C 8.192892 11.531744 12.244082 7.958352 9.103548 20 C 3.986567 7.605726 9.487796 4.750408 6.026963 21 C 4.704546 8.681741 10.829702 6.064992 7.005747 22 C 6.078943 9.903640 11.621605 6.945442 7.901858 23 C 6.761624 10.171226 11.205140 6.743574 7.940466 24 C 6.293340 9.275692 9.914298 5.592171 7.091351 25 C 4.976387 7.962427 8.984071 4.462296 6.084466 26 C 5.265375 2.374413 3.622361 2.357769 2.979878 27 C 6.429320 3.622961 2.346723 2.644867 3.600255 28 C 7.599105 4.075525 1.344143 4.029196 4.601329 29 C 7.841970 3.614967 2.350916 4.942667 5.075216 30 C 6.922275 2.342439 3.607686 4.794671 4.653701 31 C 5.599078 1.355079 4.064867 3.684055 3.643595 32 H 8.063975 6.897765 6.643651 4.771063 3.124770 33 H 6.776596 3.357852 4.878757 4.247132 2.133569 34 H 4.135631 4.782902 5.735236 0.973773 3.224236 35 H 2.847989 2.275304 6.228498 3.356883 4.116372 36 H 2.454155 7.227713 10.619650 6.052888 6.864536 37 H 4.432186 8.688322 11.354618 6.569304 7.260491 38 H 6.777761 10.759988 12.663157 7.964724 8.745144 39 H 7.116146 9.718948 9.756708 5.777120 7.415965 40 H 4.916064 7.353510 7.987184 3.618664 5.598334 41 H 6.572053 4.511520 2.587566 2.245954 3.719121 42 H 8.875977 4.501296 2.595321 5.985939 6.037366 43 H 7.361001 2.554857 4.506133 5.764093 5.387456 44 H 4.139274 2.330946 6.142095 3.360054 2.075748 45 H 3.544261 3.865009 6.739040 2.712458 2.044582 46 H 4.206240 4.653617 5.515113 2.612707 5.166273 47 H 3.462646 4.387738 6.607583 3.936898 5.954429 48 H 4.609869 3.477863 4.912032 3.345680 5.238688 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460553 6.420749 0.000000 9 N 9.120239 11.211562 7.634939 0.000000 10 C 1.319964 1.359455 5.745608 9.900026 0.000000 11 C 2.203665 1.320930 5.642718 11.276776 2.087686 12 C 2.436559 3.601574 3.342991 9.969111 3.473459 13 C 3.301842 4.373586 2.956258 9.979045 4.272441 14 C 4.628086 5.867162 2.475084 10.048181 5.724245 15 C 5.746967 6.876237 3.184968 10.389253 6.758669 16 C 4.749334 6.432375 1.302639 8.895486 6.008196 17 C 6.074952 8.068479 2.304989 7.770341 7.393263 18 C 5.268250 7.375072 1.379644 6.872407 6.574097 19 C 8.189551 10.338464 6.483271 1.169233 9.055691 20 C 5.629450 7.857808 2.463426 5.397703 6.857301 21 C 6.524695 8.777507 3.727617 4.840486 7.715250 22 C 7.229939 9.485217 4.872138 3.517542 8.313433 23 C 7.144116 9.356070 5.080301 2.604999 8.130634 24 C 6.333453 8.495673 4.246919 3.518968 7.316381 25 C 5.523475 7.706382 2.867260 4.842093 6.638116 26 C 4.001409 4.279374 4.421982 11.321883 4.597074 27 C 4.345154 4.332855 5.189915 11.498467 4.674693 28 C 5.409525 4.867320 6.541049 12.813713 5.490311 29 C 6.102703 5.330376 7.210372 13.896960 6.169618 30 C 5.863987 5.283187 6.682667 13.760454 6.110859 31 C 4.881724 4.776964 5.351606 12.537939 5.373687 32 H 2.099047 2.151112 6.377432 9.612847 1.080750 33 H 3.231786 2.148229 6.119598 12.216042 3.147344 34 H 3.249858 4.993514 1.934659 8.141494 4.367868 35 H 5.105223 6.104579 3.316425 10.941251 6.142023 36 H 6.946914 8.967483 3.347696 7.727928 8.254571 37 H 6.898673 9.108145 4.067840 5.643464 8.116128 38 H 8.054452 10.294599 5.829593 3.497726 9.108866 39 H 6.586728 8.632728 4.886590 3.500346 7.444954 40 H 5.124914 7.192056 2.522482 5.655304 6.209439 41 H 4.136068 4.405262 4.940687 10.698715 4.477280 42 H 7.039607 6.038454 8.285173 14.899875 6.978839 43 H 6.662332 5.963311 7.440814 14.668950 6.885016 44 H 3.261021 3.971276 4.037108 10.883318 4.124713 45 H 2.517654 4.194956 2.732917 9.120932 3.752360 46 H 5.641506 6.901857 3.005983 9.667207 6.636481 47 H 6.653599 7.873967 3.488826 10.589309 7.729130 48 H 6.076674 6.861418 4.187358 11.346211 6.940070 11 12 13 14 15 11 C 0.000000 12 C 2.523326 0.000000 13 C 3.343299 1.553618 0.000000 14 C 4.761025 2.549627 1.563916 0.000000 15 C 5.837704 3.921452 2.560092 1.535514 0.000000 16 C 5.441808 2.968081 2.521630 1.506454 2.487502 17 C 7.222215 4.777326 4.812201 3.917081 4.682865 18 C 6.663473 4.354815 4.257774 3.669449 4.360991 19 C 10.315221 8.889619 8.891372 8.911529 9.281899 20 C 7.363003 5.316745 5.262571 4.932224 5.497653 21 C 8.342040 6.344312 6.497801 6.139693 6.788025 22 C 9.209350 7.414231 7.559228 7.336096 7.904224 23 C 9.201267 7.601005 7.589525 7.529722 7.946646 24 C 8.322871 6.769591 6.566726 6.589344 6.884933 25 C 7.359629 5.583291 5.318038 5.229466 5.573679 26 C 3.218416 2.512362 1.526227 2.537880 3.003760 27 C 3.601094 3.567781 2.532871 3.628540 3.681382 28 C 4.235743 4.702735 3.806358 4.778407 4.684443 29 C 4.543381 5.064094 4.350705 5.133197 5.126353 30 C 4.240624 4.383113 3.849034 4.427513 4.660135 31 C 3.582827 3.107615 2.563063 3.125162 3.626458 32 H 3.131150 4.459867 5.200687 6.633112 7.612850 33 H 1.080501 2.856321 3.534234 4.814526 5.836410 34 H 4.356111 2.649620 1.924368 2.494237 3.084355 35 H 4.877801 2.750843 2.166446 1.092253 2.154863 36 H 8.147626 5.736002 5.871397 4.953666 5.682290 37 H 8.590169 6.499860 6.790314 6.306546 7.066503 38 H 10.043436 8.270705 8.518057 8.266324 8.883973 39 H 8.566970 7.227700 6.908295 7.064014 7.223685 40 H 6.815987 5.109389 4.608995 4.606346 4.797163 41 H 3.902184 3.807184 2.724637 3.870261 3.831792 42 H 5.367316 6.108696 5.433546 6.184921 6.094294 43 H 4.898389 5.065985 4.698267 5.102134 5.373591 44 H 2.737832 1.090467 2.189995 2.810308 4.228626 45 H 3.309960 1.090366 2.180619 2.759918 4.196942 46 H 6.016536 4.219008 2.780279 2.168972 1.091977 47 H 6.795710 4.716192 3.511158 2.172069 1.092418 48 H 5.800535 4.242722 2.824643 2.173877 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431547 0.000000 18 C 2.226675 1.365998 0.000000 19 C 7.735919 6.614593 5.703178 0.000000 20 C 3.596667 2.537738 1.474791 4.228471 0.000000 21 C 4.718048 3.033858 2.503690 3.719924 1.400125 22 C 5.973832 4.411111 3.775664 2.453720 2.420926 23 C 6.317065 5.203422 4.267420 1.435766 2.792706 24 C 5.537912 4.940296 3.764926 2.454349 2.420890 25 C 4.154976 3.757848 2.486944 3.720893 1.399666 26 C 3.866719 6.244227 5.750285 10.263401 6.751886 27 C 4.882340 7.242649 6.557940 10.506043 7.368328 28 C 6.137987 8.536108 7.911872 11.842643 8.749955 29 C 6.585302 8.991411 8.552842 12.886163 9.541988 30 C 5.873737 8.213490 7.955830 12.697999 9.081116 31 C 4.527403 6.847923 6.598492 11.454077 7.747981 32 H 6.802490 8.009093 7.101635 8.864593 7.175277 33 H 5.699526 7.615203 7.192477 11.223334 8.044219 34 H 2.460588 4.203941 3.183608 7.075766 3.778493 35 H 2.119953 4.266601 4.328826 9.791122 5.698929 36 H 3.489975 1.079740 2.208610 6.611945 2.940082 37 H 4.824785 2.751271 2.729299 4.584906 2.160972 38 H 6.861101 5.076408 4.649034 2.674673 3.403863 39 H 6.179011 5.877169 4.633603 2.675799 3.403891 40 H 3.776593 4.024851 2.686427 4.594362 2.150612 41 H 4.904371 7.146002 6.287314 9.749626 6.910936 42 H 7.650525 10.059129 9.630725 13.905271 10.614030 43 H 6.517026 8.771632 8.654446 13.588431 9.854646 44 H 3.359620 5.101524 4.953634 9.787305 6.059950 45 H 2.577035 3.931814 3.507180 8.028251 4.420629 46 H 2.772029 4.805964 4.205089 8.597155 5.107103 47 H 2.697446 4.498554 4.417133 9.472199 5.613368 48 H 3.440246 5.715252 5.413804 10.255120 6.541177 21 22 23 24 25 21 C 0.000000 22 C 1.385580 0.000000 23 C 2.407696 1.399503 0.000000 24 C 2.788464 2.425839 1.398910 0.000000 25 C 2.413812 2.788702 2.407843 1.386195 0.000000 26 C 8.012198 9.048743 9.001767 7.904246 6.700838 27 C 8.687292 9.590033 9.344176 8.134013 7.057216 28 C 10.070435 10.973538 10.705227 9.475181 8.422699 29 C 10.824690 11.827348 11.686074 10.511869 9.378117 30 C 10.298393 11.401233 11.422463 10.342599 9.119595 31 C 8.941523 10.068511 10.149602 9.120190 7.864912 32 H 7.944189 8.373789 8.084539 7.322881 6.837233 33 H 9.051723 10.006374 10.057087 9.161229 8.114954 34 H 5.101396 5.986380 5.822289 4.708165 3.525647 35 H 6.794586 8.062560 8.386285 7.533788 6.161129 36 H 2.940061 4.260254 5.272820 5.282902 4.283142 37 H 1.084444 2.133357 3.385670 3.872664 3.401460 38 H 2.147127 1.083889 2.156950 3.407479 3.872564 39 H 3.872442 3.407616 2.156393 1.083987 2.147775 40 H 3.395096 3.872227 3.390945 2.142626 1.083541 41 H 8.248736 9.036714 8.658897 7.395744 6.420574 42 H 11.902770 12.894410 12.725267 11.531503 10.419619 43 H 11.024605 12.179559 12.284344 11.251155 9.995580 44 H 7.004564 8.155022 8.468756 7.709609 6.484915 45 H 5.347557 6.433492 6.722309 6.013876 4.839306 46 H 6.463944 7.451981 7.325070 6.167437 4.935857 47 H 6.815024 7.973614 8.120623 7.151650 5.835570 48 H 7.845619 8.948591 8.942665 7.830517 6.547936 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824880 2.428752 1.385025 0.000000 30 C 2.442892 2.786026 2.381061 1.390394 0.000000 31 C 1.394831 2.378991 2.720758 2.393895 1.384244 32 H 5.568733 5.505685 6.288945 7.057758 7.108169 33 H 3.043088 3.527970 3.903759 3.892639 3.447959 34 H 3.197019 3.608741 4.993241 5.876825 5.635282 35 H 2.757328 4.038598 4.997119 5.053935 4.098177 36 H 7.297885 8.317862 9.606190 10.030991 9.208547 37 H 8.313500 9.129015 10.497578 11.137388 10.486866 38 H 10.022376 10.608537 11.992924 12.816497 12.344541 39 H 8.128640 8.173880 9.462346 10.592167 10.564609 40 H 5.891309 6.132542 7.476901 8.481911 8.314809 41 H 2.145782 1.081630 2.146197 3.402921 3.867552 42 H 3.907851 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868941 3.377687 2.162441 1.083413 44 H 2.749450 3.989350 4.924422 4.982895 4.054475 45 H 3.461340 4.470446 5.691260 6.121390 5.429660 46 H 3.331751 3.676737 4.769582 5.475878 5.248972 47 H 4.010690 4.742088 5.666158 5.990333 5.427268 48 H 2.668938 3.204413 3.955687 4.271153 3.877399 31 32 33 34 35 31 C 0.000000 32 H 6.411749 0.000000 33 H 2.987298 4.162024 0.000000 34 H 4.435265 5.003295 4.922447 0.000000 35 H 2.822817 7.125083 4.725442 3.495816 0.000000 36 H 7.845452 8.823078 8.546086 5.243990 5.211608 37 H 9.108118 8.412627 9.233546 5.634958 6.808477 38 H 10.997213 9.127474 10.844548 7.009001 8.930246 39 H 9.418471 7.359184 9.431872 4.990516 8.070742 40 H 7.117858 6.473453 7.531728 2.742929 5.621111 41 H 3.366897 5.163506 4.106220 3.168289 4.521123 42 H 3.386791 7.818506 4.655018 6.930102 6.061353 43 H 2.135445 7.901304 3.969697 6.556913 4.570938 44 H 2.817707 5.160211 2.702875 3.630704 2.565699 45 H 4.112243 4.600830 3.799609 2.536179 3.067788 46 H 4.259486 7.383040 6.172082 2.656114 3.061283 47 H 4.434584 8.582234 6.759778 3.898323 2.513948 48 H 3.078711 7.835024 5.639034 3.749847 2.474060 36 37 38 39 40 36 H 0.000000 37 H 2.330350 0.000000 38 H 4.724337 2.457728 0.000000 39 H 6.294185 4.956605 4.302214 0.000000 40 H 4.750489 4.297568 4.956098 2.472492 0.000000 41 H 8.221855 8.801880 10.077538 7.332825 5.450519 42 H 11.094775 12.220439 13.888076 11.571154 9.503902 43 H 9.717517 11.129238 13.090972 11.525809 9.232846 44 H 5.992467 7.014336 8.955378 8.229273 6.059946 45 H 4.838172 5.459802 7.249880 6.583664 4.540468 46 H 5.816436 6.899796 8.478125 6.390638 4.051444 47 H 5.389791 7.002449 8.905749 7.565701 5.169225 48 H 6.712502 8.126044 9.938616 8.093141 5.707064 41 42 43 44 45 41 H 0.000000 42 H 4.287681 0.000000 43 H 4.950548 2.519192 0.000000 44 H 4.472146 5.979811 4.534259 0.000000 45 H 4.540109 7.176598 6.085361 1.772341 0.000000 46 H 3.515786 6.435842 6.083864 4.762132 4.409181 47 H 4.910433 6.909892 6.008323 4.910365 4.851228 48 H 3.561974 5.172473 4.576254 4.425110 4.754849 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774335 1.771384 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320321 0.0729952 0.0654946 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2249505291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1824998663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000605 -0.000231 0.000349 Rot= 1.000000 0.000000 -0.000014 -0.000017 Ang= 0.00 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 6.33D-15 for 3631. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3512 701. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3631. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1437 981. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438239 A.U. after 11 cycles NFock= 11 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 0.000010911 0.000022977 0.000026364 2 9 0.000000461 0.000001381 0.000001950 3 9 -0.000002047 0.000000513 0.000000483 4 8 -0.000009508 -0.000012881 0.000000715 5 7 0.000016539 -0.000028959 -0.000026896 6 7 -0.000002227 0.000004612 0.000007025 7 7 -0.000000572 0.000000484 0.000001976 8 7 0.000009974 0.000014536 0.000008078 9 7 -0.015241006 0.008880503 -0.013705077 10 6 0.000000763 0.000000070 0.000001473 11 6 -0.000004638 0.000012876 0.000010578 12 6 0.000000398 0.000015932 0.000008389 13 6 0.000000579 0.000027652 0.000007238 14 6 0.000003422 0.000034855 0.000005216 15 6 0.000010832 -0.000000300 0.000001040 16 6 0.000001766 -0.000050384 -0.000011583 17 6 -0.000014765 -0.000010924 -0.000003051 18 6 0.000015011 0.000007999 -0.000003484 19 6 0.014944475 -0.008710636 0.013434754 20 6 -0.000036326 0.000008277 -0.000027678 21 6 0.000043268 0.000003733 0.000072569 22 6 -0.000184657 0.000080128 0.000088523 23 6 0.000340832 -0.000203155 0.000309531 24 6 0.000049564 0.000011725 -0.000218879 25 6 0.000055213 -0.000057834 0.000015429 26 6 -0.000012435 -0.000027905 -0.000011043 27 6 0.000006601 0.000012619 0.000004980 28 6 0.000001902 0.000002803 0.000000561 29 6 -0.000001668 -0.000000191 0.000000047 30 6 0.000003751 0.000007551 0.000003323 31 6 -0.000004544 -0.000006252 -0.000002426 32 1 0.000001907 -0.000002429 -0.000000953 33 1 0.000004128 -0.000005406 -0.000004610 34 1 0.000005554 0.000005614 -0.000002693 35 1 -0.000010958 -0.000013336 0.000000707 36 1 -0.000003436 -0.000011008 -0.000002026 37 1 0.000007881 -0.000006851 0.000005248 38 1 0.000001763 0.000001251 -0.000007128 39 1 -0.000011631 -0.000008982 -0.000001065 40 1 0.000003998 -0.000007497 0.000004510 41 1 0.000000063 0.000001012 -0.000000154 42 1 0.000000321 0.000002903 0.000001243 43 1 -0.000001190 -0.000000266 0.000000270 44 1 -0.000000692 0.000000252 0.000004836 45 1 0.000004521 -0.000001278 0.000000575 46 1 -0.000001557 0.000000878 -0.000000330 47 1 -0.000001465 0.000001355 -0.000000051 48 1 -0.000001073 0.000001984 0.000001498 ------------------------------------------------------------------- Cartesian Forces: Max 0.015241006 RMS 0.002607503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022337821 RMS 0.001385725 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312229 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27643 0.00001 0.00000 0.00002 0.00002 3.27645 R2 3.24701 -0.00002 0.00000 -0.00004 -0.00004 3.24697 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84016 -0.00001 0.00000 -0.00001 -0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46163 -0.00001 0.00000 -0.00002 -0.00002 2.46161 R14 2.60715 -0.00001 0.00000 -0.00002 -0.00002 2.60713 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95537 0.00000 0.00000 0.00001 0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58137 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78695 -0.00003 0.00000 -0.00007 -0.00007 2.78688 R32 2.71320 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64585 0.00006 0.00000 0.00013 0.00013 2.64598 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61837 -0.00008 0.00000 -0.00017 -0.00017 2.61820 R36 2.04930 -0.00001 0.00000 -0.00001 -0.00001 2.04929 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64356 0.00016 0.00000 0.00035 0.00035 2.64390 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04760 0.00000 0.00000 -0.00001 -0.00001 2.04758 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56307 A2 1.86179 0.00001 0.00000 0.00001 0.00001 1.86180 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95817 -0.00001 0.00000 -0.00003 -0.00003 1.95814 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92901 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A17 1.85921 0.00000 0.00000 0.00000 0.00000 1.85920 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A22 1.92948 0.00000 0.00000 0.00000 0.00000 1.92949 A23 1.86904 0.00000 0.00000 0.00000 0.00000 1.86904 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A26 1.92721 0.00000 0.00000 0.00000 0.00000 1.92720 A27 1.94385 0.00000 0.00000 0.00000 0.00000 1.94384 A28 1.92705 0.00001 0.00000 0.00001 0.00001 1.92707 A29 1.88462 0.00000 0.00000 0.00000 0.00000 1.88462 A30 1.91484 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88970 0.00000 0.00000 -0.00001 -0.00001 1.88970 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92598 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89108 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14498 -0.00001 0.00000 -0.00001 -0.00001 2.14497 A41 2.15352 0.00000 0.00000 0.00001 0.00001 2.15353 A42 1.92611 -0.00001 0.00000 -0.00002 -0.00002 1.92609 A43 2.10984 0.00000 0.00000 0.00001 0.00001 2.10985 A44 2.24702 0.00000 0.00000 0.00001 0.00001 2.24703 A45 1.99274 0.00002 0.00000 0.00004 0.00004 1.99278 A46 2.08177 -0.00001 0.00000 -0.00001 -0.00001 2.08176 A47 2.20863 -0.00001 0.00000 -0.00002 -0.00002 2.20860 A48 2.11358 -0.00002 0.00000 -0.00005 -0.00005 2.11353 A49 2.09065 -0.00002 0.00000 -0.00005 -0.00005 2.09060 A50 2.07896 0.00005 0.00000 0.00011 0.00011 2.07906 A51 2.10655 0.00001 0.00000 0.00001 0.00001 2.10657 A52 2.10014 0.00001 0.00000 0.00001 0.00001 2.10015 A53 2.07634 -0.00001 0.00000 -0.00003 -0.00003 2.07632 A54 2.08828 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09520 0.00002 0.00000 0.00006 0.00006 2.09525 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09352 -0.00002 0.00000 -0.00003 -0.00003 2.09348 A59 2.09775 0.00004 0.00000 0.00009 0.00009 2.09783 A60 2.08847 -0.00005 0.00000 -0.00011 -0.00011 2.08836 A61 2.09502 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A64 2.08506 0.00001 0.00000 0.00001 0.00001 2.08507 A65 2.09180 -0.00001 0.00000 -0.00002 -0.00002 2.09178 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14105 -0.00001 0.00000 -0.00002 -0.00002 3.14104 A85 3.14235 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00035 0.00000 0.00000 0.00000 0.00000 0.00034 D2 3.12667 0.00001 0.00000 0.00003 0.00003 3.12670 D3 0.00789 0.00000 0.00000 0.00000 0.00000 0.00790 D4 -3.11345 0.00001 0.00000 0.00002 0.00002 -3.11343 D5 1.25111 0.00000 0.00000 -0.00001 -0.00001 1.25110 D6 -0.86317 0.00000 0.00000 -0.00001 -0.00001 -0.86318 D7 -2.96345 0.00000 0.00000 -0.00001 -0.00001 -2.96346 D8 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D9 3.08509 0.00001 0.00000 0.00002 0.00002 3.08510 D10 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00676 D11 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D12 -3.07960 -0.00001 0.00000 -0.00002 -0.00002 -3.07962 D13 0.06897 -0.00001 0.00000 -0.00002 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0.00000 0.00000 0.00000 0.00000 -1.09885 D33 3.07077 0.00000 0.00000 0.00000 0.00000 3.07077 D34 -1.08959 0.00000 0.00000 0.00001 0.00001 -1.08959 D35 1.02639 0.00000 0.00000 0.00000 0.00000 1.02639 D36 -1.11716 0.00000 0.00000 0.00000 0.00000 -1.11716 D37 1.00567 0.00000 0.00000 0.00001 0.00001 1.00567 D38 3.12165 0.00000 0.00000 0.00000 0.00000 3.12165 D39 -1.03990 0.00000 0.00000 0.00000 0.00000 -1.03990 D40 1.09200 0.00000 0.00000 0.00000 0.00000 1.09200 D41 -3.12827 0.00000 0.00000 0.00000 0.00000 -3.12827 D42 3.12960 0.00000 0.00000 0.00000 0.00000 3.12959 D43 -1.02168 0.00000 0.00000 0.00000 0.00000 -1.02169 D44 1.04123 0.00000 0.00000 -0.00001 -0.00001 1.04122 D45 1.02523 0.00000 0.00000 0.00000 0.00000 1.02523 D46 -3.12605 0.00000 0.00000 0.00000 0.00000 -3.12606 D47 -1.06314 0.00000 0.00000 0.00000 0.00000 -1.06315 D48 -0.02859 -0.00001 0.00000 -0.00003 -0.00003 -0.02862 D49 -3.13839 -0.00001 0.00000 -0.00001 -0.00001 -3.13841 D50 2.04413 -0.00002 0.00000 -0.00003 -0.00003 2.04410 D51 -1.06567 -0.00001 0.00000 -0.00001 -0.00001 -1.06569 D52 -2.13032 -0.00002 0.00000 -0.00003 -0.00003 -2.13036 D53 1.04306 -0.00001 0.00000 -0.00001 -0.00001 1.04304 D54 1.00567 0.00000 0.00000 0.00000 0.00000 1.00568 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10252 D56 -1.08950 0.00000 0.00000 0.00000 0.00000 -1.08950 D57 -1.13327 0.00000 0.00000 -0.00001 -0.00001 -1.13328 D58 0.96357 0.00000 0.00000 0.00000 0.00000 0.96356 D59 3.05474 0.00000 0.00000 0.00000 0.00000 3.05474 D60 3.08336 0.00000 0.00000 0.00000 0.00000 3.08336 D61 -1.10299 0.00000 0.00000 0.00000 0.00000 -1.10298 D62 0.98819 0.00000 0.00000 0.00000 0.00000 0.98819 D63 2.37438 -0.00003 0.00000 -0.00006 -0.00006 2.37431 D64 -0.78396 -0.00001 0.00000 -0.00002 -0.00002 -0.78398 D65 -1.75993 -0.00003 0.00000 -0.00006 -0.00006 -1.75999 D66 1.36492 -0.00001 0.00000 -0.00002 -0.00002 1.36490 D67 0.31458 -0.00003 0.00000 -0.00006 -0.00006 0.31452 D68 -2.84376 -0.00001 0.00000 -0.00002 -0.00002 -2.84378 D69 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0.00000 0.00000 0.00000 -3.11582 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13860 0.00000 0.00000 0.00001 0.00001 3.13861 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00658 0.00000 0.00000 0.00000 0.00000 0.00658 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D94 0.00211 0.00000 0.00000 0.00001 0.00001 0.00212 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00441 D96 3.13989 0.00001 0.00000 0.00001 0.00001 3.13991 D97 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13892 -0.00001 0.00000 -0.00002 -0.00002 3.13890 D100 0.00363 0.00000 0.00000 -0.00001 -0.00001 0.00363 D101 -3.10985 0.00001 0.00000 0.00002 0.00002 -3.10983 D102 0.02585 0.00001 0.00000 0.00001 0.00001 0.02586 D103 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D104 3.13736 0.00000 0.00000 -0.00001 -0.00001 3.13735 D105 -0.02251 -0.00001 0.00000 -0.00001 -0.00001 -0.02252 D106 3.10867 -0.00001 0.00000 -0.00002 -0.00002 3.10865 D107 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13325 D108 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D109 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00392 0.00000 0.00000 0.00000 0.00000 0.00392 D112 -3.13583 0.00000 0.00000 0.00001 0.00001 -3.13582 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D120 0.00034 0.00000 0.00000 0.00000 0.00000 0.00035 D121 3.13230 0.00000 0.00000 -0.00001 -0.00001 3.13230 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00834 0.00000 0.00000 -0.00001 -0.00001 -0.00835 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022338 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032940 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.437185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994071 7.921671 6.673547 2 9 0 -2.010408 10.815001 2.839356 3 9 0 2.400145 9.471459 -0.009261 4 8 0 1.072546 8.392352 4.463224 5 7 0 1.122481 11.162735 5.087382 6 7 0 2.149902 10.896756 5.925351 7 7 0 2.716764 12.531994 4.469562 8 7 0 -0.510289 7.360412 6.486420 9 7 0 3.778653 4.298388 11.973989 10 6 0 3.076984 11.742486 5.516003 11 6 0 1.481015 12.132731 4.227969 12 6 0 -0.102588 10.394673 5.143681 13 6 0 -0.064854 9.168522 4.190340 14 6 0 -1.365465 8.318998 4.370805 15 6 0 -1.375097 7.104051 3.431862 16 6 0 -1.498310 7.858501 5.798986 17 6 0 -2.210080 7.231679 8.037938 18 6 0 -0.890596 7.007422 7.764761 19 6 0 2.999110 4.752982 11.272855 20 6 0 0.110613 6.432094 8.682081 21 6 0 -0.114558 6.388914 10.063376 22 6 0 0.826810 5.836157 10.916529 23 6 0 2.019199 5.323282 10.392813 24 6 0 2.260016 5.369239 9.015366 25 6 0 1.309150 5.920706 8.170953 26 6 0 0.058578 9.653593 2.748523 27 6 0 1.181890 9.326466 1.991222 28 6 0 1.304437 9.801814 0.695724 29 6 0 0.343135 10.604057 0.103607 30 6 0 -0.783235 10.936695 0.847809 31 6 0 -0.904029 10.460412 2.141909 32 1 0 4.045300 11.796140 5.992978 33 1 0 0.819116 12.512199 3.462871 34 1 0 0.912928 7.953580 5.317755 35 1 0 -2.220266 8.957047 4.135808 36 1 0 -2.759063 7.016101 8.942365 37 1 0 -1.023770 6.804875 10.483272 38 1 0 0.646916 5.808053 11.985008 39 1 0 3.185020 4.972715 8.612692 40 1 0 1.489797 5.952564 7.103057 41 1 0 1.956088 8.706253 2.422356 42 1 0 0.473921 10.958487 -0.911535 43 1 0 -1.567198 11.561145 0.436412 44 1 0 -0.941323 11.046695 4.897695 45 1 0 -0.211097 10.059098 6.175434 46 1 0 -0.494738 6.483411 3.611268 47 1 0 -2.270772 6.501501 3.599430 48 1 0 -1.368071 7.426901 2.388412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903058 0.000000 3 F 8.726931 5.419659 0.000000 4 O 4.652359 4.243912 4.788540 0.000000 5 N 5.474158 3.871631 5.519838 2.840262 0.000000 6 N 5.989273 5.180563 6.108495 3.093631 1.352232 7 N 7.663306 5.286945 5.433874 4.454226 2.190505 8 N 2.553273 5.242673 7.424353 2.768318 4.368168 9 N 9.332345 12.626204 13.124757 8.971909 10.079677 10 C 7.266102 5.822905 6.012006 4.043453 2.083245 11 C 6.613643 3.981796 5.087365 3.769964 1.344630 12 C 4.100842 3.020988 5.802483 2.419350 1.447025 13 C 4.037482 2.884655 4.879000 1.403776 2.488238 14 C 2.848306 2.998553 5.890073 2.440865 3.845802 15 C 3.714579 3.811278 5.630134 2.952014 5.044954 16 C 1.733825 4.214564 7.178810 2.945939 4.277018 17 C 1.718224 6.317066 9.540871 4.990128 5.938430 18 C 2.539922 6.325445 8.794082 4.083148 5.337364 19 C 8.192218 11.531143 12.243730 7.957872 9.103118 20 C 3.986491 7.605658 9.487841 4.750439 6.026997 21 C 4.704453 8.681646 10.829767 6.065038 7.005723 22 C 6.078766 9.903506 11.621691 6.945478 7.901823 23 C 6.761467 10.171107 11.205161 6.743542 7.940460 24 C 6.293207 9.275557 9.914220 5.592074 7.091378 25 C 4.976323 7.962381 8.984098 4.462316 6.084581 26 C 5.265362 2.374410 3.622359 2.357766 2.979875 27 C 6.429329 3.622960 2.346721 2.644867 3.600225 28 C 7.599110 4.075525 1.344141 4.029195 4.601290 29 C 7.841954 3.614967 2.350915 4.942665 5.075185 30 C 6.922239 2.342440 3.607685 4.794668 4.653689 31 C 5.599038 1.355080 4.064865 3.684051 3.643598 32 H 8.063958 6.897794 6.643610 4.771078 3.124769 33 H 6.776561 3.357895 4.878673 4.247126 2.133570 34 H 4.135677 4.782895 5.735231 0.973767 3.224230 35 H 2.847963 2.275263 6.228517 3.356888 4.116371 36 H 2.454144 7.227645 10.619691 6.052933 6.864536 37 H 4.432078 8.688154 11.354607 6.569292 7.260369 38 H 6.777594 10.759826 12.663209 7.964734 8.745057 39 H 7.116024 9.718858 9.756681 5.777071 7.416079 40 H 4.915987 7.353494 7.987267 3.618754 5.598549 41 H 6.572082 4.511519 2.587565 2.245957 3.719081 42 H 8.875962 4.501296 2.595320 5.985937 6.037330 43 H 7.360950 2.554859 4.506132 5.764089 5.387451 44 H 4.139227 2.330962 6.142067 3.360055 2.075748 45 H 3.544242 3.865013 6.739018 2.712461 2.044578 46 H 4.206282 4.653577 5.515162 2.612713 5.166273 47 H 3.462692 4.387686 6.607629 3.936906 5.954432 48 H 4.609887 3.477811 4.912078 3.345678 5.238677 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460621 6.420813 0.000000 9 N 9.098205 11.190903 7.608183 0.000000 10 C 1.319964 1.359455 5.745677 9.879906 0.000000 11 C 2.203667 1.320929 5.642775 11.254195 2.087687 12 C 2.436556 3.601572 3.343038 9.943935 3.473456 13 C 3.301848 4.373592 2.956290 9.953691 4.272448 14 C 4.628094 5.867169 2.475084 10.021760 5.724255 15 C 5.746975 6.876243 3.184955 10.363437 6.758680 16 C 4.749359 6.432398 1.302629 8.868563 6.008222 17 C 6.074970 8.068484 2.305011 7.743489 7.393280 18 C 5.268299 7.375112 1.379635 6.845316 6.574149 19 C 8.189196 10.338160 6.482634 1.142774 9.055417 20 C 5.629518 7.857869 2.463376 5.370650 6.857380 21 C 6.524698 8.777504 3.727604 4.814336 7.715263 22 C 7.229945 9.485227 4.872069 3.492325 8.313464 23 C 7.144153 9.356122 5.080169 2.578024 8.130705 24 C 6.333544 8.495765 4.246756 3.493770 7.316506 25 C 5.523647 7.706543 2.867187 4.815958 6.638307 26 C 4.001415 4.279383 4.422008 11.297186 4.597085 27 C 4.345138 4.332830 5.189956 11.475208 4.674678 28 C 5.409501 4.867279 6.541087 12.790962 5.490284 29 C 6.102686 5.330349 7.210399 13.873364 6.169601 30 C 5.863985 5.283187 6.682681 13.735714 6.110861 31 C 4.881734 4.776983 5.351617 12.512709 5.373703 32 H 2.099047 2.151112 6.377504 9.594785 1.080750 33 H 3.231788 2.148229 6.119646 12.192813 3.147344 34 H 3.249856 4.993509 1.934727 8.116543 4.367865 35 H 5.105223 6.104580 3.316420 10.914542 6.142025 36 H 6.946928 8.967481 3.347717 7.701847 8.254582 37 H 6.898574 9.108028 4.067814 5.618540 8.116030 38 H 8.054397 10.294541 5.829530 3.476635 9.108828 39 H 6.586922 8.632931 4.886455 3.479287 7.445197 40 H 5.125209 7.192332 2.522423 5.630377 6.209759 41 H 4.136041 4.405221 4.940740 10.676362 4.477250 42 H 7.039583 6.038417 8.285201 14.876657 6.978813 43 H 6.662334 5.963320 7.440820 14.643820 6.885024 44 H 3.261017 3.971273 4.037142 10.857798 4.124708 45 H 2.517644 4.194947 2.732971 9.095446 3.752349 46 H 5.641518 6.901868 3.005973 9.642164 6.636497 47 H 6.653610 7.873975 3.488801 10.563261 7.729144 48 H 6.076674 6.861417 4.187348 11.320763 6.940073 11 12 13 14 15 11 C 0.000000 12 C 2.523326 0.000000 13 C 3.343301 1.553618 0.000000 14 C 4.761030 2.549632 1.563920 0.000000 15 C 5.837704 3.921455 2.560092 1.535514 0.000000 16 C 5.441830 2.968103 2.521645 1.506455 2.487499 17 C 7.222213 4.777320 4.812210 3.917079 4.682886 18 C 6.663500 4.354823 4.257780 3.669424 4.360974 19 C 10.314831 8.889094 8.890832 8.910908 9.281292 20 C 7.363041 5.316743 5.262562 4.932171 5.497605 21 C 8.342018 6.344261 6.497788 6.139655 6.788031 22 C 9.209325 7.414150 7.559189 7.336012 7.904188 23 C 9.201279 7.600945 7.589454 7.529598 7.946522 24 C 8.322911 6.769552 6.566617 6.589169 6.884704 25 C 7.359750 5.583347 5.318033 5.229387 5.573551 26 C 3.218417 2.512361 1.526226 2.537881 3.003755 27 C 3.601060 3.567766 2.532872 3.628557 3.681408 28 C 4.235694 4.702714 3.806357 4.778423 4.684472 29 C 4.543344 5.064075 4.350701 5.133204 5.126368 30 C 4.240615 4.383103 3.849029 4.427508 4.660128 31 C 3.582839 3.107615 2.563058 3.125149 3.626437 32 H 3.131151 4.459864 5.200696 6.633124 7.612866 33 H 1.080501 2.856322 3.534231 4.814527 5.836403 34 H 4.356106 2.649625 1.924372 2.494257 3.084373 35 H 4.877801 2.750844 2.166448 1.092253 2.154866 36 H 8.147619 5.735993 5.871407 4.953668 5.682319 37 H 8.590041 6.499727 6.790238 6.306471 7.066492 38 H 10.043352 8.270586 8.517994 8.266234 8.883944 39 H 8.567104 7.227727 6.908233 7.063861 7.223453 40 H 6.816207 5.109518 4.609040 4.606271 4.797000 41 H 3.902138 3.807167 2.724641 3.870288 3.831834 42 H 5.367270 6.108674 5.433543 6.184930 6.094313 43 H 4.898390 5.065977 4.698261 5.102123 5.373576 44 H 2.737833 1.090467 2.189996 2.810310 4.228625 45 H 3.309957 1.090366 2.180621 2.759927 4.196950 46 H 6.016539 4.219011 2.780279 2.168972 1.091976 47 H 6.795713 4.716198 3.511160 2.172071 1.092418 48 H 5.800526 4.242715 2.824636 2.173873 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431549 0.000000 18 C 2.226640 1.366000 0.000000 19 C 7.735262 6.613947 5.702546 0.000000 20 C 3.596596 2.537690 1.474753 4.227877 0.000000 21 C 4.717996 3.033787 2.503681 3.719414 1.400194 22 C 5.973718 4.410949 3.775578 2.453391 2.420917 23 C 6.316918 5.203289 4.267304 1.435250 2.792627 24 C 5.537738 4.940224 3.764839 2.454035 2.420883 25 C 4.154889 3.757835 2.486931 3.720396 1.399736 26 C 3.866727 6.244229 5.750287 10.262892 6.751879 27 C 4.882362 7.242677 6.557966 10.505606 7.368352 28 C 6.138007 8.536131 7.911894 11.842226 8.749978 29 C 6.585312 8.991410 8.552845 12.885704 9.541989 30 C 5.873735 8.213464 7.955812 12.697481 9.081091 31 C 4.527397 6.847894 6.598469 11.453534 7.747948 32 H 6.802517 8.009117 7.101697 8.864406 7.175376 33 H 5.699544 7.615193 7.192492 11.222909 8.044240 34 H 2.460628 4.204012 3.183669 7.075253 3.778533 35 H 2.119949 4.266570 4.328783 9.790480 5.698858 36 H 3.489982 1.079743 2.208619 6.611312 2.940043 37 H 4.824712 2.751209 2.729297 4.584460 2.161037 38 H 6.860991 5.076268 4.648969 2.674538 3.403877 39 H 6.178858 5.877106 4.633537 2.675689 3.403907 40 H 3.776503 4.024826 2.686419 4.593935 2.150677 41 H 4.904403 7.146054 6.287362 9.749234 6.910986 42 H 7.650536 10.059127 9.630729 13.904828 10.614033 43 H 6.517018 8.771589 8.654414 13.587890 9.854607 44 H 3.359634 5.101492 4.953622 9.786752 6.059925 45 H 2.577063 3.931813 3.507193 8.027702 4.420626 46 H 2.772028 4.806008 4.205092 8.596585 5.107076 47 H 2.697441 4.498577 4.417106 9.471558 5.613301 48 H 3.440241 5.715264 5.413786 10.254533 6.541133 21 22 23 24 25 21 C 0.000000 22 C 1.385490 0.000000 23 C 2.407699 1.399682 0.000000 24 C 2.788667 2.426214 1.399094 0.000000 25 C 2.414007 2.788905 2.407851 1.386109 0.000000 26 C 8.012190 9.048719 9.001711 7.904135 6.700830 27 C 8.687328 9.590070 9.344159 8.133917 7.057228 28 C 10.070469 10.973578 10.705217 9.475088 8.422711 29 C 10.824690 11.827345 11.686040 10.511765 9.378114 30 C 10.298356 11.401178 11.422397 10.342482 9.119575 31 C 8.941477 10.068441 10.149522 9.120069 7.864888 32 H 7.944222 8.373854 8.084648 7.323055 6.837457 33 H 9.051687 10.006329 10.057078 9.161238 8.115045 34 H 5.101454 5.986415 5.822243 4.708056 3.525664 35 H 6.794511 8.062432 8.386145 7.533617 6.161050 36 H 2.939972 4.260056 5.272686 5.282863 4.283144 37 H 1.084437 2.133254 3.385699 3.872861 3.401630 38 H 2.147070 1.083881 2.157139 3.407847 3.872759 39 H 3.872637 3.407984 2.156587 1.083979 2.147722 40 H 3.395268 3.872424 3.390981 2.142530 1.083535 41 H 8.248807 9.036796 8.658906 7.395662 6.420604 42 H 11.902773 12.894414 12.725239 11.531401 10.419618 43 H 11.024545 12.179475 12.284262 11.251033 9.995552 44 H 7.004480 8.154898 8.468676 7.709559 6.484953 45 H 5.347492 6.433387 6.722236 6.013851 4.839374 46 H 6.463991 7.451998 7.324966 6.167198 4.935724 47 H 6.815022 7.973558 8.120474 7.151393 5.835407 48 H 7.845623 8.948562 8.942553 7.830295 6.547818 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824878 2.428752 1.385025 0.000000 30 C 2.442891 2.786027 2.381062 1.390393 0.000000 31 C 1.394830 2.378992 2.720758 2.393894 1.384244 32 H 5.568747 5.505675 6.288924 7.057745 7.108176 33 H 3.043080 3.527924 3.903694 3.892585 3.447940 34 H 3.197016 3.608737 4.993237 5.876821 5.635279 35 H 2.757330 4.038612 4.997133 5.053940 4.098171 36 H 7.297887 8.317890 9.606212 10.030987 9.208518 37 H 8.313423 9.128979 10.497536 11.137309 10.486751 38 H 10.022324 10.608543 11.992931 12.816459 12.344453 39 H 8.128576 8.173833 9.462303 10.592113 10.564541 40 H 5.891347 6.132608 7.476964 8.481952 8.314828 41 H 2.145782 1.081630 2.146197 3.402921 3.867553 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409950 3.868942 3.377688 2.162441 1.083413 44 H 2.749450 3.989337 4.924400 4.982874 4.054463 45 H 3.461340 4.470435 5.691244 6.121375 5.429651 46 H 3.331748 3.676764 4.769615 5.475896 5.248969 47 H 4.010686 4.742113 5.666188 5.990346 5.427258 48 H 2.668926 3.204436 3.955717 4.271168 3.877389 31 32 33 34 35 31 C 0.000000 32 H 6.411767 0.000000 33 H 2.987306 4.162024 0.000000 34 H 4.435261 5.003294 4.922439 0.000000 35 H 2.822804 7.125086 4.725441 3.495833 0.000000 36 H 7.845422 8.823096 8.546070 5.244062 5.211580 37 H 9.107998 8.412546 9.233407 5.634970 6.808358 38 H 10.997113 9.127466 10.844448 7.009016 8.930109 39 H 9.418396 7.359492 9.431966 4.990448 8.070596 40 H 7.117871 6.473813 7.531904 2.743018 5.621037 41 H 3.366897 5.163482 4.106166 3.168285 4.521145 42 H 3.386790 7.818485 4.654955 6.930098 6.061360 43 H 2.135445 7.901315 3.969692 6.556910 4.570925 44 H 2.817707 5.160205 2.702881 3.630710 2.565696 45 H 4.112242 4.600818 3.799611 2.536188 3.067792 46 H 4.259469 7.383061 6.172076 2.656129 3.061285 47 H 4.434561 8.582251 6.759774 3.898348 2.513952 48 H 3.078683 7.835033 5.639016 3.749854 2.474061 36 37 38 39 40 36 H 0.000000 37 H 2.330290 0.000000 38 H 4.724166 2.457653 0.000000 39 H 6.294143 4.956793 4.302590 0.000000 40 H 4.750471 4.297709 4.956286 2.472425 0.000000 41 H 8.221909 8.801883 10.077589 7.332792 5.450614 42 H 11.094772 12.220360 13.888043 11.571104 9.503945 43 H 9.717470 11.129097 13.090854 11.525735 9.232852 44 H 5.992431 7.014164 8.955215 8.229286 6.060044 45 H 4.838168 5.459658 7.249740 6.583702 4.540611 46 H 5.816488 6.899830 8.478149 6.390389 4.051268 47 H 5.389823 7.002451 8.905711 7.565424 5.169004 48 H 6.712520 8.126021 9.938587 8.092919 5.706922 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950549 2.519192 0.000000 44 H 4.472131 5.979787 4.534250 0.000000 45 H 4.540096 7.176579 6.085354 1.772341 0.000000 46 H 3.515834 6.435865 6.083853 4.762132 4.409188 47 H 4.910476 6.909912 6.008302 4.910368 4.851242 48 H 3.562012 5.172494 4.576235 4.425102 4.754849 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774334 1.771383 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321787 0.0730471 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 3127.1053113074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0628505511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000458 0.000268 -0.000402 Rot= 1.000000 -0.000002 0.000016 0.000014 Ang= 0.00 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 7.11D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2372 2262. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3655 3654. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390284 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001749 0.000047174 -0.000019461 2 9 0.000001054 0.000002952 -0.000000205 3 9 0.000000963 -0.000000260 -0.000001880 4 8 -0.000004718 -0.000005520 -0.000009368 5 7 0.000018509 -0.000026282 -0.000026927 6 7 -0.000003100 0.000006009 0.000005197 7 7 0.000002906 0.000002075 0.000002088 8 7 -0.000002952 0.000030160 0.000006199 9 7 0.029603319 -0.017255492 0.026612138 10 6 0.000000944 0.000000921 0.000000519 11 6 -0.000005779 0.000009557 0.000012674 12 6 -0.000002306 0.000012713 0.000008797 13 6 -0.000004327 0.000020983 0.000008822 14 6 0.000004005 0.000029634 0.000008846 15 6 0.000012115 0.000005301 -0.000001748 16 6 -0.000034731 -0.000034977 -0.000023534 17 6 0.000013746 -0.000022527 -0.000007978 18 6 -0.000022464 0.000007061 0.000009873 19 6 -0.029024947 0.016915547 -0.026096092 20 6 0.000060324 -0.000039001 0.000053808 21 6 -0.000044915 0.000074283 -0.000130770 22 6 0.000364136 -0.000155333 -0.000173283 23 6 -0.000666220 0.000386233 -0.000604991 24 6 -0.000084484 -0.000000757 0.000425072 25 6 -0.000141028 0.000036053 -0.000041788 26 6 -0.000009921 -0.000026650 -0.000008575 27 6 0.000005986 0.000013836 0.000003918 28 6 -0.000001486 0.000003657 0.000002059 29 6 -0.000000504 -0.000000473 -0.000000570 30 6 0.000002711 0.000007712 0.000003466 31 6 -0.000004773 -0.000006307 -0.000001862 32 1 0.000002107 -0.000002340 -0.000000963 33 1 0.000003891 -0.000005550 -0.000004543 34 1 -0.000004382 -0.000002829 0.000010903 35 1 -0.000010518 -0.000013625 -0.000000798 36 1 0.000002475 -0.000012226 -0.000005664 37 1 -0.000017394 0.000007995 -0.000012791 38 1 0.000000884 -0.000000942 0.000012684 39 1 0.000007223 -0.000015643 -0.000005310 40 1 -0.000016062 0.000003741 -0.000013168 41 1 -0.000000570 0.000000809 0.000000600 42 1 0.000000333 0.000002869 0.000001008 43 1 -0.000001198 -0.000000150 0.000000155 44 1 -0.000000522 0.000000497 0.000004815 45 1 0.000003614 -0.000003678 -0.000000632 46 1 -0.000001373 0.000000599 0.000000099 47 1 -0.000001635 0.000002039 0.000001225 48 1 -0.000000685 0.000000149 -0.000002062 ------------------------------------------------------------------- Cartesian Forces: Max 0.029603319 RMS 0.005064383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043385651 RMS 0.002691403 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312155 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27645 -0.00002 0.00000 -0.00002 -0.00002 3.27643 R2 3.24697 0.00004 0.00000 0.00004 0.00004 3.24702 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84015 0.00001 0.00000 0.00001 0.00001 1.84017 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46161 0.00002 0.00000 0.00002 0.00002 2.46163 R14 2.60713 0.00001 0.00000 0.00001 0.00001 2.60715 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95538 -0.00001 0.00000 -0.00001 -0.00001 2.95537 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00006 0.00000 0.00007 0.00007 2.78695 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64598 -0.00012 0.00000 -0.00013 -0.00013 2.64585 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61820 0.00015 0.00000 0.00017 0.00017 2.61837 R36 2.04929 0.00001 0.00000 0.00002 0.00002 2.04930 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64390 -0.00030 0.00000 -0.00035 -0.00035 2.64356 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04758 0.00001 0.00000 0.00001 0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86180 -0.00001 0.00000 -0.00001 -0.00001 1.86180 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95814 0.00002 0.00000 0.00003 0.00003 1.95817 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90183 A17 1.85920 0.00000 0.00000 0.00000 0.00000 1.85920 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91788 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A22 1.92949 -0.00001 0.00000 -0.00001 -0.00001 1.92948 A23 1.86904 0.00000 0.00000 0.00000 0.00000 1.86904 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90797 0.00000 0.00000 0.00000 0.00000 1.90796 A26 1.92720 0.00001 0.00000 0.00001 0.00001 1.92721 A27 1.94384 0.00000 0.00000 0.00000 0.00000 1.94384 A28 1.92707 -0.00001 0.00000 -0.00002 -0.00002 1.92705 A29 1.88462 0.00001 0.00000 0.00001 0.00001 1.88463 A30 1.91484 0.00001 0.00000 0.00001 0.00001 1.91485 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90258 A32 1.88970 0.00000 0.00000 0.00000 0.00000 1.88970 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14497 0.00001 0.00000 0.00002 0.00002 2.14499 A41 2.15353 -0.00001 0.00000 -0.00001 -0.00001 2.15351 A42 1.92609 0.00002 0.00000 0.00002 0.00002 1.92611 A43 2.10985 0.00000 0.00000 -0.00001 -0.00001 2.10985 A44 2.24703 -0.00001 0.00000 -0.00001 -0.00001 2.24702 A45 1.99278 -0.00003 0.00000 -0.00003 -0.00003 1.99274 A46 2.08176 0.00001 0.00000 0.00001 0.00001 2.08177 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20863 A48 2.11353 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09060 0.00004 0.00000 0.00005 0.00005 2.09065 A50 2.07906 -0.00009 0.00000 -0.00010 -0.00010 2.07896 A51 2.10657 -0.00001 0.00000 -0.00001 -0.00001 2.10655 A52 2.10015 -0.00001 0.00000 -0.00002 -0.00002 2.10013 A53 2.07632 0.00003 0.00000 0.00003 0.00003 2.07635 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09348 0.00003 0.00000 0.00003 0.00003 2.09352 A59 2.09783 -0.00007 0.00000 -0.00008 -0.00008 2.09775 A60 2.08836 0.00009 0.00000 0.00011 0.00011 2.08847 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10631 A64 2.08507 -0.00001 0.00000 -0.00001 -0.00001 2.08506 A65 2.09178 0.00002 0.00000 0.00003 0.00003 2.09181 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -1.09885 D33 3.07077 0.00000 0.00000 0.00000 0.00000 3.07077 D34 -1.08959 0.00000 0.00000 0.00000 0.00000 -1.08959 D35 1.02639 0.00000 0.00000 0.00000 0.00000 1.02640 D36 -1.11716 0.00000 0.00000 0.00000 0.00000 -1.11715 D37 1.00567 0.00000 0.00000 0.00000 0.00000 1.00567 D38 3.12165 0.00000 0.00000 0.00000 0.00000 3.12166 D39 -1.03990 0.00000 0.00000 0.00000 0.00000 -1.03991 D40 1.09200 0.00000 0.00000 0.00000 0.00000 1.09200 D41 -3.12827 0.00000 0.00000 0.00000 0.00000 -3.12828 D42 3.12959 0.00000 0.00000 0.00000 0.00000 3.12959 D43 -1.02169 0.00000 0.00000 0.00000 0.00000 -1.02169 D44 1.04122 0.00000 0.00000 0.00000 0.00000 1.04122 D45 1.02523 0.00000 0.00000 0.00000 0.00000 1.02522 D46 -3.12606 0.00000 0.00000 0.00000 0.00000 -3.12606 D47 -1.06315 0.00000 0.00000 0.00000 0.00000 -1.06315 D48 -0.02862 -0.00002 0.00000 -0.00002 -0.00002 -0.02864 D49 -3.13841 -0.00001 0.00000 -0.00001 -0.00001 -3.13841 D50 2.04410 -0.00001 0.00000 -0.00002 -0.00002 2.04408 D51 -1.06569 -0.00001 0.00000 -0.00001 -0.00001 -1.06569 D52 -2.13036 -0.00001 0.00000 -0.00001 -0.00001 -2.13037 D53 1.04304 0.00000 0.00000 0.00000 0.00000 1.04304 D54 1.00568 -0.00001 0.00000 -0.00001 -0.00001 1.00567 D55 3.10252 -0.00001 0.00000 -0.00001 -0.00001 3.10251 D56 -1.08950 -0.00001 0.00000 -0.00001 -0.00001 -1.08950 D57 -1.13328 0.00001 0.00000 0.00001 0.00001 -1.13327 D58 0.96356 0.00001 0.00000 0.00001 0.00001 0.96357 D59 3.05474 0.00001 0.00000 0.00001 0.00001 3.05474 D60 3.08336 0.00000 0.00000 0.00000 0.00000 3.08336 D61 -1.10298 0.00000 0.00000 0.00000 0.00000 -1.10298 D62 0.98819 0.00000 0.00000 0.00000 0.00000 0.98819 D63 2.37431 -0.00003 0.00000 -0.00003 -0.00003 2.37428 D64 -0.78398 -0.00001 0.00000 -0.00001 -0.00001 -0.78399 D65 -1.75999 -0.00003 0.00000 -0.00003 -0.00003 -1.76002 D66 1.36490 -0.00001 0.00000 -0.00001 -0.00001 1.36489 D67 0.31452 -0.00003 0.00000 -0.00003 -0.00003 0.31449 D68 -2.84378 -0.00001 0.00000 -0.00001 -0.00001 -2.84379 D69 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-0.00001 0.00000 -0.00001 -0.00001 3.10864 D107 -3.13325 0.00000 0.00000 0.00000 0.00000 -3.13325 D108 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D109 3.13957 0.00000 0.00000 0.00000 0.00000 3.13957 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00392 0.00000 0.00000 0.00000 0.00000 0.00393 D112 -3.13582 0.00000 0.00000 0.00000 0.00000 -3.13581 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14028 D120 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D121 3.13230 0.00000 0.00000 0.00000 0.00000 3.13229 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043386 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032990 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.080092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994645 7.922155 6.672930 2 9 0 -2.010487 10.815365 2.838741 3 9 0 2.400305 9.471560 -0.009384 4 8 0 1.072138 8.392505 4.462942 5 7 0 1.122211 11.162889 5.087094 6 7 0 2.149528 10.896849 5.925170 7 7 0 2.716647 12.532044 4.469434 8 7 0 -0.510901 7.360699 6.485970 9 7 0 3.796111 4.287744 11.990401 10 6 0 3.076708 11.742517 5.515915 11 6 0 1.480897 12.132859 4.227716 12 6 0 -0.102919 10.394913 5.143276 13 6 0 -0.065177 9.168758 4.189943 14 6 0 -1.365859 8.319324 4.370286 15 6 0 -1.375488 7.104376 3.431344 16 6 0 -1.498850 7.858852 5.798460 17 6 0 -2.210766 7.232117 8.037390 18 6 0 -0.891282 7.007750 7.764310 19 6 0 2.998554 4.752885 11.273009 20 6 0 0.109869 6.432358 8.681712 21 6 0 -0.115269 6.389250 10.062944 22 6 0 0.826140 5.836401 10.916139 23 6 0 2.018356 5.323430 10.392602 24 6 0 2.259126 5.369301 9.015331 25 6 0 1.308330 5.920829 8.170737 26 6 0 0.058436 9.653822 2.748138 27 6 0 1.181813 9.326630 1.990961 28 6 0 1.304536 9.801978 0.695480 29 6 0 0.343353 10.604284 0.103258 30 6 0 -0.783081 10.936988 0.847334 31 6 0 -0.904052 10.460706 2.141419 32 1 0 4.044979 11.796109 5.992989 33 1 0 0.819101 12.512366 3.462547 34 1 0 0.912395 7.953747 5.317465 35 1 0 -2.220600 8.957425 4.135211 36 1 0 -2.759815 7.016592 8.941787 37 1 0 -1.024446 6.805319 10.482829 38 1 0 0.646230 5.808373 11.984625 39 1 0 3.184112 4.972653 8.612714 40 1 0 1.489044 5.952588 7.102844 41 1 0 1.955924 8.706368 2.422180 42 1 0 0.474277 10.958714 -0.911867 43 1 0 -1.566959 11.561490 0.435852 44 1 0 -0.941584 11.046993 4.897205 45 1 0 -0.211554 10.059347 6.175018 46 1 0 -0.495185 6.483680 3.610829 47 1 0 -2.271216 6.501886 3.598837 48 1 0 -1.368349 7.427221 2.387892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903085 0.000000 3 F 8.726940 5.419661 0.000000 4 O 4.652311 4.243920 4.788538 0.000000 5 N 5.474097 3.871648 5.519802 2.840265 0.000000 6 N 5.989196 5.180580 6.108459 3.093642 1.352232 7 N 7.663246 5.286960 5.433825 4.454239 2.190506 8 N 2.553267 5.242686 7.424317 2.768262 4.368130 9 N 9.359423 12.652245 13.145915 8.996206 10.103119 10 C 7.266029 5.822922 6.011963 4.043468 2.083246 11 C 6.613591 3.981809 5.087322 3.769969 1.344630 12 C 4.100787 3.021006 5.802467 2.419350 1.447027 13 C 4.037453 2.884665 4.879000 1.403774 2.488239 14 C 2.848308 2.998566 5.890090 2.440855 3.845799 15 C 3.714608 3.811278 5.630168 2.952006 5.044951 16 C 1.733813 4.214580 7.178809 2.945908 4.276992 17 C 1.718247 6.317098 9.540842 4.990054 5.938346 18 C 2.539957 6.325486 8.794045 4.083086 5.337304 19 C 8.192889 11.531740 12.244026 7.958324 9.103535 20 C 3.986565 7.605719 9.487782 4.750385 6.026943 21 C 4.704551 8.681673 10.829614 6.064898 7.005574 22 C 6.078946 9.903580 11.621508 6.945353 7.901702 23 C 6.761620 10.171221 11.205097 6.743546 7.940452 24 C 6.293331 9.275747 9.914331 5.592222 7.091494 25 C 4.976376 7.962487 8.984124 4.462366 6.084627 26 C 5.265356 2.374412 3.622361 2.357767 2.979868 27 C 6.429323 3.622961 2.346723 2.644865 3.600201 28 C 7.599119 4.075525 1.344143 4.029193 4.601261 29 C 7.841979 3.614967 2.350916 4.942665 5.075163 30 C 6.922269 2.342438 3.607686 4.794669 4.653679 31 C 5.599055 1.355079 4.064867 3.684054 3.643598 32 H 8.063879 6.897811 6.643566 4.771096 3.124770 33 H 6.776523 3.357903 4.878629 4.247125 2.133569 34 H 4.135608 4.782904 5.735238 0.973774 3.224234 35 H 2.847973 2.275285 6.228545 3.356883 4.116375 36 H 2.454160 7.227679 10.619660 6.052855 6.864442 37 H 4.432193 8.688200 11.354484 6.569160 7.260200 38 H 6.777769 10.759894 12.663016 7.964600 8.744904 39 H 7.116134 9.719049 9.756798 5.777234 7.416229 40 H 4.916044 7.353631 7.987325 3.618852 5.598665 41 H 6.572062 4.511520 2.587566 2.245951 3.719051 42 H 8.875993 4.501295 2.595321 5.985937 6.037304 43 H 7.360991 2.554857 4.506132 5.764091 5.387445 44 H 4.139187 2.330983 6.142055 3.360055 2.075750 45 H 3.544165 3.865031 6.739001 2.712459 2.044581 46 H 4.206302 4.653575 5.515182 2.612702 5.166268 47 H 3.462739 4.387690 6.607672 3.936894 5.954428 48 H 4.609919 3.477804 4.912129 3.345681 5.238683 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460576 6.420771 0.000000 9 N 9.120227 11.211542 7.634930 0.000000 10 C 1.319965 1.359455 5.745631 9.900008 0.000000 11 C 2.203665 1.320930 5.642737 11.276761 2.087687 12 C 2.436558 3.601575 3.343013 9.969106 3.473460 13 C 3.301853 4.373598 2.956262 9.979027 4.272456 14 C 4.628094 5.867172 2.475083 10.048170 5.724257 15 C 5.746978 6.876248 3.184957 10.389240 6.758686 16 C 4.749331 6.432376 1.302639 8.895479 6.008196 17 C 6.074858 8.068392 2.304990 7.770340 7.393168 18 C 5.268211 7.375038 1.379643 6.872404 6.574058 19 C 8.189537 10.338443 6.483263 1.169233 9.055672 20 C 5.629424 7.857783 2.463423 5.397701 6.857273 21 C 6.524487 8.777301 3.727597 4.840487 7.715028 22 C 7.229748 9.485023 4.872120 3.517542 8.313224 23 C 7.144099 9.356048 5.080293 2.604999 8.130613 24 C 6.333632 8.495846 4.246926 3.518967 7.316573 25 C 5.523672 7.706566 2.867274 4.842092 6.638320 26 C 4.001414 4.279382 4.421985 11.321856 4.597086 27 C 4.345120 4.332809 5.189921 11.498423 4.674659 28 C 5.409475 4.867243 6.541058 12.813663 5.490253 29 C 6.102665 5.330317 7.210382 13.896920 6.169575 30 C 5.863977 5.283172 6.682675 13.760428 6.110850 31 C 4.881736 4.776983 5.351611 12.537920 5.373706 32 H 2.099047 2.151112 6.377455 9.612827 1.080750 33 H 3.231786 2.148230 6.119613 12.216026 3.147344 34 H 3.249870 4.993525 1.934653 8.141466 4.367884 35 H 5.105227 6.104590 3.316425 10.941241 6.142032 36 H 6.946800 8.967374 3.347695 7.727925 8.254452 37 H 6.898332 9.107803 4.067807 5.643468 8.115764 38 H 8.054160 10.294293 5.829569 3.497727 9.108540 39 H 6.587060 8.633058 4.886606 3.500344 7.445318 40 H 5.125317 7.192434 2.522516 5.655305 6.209855 41 H 4.136016 4.405195 4.940692 10.698662 4.477225 42 H 7.039558 6.038377 8.285184 14.899830 6.978780 43 H 6.662329 5.963308 7.440822 14.668929 6.885016 44 H 3.261017 3.971275 4.037131 10.883319 4.124709 45 H 2.517646 4.194950 2.732948 9.120935 3.752352 46 H 5.641520 6.901868 3.005968 9.667191 6.636500 47 H 6.653609 7.873978 3.488812 10.589298 7.729146 48 H 6.076686 6.861431 4.187349 11.346195 6.940089 11 12 13 14 15 11 C 0.000000 12 C 2.523327 0.000000 13 C 3.343302 1.553617 0.000000 14 C 4.761029 2.549628 1.563917 0.000000 15 C 5.837704 3.921451 2.560089 1.535514 0.000000 16 C 5.441808 2.968080 2.521626 1.506454 2.487507 17 C 7.222138 4.777259 4.812170 3.917083 4.682912 18 C 6.663443 4.354791 4.257758 3.669448 4.361007 19 C 10.315205 8.889614 8.891355 8.911519 9.281888 20 C 7.362983 5.316733 5.262558 4.932221 5.497659 21 C 8.341863 6.344180 6.497716 6.139667 6.788053 22 C 9.209185 7.414117 7.559151 7.336072 7.904244 23 C 9.201250 7.600998 7.589508 7.529713 7.946638 24 C 8.323017 6.769701 6.566782 6.589355 6.884898 25 C 7.359790 5.583419 5.318109 5.229483 5.573644 26 C 3.218411 2.512357 1.526227 2.537887 3.003762 27 C 3.601034 3.567753 2.532870 3.628566 3.681427 28 C 4.235659 4.702701 3.806357 4.778439 4.684500 29 C 4.543314 5.064067 4.350704 5.133223 5.126395 30 C 4.240599 4.383101 3.849033 4.427526 4.660147 31 C 3.582836 3.107618 2.563063 3.125161 3.626446 32 H 3.131151 4.459867 5.200705 6.633127 7.612874 33 H 1.080501 2.856322 3.534228 4.814524 5.836399 34 H 4.356114 2.649622 1.924371 2.494241 3.084362 35 H 4.877809 2.750844 2.166450 1.092252 2.154862 36 H 8.147533 5.735925 5.871364 4.953670 5.682345 37 H 8.589870 6.499633 6.790173 6.306501 7.066548 38 H 10.043179 8.270528 8.517943 8.266289 8.884007 39 H 8.567246 7.227896 6.908406 7.064038 7.223627 40 H 6.816317 5.109649 4.609159 4.606386 4.797090 41 H 3.902108 3.807149 2.724636 3.870293 3.831853 42 H 5.367235 6.108664 5.433546 6.184951 6.094344 43 H 4.898379 5.065980 4.698267 5.102142 5.373593 44 H 2.737834 1.090467 2.189995 2.810309 4.228623 45 H 3.309959 1.090366 2.180619 2.759920 4.196944 46 H 6.016534 4.219006 2.780274 2.168972 1.091977 47 H 6.795712 4.716192 3.511156 2.172069 1.092418 48 H 5.800533 4.242717 2.824640 2.173877 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431549 0.000000 18 C 2.226673 1.365998 0.000000 19 C 7.735912 6.614592 5.703175 0.000000 20 C 3.596665 2.537737 1.474790 4.228469 0.000000 21 C 4.718034 3.033875 2.503689 3.719924 1.400124 22 C 5.973819 4.411124 3.775662 2.453720 2.420924 23 C 6.317059 5.203419 4.267417 1.435766 2.792703 24 C 5.537915 4.940282 3.764923 2.454349 2.420888 25 C 4.154983 3.757830 2.486940 3.720892 1.399666 26 C 3.866720 6.244207 5.750273 10.263376 6.751872 27 C 4.882354 7.242644 6.557933 10.506003 7.368312 28 C 6.138007 8.536111 7.911870 11.842599 8.749941 29 C 6.585320 8.991412 8.552841 12.886127 9.541978 30 C 5.873746 8.213480 7.955826 12.697975 9.081108 31 C 4.527404 6.847903 6.598482 11.454060 7.747971 32 H 6.802490 8.008991 7.101593 8.864571 7.175246 33 H 5.699525 7.615137 7.192452 11.223318 8.044202 34 H 2.460582 4.203912 3.183585 7.075739 3.778470 35 H 2.119950 4.266590 4.328819 9.791112 5.698923 36 H 3.489977 1.079741 2.208608 6.611942 2.940077 37 H 4.824759 2.751305 2.729296 4.584910 2.160971 38 H 6.861083 5.076429 4.649034 2.674674 3.403862 39 H 6.179020 5.877148 4.633600 2.675798 3.403890 40 H 3.776608 4.024818 2.686421 4.594364 2.150611 41 H 4.904387 7.145999 6.287307 9.749578 6.910917 42 H 7.650547 10.059134 9.630727 13.905232 10.614021 43 H 6.517034 8.771621 8.654442 13.588413 9.854641 44 H 3.359621 5.101457 4.953615 9.787305 6.059942 45 H 2.577034 3.931731 3.507153 8.028252 4.420619 46 H 2.772034 4.806019 4.205109 8.597142 5.107110 47 H 2.697453 4.498628 4.417158 9.472191 5.613379 48 H 3.440249 5.715292 5.413817 10.255107 6.541181 21 22 23 24 25 21 C 0.000000 22 C 1.385581 0.000000 23 C 2.407696 1.399503 0.000000 24 C 2.788466 2.425840 1.398910 0.000000 25 C 2.413814 2.788703 2.407843 1.386195 0.000000 26 C 8.012115 9.048663 9.001745 7.904294 6.700899 27 C 8.687205 9.589943 9.344142 8.134054 7.057274 28 C 10.070350 10.973447 10.705191 9.475220 8.422755 29 C 10.824610 11.827264 11.686045 10.511911 9.378174 30 C 10.298318 11.401158 11.422443 10.342647 9.119653 31 C 8.941448 10.068440 10.149586 9.120240 7.864972 32 H 7.943948 8.373557 8.084514 7.323092 6.837452 33 H 9.051565 10.006227 10.057070 9.161357 8.115094 34 H 5.101305 5.986297 5.822262 4.708212 3.525717 35 H 6.794554 8.062531 8.386275 7.533801 6.161147 36 H 2.940098 4.260281 5.272815 5.282873 4.283108 37 H 1.084445 2.133361 3.385672 3.872666 3.401461 38 H 2.147128 1.083889 2.156950 3.407481 3.872566 39 H 3.872444 3.407617 2.156393 1.083987 2.147776 40 H 3.395097 3.872229 3.390946 2.142629 1.083541 41 H 8.248645 9.036618 8.658856 7.395782 6.420632 42 H 11.902690 12.894325 12.725236 11.531543 10.419675 43 H 11.024534 12.179490 12.284329 11.251204 9.995638 44 H 7.004443 8.154918 8.468754 7.709714 6.485035 45 H 5.347415 6.433375 6.722307 6.013998 4.839449 46 H 6.463980 7.452008 7.325061 6.167391 4.935811 47 H 6.815092 7.973669 8.120618 7.151585 5.835499 48 H 7.845637 8.948603 8.942656 7.830490 6.547910 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824880 2.428752 1.385025 0.000000 30 C 2.442892 2.786026 2.381061 1.390394 0.000000 31 C 1.394831 2.378991 2.720758 2.393895 1.384244 32 H 5.568750 5.505659 6.288895 7.057720 7.108165 33 H 3.043068 3.527894 3.903654 3.892549 3.447918 34 H 3.197021 3.608743 4.993243 5.876828 5.635284 35 H 2.757344 4.038630 4.997160 5.053973 4.098202 36 H 7.297864 8.317854 9.606191 10.030991 9.208537 37 H 8.313366 9.128878 10.497444 11.137257 10.486739 38 H 10.022259 10.608408 11.992792 12.816371 12.344427 39 H 8.128742 8.173979 9.462441 10.592262 10.564707 40 H 5.891455 6.132691 7.477043 8.482045 8.314938 41 H 2.145782 1.081630 2.146197 3.402921 3.867552 42 H 3.907851 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868941 3.377687 2.162441 1.083413 44 H 2.749447 3.989326 4.924390 4.982869 4.054464 45 H 3.461336 4.470423 5.691231 6.121368 5.429651 46 H 3.331747 3.676773 4.769629 5.475909 5.248975 47 H 4.010695 4.742136 5.666224 5.990385 5.427287 48 H 2.668941 3.204471 3.955761 4.271206 3.877411 31 32 33 34 35 31 C 0.000000 32 H 6.411771 0.000000 33 H 2.987298 4.162024 0.000000 34 H 4.435267 5.003315 4.922441 0.000000 35 H 2.822828 7.125093 4.725449 3.495820 0.000000 36 H 7.845431 8.822948 8.546007 5.243959 5.211599 37 H 9.107990 8.412236 9.233277 5.634823 6.808422 38 H 10.997104 9.127112 10.844317 7.008887 8.930205 39 H 9.418571 7.359593 9.432113 4.990620 8.070772 40 H 7.117990 6.473895 7.532016 2.743126 5.621153 41 H 3.366897 5.163461 4.106135 3.168290 4.521157 42 H 3.386791 7.818452 4.654915 6.930104 6.061395 43 H 2.135445 7.901307 3.969676 6.556916 4.570958 44 H 2.817712 5.160206 2.702883 3.630707 2.565699 45 H 4.112246 4.600820 3.799612 2.536180 3.067787 46 H 4.259469 7.383067 6.172065 2.656122 3.061282 47 H 4.434575 8.582254 6.759771 3.898328 2.513947 48 H 3.078692 7.835051 5.639017 3.749856 2.474061 36 37 38 39 40 36 H 0.000000 37 H 2.330441 0.000000 38 H 4.724384 2.457733 0.000000 39 H 6.294143 4.956607 4.302215 0.000000 40 H 4.750434 4.297567 4.956099 2.472495 0.000000 41 H 8.221850 8.801741 10.077402 7.332925 5.450678 42 H 11.094781 12.220309 13.887948 11.571248 9.504033 43 H 9.717506 11.129116 13.090864 11.525906 9.232969 44 H 5.992390 7.014118 8.955212 8.229458 6.060178 45 H 4.838079 5.459554 7.249697 6.583871 4.540745 46 H 5.816499 6.899852 8.478168 6.390562 4.051345 47 H 5.389877 7.002561 8.905835 7.565588 5.169077 48 H 6.712551 8.126072 9.938636 8.093097 5.707015 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950548 2.519192 0.000000 44 H 4.472117 5.979781 4.534255 0.000000 45 H 4.540077 7.176570 6.085358 1.772342 0.000000 46 H 3.515845 6.435881 6.083858 4.762128 4.409185 47 H 4.910497 6.909956 6.008331 4.910365 4.851232 48 H 3.562048 5.172535 4.576252 4.425102 4.754849 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774334 1.771384 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320320 0.0729954 0.0654950 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2272435756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1847928621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000603 -0.000231 0.000350 Rot= 1.000000 0.000000 -0.000015 -0.000017 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3633. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3635 3529. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3633. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2247 200. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438243 A.U. after 11 cycles NFock= 11 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 0.000010700 0.000022096 0.000026063 2 9 0.000000499 0.000001455 0.000001981 3 9 -0.000002089 0.000000438 0.000000450 4 8 -0.000009040 -0.000012166 0.000000936 5 7 0.000016030 -0.000028079 -0.000026054 6 7 -0.000002113 0.000004438 0.000006834 7 7 -0.000000536 0.000000415 0.000001906 8 7 0.000009798 0.000013868 0.000007812 9 7 -0.015241152 0.008880510 -0.013705001 10 6 0.000000793 0.000000005 0.000001419 11 6 -0.000004435 0.000012496 0.000010232 12 6 0.000000608 0.000015413 0.000008236 13 6 0.000000424 0.000026885 0.000006930 14 6 0.000003099 0.000033711 0.000005117 15 6 0.000010778 -0.000000454 0.000001211 16 6 0.000002275 -0.000047830 -0.000010693 17 6 -0.000014833 -0.000011299 -0.000003190 18 6 0.000015014 0.000008238 -0.000003320 19 6 0.014944606 -0.008710664 0.013434677 20 6 -0.000036285 0.000008200 -0.000027787 21 6 0.000043401 0.000003987 0.000072589 22 6 -0.000184877 0.000079699 0.000088475 23 6 0.000340893 -0.000203052 0.000309540 24 6 0.000049303 0.000011185 -0.000218945 25 6 0.000054942 -0.000058367 0.000015381 26 6 -0.000012327 -0.000027198 -0.000010803 27 6 0.000006680 0.000012743 0.000005049 28 6 0.000001841 0.000002693 0.000000516 29 6 -0.000001617 -0.000000100 0.000000086 30 6 0.000003563 0.000007223 0.000003185 31 6 -0.000004408 -0.000006025 -0.000002333 32 1 0.000001896 -0.000002405 -0.000000931 33 1 0.000004048 -0.000005239 -0.000004454 34 1 0.000005274 0.000005121 -0.000003002 35 1 -0.000010766 -0.000013198 0.000000356 36 1 -0.000003358 -0.000010606 -0.000001884 37 1 0.000007972 -0.000006686 0.000005275 38 1 0.000001729 0.000001177 -0.000007136 39 1 -0.000011346 -0.000008382 -0.000000993 40 1 0.000004246 -0.000006994 0.000004572 41 1 -0.000000026 0.000000854 -0.000000220 42 1 0.000000264 0.000002803 0.000001200 43 1 -0.000001138 -0.000000178 0.000000308 44 1 -0.000000635 0.000000274 0.000004717 45 1 0.000004446 -0.000001232 0.000000577 46 1 -0.000001568 0.000000871 -0.000000325 47 1 -0.000001473 0.000001364 -0.000000057 48 1 -0.000001097 0.000001991 0.000001499 ------------------------------------------------------------------- Cartesian Forces: Max 0.015241152 RMS 0.002607509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022337876 RMS 0.001385727 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312223 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27643 0.00001 0.00000 0.00002 0.00002 3.27645 R2 3.24702 -0.00002 0.00000 -0.00004 -0.00004 3.24697 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84017 -0.00001 0.00000 -0.00001 -0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46163 -0.00001 0.00000 -0.00002 -0.00002 2.46161 R14 2.60715 -0.00001 0.00000 -0.00002 -0.00002 2.60713 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95537 0.00000 0.00000 0.00001 0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58137 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78695 -0.00003 0.00000 -0.00007 -0.00007 2.78688 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64585 0.00006 0.00000 0.00013 0.00013 2.64598 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61837 -0.00008 0.00000 -0.00017 -0.00017 2.61820 R36 2.04930 -0.00001 0.00000 -0.00001 -0.00001 2.04929 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64356 0.00016 0.00000 0.00035 0.00035 2.64391 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04760 0.00000 0.00000 -0.00001 -0.00001 2.04759 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56307 A2 1.86180 0.00001 0.00000 0.00001 0.00001 1.86181 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95817 -0.00001 0.00000 -0.00003 -0.00003 1.95814 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90183 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85920 0.00000 0.00000 0.00000 0.00000 1.85920 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A22 1.92948 0.00000 0.00000 0.00000 0.00000 1.92949 A23 1.86904 0.00000 0.00000 0.00000 0.00000 1.86904 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90796 0.00000 0.00000 0.00000 0.00000 1.90796 A26 1.92721 0.00000 0.00000 0.00000 0.00000 1.92721 A27 1.94384 0.00000 0.00000 0.00000 0.00000 1.94384 A28 1.92705 0.00001 0.00000 0.00001 0.00001 1.92706 A29 1.88463 0.00000 0.00000 0.00000 0.00000 1.88463 A30 1.91485 0.00000 0.00000 0.00000 0.00000 1.91484 A31 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88970 0.00000 0.00000 -0.00001 -0.00001 1.88969 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14499 -0.00001 0.00000 -0.00001 -0.00001 2.14497 A41 2.15351 0.00000 0.00000 0.00001 0.00001 2.15353 A42 1.92611 -0.00001 0.00000 -0.00002 -0.00002 1.92609 A43 2.10985 0.00000 0.00000 0.00001 0.00001 2.10986 A44 2.24702 0.00000 0.00000 0.00001 0.00001 2.24703 A45 1.99274 0.00002 0.00000 0.00004 0.00004 1.99278 A46 2.08177 -0.00001 0.00000 -0.00001 -0.00001 2.08176 A47 2.20863 -0.00001 0.00000 -0.00002 -0.00002 2.20860 A48 2.11358 -0.00002 0.00000 -0.00005 -0.00005 2.11353 A49 2.09065 -0.00002 0.00000 -0.00005 -0.00005 2.09059 A50 2.07896 0.00005 0.00000 0.00011 0.00011 2.07907 A51 2.10655 0.00001 0.00000 0.00001 0.00001 2.10657 A52 2.10013 0.00001 0.00000 0.00001 0.00001 2.10015 A53 2.07635 -0.00001 0.00000 -0.00003 -0.00003 2.07632 A54 2.08828 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09520 0.00002 0.00000 0.00006 0.00006 2.09525 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09352 -0.00002 0.00000 -0.00003 -0.00003 2.09348 A59 2.09775 0.00004 0.00000 0.00009 0.00009 2.09784 A60 2.08847 -0.00005 0.00000 -0.00011 -0.00011 2.08836 A61 2.09503 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10631 0.00001 0.00000 0.00001 0.00001 2.10632 A64 2.08506 0.00001 0.00000 0.00001 0.00001 2.08507 A65 2.09181 -0.00001 0.00000 -0.00002 -0.00002 2.09178 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14105 -0.00001 0.00000 -0.00002 -0.00002 3.14104 A85 3.14235 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00034 0.00000 0.00000 0.00000 0.00000 0.00033 D2 3.12672 0.00001 0.00000 0.00003 0.00003 3.12675 D3 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D4 -3.11343 0.00001 0.00000 0.00001 0.00001 -3.11341 D5 1.25110 0.00000 0.00000 0.00000 0.00000 1.25110 D6 -0.86317 0.00000 0.00000 -0.00001 -0.00001 -0.86318 D7 -2.96346 0.00000 0.00000 -0.00001 -0.00001 -2.96347 D8 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D9 3.08511 0.00001 0.00000 0.00002 0.00002 3.08513 D10 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D11 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D12 -3.07962 -0.00001 0.00000 -0.00002 -0.00002 -3.07964 D13 0.06894 -0.00001 0.00000 -0.00002 -0.00002 0.06891 D14 -1.58818 -0.00001 0.00000 -0.00002 -0.00002 -1.58820 D15 2.55330 -0.00001 0.00000 -0.00002 -0.00002 2.55328 D16 0.50907 -0.00001 0.00000 -0.00002 -0.00002 0.50906 D17 1.47788 0.00000 0.00000 0.00000 0.00000 1.47788 D18 -0.66383 0.00000 0.00000 0.00000 0.00000 -0.66383 D19 -2.70805 0.00000 0.00000 0.00001 0.00001 -2.70805 D20 -0.00273 0.00000 0.00000 0.00000 0.00000 -0.00273 D21 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13566 0.00000 0.00000 0.00000 0.00000 -3.13566 D24 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D25 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D26 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00849 D27 -3.13479 -0.00001 0.00000 -0.00003 -0.00003 -3.13482 D28 0.01499 0.00000 0.00000 0.00000 0.00000 0.01498 D29 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D30 0.94553 0.00000 0.00000 0.00000 0.00000 0.94552 D31 3.06835 0.00000 0.00000 0.00000 0.00000 3.06835 D32 -1.09885 0.00000 0.00000 0.00000 0.00000 -1.09885 D33 3.07077 0.00000 0.00000 0.00000 0.00000 3.07077 D34 -1.08959 0.00000 0.00000 0.00001 0.00001 -1.08959 D35 1.02640 0.00000 0.00000 0.00000 0.00000 1.02640 D36 -1.11715 0.00000 0.00000 0.00000 0.00000 -1.11715 D37 1.00567 0.00000 0.00000 0.00001 0.00001 1.00567 D38 3.12166 0.00000 0.00000 0.00000 0.00000 3.12166 D39 -1.03991 0.00000 0.00000 0.00000 0.00000 -1.03991 D40 1.09200 0.00000 0.00000 0.00000 0.00000 1.09200 D41 -3.12828 0.00000 0.00000 0.00000 0.00000 -3.12828 D42 3.12959 0.00000 0.00000 0.00000 0.00000 3.12959 D43 -1.02169 0.00000 0.00000 0.00000 0.00000 -1.02169 D44 1.04122 0.00000 0.00000 -0.00001 -0.00001 1.04121 D45 1.02522 0.00000 0.00000 0.00000 0.00000 1.02522 D46 -3.12606 0.00000 0.00000 0.00000 0.00000 -3.12606 D47 -1.06315 0.00000 0.00000 0.00000 0.00000 -1.06315 D48 -0.02864 -0.00001 0.00000 -0.00003 -0.00003 -0.02867 D49 -3.13841 -0.00001 0.00000 -0.00001 -0.00001 -3.13842 D50 2.04408 -0.00001 0.00000 -0.00003 -0.00003 2.04405 D51 -1.06569 -0.00001 0.00000 -0.00001 -0.00001 -1.06571 D52 -2.13037 -0.00002 0.00000 -0.00003 -0.00003 -2.13041 D53 1.04304 -0.00001 0.00000 -0.00001 -0.00001 1.04302 D54 1.00567 0.00000 0.00000 0.00000 0.00000 1.00567 D55 3.10251 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08950 0.00000 0.00000 0.00000 0.00000 -1.08950 D57 -1.13327 0.00000 0.00000 -0.00001 -0.00001 -1.13328 D58 0.96357 0.00000 0.00000 0.00000 0.00000 0.96356 D59 3.05474 0.00000 0.00000 0.00000 0.00000 3.05474 D60 3.08336 0.00000 0.00000 0.00000 0.00000 3.08336 D61 -1.10298 0.00000 0.00000 0.00000 0.00000 -1.10298 D62 0.98819 0.00000 0.00000 0.00000 0.00000 0.98819 D63 2.37428 -0.00003 0.00000 -0.00006 -0.00006 2.37423 D64 -0.78399 -0.00001 0.00000 -0.00002 -0.00002 -0.78401 D65 -1.76002 -0.00003 0.00000 -0.00006 -0.00006 -1.76008 D66 1.36489 -0.00001 0.00000 -0.00002 -0.00002 1.36486 D67 0.31449 -0.00003 0.00000 -0.00006 -0.00006 0.31443 D68 -2.84379 -0.00001 0.00000 -0.00002 -0.00002 -2.84381 D69 -0.01443 0.00000 0.00000 0.00000 0.00000 -0.01443 D70 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D71 3.10486 -0.00001 0.00000 -0.00001 -0.00001 3.10485 D72 -0.02613 -0.00001 0.00000 -0.00002 -0.00002 -0.02615 D73 2.84225 -0.00004 0.00000 -0.00009 -0.00009 2.84216 D74 -0.29755 -0.00004 0.00000 -0.00009 -0.00009 -0.29765 D75 -0.31043 -0.00004 0.00000 -0.00009 -0.00009 -0.31052 D76 2.83295 -0.00004 0.00000 -0.00009 -0.00009 2.83286 D77 3.13192 0.00000 0.00000 0.00001 0.00001 3.13193 D78 -0.02851 0.00000 0.00000 0.00000 0.00000 -0.02851 D79 -0.01145 0.00000 0.00000 0.00000 0.00000 -0.01144 D80 3.11131 0.00000 0.00000 0.00000 0.00000 3.11131 D81 -3.13555 0.00000 0.00000 0.00000 0.00000 -3.13555 D82 -0.00025 0.00000 0.00000 -0.00001 -0.00001 -0.00025 D83 0.00779 0.00000 0.00000 0.00000 0.00000 0.00780 D84 -3.14009 0.00000 0.00000 -0.00001 -0.00001 -3.14010 D85 0.00719 0.00000 0.00000 -0.00001 -0.00001 0.00718 D86 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D87 -3.11582 0.00000 0.00000 0.00000 0.00000 -3.11582 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13860 0.00000 0.00000 0.00001 0.00001 3.13861 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00658 0.00000 0.00000 0.00000 0.00000 0.00658 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D94 0.00213 0.00000 0.00000 0.00001 0.00001 0.00213 D95 -0.00441 0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.13991 0.00001 0.00000 0.00001 0.00001 3.13992 D97 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13890 -0.00001 0.00000 -0.00001 -0.00001 3.13889 D100 0.00362 0.00000 0.00000 -0.00001 -0.00001 0.00362 D101 -3.10982 0.00001 0.00000 0.00002 0.00002 -3.10980 D102 0.02587 0.00001 0.00000 0.00001 0.00001 0.02588 D103 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D104 3.13735 0.00000 0.00000 -0.00001 -0.00001 3.13734 D105 -0.02253 -0.00001 0.00000 -0.00001 -0.00001 -0.02254 D106 3.10864 -0.00001 0.00000 -0.00002 -0.00002 3.10862 D107 -3.13325 0.00000 0.00000 0.00000 0.00000 -3.13324 D108 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D109 3.13957 0.00000 0.00000 0.00000 0.00000 3.13956 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00393 D112 -3.13581 0.00000 0.00000 0.00001 0.00001 -3.13581 D113 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14073 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14028 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D121 3.13229 0.00000 0.00000 -0.00001 -0.00001 3.13229 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00835 0.00000 0.00000 -0.00001 -0.00001 -0.00835 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022338 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032943 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.436642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994053 7.921726 6.673567 2 9 0 -2.010456 10.814905 2.839306 3 9 0 2.400259 9.471606 -0.009176 4 8 0 1.072533 8.392340 4.463231 5 7 0 1.122430 11.162725 5.087386 6 7 0 2.149835 10.896777 5.925385 7 7 0 2.716694 12.532024 4.469606 8 7 0 -0.510300 7.360353 6.486393 9 7 0 3.778678 4.298376 11.973950 10 6 0 3.076907 11.742529 5.516058 11 6 0 1.480963 12.132729 4.227981 12 6 0 -0.102630 10.394650 5.143674 13 6 0 -0.064872 9.168499 4.190335 14 6 0 -1.365474 8.318957 4.370787 15 6 0 -1.375082 7.104015 3.431838 16 6 0 -1.498319 7.858458 5.798968 17 6 0 -2.210059 7.231739 8.037960 18 6 0 -0.890592 7.007418 7.764754 19 6 0 2.999130 4.752969 11.272821 20 6 0 0.110618 6.432083 8.682067 21 6 0 -0.114444 6.389116 10.063387 22 6 0 0.826932 5.836365 10.916535 23 6 0 2.019212 5.323270 10.392786 24 6 0 2.259916 5.369004 9.015311 25 6 0 1.309047 5.920477 8.170904 26 6 0 0.058577 9.653577 2.748522 27 6 0 1.181931 9.326513 1.991256 28 6 0 1.304508 9.801896 0.695774 29 6 0 0.343196 10.604112 0.103639 30 6 0 -0.783216 10.936687 0.847805 31 6 0 -0.904041 10.460370 2.141889 32 1 0 4.045209 11.796208 5.993059 33 1 0 0.819075 12.512174 3.462861 34 1 0 0.912917 7.953569 5.317763 35 1 0 -2.220285 8.956994 4.135791 36 1 0 -2.759027 7.016195 8.942404 37 1 0 -1.023570 6.805247 10.483299 38 1 0 0.647129 5.808433 11.985034 39 1 0 3.184829 4.972295 8.612611 40 1 0 1.489601 5.952163 7.102988 41 1 0 1.956142 8.706329 2.422409 42 1 0 0.474008 10.958575 -0.911489 43 1 0 -1.567190 11.561114 0.436392 44 1 0 -0.941372 11.046661 4.897679 45 1 0 -0.211145 10.059075 6.175426 46 1 0 -0.494714 6.483389 3.611246 47 1 0 -2.270747 6.501451 3.599397 48 1 0 -1.368054 7.426872 2.388389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903010 0.000000 3 F 8.726957 5.419659 0.000000 4 O 4.652331 4.243911 4.788538 0.000000 5 N 5.474074 3.871669 5.519752 2.840263 0.000000 6 N 5.989181 5.180599 6.108423 3.093651 1.352232 7 N 7.663219 5.286996 5.433762 4.454244 2.190505 8 N 2.553273 5.242676 7.424363 2.768311 4.368188 9 N 9.332342 12.626201 13.124696 8.971881 10.079668 10 C 7.266011 5.822950 6.011917 4.043479 2.083245 11 C 6.613562 3.981844 5.087256 3.769969 1.344630 12 C 4.100763 3.021014 5.802441 2.419351 1.447025 13 C 4.037448 2.884655 4.878999 1.403775 2.488237 14 C 2.848308 2.998532 5.890112 2.440863 3.845802 15 C 3.714637 3.811233 5.630209 2.952012 5.044951 16 C 1.733825 4.214553 7.178835 2.945929 4.277014 17 C 1.718225 6.317034 9.540881 4.990099 5.938352 18 C 2.539921 6.325432 8.794084 4.083126 5.337334 19 C 8.192215 11.531140 12.243677 7.957845 9.103108 20 C 3.986489 7.605652 9.487827 4.750417 6.026979 21 C 4.704458 8.681579 10.829681 6.064945 7.005554 22 C 6.078769 9.903447 11.621596 6.945391 7.901672 23 C 6.761463 10.171103 11.205119 6.743516 7.940449 24 C 6.293198 9.275611 9.914253 5.592126 7.091522 25 C 4.976313 7.962441 8.984151 4.462385 6.084741 26 C 5.265343 2.374410 3.622359 2.357765 2.979865 27 C 6.429332 3.622960 2.346721 2.644865 3.600171 28 C 7.599123 4.075525 1.344141 4.029193 4.601224 29 C 7.841963 3.614967 2.350915 4.942663 5.075134 30 C 6.922232 2.342440 3.607685 4.794666 4.653668 31 C 5.599015 1.355080 4.064865 3.684050 3.643602 32 H 8.063865 6.897840 6.643527 4.771110 3.124769 33 H 6.776489 3.357944 4.878548 4.247119 2.133570 34 H 4.135654 4.782897 5.735233 0.973767 3.224229 35 H 2.847948 2.275244 6.228563 3.356889 4.116373 36 H 2.454148 7.227611 10.619701 6.052901 6.864444 37 H 4.432086 8.688034 11.354475 6.569150 7.260084 38 H 6.777602 10.759733 12.663071 7.964613 8.744822 39 H 7.116011 9.718958 9.756770 5.777184 7.416342 40 H 4.915967 7.353614 7.987405 3.618939 5.598876 41 H 6.572091 4.511519 2.587565 2.245954 3.719013 42 H 8.875978 4.501296 2.595320 5.985935 6.037270 43 H 7.360940 2.554860 4.506132 5.764088 5.387440 44 H 4.139142 2.330998 6.142028 3.360056 2.075750 45 H 3.544148 3.865035 6.738980 2.712462 2.044577 46 H 4.206343 4.653537 5.515230 2.612707 5.166269 47 H 3.462784 4.387639 6.607717 3.936902 5.954430 48 H 4.609935 3.477755 4.912172 3.345678 5.238672 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460644 6.420834 0.000000 9 N 9.098196 11.190887 7.608174 0.000000 10 C 1.319964 1.359455 5.745700 9.879891 0.000000 11 C 2.203667 1.320929 5.642795 11.254182 2.087687 12 C 2.436555 3.601573 3.343060 9.943932 3.473457 13 C 3.301859 4.373604 2.956295 9.953674 4.272464 14 C 4.628102 5.867179 2.475083 10.021749 5.724267 15 C 5.746987 6.876254 3.184943 10.363422 6.758697 16 C 4.749356 6.432399 1.302630 8.868556 6.008221 17 C 6.074879 8.068399 2.305012 7.743488 7.393187 18 C 5.268262 7.375079 1.379635 6.845313 6.574112 19 C 8.189185 10.338143 6.482626 1.142774 9.055402 20 C 5.629494 7.857846 2.463374 5.370648 6.857355 21 C 6.524494 8.777303 3.727584 4.814337 7.715046 22 C 7.229760 9.485038 4.872052 3.492326 8.313261 23 C 7.144139 9.356104 5.080161 2.578024 8.130687 24 C 6.333723 8.495937 4.246763 3.493769 7.316698 25 C 5.523843 7.706727 2.867201 4.815957 6.638510 26 C 4.001420 4.279390 4.422011 11.297161 4.597096 27 C 4.345105 4.332784 5.189961 11.475166 4.674644 28 C 5.409452 4.867204 6.541095 12.790915 5.490227 29 C 6.102649 5.330292 7.210408 13.873324 6.169559 30 C 5.863975 5.283173 6.682689 13.735689 6.110853 31 C 4.881746 4.777001 5.351621 12.512691 5.373722 32 H 2.099047 2.151112 6.377527 9.594768 1.080750 33 H 3.231788 2.148229 6.119661 12.192800 3.147345 34 H 3.249868 4.993519 1.934722 8.116517 4.367881 35 H 5.105228 6.104592 3.316420 10.914532 6.142034 36 H 6.946816 8.967375 3.347716 7.701844 8.254465 37 H 6.898239 9.107692 4.067782 5.618544 8.115672 38 H 8.054112 10.294243 5.829506 3.476635 9.108510 39 H 6.587252 8.633258 4.886471 3.479285 7.445559 40 H 5.125608 7.192706 2.522457 5.630378 6.210170 41 H 4.135990 4.405156 4.940745 10.676311 4.477196 42 H 7.039536 6.038342 8.285212 14.876614 6.978756 43 H 6.662331 5.963317 7.440828 14.643801 6.885024 44 H 3.261013 3.971271 4.037166 10.857800 4.124704 45 H 2.517636 4.194942 2.733002 9.095450 3.752341 46 H 5.641531 6.901878 3.005958 9.642146 6.636515 47 H 6.653620 7.873986 3.488787 10.563248 7.729158 48 H 6.076687 6.861429 4.187338 11.320746 6.940092 11 12 13 14 15 11 C 0.000000 12 C 2.523327 0.000000 13 C 3.343304 1.553618 0.000000 14 C 4.761034 2.549633 1.563921 0.000000 15 C 5.837705 3.921453 2.560090 1.535514 0.000000 16 C 5.441829 2.968101 2.521641 1.506455 2.487503 17 C 7.222138 4.777254 4.812180 3.917081 4.682932 18 C 6.663471 4.354801 4.257764 3.669423 4.360989 19 C 10.314817 8.889090 8.890816 8.910898 9.281280 20 C 7.363022 5.316732 5.262549 4.932168 5.497609 21 C 8.341845 6.344133 6.497704 6.139630 6.788058 22 C 9.209165 7.414039 7.559113 7.335989 7.904207 23 C 9.201264 7.600940 7.589439 7.529589 7.946513 24 C 8.323057 6.769662 6.566673 6.589179 6.884667 25 C 7.359910 5.583474 5.318104 5.229404 5.573514 26 C 3.218412 2.512356 1.526226 2.537888 3.003758 27 C 3.601001 3.567738 2.532871 3.628582 3.681452 28 C 4.235612 4.702681 3.806356 4.778454 4.684528 29 C 4.543279 5.064049 4.350700 5.133229 5.126409 30 C 4.240591 4.383092 3.849028 4.427520 4.660140 31 C 3.582849 3.107618 2.563058 3.125148 3.626426 32 H 3.131151 4.459864 5.200715 6.633139 7.612889 33 H 1.080501 2.856323 3.534225 4.814525 5.836392 34 H 4.356109 2.649627 1.924375 2.494261 3.084379 35 H 4.877810 2.750845 2.166452 1.092252 2.154866 36 H 8.147528 5.735918 5.871375 4.953671 5.682372 37 H 8.589747 6.499503 6.790100 6.306427 7.066536 38 H 10.043101 8.270413 8.517882 8.266200 8.883976 39 H 8.567378 7.227922 6.908343 7.063886 7.223394 40 H 6.816534 5.109775 4.609202 4.606310 4.796927 41 H 3.902064 3.807132 2.724640 3.870319 3.831894 42 H 5.367192 6.108644 5.433542 6.184959 6.094363 43 H 4.898380 5.065972 4.698261 5.102130 5.373577 44 H 2.737835 1.090467 2.189996 2.810310 4.228623 45 H 3.309956 1.090366 2.180621 2.759929 4.196952 46 H 6.016536 4.219009 2.780274 2.168972 1.091976 47 H 6.795715 4.716198 3.511159 2.172071 1.092418 48 H 5.800525 4.242711 2.824634 2.173873 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431550 0.000000 18 C 2.226639 1.366000 0.000000 19 C 7.735255 6.613945 5.702543 0.000000 20 C 3.596594 2.537689 1.474752 4.227875 0.000000 21 C 4.717981 3.033805 2.503680 3.719415 1.400194 22 C 5.973705 4.410962 3.775576 2.453391 2.420916 23 C 6.316911 5.203286 4.267301 1.435250 2.792625 24 C 5.537741 4.940210 3.764836 2.454034 2.420882 25 C 4.154896 3.757817 2.486928 3.720395 1.399736 26 C 3.866729 6.244210 5.750275 10.262869 6.751866 27 C 4.882375 7.242672 6.557960 10.505568 7.368337 28 C 6.138026 8.536133 7.911893 11.842184 8.749965 29 C 6.585329 8.991410 8.552844 12.885670 9.541979 30 C 5.873745 8.213455 7.955808 12.697459 9.081083 31 C 4.527398 6.847874 6.598459 11.453518 7.747939 32 H 6.802517 8.009018 7.101658 8.864388 7.175348 33 H 5.699542 7.615128 7.192468 11.222895 8.044224 34 H 2.460622 4.203984 3.183647 7.075227 3.778511 35 H 2.119946 4.266560 4.328776 9.790470 5.698852 36 H 3.489984 1.079743 2.208616 6.611309 2.940038 37 H 4.824687 2.751243 2.729294 4.584464 2.161035 38 H 6.860974 5.076290 4.648969 2.674539 3.403876 39 H 6.178867 5.877085 4.633534 2.675688 3.403906 40 H 3.776519 4.024794 2.686413 4.593936 2.150676 41 H 4.904420 7.146052 6.287356 9.749188 6.910968 42 H 7.650557 10.059133 9.630731 13.904790 10.614024 43 H 6.517025 8.771579 8.654411 13.587873 9.854601 44 H 3.359635 5.101427 4.953603 9.786753 6.059918 45 H 2.577063 3.931732 3.507168 8.027705 4.420617 46 H 2.772033 4.806062 4.205111 8.596571 5.107082 47 H 2.697448 4.498649 4.417129 9.471548 5.613310 48 H 3.440244 5.715303 5.413798 10.254519 6.541136 21 22 23 24 25 21 C 0.000000 22 C 1.385491 0.000000 23 C 2.407700 1.399682 0.000000 24 C 2.788669 2.426215 1.399094 0.000000 25 C 2.414009 2.788906 2.407851 1.386109 0.000000 26 C 8.012109 9.048642 9.001689 7.904183 6.700891 27 C 8.687242 9.589982 9.344126 8.133959 7.057286 28 C 10.070385 10.973489 10.705182 9.475127 8.422767 29 C 10.824611 11.827263 11.686012 10.511807 9.378170 30 C 10.298282 11.401105 11.422378 10.342529 9.119634 31 C 8.941403 10.068371 10.149507 9.120118 7.864948 32 H 7.943987 8.373628 8.084627 7.323267 6.837676 33 H 9.051533 10.006186 10.057064 9.161365 8.115184 34 H 5.101365 5.986334 5.822217 4.708104 3.525733 35 H 6.794480 8.062404 8.386135 7.533631 6.161068 36 H 2.940009 4.260082 5.272681 5.282834 4.283111 37 H 1.084437 2.133257 3.385701 3.872863 3.401631 38 H 2.147071 1.083881 2.157139 3.407848 3.872760 39 H 3.872639 3.407985 2.156587 1.083979 2.147722 40 H 3.395269 3.872426 3.390983 2.142532 1.083536 41 H 8.248717 9.036702 8.658866 7.395700 6.420662 42 H 11.902694 12.894330 12.725209 11.531442 10.419674 43 H 11.024475 12.179408 12.284248 11.251081 9.995609 44 H 7.004361 8.154797 8.468675 7.709665 6.485071 45 H 5.347354 6.433273 6.722237 6.013972 4.839516 46 H 6.464025 7.452023 7.324956 6.167152 4.935677 47 H 6.815088 7.973611 8.120467 7.151326 5.835335 48 H 7.845639 8.948572 8.942542 7.830267 6.547791 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824878 2.428752 1.385025 0.000000 30 C 2.442891 2.786027 2.381062 1.390394 0.000000 31 C 1.394830 2.378992 2.720758 2.393894 1.384244 32 H 5.568763 5.505650 6.288875 7.057709 7.108172 33 H 3.043060 3.527850 3.903591 3.892497 3.447900 34 H 3.197018 3.608739 4.993239 5.876824 5.635281 35 H 2.757345 4.038644 4.997173 5.053977 4.098195 36 H 7.297866 8.317883 9.606214 10.030987 9.208508 37 H 8.313291 9.128845 10.497404 11.137180 10.486626 38 H 10.022209 10.608416 11.992801 12.816336 12.344341 39 H 8.128677 8.173931 9.462397 10.592207 10.564638 40 H 5.891491 6.132756 7.477104 8.482085 8.314956 41 H 2.145782 1.081630 2.146197 3.402921 3.867553 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409950 3.868942 3.377688 2.162441 1.083413 44 H 2.749447 3.989313 4.924370 4.982849 4.054453 45 H 3.461337 4.470413 5.691215 6.121353 5.429643 46 H 3.331744 3.676800 4.769661 5.475926 5.248972 47 H 4.010691 4.742160 5.666252 5.990397 5.427276 48 H 2.668930 3.204493 3.955789 4.271220 3.877401 31 32 33 34 35 31 C 0.000000 32 H 6.411789 0.000000 33 H 2.987306 4.162024 0.000000 34 H 4.435263 5.003314 4.922434 0.000000 35 H 2.822814 7.125096 4.725447 3.495837 0.000000 36 H 7.845401 8.822970 8.545993 5.244031 5.211571 37 H 9.107872 8.412162 9.233142 5.634837 6.808304 38 H 10.997006 9.127112 10.844222 7.008905 8.930068 39 H 9.418496 7.359898 9.432206 4.990551 8.070626 40 H 7.118001 6.474252 7.532189 2.743213 5.621078 41 H 3.366897 5.163438 4.106083 3.168287 4.521178 42 H 3.386790 7.818433 4.654855 6.930100 6.061401 43 H 2.135445 7.901319 3.969671 6.556912 4.570943 44 H 2.817713 5.160200 2.702889 3.630713 2.565697 45 H 4.112245 4.600808 3.799613 2.536190 3.067791 46 H 4.259453 7.383087 6.172059 2.656136 3.061285 47 H 4.434552 8.582271 6.759766 3.898352 2.513952 48 H 3.078665 7.835059 5.639000 3.749862 2.474062 36 37 38 39 40 36 H 0.000000 37 H 2.330379 0.000000 38 H 4.724213 2.457658 0.000000 39 H 6.294102 4.956795 4.302590 0.000000 40 H 4.750416 4.297707 4.956288 2.472429 0.000000 41 H 8.221904 8.801747 10.077455 7.332890 5.450771 42 H 11.094778 12.220232 13.887917 11.571197 9.504074 43 H 9.717459 11.128977 13.090748 11.525831 9.232973 44 H 5.992356 7.013950 8.955053 8.229470 6.060274 45 H 4.838078 5.459414 7.249561 6.583908 4.540885 46 H 5.816549 6.899884 8.478189 6.390312 4.051168 47 H 5.389907 7.002560 8.905794 7.565312 5.168857 48 H 6.712568 8.126048 9.938606 8.092875 5.706872 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950549 2.519192 0.000000 44 H 4.472103 5.979757 4.534246 0.000000 45 H 4.540065 7.176552 6.085351 1.772342 0.000000 46 H 3.515891 6.435903 6.083847 4.762129 4.409191 47 H 4.910538 6.909974 6.008310 4.910368 4.851245 48 H 3.562085 5.172554 4.576233 4.425095 4.754848 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774334 1.771384 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321786 0.0730473 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 3127.1074987535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0650379489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000462 0.000268 -0.000402 Rot= 1.000000 -0.000002 0.000016 0.000014 Ang= 0.00 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 7.11D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2997 2529. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 1.25D-15 for 3095 1621. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390289 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001545 0.000046320 -0.000019750 2 9 0.000001089 0.000003022 -0.000000177 3 9 0.000000925 -0.000000328 -0.000001909 4 8 -0.000004265 -0.000004826 -0.000009153 5 7 0.000018011 -0.000025420 -0.000026102 6 7 -0.000002989 0.000005838 0.000005010 7 7 0.000002942 0.000002008 0.000002020 8 7 -0.000003123 0.000029517 0.000005940 9 7 0.029603483 -0.017255451 0.026611895 10 6 0.000000973 0.000000859 0.000000467 11 6 -0.000005579 0.000009184 0.000012334 12 6 -0.000002104 0.000012207 0.000008641 13 6 -0.000004475 0.000020233 0.000008524 14 6 0.000003693 0.000028526 0.000008750 15 6 0.000012057 0.000005154 -0.000001584 16 6 -0.000034238 -0.000032522 -0.000022678 17 6 0.000013677 -0.000022889 -0.000008113 18 6 -0.000022455 0.000007282 0.000010035 19 6 -0.029025125 0.016915484 -0.026095860 20 6 0.000060361 -0.000039064 0.000053700 21 6 -0.000044810 0.000074475 -0.000130754 22 6 0.000363877 -0.000155826 -0.000173345 23 6 -0.000666163 0.000386326 -0.000604967 24 6 -0.000084682 -0.000001169 0.000425016 25 6 -0.000141263 0.000035591 -0.000041825 26 6 -0.000009804 -0.000025944 -0.000008334 27 6 0.000006049 0.000013932 0.000003975 28 6 -0.000001549 0.000003545 0.000002013 29 6 -0.000000454 -0.000000383 -0.000000532 30 6 0.000002529 0.000007394 0.000003333 31 6 -0.000004639 -0.000006084 -0.000001771 32 1 0.000002096 -0.000002317 -0.000000942 33 1 0.000003811 -0.000005386 -0.000004390 34 1 -0.000004653 -0.000003304 0.000010603 35 1 -0.000010327 -0.000013484 -0.000001135 36 1 0.000002551 -0.000011832 -0.000005523 37 1 -0.000017305 0.000008157 -0.000012766 38 1 0.000000851 -0.000001013 0.000012677 39 1 0.000007494 -0.000015072 -0.000005243 40 1 -0.000015828 0.000004213 -0.000013109 41 1 -0.000000655 0.000000660 0.000000537 42 1 0.000000278 0.000002772 0.000000967 43 1 -0.000001148 -0.000000064 0.000000191 44 1 -0.000000467 0.000000517 0.000004701 45 1 0.000003541 -0.000003633 -0.000000629 46 1 -0.000001383 0.000000592 0.000000104 47 1 -0.000001643 0.000002048 0.000001218 48 1 -0.000000707 0.000000156 -0.000002061 ------------------------------------------------------------------- Cartesian Forces: Max 0.029603483 RMS 0.005064377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043385598 RMS 0.002691399 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312155 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27645 -0.00002 0.00000 -0.00002 -0.00002 3.27643 R2 3.24697 0.00004 0.00000 0.00004 0.00004 3.24702 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84015 0.00001 0.00000 0.00001 0.00001 1.84017 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46161 0.00002 0.00000 0.00002 0.00002 2.46163 R14 2.60713 0.00001 0.00000 0.00001 0.00001 2.60715 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95538 -0.00001 0.00000 -0.00001 -0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58137 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00006 0.00000 0.00007 0.00007 2.78695 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64598 -0.00012 0.00000 -0.00013 -0.00013 2.64585 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61820 0.00015 0.00000 0.00017 0.00017 2.61837 R36 2.04929 0.00001 0.00000 0.00002 0.00002 2.04930 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64391 -0.00030 0.00000 -0.00035 -0.00035 2.64356 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04759 0.00001 0.00000 0.00001 0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86181 -0.00001 0.00000 -0.00001 -0.00001 1.86180 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95814 0.00002 0.00000 0.00003 0.00003 1.95817 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90184 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85920 0.00000 0.00000 0.00000 0.00000 1.85920 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A22 1.92949 -0.00001 0.00000 -0.00001 -0.00001 1.92948 A23 1.86904 0.00000 0.00000 0.00000 0.00000 1.86904 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90796 0.00000 0.00000 0.00000 0.00000 1.90796 A26 1.92721 0.00001 0.00000 0.00001 0.00001 1.92722 A27 1.94384 0.00000 0.00000 0.00000 0.00000 1.94384 A28 1.92706 -0.00001 0.00000 -0.00002 -0.00002 1.92704 A29 1.88463 0.00001 0.00000 0.00001 0.00001 1.88463 A30 1.91484 0.00001 0.00000 0.00001 0.00001 1.91485 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90258 A32 1.88969 0.00000 0.00000 0.00000 0.00000 1.88970 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14497 0.00001 0.00000 0.00002 0.00002 2.14499 A41 2.15353 -0.00001 0.00000 -0.00001 -0.00001 2.15351 A42 1.92609 0.00002 0.00000 0.00002 0.00002 1.92611 A43 2.10986 0.00000 0.00000 -0.00001 -0.00001 2.10985 A44 2.24703 -0.00001 0.00000 -0.00001 -0.00001 2.24701 A45 1.99278 -0.00003 0.00000 -0.00003 -0.00003 1.99274 A46 2.08176 0.00001 0.00000 0.00001 0.00001 2.08177 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20863 A48 2.11353 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09059 0.00004 0.00000 0.00005 0.00005 2.09064 A50 2.07907 -0.00009 0.00000 -0.00010 -0.00010 2.07896 A51 2.10657 -0.00001 0.00000 -0.00001 -0.00001 2.10655 A52 2.10015 -0.00001 0.00000 -0.00002 -0.00002 2.10013 A53 2.07632 0.00003 0.00000 0.00003 0.00003 2.07635 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09348 0.00003 0.00000 0.00003 0.00003 2.09352 A59 2.09784 -0.00007 0.00000 -0.00008 -0.00008 2.09775 A60 2.08836 0.00009 0.00000 0.00011 0.00011 2.08847 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A64 2.08507 -0.00001 0.00000 -0.00001 -0.00001 2.08506 A65 2.09178 0.00002 0.00000 0.00003 0.00003 2.09181 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14104 0.00002 0.00000 0.00002 0.00002 3.14105 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14235 D1 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D2 3.12675 0.00001 0.00000 0.00002 0.00002 3.12676 D3 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D4 -3.11341 0.00001 0.00000 0.00001 0.00001 -3.11340 D5 1.25110 0.00000 0.00000 0.00000 0.00000 1.25110 D6 -0.86318 0.00000 0.00000 0.00000 0.00000 -0.86318 D7 -2.96347 0.00000 0.00000 0.00000 0.00000 -2.96347 D8 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D9 3.08513 0.00001 0.00000 0.00001 0.00001 3.08513 D10 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D11 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D12 -3.07964 -0.00001 0.00000 -0.00001 -0.00001 -3.07965 D13 0.06891 -0.00001 0.00000 -0.00001 -0.00001 0.06890 D14 -1.58820 -0.00001 0.00000 -0.00001 -0.00001 -1.58821 D15 2.55328 -0.00001 0.00000 -0.00001 -0.00001 2.55327 D16 0.50906 -0.00001 0.00000 -0.00001 -0.00001 0.50905 D17 1.47788 0.00000 0.00000 0.00000 0.00000 1.47788 D18 -0.66383 0.00000 0.00000 0.00000 0.00000 -0.66382 D19 -2.70805 0.00000 0.00000 0.00000 0.00000 -2.70805 D20 -0.00273 0.00000 0.00000 0.00000 0.00000 -0.00273 D21 3.13193 0.00000 0.00000 0.00000 0.00000 3.13193 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13566 0.00000 0.00000 0.00000 0.00000 -3.13567 D24 0.00468 0.00000 0.00000 0.00000 0.00000 0.00468 D25 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D26 -0.00849 0.00000 0.00000 0.00000 0.00000 -0.00849 D27 -3.13482 -0.00001 0.00000 -0.00002 -0.00002 -3.13484 D28 0.01498 0.00000 0.00000 0.00000 0.00000 0.01498 D29 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D30 0.94552 0.00000 0.00000 0.00000 0.00000 0.94553 D31 3.06835 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09885 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0.00000 0.00000 0.00000 -3.11582 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13861 0.00000 0.00000 0.00000 0.00000 3.13860 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00658 0.00000 0.00000 0.00000 0.00000 0.00658 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14099 0.00001 0.00000 0.00001 0.00001 3.14100 D94 0.00213 0.00001 0.00000 0.00001 0.00001 0.00214 D95 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.13992 0.00000 0.00000 0.00000 0.00000 3.13993 D97 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13889 0.00000 0.00000 0.00000 0.00000 3.13888 D100 0.00362 0.00000 0.00000 0.00000 0.00000 0.00362 D101 -3.10980 0.00001 0.00000 0.00001 0.00001 -3.10979 D102 0.02588 0.00001 0.00000 0.00001 0.00001 0.02588 D103 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D104 3.13734 0.00000 0.00000 0.00000 0.00000 3.13734 D105 -0.02254 -0.00001 0.00000 -0.00001 -0.00001 -0.02255 D106 3.10862 -0.00001 0.00000 -0.00001 -0.00001 3.10861 D107 -3.13324 0.00000 0.00000 0.00000 0.00000 -3.13324 D108 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D109 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00393 0.00000 0.00000 0.00000 0.00000 0.00393 D112 -3.13581 0.00000 0.00000 0.00000 0.00000 -3.13581 D113 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13990 0.00000 0.00000 0.00000 0.00000 3.13990 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D121 3.13229 0.00000 0.00000 0.00000 0.00000 3.13229 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00836 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043386 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032989 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-2.079581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994628 7.922209 6.672950 2 9 0 -2.010534 10.815270 2.838692 3 9 0 2.400418 9.471705 -0.009300 4 8 0 1.072125 8.392493 4.462949 5 7 0 1.122161 11.162880 5.087098 6 7 0 2.149462 10.896870 5.925203 7 7 0 2.716579 12.532075 4.469477 8 7 0 -0.510912 7.360640 6.485944 9 7 0 3.796135 4.287731 11.990362 10 6 0 3.076631 11.742560 5.515970 11 6 0 1.480845 12.132858 4.227728 12 6 0 -0.102961 10.394891 5.143269 13 6 0 -0.065195 9.168734 4.189938 14 6 0 -1.365868 8.319284 4.370269 15 6 0 -1.375472 7.104341 3.431321 16 6 0 -1.498858 7.858810 5.798442 17 6 0 -2.210744 7.232177 8.037412 18 6 0 -0.891278 7.007746 7.764303 19 6 0 2.998573 4.752872 11.272975 20 6 0 0.109874 6.432346 8.681699 21 6 0 -0.115155 6.389451 10.062954 22 6 0 0.826261 5.836606 10.916145 23 6 0 2.018368 5.323417 10.392575 24 6 0 2.259026 5.369067 9.015277 25 6 0 1.308228 5.920602 8.170689 26 6 0 0.058435 9.653806 2.748137 27 6 0 1.181854 9.326676 1.990994 28 6 0 1.304607 9.802059 0.695529 29 6 0 0.343413 10.604339 0.103289 30 6 0 -0.783063 10.936980 0.847331 31 6 0 -0.904064 10.460663 2.141399 32 1 0 4.044888 11.796178 5.993069 33 1 0 0.819061 12.512341 3.462537 34 1 0 0.912385 7.953736 5.317473 35 1 0 -2.220618 8.957372 4.135193 36 1 0 -2.759780 7.016685 8.941825 37 1 0 -1.024248 6.805689 10.482857 38 1 0 0.646441 5.808749 11.984651 39 1 0 3.183921 4.972236 8.612634 40 1 0 1.488850 5.952190 7.102775 41 1 0 1.955979 8.706444 2.422233 42 1 0 0.474362 10.958800 -0.911822 43 1 0 -1.566951 11.561459 0.435833 44 1 0 -0.941633 11.046960 4.897190 45 1 0 -0.211600 10.059325 6.175010 46 1 0 -0.495160 6.483658 3.610808 47 1 0 -2.271191 6.501836 3.598804 48 1 0 -1.368331 7.427192 2.387870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903038 0.000000 3 F 8.726965 5.419661 0.000000 4 O 4.652285 4.243919 4.788535 0.000000 5 N 5.474013 3.871685 5.519717 2.840265 0.000000 6 N 5.989106 5.180616 6.108388 3.093662 1.352231 7 N 7.663160 5.287010 5.433715 4.454257 2.190506 8 N 2.553268 5.242689 7.424327 2.768255 4.368150 9 N 9.359421 12.652242 13.145854 8.996179 10.103112 10 C 7.265939 5.822967 6.011875 4.043494 2.083246 11 C 6.613511 3.981857 5.087214 3.769975 1.344629 12 C 4.100709 3.021031 5.802425 2.419351 1.447027 13 C 4.037419 2.884665 4.878999 1.403774 2.488238 14 C 2.848310 2.998544 5.890128 2.440853 3.845799 15 C 3.714665 3.811234 5.630242 2.952003 5.044948 16 C 1.733814 4.214569 7.178834 2.945898 4.276989 17 C 1.718247 6.317067 9.540853 4.990025 5.938269 18 C 2.539955 6.325474 8.794046 4.083064 5.337274 19 C 8.192886 11.531737 12.243974 7.958297 9.103527 20 C 3.986564 7.605713 9.487768 4.750363 6.026925 21 C 4.704555 8.681607 10.829529 6.064806 7.005407 22 C 6.078950 9.903522 11.621413 6.945268 7.901553 23 C 6.761616 10.171217 11.205055 6.743521 7.940441 24 C 6.293323 9.275801 9.914364 5.592274 7.091637 25 C 4.976366 7.962547 8.984177 4.462435 6.084787 26 C 5.265337 2.374412 3.622361 2.357765 2.979858 27 C 6.429326 3.622960 2.346723 2.644863 3.600148 28 C 7.599132 4.075525 1.344143 4.029191 4.601195 29 C 7.841988 3.614967 2.350916 4.942663 5.075112 30 C 6.922262 2.342438 3.607686 4.794667 4.653658 31 C 5.599032 1.355079 4.064867 3.684052 3.643602 32 H 8.063787 6.897856 6.643484 4.771127 3.124770 33 H 6.776451 3.357952 4.878504 4.247118 2.133569 34 H 4.135584 4.782906 5.735240 0.973774 3.224234 35 H 2.847958 2.275266 6.228590 3.356884 4.116377 36 H 2.454164 7.227645 10.619670 6.052824 6.864351 37 H 4.432201 8.688082 11.354353 6.569020 7.259917 38 H 6.777777 10.759802 12.662880 7.964480 8.744671 39 H 7.116122 9.719147 9.756887 5.777346 7.416491 40 H 4.916025 7.353750 7.987462 3.619036 5.598992 41 H 6.572072 4.511519 2.587567 2.245948 3.718983 42 H 8.876009 4.501295 2.595321 5.985934 6.037245 43 H 7.360980 2.554857 4.506132 5.764090 5.387435 44 H 4.139103 2.331018 6.142017 3.360056 2.075752 45 H 3.544072 3.865054 6.738963 2.712459 2.044580 46 H 4.206363 4.653535 5.515250 2.612696 5.166263 47 H 3.462830 4.387645 6.607759 3.936890 5.954426 48 H 4.609967 3.477749 4.912222 3.345682 5.238678 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460599 6.420792 0.000000 9 N 9.120219 11.211527 7.634922 0.000000 10 C 1.319965 1.359455 5.745654 9.899996 0.000000 11 C 2.203665 1.320930 5.642757 11.276749 2.087687 12 C 2.436558 3.601576 3.343035 9.969104 3.473460 13 C 3.301864 4.373610 2.956267 9.979011 4.272471 14 C 4.628101 5.867182 2.475082 10.048160 5.724269 15 C 5.746989 6.876259 3.184945 10.389224 6.758702 16 C 4.749328 6.432376 1.302640 8.895472 6.008195 17 C 6.074768 8.068307 2.304991 7.770339 7.393076 18 C 5.268175 7.375006 1.379642 6.872401 6.574022 19 C 8.189527 10.338428 6.483255 1.169233 9.055658 20 C 5.629401 7.857761 2.463420 5.397699 6.857249 21 C 6.524286 8.777102 3.727577 4.840487 7.714814 22 C 7.229566 9.484836 4.872103 3.517543 8.313023 23 C 7.144087 9.356032 5.080285 2.604999 8.130596 24 C 6.333811 8.496018 4.246933 3.518966 7.316764 25 C 5.523869 7.706750 2.867289 4.842091 6.638523 26 C 4.001419 4.279389 4.421987 11.321832 4.597097 27 C 4.345086 4.332763 5.189926 11.498382 4.674626 28 C 5.409426 4.867170 6.541066 12.813617 5.490197 29 C 6.102628 5.330261 7.210391 13.896881 6.169533 30 C 5.863967 5.283159 6.682682 13.760404 6.110842 31 C 4.881748 4.777001 5.351615 12.537903 5.373724 32 H 2.099048 2.151112 6.377479 9.612813 1.080750 33 H 3.231786 2.148230 6.119629 12.216013 3.147344 34 H 3.249882 4.993535 1.934648 8.141441 4.367900 35 H 5.105232 6.104601 3.316426 10.941231 6.142041 36 H 6.946690 8.967269 3.347695 7.727922 8.254337 37 H 6.898000 9.107470 4.067775 5.643472 8.115410 38 H 8.053878 10.293999 5.829546 3.497728 9.108226 39 H 6.587388 8.633384 4.886622 3.500342 7.445679 40 H 5.125714 7.192806 2.522550 5.655306 6.210265 41 H 4.135965 4.405130 4.940697 10.698611 4.477172 42 H 7.039510 6.038304 8.285195 14.899787 6.978724 43 H 6.662326 5.963305 7.440830 14.668911 6.885016 44 H 3.261013 3.971274 4.037155 10.883322 4.124705 45 H 2.517638 4.194945 2.732978 9.120940 3.752344 46 H 5.641533 6.901878 3.005953 9.667172 6.636519 47 H 6.653618 7.873989 3.488797 10.589284 7.729160 48 H 6.076698 6.861443 4.187339 11.346178 6.940108 11 12 13 14 15 11 C 0.000000 12 C 2.523328 0.000000 13 C 3.343306 1.553617 0.000000 14 C 4.761034 2.549629 1.563917 0.000000 15 C 5.837704 3.921450 2.560087 1.535513 0.000000 16 C 5.441807 2.968079 2.521622 1.506454 2.487511 17 C 7.222063 4.777193 4.812140 3.917085 4.682958 18 C 6.663415 4.354769 4.257742 3.669446 4.361021 19 C 10.315193 8.889611 8.891340 8.911509 9.281875 20 C 7.362965 5.316723 5.262545 4.932218 5.497662 21 C 8.341691 6.344053 6.497633 6.139642 6.788080 22 C 9.209028 7.414008 7.559076 7.336049 7.904263 23 C 9.201237 7.600994 7.589493 7.529704 7.946628 24 C 8.323164 6.769811 6.566839 6.589366 6.884861 25 C 7.359950 5.583546 5.318180 5.229499 5.573607 26 C 3.218406 2.512352 1.526227 2.537893 3.003765 27 C 3.600976 3.567725 2.532870 3.628591 3.681471 28 C 4.235577 4.702668 3.806357 4.778469 4.684555 29 C 4.543249 5.064041 4.350703 5.133247 5.126436 30 C 4.240576 4.383091 3.849033 4.427538 4.660159 31 C 3.582846 3.107621 2.563063 3.125161 3.626434 32 H 3.131151 4.459868 5.200723 6.633141 7.612896 33 H 1.080501 2.856323 3.534223 4.814522 5.836387 34 H 4.356117 2.649625 1.924374 2.494245 3.084368 35 H 4.877817 2.750845 2.166454 1.092252 2.154862 36 H 8.147443 5.735852 5.871331 4.953673 5.682398 37 H 8.589579 6.499411 6.790036 6.306458 7.066591 38 H 10.042930 8.270357 8.517833 8.266256 8.884038 39 H 8.567519 7.228090 6.908516 7.064063 7.223569 40 H 6.816643 5.109904 4.609320 4.606424 4.797017 41 H 3.902035 3.807114 2.724635 3.870323 3.831913 42 H 5.367158 6.108634 5.433545 6.184979 6.094393 43 H 4.898369 5.065975 4.698266 5.102148 5.373594 44 H 2.737837 1.090467 2.189995 2.810309 4.228620 45 H 3.309957 1.090366 2.180619 2.759922 4.196946 46 H 6.016531 4.219004 2.780269 2.168971 1.091977 47 H 6.795714 4.716192 3.511155 2.172069 1.092418 48 H 5.800532 4.242714 2.824638 2.173876 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431550 0.000000 18 C 2.226672 1.365997 0.000000 19 C 7.735906 6.614590 5.703172 0.000000 20 C 3.596662 2.537735 1.474789 4.228466 0.000000 21 C 4.718020 3.033892 2.503688 3.719925 1.400123 22 C 5.973806 4.411136 3.775661 2.453721 2.420923 23 C 6.317052 5.203417 4.267414 1.435767 2.792700 24 C 5.537918 4.940268 3.764920 2.454348 2.420887 25 C 4.154989 3.757813 2.486937 3.720892 1.399666 26 C 3.866722 6.244189 5.750261 10.263353 6.751859 27 C 4.882367 7.242638 6.557927 10.505966 7.368298 28 C 6.138026 8.536113 7.911868 11.842558 8.749929 29 C 6.585337 8.991412 8.552840 12.886094 9.541969 30 C 5.873756 8.213471 7.955821 12.697953 9.081100 31 C 4.527404 6.847883 6.598473 11.454044 7.747962 32 H 6.802490 8.008894 7.101555 8.864555 7.175218 33 H 5.699523 7.615073 7.192428 11.223305 8.044187 34 H 2.460576 4.203885 3.183563 7.075713 3.778448 35 H 2.119947 4.266580 4.328813 9.791103 5.698917 36 H 3.489979 1.079741 2.208605 6.611938 2.940072 37 H 4.824734 2.751339 2.729293 4.584913 2.160969 38 H 6.861066 5.076451 4.649033 2.674674 3.403861 39 H 6.179030 5.877128 4.633597 2.675797 3.403889 40 H 3.776623 4.024787 2.686415 4.594365 2.150610 41 H 4.904403 7.145997 6.287301 9.749532 6.910900 42 H 7.650567 10.059140 9.630729 13.905195 10.614013 43 H 6.517041 8.771611 8.654438 13.588396 9.854635 44 H 3.359622 5.101393 4.953596 9.787308 6.059936 45 H 2.577034 3.931652 3.507128 8.028256 4.420611 46 H 2.772038 4.806072 4.205128 8.597127 5.107115 47 H 2.697459 4.498698 4.417181 9.472179 5.613387 48 H 3.440252 5.715331 5.413829 10.255092 6.541183 21 22 23 24 25 21 C 0.000000 22 C 1.385582 0.000000 23 C 2.407696 1.399503 0.000000 24 C 2.788467 2.425842 1.398911 0.000000 25 C 2.413815 2.788705 2.407843 1.386195 0.000000 26 C 8.012035 9.048587 9.001724 7.904342 6.700960 27 C 8.687120 9.589856 9.344110 8.134096 7.057333 28 C 10.070267 10.973360 10.705157 9.475259 8.422811 29 C 10.824532 11.827183 11.686018 10.511953 9.378230 30 C 10.298245 11.401086 11.422425 10.342694 9.119711 31 C 8.941375 10.068371 10.149572 9.120290 7.865032 32 H 7.943716 8.373334 8.084495 7.323305 6.837670 33 H 9.051412 10.006086 10.057057 9.161484 8.115233 34 H 5.101218 5.986216 5.822237 4.708260 3.525787 35 H 6.794523 8.062503 8.386266 7.533815 6.161165 36 H 2.940134 4.260306 5.272810 5.282845 4.283075 37 H 1.084445 2.133364 3.385675 3.872668 3.401461 38 H 2.147129 1.083889 2.156950 3.407482 3.872567 39 H 3.872446 3.407618 2.156394 1.083987 2.147776 40 H 3.395098 3.872231 3.390948 2.142631 1.083542 41 H 8.248556 9.036524 8.658817 7.395820 6.420689 42 H 11.902613 12.894243 12.725206 11.531584 10.419730 43 H 11.024466 12.179423 12.284315 11.251252 9.995695 44 H 7.004325 8.154818 8.468755 7.709820 6.485153 45 H 5.347278 6.433262 6.722309 6.014119 4.839591 46 H 6.464013 7.452032 7.325049 6.167344 4.935763 47 H 6.815156 7.973720 8.120611 7.151518 5.835427 48 H 7.845653 8.948612 8.942645 7.830461 6.547883 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786026 2.381061 1.390394 0.000000 31 C 1.394831 2.378991 2.720758 2.393895 1.384245 32 H 5.568765 5.505634 6.288846 7.057684 7.108161 33 H 3.043048 3.527821 3.903552 3.892462 3.447879 34 H 3.197022 3.608744 4.993245 5.876830 5.635287 35 H 2.757359 4.038662 4.997199 5.054009 4.098226 36 H 7.297843 8.317847 9.606193 10.030991 9.208527 37 H 8.313234 9.128745 10.497313 11.137130 10.486615 38 H 10.022145 10.608282 11.992663 12.816250 12.344316 39 H 8.128843 8.174077 9.462535 10.592357 10.564804 40 H 5.891597 6.132838 7.477181 8.482176 8.315065 41 H 2.145782 1.081630 2.146198 3.402921 3.867552 42 H 3.907851 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868941 3.377687 2.162441 1.083413 44 H 2.749444 3.989303 4.924360 4.982844 4.054454 45 H 3.461333 4.470400 5.691203 6.121346 5.429643 46 H 3.331742 3.676809 4.769675 5.475938 5.248979 47 H 4.010700 4.742183 5.666287 5.990435 5.427305 48 H 2.668944 3.204527 3.955832 4.271257 3.877424 31 32 33 34 35 31 C 0.000000 32 H 6.411792 0.000000 33 H 2.987297 4.162024 0.000000 34 H 4.435269 5.003336 4.922436 0.000000 35 H 2.822838 7.125103 4.725455 3.495823 0.000000 36 H 7.845410 8.822824 8.545931 5.243928 5.211590 37 H 9.107864 8.411856 9.233015 5.634692 6.808368 38 H 10.996998 9.126763 10.844094 7.008777 8.930164 39 H 9.418670 7.359998 9.432352 4.990723 8.070801 40 H 7.118119 6.474332 7.532300 2.743320 5.621193 41 H 3.366897 5.163416 4.106053 3.168292 4.521190 42 H 3.386791 7.818400 4.654817 6.930107 6.061435 43 H 2.135445 7.901311 3.969656 6.556918 4.570975 44 H 2.817718 5.160201 2.702890 3.630709 2.565701 45 H 4.112249 4.600810 3.799614 2.536182 3.067786 46 H 4.259453 7.383093 6.172049 2.656128 3.061282 47 H 4.434567 8.582274 6.759764 3.898332 2.513947 48 H 3.078675 7.835077 5.639001 3.749864 2.474062 36 37 38 39 40 36 H 0.000000 37 H 2.330530 0.000000 38 H 4.724430 2.457738 0.000000 39 H 6.294102 4.956609 4.302216 0.000000 40 H 4.750379 4.297566 4.956101 2.472499 0.000000 41 H 8.221845 8.801607 10.077270 7.333023 5.450835 42 H 11.094787 12.220182 13.887823 11.571340 9.504162 43 H 9.717495 11.128997 13.090759 11.526002 9.233089 44 H 5.992316 7.013906 8.955051 8.229641 6.060407 45 H 4.837989 5.459312 7.249521 6.584076 4.541017 46 H 5.816559 6.899905 8.478207 6.390485 4.051245 47 H 5.389959 7.002669 8.905917 7.565475 5.168930 48 H 6.712598 8.126098 9.938655 8.093052 5.706964 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950548 2.519192 0.000000 44 H 4.472089 5.979751 4.534252 0.000000 45 H 4.540047 7.176544 6.085355 1.772342 0.000000 46 H 3.515902 6.435919 6.083853 4.762125 4.409188 47 H 4.910558 6.910017 6.008338 4.910365 4.851235 48 H 3.562120 5.172595 4.576250 4.425096 4.754848 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774334 1.771384 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320320 0.0729956 0.0654954 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2293768277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1869260674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000602 -0.000232 0.000350 Rot= 1.000000 0.000000 -0.000015 -0.000017 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2077 966. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1329 707. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438247 A.U. after 11 cycles NFock= 11 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 0.000010498 0.000021255 0.000025775 2 9 0.000000534 0.000001522 0.000002009 3 9 -0.000002125 0.000000374 0.000000423 4 8 -0.000008595 -0.000011483 0.000001147 5 7 0.000015537 -0.000027226 -0.000025239 6 7 -0.000002003 0.000004268 0.000006650 7 7 -0.000000502 0.000000349 0.000001840 8 7 0.000009629 0.000013229 0.000007558 9 7 -0.015241289 0.008880530 -0.013704925 10 6 0.000000820 -0.000000056 0.000001368 11 6 -0.000004237 0.000012126 0.000009895 12 6 0.000000806 0.000014914 0.000008079 13 6 0.000000279 0.000026143 0.000006636 14 6 0.000002792 0.000032620 0.000005024 15 6 0.000010717 -0.000000597 0.000001370 16 6 0.000002756 -0.000045421 -0.000009853 17 6 -0.000014896 -0.000011651 -0.000003322 18 6 0.000015014 0.000008455 -0.000003167 19 6 0.014944727 -0.008710710 0.013434599 20 6 -0.000036241 0.000008140 -0.000027888 21 6 0.000043501 0.000004173 0.000072602 22 6 -0.000185072 0.000079325 0.000088433 23 6 0.000340950 -0.000202956 0.000309548 24 6 0.000049056 0.000010675 -0.000219008 25 6 0.000054711 -0.000058813 0.000015343 26 6 -0.000012205 -0.000026493 -0.000010563 27 6 0.000006736 0.000012826 0.000005100 28 6 0.000001778 0.000002582 0.000000470 29 6 -0.000001568 -0.000000012 0.000000124 30 6 0.000003384 0.000006910 0.000003054 31 6 -0.000004275 -0.000005804 -0.000002243 32 1 0.000001886 -0.000002382 -0.000000910 33 1 0.000003969 -0.000005076 -0.000004303 34 1 0.000005009 0.000004655 -0.000003295 35 1 -0.000010576 -0.000013056 0.000000027 36 1 -0.000003282 -0.000010213 -0.000001745 37 1 0.000008059 -0.000006528 0.000005301 38 1 0.000001696 0.000001103 -0.000007144 39 1 -0.000011080 -0.000007823 -0.000000927 40 1 0.000004472 -0.000006536 0.000004629 41 1 -0.000000109 0.000000710 -0.000000281 42 1 0.000000210 0.000002707 0.000001160 43 1 -0.000001089 -0.000000093 0.000000344 44 1 -0.000000581 0.000000293 0.000004606 45 1 0.000004374 -0.000001187 0.000000580 46 1 -0.000001577 0.000000864 -0.000000320 47 1 -0.000001481 0.000001373 -0.000000063 48 1 -0.000001118 0.000001996 0.000001499 ------------------------------------------------------------------- Cartesian Forces: Max 0.015241289 RMS 0.002607514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022337931 RMS 0.001385730 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312218 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27643 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24702 -0.00002 0.00000 -0.00004 -0.00004 3.24698 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84017 -0.00001 0.00000 -0.00001 -0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46163 -0.00001 0.00000 -0.00002 -0.00002 2.46161 R14 2.60715 -0.00001 0.00000 -0.00002 -0.00002 2.60713 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78695 -0.00003 0.00000 -0.00007 -0.00007 2.78688 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64585 0.00006 0.00000 0.00013 0.00013 2.64598 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61837 -0.00008 0.00000 -0.00017 -0.00017 2.61820 R36 2.04930 -0.00001 0.00000 -0.00001 -0.00001 2.04929 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64356 0.00016 0.00000 0.00035 0.00035 2.64391 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61937 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04760 0.00000 0.00000 -0.00001 -0.00001 2.04759 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56307 A2 1.86180 0.00001 0.00000 0.00001 0.00001 1.86181 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95817 -0.00001 0.00000 -0.00003 -0.00003 1.95814 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90184 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85920 0.00000 0.00000 0.00000 0.00000 1.85920 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A22 1.92948 0.00000 0.00000 0.00000 0.00000 1.92948 A23 1.86904 0.00000 0.00000 0.00000 0.00000 1.86904 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90796 0.00000 0.00000 0.00000 0.00000 1.90796 A26 1.92722 0.00000 0.00000 0.00000 0.00000 1.92722 A27 1.94384 0.00000 0.00000 0.00000 0.00000 1.94384 A28 1.92704 0.00001 0.00000 0.00001 0.00001 1.92706 A29 1.88463 0.00000 0.00000 0.00000 0.00000 1.88463 A30 1.91485 0.00000 0.00000 0.00000 0.00000 1.91485 A31 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88970 0.00000 0.00000 -0.00001 -0.00001 1.88969 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14499 -0.00001 0.00000 -0.00001 -0.00001 2.14497 A41 2.15351 0.00000 0.00000 0.00001 0.00001 2.15352 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0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022338 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032946 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.436196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994036 7.921780 6.673587 2 9 0 -2.010503 10.814812 2.839257 3 9 0 2.400369 9.471749 -0.009092 4 8 0 1.072522 8.392330 4.463239 5 7 0 1.122381 11.162717 5.087389 6 7 0 2.149770 10.896799 5.925417 7 7 0 2.716626 12.532055 4.469648 8 7 0 -0.510311 7.360295 6.486368 9 7 0 3.778701 4.298361 11.973911 10 6 0 3.076831 11.742572 5.516112 11 6 0 1.480910 12.132729 4.227992 12 6 0 -0.102671 10.394629 5.143667 13 6 0 -0.064889 9.168476 4.190331 14 6 0 -1.365482 8.318918 4.370770 15 6 0 -1.375065 7.103981 3.431816 16 6 0 -1.498326 7.858418 5.798950 17 6 0 -2.210038 7.231798 8.037981 18 6 0 -0.890587 7.007415 7.764748 19 6 0 2.999147 4.752955 11.272788 20 6 0 0.110623 6.432072 8.682055 21 6 0 -0.114332 6.389314 10.063397 22 6 0 0.827051 5.836566 10.916541 23 6 0 2.019223 5.323255 10.392759 24 6 0 2.259816 5.368772 9.015258 25 6 0 1.308946 5.920252 8.170857 26 6 0 0.058576 9.653561 2.748521 27 6 0 1.181972 9.326558 1.991289 28 6 0 1.304577 9.801975 0.695823 29 6 0 0.343254 10.604165 0.103669 30 6 0 -0.783199 10.936678 0.847800 31 6 0 -0.904052 10.460328 2.141870 32 1 0 4.045120 11.796277 5.993136 33 1 0 0.819035 12.512151 3.462850 34 1 0 0.912907 7.953559 5.317771 35 1 0 -2.220302 8.956941 4.135773 36 1 0 -2.758992 7.016286 8.942441 37 1 0 -1.023375 6.805612 10.483327 38 1 0 0.647336 5.808802 11.985059 39 1 0 3.184641 4.971882 8.612532 40 1 0 1.489409 5.951771 7.102920 41 1 0 1.956196 8.706404 2.422461 42 1 0 0.474091 10.958658 -0.911446 43 1 0 -1.567183 11.561082 0.436372 44 1 0 -0.941419 11.046629 4.897663 45 1 0 -0.211190 10.059055 6.175419 46 1 0 -0.494688 6.483367 3.611227 47 1 0 -2.270722 6.501401 3.599367 48 1 0 -1.368034 7.426842 2.388369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902964 0.000000 3 F 8.726982 5.419659 0.000000 4 O 4.652305 4.243910 4.788535 0.000000 5 N 5.473992 3.871705 5.519669 2.840263 0.000000 6 N 5.989093 5.180635 6.108353 3.093671 1.352232 7 N 7.663135 5.287045 5.433655 4.454262 2.190504 8 N 2.553273 5.242679 7.424372 2.768304 4.368208 9 N 9.332339 12.626199 13.124638 8.971855 10.079663 10 C 7.265922 5.822994 6.011832 4.043504 2.083245 11 C 6.613484 3.981891 5.087151 3.769975 1.344630 12 C 4.100686 3.021039 5.802400 2.419352 1.447025 13 C 4.037414 2.884655 4.878998 1.403775 2.488236 14 C 2.848310 2.998511 5.890149 2.440861 3.845802 15 C 3.714693 3.811191 5.630282 2.952009 5.044948 16 C 1.733825 4.214543 7.178860 2.945920 4.277011 17 C 1.718225 6.317003 9.540892 4.990071 5.938277 18 C 2.539920 6.325420 8.794085 4.083105 5.337305 19 C 8.192212 11.531138 12.243626 7.957820 9.103102 20 C 3.986487 7.605647 9.487814 4.750397 6.026963 21 C 4.704462 8.681515 10.829597 6.064855 7.005390 22 C 6.078773 9.903391 11.621504 6.945307 7.901526 23 C 6.761460 10.171100 11.205079 6.743491 7.940440 24 C 6.293190 9.275665 9.914286 5.592177 7.091665 25 C 4.976302 7.962501 8.984203 4.462454 6.084901 26 C 5.265325 2.374410 3.622359 2.357763 2.979855 27 C 6.429335 3.622960 2.346721 2.644862 3.600120 28 C 7.599136 4.075525 1.344141 4.029190 4.601160 29 C 7.841972 3.614967 2.350915 4.942661 5.075085 30 C 6.922225 2.342440 3.607685 4.794664 4.653648 31 C 5.598992 1.355079 4.064865 3.684048 3.643606 32 H 8.063774 6.897883 6.643447 4.771141 3.124769 33 H 6.776419 3.357992 4.878426 4.247112 2.133570 34 H 4.135631 4.782899 5.735235 0.973767 3.224229 35 H 2.847933 2.275226 6.228607 3.356890 4.116376 36 H 2.454152 7.227578 10.619711 6.052871 6.864355 37 H 4.432093 8.687917 11.354346 6.569012 7.259806 38 H 6.777610 10.759644 12.662937 7.964495 8.744594 39 H 7.115999 9.719056 9.756858 5.777295 7.416602 40 H 4.915948 7.353732 7.987541 3.619121 5.599199 41 H 6.572100 4.511519 2.587565 2.245951 3.718946 42 H 8.875993 4.501296 2.595320 5.985933 6.037213 43 H 7.360929 2.554860 4.506132 5.764086 5.387431 44 H 4.139060 2.331033 6.141991 3.360057 2.075752 45 H 3.544057 3.865057 6.738943 2.712462 2.044576 46 H 4.206402 4.653498 5.515296 2.612701 5.166264 47 H 3.462873 4.387595 6.607801 3.936897 5.954429 48 H 4.609982 3.477701 4.912263 3.345678 5.238668 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460668 6.420856 0.000000 9 N 9.098191 11.190876 7.608166 0.000000 10 C 1.319964 1.359455 5.745723 9.879882 0.000000 11 C 2.203667 1.320929 5.642814 11.254174 2.087687 12 C 2.436555 3.601574 3.343082 9.943931 3.473457 13 C 3.301869 4.373615 2.956300 9.953659 4.272478 14 C 4.628109 5.867189 2.475082 10.021739 5.724278 15 C 5.746997 6.876265 3.184931 10.363406 6.758713 16 C 4.749354 6.432399 1.302630 8.868549 6.008221 17 C 6.074790 8.068317 2.305013 7.743487 7.393097 18 C 5.268227 7.375048 1.379634 6.845310 6.574077 19 C 8.189178 10.338130 6.482618 1.142774 9.055391 20 C 5.629473 7.857826 2.463371 5.370645 6.857332 21 C 6.524298 8.777108 3.727565 4.814338 7.714837 22 C 7.229582 9.484856 4.872034 3.492326 8.313065 23 C 7.144129 9.356090 5.080154 2.578025 8.130674 24 C 6.333902 8.496110 4.246770 3.493768 7.316889 25 C 5.524039 7.706910 2.867215 4.815956 6.638712 26 C 4.001425 4.279397 4.422013 11.297137 4.597107 27 C 4.345072 4.332740 5.189966 11.475126 4.674611 28 C 5.409404 4.867132 6.541104 12.790869 5.490172 29 C 6.102613 5.330237 7.210417 13.873288 6.169518 30 C 5.863965 5.283160 6.682696 13.735666 6.110845 31 C 4.881758 4.777019 5.351626 12.512675 5.373740 32 H 2.099047 2.151112 6.377551 9.594758 1.080750 33 H 3.231788 2.148229 6.119677 12.192790 3.147345 34 H 3.249881 4.993530 1.934717 8.116492 4.367898 35 H 5.105233 6.104603 3.316421 10.914523 6.142043 36 H 6.946709 8.967273 3.347716 7.701841 8.254353 37 H 6.897913 9.107365 4.067749 5.618548 8.115324 38 H 8.053836 10.293955 5.829483 3.476636 9.108203 39 H 6.587578 8.633582 4.886487 3.479283 7.445917 40 H 5.126002 7.193075 2.522490 5.630380 6.210575 41 H 4.135941 4.405092 4.940750 10.676262 4.477144 42 H 7.039490 6.038270 8.285222 14.876573 6.978701 43 H 6.662329 5.963315 7.440836 14.643783 6.885025 44 H 3.261009 3.971270 4.037189 10.857805 4.124701 45 H 2.517628 4.194937 2.733032 9.095457 3.752333 46 H 5.641544 6.901888 3.005942 9.642126 6.636533 47 H 6.653629 7.873996 3.488771 10.563233 7.729173 48 H 6.076698 6.861441 4.187328 11.320728 6.940111 11 12 13 14 15 11 C 0.000000 12 C 2.523328 0.000000 13 C 3.343308 1.553618 0.000000 14 C 4.761038 2.549634 1.563921 0.000000 15 C 5.837705 3.921452 2.560087 1.535513 0.000000 16 C 5.441828 2.968100 2.521637 1.506455 2.487507 17 C 7.222066 4.777190 4.812151 3.917083 4.682976 18 C 6.663444 4.354779 4.257749 3.669421 4.361002 19 C 10.314808 8.889089 8.890801 8.910888 9.281265 20 C 7.363006 5.316723 5.262537 4.932165 5.497612 21 C 8.341677 6.344008 6.497623 6.139605 6.788082 22 C 9.209011 7.413933 7.559040 7.335966 7.904224 23 C 9.201254 7.600937 7.589425 7.529580 7.946502 24 C 8.323204 6.769772 6.566729 6.589190 6.884630 25 C 7.360070 5.583601 5.318174 5.229420 5.573477 26 C 3.218407 2.512351 1.526226 2.537894 3.003761 27 C 3.600944 3.567711 2.532871 3.628607 3.681495 28 C 4.235532 4.702648 3.806356 4.778484 4.684583 29 C 4.543216 5.064023 4.350700 5.133253 5.126449 30 C 4.240569 4.383081 3.849028 4.427532 4.660152 31 C 3.582858 3.107621 2.563058 3.125148 3.626414 32 H 3.131151 4.459864 5.200732 6.633152 7.612911 33 H 1.080501 2.856324 3.534220 4.814523 5.836381 34 H 4.356112 2.649629 1.924378 2.494265 3.084384 35 H 4.877818 2.750846 2.166455 1.092252 2.154865 36 H 8.147441 5.735846 5.871343 4.953675 5.682423 37 H 8.589461 6.499285 6.789965 6.306384 7.066577 38 H 10.042857 8.270246 8.517774 8.266167 8.884006 39 H 8.567649 7.228114 6.908452 7.063909 7.223335 40 H 6.816856 5.110028 4.609361 4.606347 4.796853 41 H 3.901992 3.807099 2.724639 3.870349 3.831952 42 H 5.367117 6.108614 5.433541 6.184987 6.094410 43 H 4.898371 5.065968 4.698261 5.102137 5.373579 44 H 2.737838 1.090467 2.189996 2.810311 4.228620 45 H 3.309955 1.090366 2.180621 2.759931 4.196954 46 H 6.016534 4.219007 2.780270 2.168971 1.091976 47 H 6.795717 4.716199 3.511158 2.172071 1.092418 48 H 5.800523 4.242708 2.824632 2.173873 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431551 0.000000 18 C 2.226638 1.365999 0.000000 19 C 7.735249 6.613944 5.702540 0.000000 20 C 3.596592 2.537688 1.474752 4.227872 0.000000 21 C 4.717967 3.033822 2.503679 3.719415 1.400193 22 C 5.973693 4.410974 3.775575 2.453391 2.420914 23 C 6.316905 5.203284 4.267298 1.435251 2.792622 24 C 5.537744 4.940196 3.764833 2.454034 2.420881 25 C 4.154902 3.757799 2.486925 3.720394 1.399736 26 C 3.866730 6.244192 5.750264 10.262847 6.751853 27 C 4.882388 7.242667 6.557953 10.505531 7.368323 28 C 6.138045 8.536136 7.911891 11.842144 8.749953 29 C 6.585346 8.991411 8.552842 12.885637 9.541970 30 C 5.873753 8.213446 7.955803 12.697438 9.081076 31 C 4.527398 6.847855 6.598450 11.453503 7.747931 32 H 6.802517 8.008923 7.101621 8.864376 7.175322 33 H 5.699541 7.615066 7.192445 11.222885 8.044210 34 H 2.460616 4.203958 3.183626 7.075202 3.778490 35 H 2.119943 4.266550 4.328770 9.790461 5.698847 36 H 3.489985 1.079743 2.208614 6.611305 2.940033 37 H 4.824662 2.751276 2.729291 4.584467 2.161033 38 H 6.860957 5.076311 4.648968 2.674539 3.403875 39 H 6.178876 5.877064 4.633531 2.675687 3.403906 40 H 3.776533 4.024763 2.686407 4.593938 2.150676 41 H 4.904435 7.146050 6.287350 9.749143 6.910951 42 H 7.650577 10.059138 9.630732 13.904755 10.614016 43 H 6.517032 8.771568 8.654407 13.587858 9.854596 44 H 3.359635 5.101364 4.953585 9.786757 6.059913 45 H 2.577062 3.931655 3.507143 8.027711 4.420610 46 H 2.772037 4.806113 4.205128 8.596553 5.107086 47 H 2.697454 4.498717 4.417151 9.471535 5.613317 48 H 3.440247 5.715341 5.413809 10.254504 6.541137 21 22 23 24 25 21 C 0.000000 22 C 1.385491 0.000000 23 C 2.407700 1.399682 0.000000 24 C 2.788670 2.426216 1.399095 0.000000 25 C 2.414011 2.788907 2.407851 1.386108 0.000000 26 C 8.012030 9.048566 9.001670 7.904231 6.700952 27 C 8.687159 9.589897 9.344095 8.134000 7.057344 28 C 10.070304 10.973404 10.705150 9.475166 8.422822 29 C 10.824535 11.827183 11.685986 10.511849 9.378227 30 C 10.298210 11.401035 11.422361 10.342576 9.119691 31 C 8.941331 10.068304 10.149494 9.120168 7.865007 32 H 7.943759 8.373412 8.084612 7.323479 6.837893 33 H 9.051383 10.006049 10.057053 9.161493 8.115324 34 H 5.101279 5.986255 5.822193 4.708152 3.525803 35 H 6.794450 8.062377 8.386127 7.533644 6.161086 36 H 2.940045 4.260107 5.272676 5.282806 4.283077 37 H 1.084437 2.133261 3.385703 3.872865 3.401632 38 H 2.147071 1.083881 2.157139 3.407849 3.872762 39 H 3.872641 3.407986 2.156588 1.083979 2.147723 40 H 3.395270 3.872428 3.390984 2.142534 1.083536 41 H 8.248630 9.036611 8.658829 7.395738 6.420719 42 H 11.902618 12.894250 12.725181 11.531482 10.419729 43 H 11.024408 12.179342 12.284235 11.251129 9.995666 44 H 7.004246 8.154700 8.468677 7.709770 6.485189 45 H 5.347220 6.433164 6.722239 6.014093 4.839657 46 H 6.464056 7.452044 7.324943 6.167104 4.935628 47 H 6.815150 7.973660 8.120458 7.151259 5.835262 48 H 7.845654 8.948581 8.942530 7.830237 6.547764 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824878 2.428752 1.385025 0.000000 30 C 2.442891 2.786027 2.381062 1.390394 0.000000 31 C 1.394830 2.378992 2.720758 2.393894 1.384244 32 H 5.568778 5.505625 6.288827 7.057674 7.108168 33 H 3.043041 3.527777 3.903491 3.892412 3.447862 34 H 3.197020 3.608740 4.993241 5.876826 5.635283 35 H 2.757360 4.038675 4.997211 5.054012 4.098218 36 H 7.297846 8.317876 9.606215 10.030987 9.208498 37 H 8.313161 9.128714 10.497275 11.137054 10.486504 38 H 10.022098 10.608293 11.992675 12.816217 12.344232 39 H 8.128777 8.174028 9.462490 10.592301 10.564734 40 H 5.891632 6.132901 7.477241 8.482214 8.315081 41 H 2.145782 1.081630 2.146197 3.402921 3.867553 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409950 3.868942 3.377688 2.162441 1.083413 44 H 2.749444 3.989291 4.924340 4.982825 4.054443 45 H 3.461333 4.470390 5.691187 6.121332 5.429635 46 H 3.331740 3.676836 4.769706 5.475955 5.248975 47 H 4.010696 4.742206 5.666314 5.990446 5.427294 48 H 2.668933 3.204548 3.955859 4.271270 3.877413 31 32 33 34 35 31 C 0.000000 32 H 6.411810 0.000000 33 H 2.987305 4.162025 0.000000 34 H 4.435265 5.003335 4.922429 0.000000 35 H 2.822824 7.125106 4.725454 3.495840 0.000000 36 H 7.845380 8.822848 8.545919 5.244002 5.211563 37 H 9.107749 8.411789 9.232885 5.634708 6.808251 38 H 10.996902 9.126770 10.844004 7.008797 8.930029 39 H 9.418594 7.360300 9.432442 4.990653 8.070655 40 H 7.118129 6.474683 7.532470 2.743404 5.621118 41 H 3.366897 5.163394 4.106002 3.168288 4.521210 42 H 3.386790 7.818382 4.654759 6.930103 6.061439 43 H 2.135445 7.901322 3.969652 6.556915 4.570961 44 H 2.817719 5.160195 2.702896 3.630716 2.565699 45 H 4.112249 4.600799 3.799615 2.536191 3.067790 46 H 4.259437 7.383113 6.172043 2.656140 3.061284 47 H 4.434545 8.582290 6.759760 3.898355 2.513952 48 H 3.078649 7.835084 5.638985 3.749870 2.474063 36 37 38 39 40 36 H 0.000000 37 H 2.330467 0.000000 38 H 4.724258 2.457663 0.000000 39 H 6.294060 4.956797 4.302591 0.000000 40 H 4.750362 4.297706 4.956290 2.472432 0.000000 41 H 8.221900 8.801614 10.077326 7.332987 5.450926 42 H 11.094783 12.220108 13.887795 11.571288 9.504201 43 H 9.717448 11.128860 13.090645 11.525926 9.233092 44 H 5.992283 7.013742 8.954895 8.229652 6.060500 45 H 4.837990 5.459176 7.249389 6.584111 4.541154 46 H 5.816607 6.899935 8.478226 6.390235 4.051069 47 H 5.389987 7.002666 8.905874 7.565199 5.168710 48 H 6.712613 8.126073 9.938623 8.092829 5.706821 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950549 2.519192 0.000000 44 H 4.472075 5.979729 4.534243 0.000000 45 H 4.540035 7.176527 6.085348 1.772342 0.000000 46 H 3.515948 6.435940 6.083842 4.762126 4.409194 47 H 4.910598 6.910034 6.008317 4.910368 4.851249 48 H 3.562155 5.172613 4.576231 4.425089 4.754848 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774334 1.771384 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321786 0.0730475 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 3127.1095330387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0670721896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000466 0.000268 -0.000401 Rot= 1.000000 -0.000002 0.000016 0.000014 Ang= 0.00 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= 40252707. 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 3638 3613. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3636 3479. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390292 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001349 0.000045506 -0.000020026 2 9 0.000001121 0.000003084 -0.000000151 3 9 0.000000893 -0.000000385 -0.000001933 4 8 -0.000003833 -0.000004164 -0.000008948 5 7 0.000017528 -0.000024585 -0.000025304 6 7 -0.000002881 0.000005672 0.000004830 7 7 0.000002975 0.000001944 0.000001956 8 7 -0.000003286 0.000028902 0.000005693 9 7 0.029603632 -0.017255436 0.026611653 10 6 0.000000999 0.000000799 0.000000417 11 6 -0.000005385 0.000008821 0.000012003 12 6 -0.000001912 0.000011721 0.000008482 13 6 -0.000004613 0.000019507 0.000008239 14 6 0.000003397 0.000027470 0.000008662 15 6 0.000011993 0.000005017 -0.000001431 16 6 -0.000033773 -0.000030206 -0.000021871 17 6 0.000013614 -0.000023228 -0.000008241 18 6 -0.000022450 0.000007482 0.000010185 19 6 -0.029025291 0.016915440 -0.026095629 20 6 0.000060399 -0.000039110 0.000053601 21 6 -0.000044736 0.000074603 -0.000130744 22 6 0.000363644 -0.000156268 -0.000173401 23 6 -0.000666109 0.000386413 -0.000604944 24 6 -0.000084868 -0.000001556 0.000424963 25 6 -0.000141459 0.000035209 -0.000041854 26 6 -0.000009675 -0.000025241 -0.000008093 27 6 0.000006091 0.000013990 0.000004016 28 6 -0.000001612 0.000003433 0.000001967 29 6 -0.000000406 -0.000000297 -0.000000495 30 6 0.000002356 0.000007091 0.000003206 31 6 -0.000004509 -0.000005867 -0.000001683 32 1 0.000002087 -0.000002296 -0.000000922 33 1 0.000003734 -0.000005226 -0.000004242 34 1 -0.000004909 -0.000003753 0.000010320 35 1 -0.000010139 -0.000013339 -0.000001450 36 1 0.000002625 -0.000011448 -0.000005387 37 1 -0.000017220 0.000008313 -0.000012742 38 1 0.000000818 -0.000001083 0.000012670 39 1 0.000007747 -0.000014542 -0.000005181 40 1 -0.000015614 0.000004643 -0.000013055 41 1 -0.000000732 0.000000523 0.000000479 42 1 0.000000226 0.000002680 0.000000928 43 1 -0.000001101 0.000000018 0.000000226 44 1 -0.000000417 0.000000535 0.000004594 45 1 0.000003471 -0.000003588 -0.000000626 46 1 -0.000001392 0.000000586 0.000000109 47 1 -0.000001651 0.000002057 0.000001212 48 1 -0.000000727 0.000000162 -0.000002060 ------------------------------------------------------------------- Cartesian Forces: Max 0.029603632 RMS 0.005064371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043385546 RMS 0.002691396 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312154 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27643 R2 3.24698 0.00004 0.00000 0.00004 0.00004 3.24702 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84015 0.00001 0.00000 0.00001 0.00001 1.84017 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46161 0.00002 0.00000 0.00002 0.00002 2.46163 R14 2.60713 0.00001 0.00000 0.00001 0.00001 2.60715 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06068 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95538 -0.00001 0.00000 -0.00001 -0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00006 0.00000 0.00007 0.00007 2.78695 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64598 -0.00012 0.00000 -0.00013 -0.00013 2.64585 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61820 0.00015 0.00000 0.00017 0.00017 2.61837 R36 2.04929 0.00001 0.00000 0.00002 0.00002 2.04930 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64391 -0.00030 0.00000 -0.00035 -0.00035 2.64356 R40 2.61937 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04759 0.00001 0.00000 0.00001 0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86181 -0.00001 0.00000 -0.00001 -0.00001 1.86180 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95814 0.00002 0.00000 0.00003 0.00003 1.95817 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90184 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85920 0.00000 0.00000 0.00000 0.00000 1.85920 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A22 1.92948 -0.00001 0.00000 -0.00001 -0.00001 1.92948 A23 1.86904 0.00000 0.00000 0.00000 0.00000 1.86904 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90796 0.00000 0.00000 0.00000 0.00000 1.90795 A26 1.92722 0.00001 0.00000 0.00001 0.00001 1.92723 A27 1.94384 0.00000 0.00000 0.00000 0.00000 1.94384 A28 1.92706 -0.00001 0.00000 -0.00002 -0.00002 1.92704 A29 1.88463 0.00001 0.00000 0.00001 0.00001 1.88464 A30 1.91485 0.00001 0.00000 0.00001 0.00001 1.91486 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90258 A32 1.88969 0.00000 0.00000 0.00000 0.00000 1.88969 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14497 0.00001 0.00000 0.00002 0.00002 2.14499 A41 2.15352 -0.00001 0.00000 -0.00001 -0.00001 2.15351 A42 1.92609 0.00002 0.00000 0.00002 0.00002 1.92611 A43 2.10986 0.00000 0.00000 -0.00001 -0.00001 2.10986 A44 2.24702 -0.00001 0.00000 -0.00001 -0.00001 2.24701 A45 1.99278 -0.00003 0.00000 -0.00003 -0.00003 1.99275 A46 2.08176 0.00001 0.00000 0.00001 0.00001 2.08177 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20862 A48 2.11353 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09059 0.00004 0.00000 0.00005 0.00005 2.09064 A50 2.07907 -0.00009 0.00000 -0.00010 -0.00010 2.07897 A51 2.10656 -0.00001 0.00000 -0.00001 -0.00001 2.10655 A52 2.10015 -0.00001 0.00000 -0.00002 -0.00002 2.10013 A53 2.07633 0.00003 0.00000 0.00003 0.00003 2.07636 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09348 0.00003 0.00000 0.00003 0.00003 2.09351 A59 2.09784 -0.00007 0.00000 -0.00008 -0.00008 2.09775 A60 2.08836 0.00009 0.00000 0.00011 0.00011 2.08847 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10632 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A64 2.08507 -0.00001 0.00000 -0.00001 -0.00001 2.08505 A65 2.09179 0.00002 0.00000 0.00003 0.00003 2.09181 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14104 0.00002 0.00000 0.00002 0.00002 3.14105 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14235 D1 0.00033 0.00000 0.00000 0.00000 0.00000 0.00032 D2 3.12679 0.00001 0.00000 0.00001 0.00001 3.12681 D3 0.00790 0.00000 0.00000 0.00000 0.00000 0.00791 D4 -3.11339 0.00001 0.00000 0.00001 0.00001 -3.11338 D5 1.25109 0.00000 0.00000 0.00000 0.00000 1.25109 D6 -0.86319 0.00000 0.00000 0.00000 0.00000 -0.86318 D7 -2.96348 0.00000 0.00000 0.00000 0.00000 -2.96348 D8 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D9 3.08515 0.00001 0.00000 0.00001 0.00001 3.08515 D10 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D11 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D12 -3.07967 -0.00001 0.00000 -0.00001 -0.00001 -3.07967 D13 0.06888 -0.00001 0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 -1.09884 D33 3.07078 0.00000 0.00000 0.00000 0.00000 3.07078 D34 -1.08958 0.00000 0.00000 0.00000 0.00000 -1.08959 D35 1.02641 0.00000 0.00000 0.00000 0.00000 1.02641 D36 -1.11715 0.00000 0.00000 0.00000 0.00000 -1.11715 D37 1.00567 0.00000 0.00000 0.00000 0.00000 1.00567 D38 3.12167 0.00000 0.00000 0.00000 0.00000 3.12167 D39 -1.03991 0.00000 0.00000 0.00000 0.00000 -1.03991 D40 1.09200 0.00000 0.00000 0.00000 0.00000 1.09199 D41 -3.12829 0.00000 0.00000 0.00000 0.00000 -3.12829 D42 3.12958 0.00000 0.00000 0.00000 0.00000 3.12958 D43 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02170 D44 1.04121 0.00000 0.00000 0.00000 0.00000 1.04120 D45 1.02522 0.00000 0.00000 0.00000 0.00000 1.02522 D46 -3.12606 0.00000 0.00000 0.00000 0.00000 -3.12606 D47 -1.06316 0.00000 0.00000 0.00000 0.00000 -1.06316 D48 -0.02872 -0.00001 0.00000 -0.00002 -0.00002 -0.02873 D49 -3.13844 -0.00001 0.00000 -0.00001 -0.00001 -3.13845 D50 2.04400 -0.00001 0.00000 -0.00002 -0.00002 2.04398 D51 -1.06573 -0.00001 0.00000 -0.00001 -0.00001 -1.06573 D52 -2.13045 -0.00001 0.00000 -0.00001 -0.00001 -2.13047 D53 1.04301 0.00000 0.00000 0.00000 0.00000 1.04300 D54 1.00567 -0.00001 0.00000 -0.00001 -0.00001 1.00566 D55 3.10251 -0.00001 0.00000 -0.00001 -0.00001 3.10251 D56 -1.08950 -0.00001 0.00000 -0.00001 -0.00001 -1.08951 D57 -1.13328 0.00001 0.00000 0.00001 0.00001 -1.13327 D58 0.96357 0.00001 0.00000 0.00001 0.00001 0.96357 D59 3.05474 0.00001 0.00000 0.00001 0.00001 3.05475 D60 3.08336 0.00000 0.00000 0.00000 0.00000 3.08337 D61 -1.10298 0.00000 0.00000 0.00000 0.00000 -1.10298 D62 0.98819 0.00000 0.00000 0.00000 0.00000 0.98820 D63 2.37414 -0.00002 0.00000 -0.00003 -0.00003 2.37411 D64 -0.78404 -0.00001 0.00000 -0.00001 -0.00001 -0.78405 D65 -1.76017 -0.00003 0.00000 -0.00003 -0.00003 -1.76020 D66 1.36483 -0.00001 0.00000 -0.00001 -0.00001 1.36482 D67 0.31434 -0.00002 0.00000 -0.00003 -0.00003 0.31431 D68 -2.84384 -0.00001 0.00000 -0.00001 -0.00001 -2.84385 D69 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0.00000 0.00000 -3.11582 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00659 0.00000 0.00000 0.00000 0.00000 0.00658 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14100 0.00001 0.00000 0.00001 0.00001 3.14100 D94 0.00215 0.00001 0.00000 0.00001 0.00001 0.00216 D95 -0.00440 0.00000 0.00000 0.00000 0.00000 -0.00440 D96 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D97 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13887 0.00000 0.00000 0.00000 0.00000 3.13887 D100 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D101 -3.10977 0.00001 0.00000 0.00001 0.00001 -3.10976 D102 0.02589 0.00001 0.00000 0.00001 0.00001 0.02590 D103 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D104 3.13733 0.00000 0.00000 0.00000 0.00000 3.13733 D105 -0.02256 -0.00001 0.00000 -0.00001 -0.00001 -0.02257 D106 3.10859 -0.00001 0.00000 -0.00001 -0.00001 3.10858 D107 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D108 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D109 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13580 0.00000 0.00000 0.00000 0.00000 -3.13580 D113 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00035 0.00000 0.00000 0.00000 0.00000 0.00036 D121 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00836 0.00000 0.00000 0.00000 0.00000 -0.00837 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043386 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032987 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.078924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994610 7.922264 6.672970 2 9 0 -2.010580 10.815177 2.838643 3 9 0 2.400528 9.471846 -0.009217 4 8 0 1.072114 8.392484 4.462957 5 7 0 1.122112 11.162873 5.087101 6 7 0 2.149397 10.896893 5.925236 7 7 0 2.716511 12.532106 4.469518 8 7 0 -0.510922 7.360583 6.485920 9 7 0 3.796157 4.287715 11.990323 10 6 0 3.076556 11.742604 5.516022 11 6 0 1.480792 12.132858 4.227738 12 6 0 -0.103002 10.394870 5.143261 13 6 0 -0.065211 9.168713 4.189934 14 6 0 -1.365876 8.319245 4.370252 15 6 0 -1.375454 7.104307 3.431300 16 6 0 -1.498866 7.858770 5.798426 17 6 0 -2.210723 7.232235 8.037433 18 6 0 -0.891273 7.007743 7.764297 19 6 0 2.998590 4.752856 11.272942 20 6 0 0.109878 6.432335 8.681686 21 6 0 -0.115045 6.389647 10.062965 22 6 0 0.826379 5.836806 10.916151 23 6 0 2.018379 5.323402 10.392549 24 6 0 2.258928 5.368837 9.015224 25 6 0 1.308128 5.920379 8.170643 26 6 0 0.058435 9.653790 2.748136 27 6 0 1.181894 9.326722 1.991027 28 6 0 1.304675 9.802137 0.695577 29 6 0 0.343470 10.604391 0.103319 30 6 0 -0.783046 10.936971 0.847326 31 6 0 -0.904075 10.460622 2.141380 32 1 0 4.044800 11.796247 5.993146 33 1 0 0.819021 12.512319 3.462525 34 1 0 0.912375 7.953727 5.317481 35 1 0 -2.220635 8.957320 4.135176 36 1 0 -2.759745 7.016775 8.941862 37 1 0 -1.024054 6.806051 10.482884 38 1 0 0.646646 5.809115 11.984676 39 1 0 3.183735 4.971826 8.612555 40 1 0 1.488660 5.951801 7.102708 41 1 0 1.956032 8.706519 2.422284 42 1 0 0.474444 10.958882 -0.911779 43 1 0 -1.566944 11.561427 0.435813 44 1 0 -0.941680 11.046928 4.897174 45 1 0 -0.211646 10.059305 6.175003 46 1 0 -0.495133 6.483637 3.610790 47 1 0 -2.271165 6.501786 3.598774 48 1 0 -1.368311 7.427162 2.387850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902992 0.000000 3 F 8.726990 5.419660 0.000000 4 O 4.652259 4.243918 4.788533 0.000000 5 N 5.473932 3.871720 5.519636 2.840266 0.000000 6 N 5.989018 5.180651 6.108318 3.093681 1.352231 7 N 7.663077 5.287059 5.433609 4.454274 2.190506 8 N 2.553268 5.242692 7.424337 2.768249 4.368169 9 N 9.359418 12.652241 13.145796 8.996154 10.103108 10 C 7.265851 5.823010 6.011791 4.043519 2.083246 11 C 6.613433 3.981903 5.087110 3.769980 1.344629 12 C 4.100633 3.021056 5.802385 2.419352 1.447027 13 C 4.037386 2.884665 4.878999 1.403774 2.488237 14 C 2.848312 2.998524 5.890165 2.440851 3.845800 15 C 3.714720 3.811192 5.630315 2.952000 5.044946 16 C 1.733814 4.214559 7.178858 2.945889 4.276985 17 C 1.718248 6.317036 9.540863 4.989998 5.938195 18 C 2.539954 6.325462 8.794048 4.083043 5.337246 19 C 8.192883 11.531735 12.243923 7.958272 9.103522 20 C 3.986562 7.605708 9.487755 4.750343 6.026910 21 C 4.704559 8.681543 10.829446 6.064717 7.005245 22 C 6.078953 9.903467 11.621322 6.945185 7.901409 23 C 6.761613 10.171214 11.205015 6.743497 7.940434 24 C 6.293314 9.275854 9.914397 5.592326 7.091781 25 C 4.976356 7.962606 8.984229 4.462504 6.084947 26 C 5.265320 2.374412 3.622361 2.357764 2.979849 27 C 6.429329 3.622960 2.346723 2.644860 3.600097 28 C 7.599145 4.075524 1.344143 4.029188 4.601132 29 C 7.841996 3.614966 2.350916 4.942661 5.075064 30 C 6.922255 2.342438 3.607686 4.794666 4.653638 31 C 5.599010 1.355079 4.064867 3.684051 3.643605 32 H 8.063697 6.897900 6.643405 4.771158 3.124770 33 H 6.776381 3.358000 4.878384 4.247112 2.133568 34 H 4.135562 4.782907 5.735242 0.973774 3.224234 35 H 2.847943 2.275248 6.228634 3.356885 4.116380 36 H 2.454168 7.227613 10.619680 6.052793 6.864264 37 H 4.432208 8.687966 11.354224 6.568882 7.259642 38 H 6.777784 10.759713 12.662747 7.964363 8.744446 39 H 7.116110 9.719245 9.756975 5.777457 7.416750 40 H 4.916005 7.353867 7.987597 3.619217 5.599313 41 H 6.572080 4.511519 2.587567 2.245946 3.718918 42 H 8.876024 4.501295 2.595321 5.985932 6.037188 43 H 7.360970 2.554857 4.506132 5.764088 5.387425 44 H 4.139022 2.331053 6.141979 3.360057 2.075754 45 H 3.543982 3.865075 6.738927 2.712459 2.044579 46 H 4.206421 4.653496 5.515315 2.612690 5.166258 47 H 3.462919 4.387601 6.607842 3.936885 5.954425 48 H 4.610014 3.477696 4.912312 3.345682 5.238673 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460623 6.420814 0.000000 9 N 9.120216 11.211518 7.634913 0.000000 10 C 1.319965 1.359455 5.745678 9.899988 0.000000 11 C 2.203665 1.320930 5.642776 11.276742 2.087687 12 C 2.436558 3.601577 3.343057 9.969104 3.473461 13 C 3.301874 4.373621 2.956272 9.978997 4.272486 14 C 4.628109 5.867191 2.475081 10.048149 5.724280 15 C 5.747000 6.876270 3.184933 10.389207 6.758718 16 C 4.749326 6.432376 1.302640 8.895465 6.008195 17 C 6.074681 8.068227 2.304992 7.770338 7.392987 18 C 5.268141 7.374975 1.379642 6.872398 6.573988 19 C 8.189522 10.338417 6.483247 1.169233 9.055649 20 C 5.629381 7.857741 2.463418 5.397696 6.857227 21 C 6.524091 8.776910 3.727558 4.840488 7.714606 22 C 7.229391 9.484657 4.872086 3.517543 8.312830 23 C 7.144078 9.356019 5.080278 2.605000 8.130585 24 C 6.333990 8.496191 4.246940 3.518965 7.316956 25 C 5.524064 7.706933 2.867302 4.842090 6.638724 26 C 4.001424 4.279396 4.421990 11.321809 4.597107 27 C 4.345054 4.332719 5.189931 11.498342 4.674593 28 C 5.409379 4.867098 6.541074 12.813572 5.490143 29 C 6.102593 5.330207 7.210400 13.896845 6.169493 30 C 5.863957 5.283146 6.682690 13.760381 6.110835 31 C 4.881760 4.777019 5.351620 12.537888 5.373743 32 H 2.099048 2.151112 6.377503 9.612805 1.080750 33 H 3.231786 2.148230 6.119644 12.216005 3.147344 34 H 3.249895 4.993547 1.934643 8.141417 4.367917 35 H 5.105237 6.104612 3.316426 10.941222 6.142050 36 H 6.946584 8.967168 3.347695 7.727919 8.254226 37 H 6.897676 9.107146 4.067743 5.643476 8.115065 38 H 8.053606 10.293714 5.829523 3.497729 9.107922 39 H 6.587713 8.633707 4.886638 3.500340 7.446035 40 H 5.126105 7.193172 2.522583 5.655307 6.210668 41 H 4.135916 4.405067 4.940702 10.698563 4.477120 42 H 7.039465 6.038233 8.285206 14.899747 6.978670 43 H 6.662324 5.963303 7.440838 14.668894 6.885017 44 H 3.261009 3.971273 4.037178 10.883328 4.124702 45 H 2.517630 4.194940 2.733009 9.120948 3.752336 46 H 5.641545 6.901888 3.005937 9.667151 6.636536 47 H 6.653628 7.873999 3.488781 10.589268 7.729175 48 H 6.076710 6.861455 4.187329 11.346160 6.940126 11 12 13 14 15 11 C 0.000000 12 C 2.523329 0.000000 13 C 3.343309 1.553616 0.000000 14 C 4.761037 2.549630 1.563918 0.000000 15 C 5.837704 3.921448 2.560085 1.535513 0.000000 16 C 5.441806 2.968077 2.521619 1.506454 2.487515 17 C 7.221992 4.777131 4.812111 3.917087 4.683001 18 C 6.663389 4.354748 4.257727 3.669445 4.361034 19 C 10.315185 8.889611 8.891326 8.911499 9.281860 20 C 7.362949 5.316714 5.262533 4.932215 5.497664 21 C 8.341525 6.343929 6.497552 6.139618 6.788104 22 C 9.208876 7.413903 7.559004 7.336026 7.904279 23 C 9.201227 7.600991 7.589480 7.529696 7.946617 24 C 8.323311 6.769920 6.566895 6.589376 6.884824 25 C 7.360110 5.583673 5.318250 5.229515 5.573569 26 C 3.218401 2.512347 1.526227 2.537899 3.003767 27 C 3.600919 3.567699 2.532869 3.628616 3.681514 28 C 4.235498 4.702636 3.806356 4.778499 4.684609 29 C 4.543187 5.064016 4.350702 5.133271 5.126475 30 C 4.240554 4.383080 3.849032 4.427549 4.660170 31 C 3.582856 3.107624 2.563063 3.125160 3.626423 32 H 3.131151 4.459868 5.200741 6.633155 7.612918 33 H 1.080501 2.856324 3.534217 4.814521 5.836377 34 H 4.356120 2.649627 1.924378 2.494248 3.084373 35 H 4.877825 2.750847 2.166457 1.092251 2.154862 36 H 8.147357 5.735780 5.871300 4.953677 5.682448 37 H 8.589295 6.499195 6.789902 6.306415 7.066631 38 H 10.042689 8.270192 8.517725 8.266223 8.884067 39 H 8.567790 7.228281 6.908625 7.064086 7.223509 40 H 6.816963 5.110155 4.609479 4.606461 4.796943 41 H 3.901964 3.807081 2.724634 3.870353 3.831970 42 H 5.367084 6.108605 5.433544 6.185007 6.094440 43 H 4.898360 5.065970 4.698266 5.102155 5.373596 44 H 2.737839 1.090468 2.189995 2.810310 4.228618 45 H 3.309956 1.090366 2.180619 2.759924 4.196948 46 H 6.016528 4.219002 2.780265 2.168971 1.091976 47 H 6.795716 4.716193 3.511153 2.172069 1.092418 48 H 5.800531 4.242710 2.824636 2.173876 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431551 0.000000 18 C 2.226671 1.365997 0.000000 19 C 7.735899 6.614588 5.703169 0.000000 20 C 3.596660 2.537734 1.474789 4.228464 0.000000 21 C 4.718006 3.033909 2.503687 3.719926 1.400123 22 C 5.973794 4.411149 3.775660 2.453721 2.420922 23 C 6.317046 5.203415 4.267411 1.435767 2.792698 24 C 5.537921 4.940254 3.764917 2.454348 2.420886 25 C 4.154996 3.757795 2.486935 3.720891 1.399666 26 C 3.866723 6.244170 5.750250 10.263332 6.751847 27 C 4.882380 7.242633 6.557921 10.505930 7.368284 28 C 6.138044 8.536116 7.911867 11.842518 8.749917 29 C 6.585353 8.991412 8.552839 12.886062 9.541960 30 C 5.873764 8.213462 7.955817 12.697933 9.081093 31 C 4.527404 6.847864 6.598464 11.454030 7.747954 32 H 6.802490 8.008800 7.101518 8.864545 7.175194 33 H 5.699521 7.615012 7.192405 11.223296 8.044173 34 H 2.460570 4.203859 3.183542 7.075689 3.778427 35 H 2.119944 4.266570 4.328807 9.791094 5.698912 36 H 3.489980 1.079741 2.208603 6.611934 2.940068 37 H 4.824709 2.751372 2.729290 4.584916 2.160967 38 H 6.861049 5.076471 4.649033 2.674674 3.403860 39 H 6.179039 5.877108 4.633594 2.675796 3.403889 40 H 3.776638 4.024755 2.686409 4.594367 2.150610 41 H 4.904419 7.145995 6.287295 9.749488 6.910883 42 H 7.650587 10.059145 9.630730 13.905160 10.614005 43 H 6.517048 8.771600 8.654435 13.588381 9.854630 44 H 3.359622 5.101331 4.953579 9.787312 6.059932 45 H 2.577033 3.931575 3.507104 8.028262 4.420605 46 H 2.772042 4.806123 4.205144 8.597108 5.107118 47 H 2.697465 4.498766 4.417202 9.472165 5.613393 48 H 3.440255 5.715368 5.413839 10.255076 6.541184 21 22 23 24 25 21 C 0.000000 22 C 1.385582 0.000000 23 C 2.407696 1.399503 0.000000 24 C 2.788469 2.425843 1.398911 0.000000 25 C 2.413817 2.788706 2.407842 1.386195 0.000000 26 C 8.011956 9.048512 9.001705 7.904390 6.701021 27 C 8.687038 9.589772 9.344080 8.134137 7.057390 28 C 10.070186 10.973275 10.705125 9.475298 8.422866 29 C 10.824456 11.827105 11.685992 10.511996 9.378286 30 C 10.298174 11.401016 11.422409 10.342740 9.119769 31 C 8.941303 10.068304 10.149559 9.120339 7.865091 32 H 7.943491 8.373121 8.084482 7.323517 6.837887 33 H 9.051264 10.005951 10.057048 9.161612 8.115372 34 H 5.101133 5.986139 5.822213 4.708308 3.525856 35 H 6.794493 8.062476 8.386258 7.533828 6.161183 36 H 2.940170 4.260332 5.272805 5.282817 4.283042 37 H 1.084445 2.133367 3.385677 3.872670 3.401462 38 H 2.147129 1.083889 2.156951 3.407483 3.872568 39 H 3.872447 3.407619 2.156394 1.083987 2.147776 40 H 3.395099 3.872232 3.390949 2.142633 1.083542 41 H 8.248470 9.036434 8.658781 7.395858 6.420747 42 H 11.902537 12.894163 12.725179 11.531624 10.419785 43 H 11.024399 12.179358 12.284303 11.251300 9.995752 44 H 7.004212 8.154722 8.468757 7.709925 6.485271 45 H 5.347146 6.433155 6.722312 6.014240 4.839732 46 H 6.464044 7.452052 7.325035 6.167296 4.935714 47 H 6.815217 7.973768 8.120601 7.151450 5.835354 48 H 7.845667 8.948620 8.942632 7.830431 6.547855 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381062 1.390394 0.000000 31 C 1.394831 2.378992 2.720758 2.393895 1.384245 32 H 5.568781 5.505610 6.288799 7.057650 7.108158 33 H 3.043029 3.527749 3.903453 3.892378 3.447841 34 H 3.197024 3.608746 4.993247 5.876832 5.635289 35 H 2.757374 4.038692 4.997236 5.054043 4.098248 36 H 7.297823 8.317840 9.606194 10.030991 9.208517 37 H 8.313106 9.128615 10.497185 11.137005 10.486494 38 H 10.022035 10.608160 11.992539 12.816131 12.344209 39 H 8.128942 8.174174 9.462628 10.592450 10.564899 40 H 5.891738 6.132983 7.477318 8.482305 8.315190 41 H 2.145781 1.081630 2.146198 3.402921 3.867552 42 H 3.907851 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868941 3.377687 2.162441 1.083413 44 H 2.749441 3.989281 4.924331 4.982820 4.054445 45 H 3.461330 4.470378 5.691175 6.121325 5.429635 46 H 3.331739 3.676844 4.769719 5.475968 5.248982 47 H 4.010705 4.742228 5.666349 5.990483 5.427323 48 H 2.668948 3.204581 3.955901 4.271307 3.877436 31 32 33 34 35 31 C 0.000000 32 H 6.411813 0.000000 33 H 2.987297 4.162025 0.000000 34 H 4.435271 5.003356 4.922432 0.000000 35 H 2.822848 7.125113 4.725461 3.495826 0.000000 36 H 7.845390 8.822704 8.545858 5.243899 5.211582 37 H 9.107742 8.411485 9.232760 5.634563 6.808316 38 H 10.996896 9.126425 10.843879 7.008670 8.930126 39 H 9.418767 7.360398 9.432588 4.990824 8.070830 40 H 7.118246 6.474761 7.532579 2.743510 5.621233 41 H 3.366897 5.163374 4.105973 3.168293 4.521222 42 H 3.386791 7.818350 4.654722 6.930109 6.061473 43 H 2.135446 7.901314 3.969637 6.556920 4.570992 44 H 2.817724 5.160196 2.702898 3.630712 2.565702 45 H 4.112253 4.600801 3.799616 2.536184 3.067785 46 H 4.259438 7.383118 6.172033 2.656132 3.061282 47 H 4.434559 8.582293 6.759757 3.898334 2.513946 48 H 3.078659 7.835102 5.638986 3.749871 2.474063 36 37 38 39 40 36 H 0.000000 37 H 2.330617 0.000000 38 H 4.724474 2.457743 0.000000 39 H 6.294061 4.956611 4.302216 0.000000 40 H 4.750326 4.297564 4.956102 2.472502 0.000000 41 H 8.221841 8.801475 10.077141 7.333120 5.450989 42 H 11.094792 12.220059 13.887703 11.571431 9.504288 43 H 9.717485 11.128880 13.090657 11.526097 9.233207 44 H 5.992244 7.013699 8.954895 8.229822 6.060631 45 H 4.837903 5.459076 7.249350 6.584278 4.541285 46 H 5.816617 6.899955 8.478243 6.390407 4.051145 47 H 5.390038 7.002773 8.905996 7.565363 5.168783 48 H 6.712643 8.126122 9.938671 8.093006 5.706913 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950548 2.519192 0.000000 44 H 4.472061 5.979723 4.534248 0.000000 45 H 4.540017 7.176519 6.085352 1.772342 0.000000 46 H 3.515958 6.435955 6.083848 4.762123 4.409190 47 H 4.910618 6.910077 6.008345 4.910365 4.851239 48 H 3.562189 5.172653 4.576248 4.425090 4.754848 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774334 1.771385 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320319 0.0729957 0.0654958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2313606365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1889098328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000600 -0.000232 0.000350 Rot= 1.000000 0.000000 -0.000015 -0.000017 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3629. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3662 3550. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3629. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3651 3544. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438251 A.U. after 11 cycles NFock= 11 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 0.000010306 0.000020453 0.000025501 2 9 0.000000564 0.000001582 0.000002034 3 9 -0.000002155 0.000000320 0.000000400 4 8 -0.000008169 -0.000010831 0.000001350 5 7 0.000015059 -0.000026400 -0.000024449 6 7 -0.000001896 0.000004105 0.000006471 7 7 -0.000000468 0.000000285 0.000001776 8 7 0.000009468 0.000012618 0.000007316 9 7 -0.015241418 0.008880562 -0.013704849 10 6 0.000000847 -0.000000115 0.000001319 11 6 -0.000004045 0.000011766 0.000009568 12 6 0.000000994 0.000014435 0.000007919 13 6 0.000000145 0.000025425 0.000006356 14 6 0.000002501 0.000031580 0.000004937 15 6 0.000010651 -0.000000731 0.000001520 16 6 0.000003210 -0.000043149 -0.000009061 17 6 -0.000014954 -0.000011981 -0.000003445 18 6 0.000015011 0.000008651 -0.000003025 19 6 0.014944836 -0.008710773 0.013434521 20 6 -0.000036196 0.000008097 -0.000027980 21 6 0.000043571 0.000004297 0.000072607 22 6 -0.000185242 0.000078998 0.000088397 23 6 0.000341004 -0.000202867 0.000309555 24 6 0.000048823 0.000010192 -0.000219066 25 6 0.000054518 -0.000059182 0.000015313 26 6 -0.000012073 -0.000025792 -0.000010322 27 6 0.000006770 0.000012871 0.000005136 28 6 0.000001715 0.000002470 0.000000424 29 6 -0.000001521 0.000000073 0.000000160 30 6 0.000003213 0.000006612 0.000002929 31 6 -0.000004146 -0.000005590 -0.000002155 32 1 0.000001877 -0.000002362 -0.000000891 33 1 0.000003893 -0.000004918 -0.000004156 34 1 0.000004758 0.000004214 -0.000003572 35 1 -0.000010389 -0.000012910 -0.000000282 36 1 -0.000003208 -0.000009831 -0.000001611 37 1 0.000008143 -0.000006375 0.000005326 38 1 0.000001663 0.000001031 -0.000007151 39 1 -0.000010833 -0.000007303 -0.000000865 40 1 0.000004679 -0.000006119 0.000004681 41 1 -0.000000184 0.000000577 -0.000000337 42 1 0.000000159 0.000002617 0.000001122 43 1 -0.000001043 -0.000000012 0.000000378 44 1 -0.000000532 0.000000310 0.000004501 45 1 0.000004305 -0.000001142 0.000000583 46 1 -0.000001586 0.000000858 -0.000000315 47 1 -0.000001488 0.000001382 -0.000000070 48 1 -0.000001136 0.000002002 0.000001500 ------------------------------------------------------------------- Cartesian Forces: Max 0.015241418 RMS 0.002607520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022337984 RMS 0.001385733 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312213 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27643 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24702 -0.00002 0.00000 -0.00004 -0.00004 3.24698 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84017 -0.00001 0.00000 -0.00001 -0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46163 -0.00001 0.00000 -0.00002 -0.00002 2.46161 R14 2.60715 -0.00001 0.00000 -0.00002 -0.00002 2.60713 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78695 -0.00003 0.00000 -0.00007 -0.00007 2.78688 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64585 0.00006 0.00000 0.00013 0.00013 2.64598 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61837 -0.00008 0.00000 -0.00017 -0.00017 2.61820 R36 2.04930 -0.00001 0.00000 -0.00001 -0.00001 2.04929 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64356 0.00016 0.00000 0.00035 0.00035 2.64391 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04760 0.00000 0.00000 -0.00001 -0.00001 2.04759 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86180 0.00001 0.00000 0.00001 0.00001 1.86182 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95817 -0.00001 0.00000 -0.00003 -0.00003 1.95814 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90184 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85920 0.00000 0.00000 0.00000 0.00000 1.85920 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A22 1.92948 0.00000 0.00000 0.00000 0.00000 1.92948 A23 1.86904 0.00000 0.00000 0.00000 0.00000 1.86904 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90795 0.00000 0.00000 0.00000 0.00000 1.90795 A26 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A27 1.94384 0.00000 0.00000 0.00000 0.00000 1.94384 A28 1.92704 0.00001 0.00000 0.00001 0.00001 1.92705 A29 1.88464 0.00000 0.00000 0.00000 0.00000 1.88463 A30 1.91486 0.00000 0.00000 -0.00001 -0.00001 1.91485 A31 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88969 0.00000 0.00000 -0.00001 -0.00001 1.88969 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14499 -0.00001 0.00000 -0.00001 -0.00001 2.14498 A41 2.15351 0.00000 0.00000 0.00001 0.00001 2.15352 A42 1.92611 -0.00001 0.00000 -0.00002 -0.00002 1.92609 A43 2.10986 0.00000 0.00000 0.00001 0.00001 2.10987 A44 2.24701 0.00000 0.00000 0.00001 0.00001 2.24702 A45 1.99275 0.00002 0.00000 0.00004 0.00004 1.99278 A46 2.08177 -0.00001 0.00000 -0.00001 -0.00001 2.08175 A47 2.20862 -0.00001 0.00000 -0.00002 -0.00002 2.20860 A48 2.11358 -0.00002 0.00000 -0.00005 -0.00005 2.11353 A49 2.09064 -0.00002 0.00000 -0.00005 -0.00005 2.09059 A50 2.07897 0.00005 0.00000 0.00011 0.00011 2.07907 A51 2.10655 0.00001 0.00000 0.00001 0.00001 2.10656 A52 2.10013 0.00001 0.00000 0.00001 0.00001 2.10014 A53 2.07636 -0.00001 0.00000 -0.00003 -0.00003 2.07633 A54 2.08828 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09520 0.00002 0.00000 0.00006 0.00006 2.09525 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09351 -0.00002 0.00000 -0.00003 -0.00003 2.09348 A59 2.09775 0.00004 0.00000 0.00009 0.00009 2.09784 A60 2.08847 -0.00005 0.00000 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D69 -0.01443 0.00000 0.00000 0.00000 0.00000 -0.01443 D70 3.13775 0.00000 0.00000 0.00000 0.00000 3.13775 D71 3.10482 -0.00001 0.00000 -0.00001 -0.00001 3.10481 D72 -0.02618 -0.00001 0.00000 -0.00001 -0.00001 -0.02620 D73 2.84196 -0.00004 0.00000 -0.00009 -0.00009 2.84187 D74 -0.29784 -0.00004 0.00000 -0.00009 -0.00009 -0.29793 D75 -0.31071 -0.00004 0.00000 -0.00009 -0.00009 -0.31080 D76 2.83268 -0.00004 0.00000 -0.00009 -0.00009 2.83259 D77 3.13195 0.00000 0.00000 0.00000 0.00000 3.13195 D78 -0.02850 0.00000 0.00000 0.00000 0.00000 -0.02850 D79 -0.01143 0.00000 0.00000 0.00000 0.00000 -0.01143 D80 3.11131 0.00000 0.00000 0.00000 0.00000 3.11131 D81 -3.13556 0.00000 0.00000 0.00000 0.00000 -3.13556 D82 -0.00027 0.00000 0.00000 -0.00001 -0.00001 -0.00028 D83 0.00779 0.00000 0.00000 0.00000 0.00000 0.00780 D84 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D85 0.00717 0.00000 0.00000 -0.00001 -0.00001 0.00716 D86 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D87 -3.11582 0.00000 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3.10858 -0.00001 0.00000 -0.00002 -0.00002 3.10856 D107 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13323 D108 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D109 3.13956 0.00000 0.00000 0.00000 0.00000 3.13956 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13580 0.00000 0.00000 0.00001 0.00001 -3.13579 D113 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D121 3.13228 0.00000 0.00000 0.00000 0.00000 3.13227 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00837 0.00000 0.00000 -0.00001 -0.00001 -0.00837 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022338 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032949 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.434792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994018 7.921834 6.673607 2 9 0 -2.010548 10.814720 2.839209 3 9 0 2.400477 9.471887 -0.009012 4 8 0 1.072511 8.392321 4.463247 5 7 0 1.122333 11.162711 5.087392 6 7 0 2.149706 10.896823 5.925449 7 7 0 2.716559 12.532088 4.469687 8 7 0 -0.510321 7.360240 6.486344 9 7 0 3.778721 4.298343 11.973873 10 6 0 3.076757 11.742618 5.516163 11 6 0 1.480859 12.132730 4.228002 12 6 0 -0.102712 10.394610 5.143659 13 6 0 -0.064905 9.168456 4.190326 14 6 0 -1.365489 8.318881 4.370754 15 6 0 -1.375046 7.103947 3.431796 16 6 0 -1.498334 7.858380 5.798934 17 6 0 -2.210017 7.231856 8.038001 18 6 0 -0.890583 7.007412 7.764742 19 6 0 2.999163 4.752937 11.272755 20 6 0 0.110628 6.432060 8.682042 21 6 0 -0.114223 6.389507 10.063408 22 6 0 0.827167 5.836762 10.916547 23 6 0 2.019234 5.323239 10.392733 24 6 0 2.259719 5.368544 9.015206 25 6 0 1.308847 5.920031 8.170812 26 6 0 0.058576 9.653546 2.748520 27 6 0 1.182011 9.326604 1.991322 28 6 0 1.304644 9.802052 0.695869 29 6 0 0.343311 10.604216 0.103697 30 6 0 -0.783183 10.936669 0.847796 31 6 0 -0.904063 10.460287 2.141851 32 1 0 4.045033 11.796347 5.993211 33 1 0 0.818995 12.512129 3.462838 34 1 0 0.912898 7.953550 5.317780 35 1 0 -2.220318 8.956890 4.135756 36 1 0 -2.758957 7.016374 8.942477 37 1 0 -1.023183 6.805969 10.483354 38 1 0 0.647538 5.809161 11.985084 39 1 0 3.184456 4.971477 8.612454 40 1 0 1.489222 5.951387 7.102854 41 1 0 1.956249 8.706478 2.422512 42 1 0 0.474171 10.958737 -0.911404 43 1 0 -1.567177 11.561049 0.436352 44 1 0 -0.941466 11.046598 4.897648 45 1 0 -0.211235 10.059036 6.175411 46 1 0 -0.494661 6.483347 3.611210 47 1 0 -2.270695 6.501352 3.599338 48 1 0 -1.368013 7.426812 2.388350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902919 0.000000 3 F 8.727006 5.419659 0.000000 4 O 4.652280 4.243909 4.788533 0.000000 5 N 5.473912 3.871740 5.519589 2.840264 0.000000 6 N 5.989007 5.180669 6.108285 3.093689 1.352232 7 N 7.663054 5.287093 5.433551 4.454279 2.190504 8 N 2.553274 5.242682 7.424382 2.768298 4.368227 9 N 9.332336 12.626199 13.124582 8.971831 10.079661 10 C 7.265836 5.823036 6.011749 4.043528 2.083245 11 C 6.613407 3.981936 5.087049 3.769980 1.344630 12 C 4.100611 3.021063 5.802360 2.419353 1.447025 13 C 4.037382 2.884655 4.878998 1.403775 2.488235 14 C 2.848312 2.998491 5.890185 2.440859 3.845803 15 C 3.714747 3.811150 5.630353 2.952005 5.044945 16 C 1.733826 4.214532 7.178883 2.945912 4.277007 17 C 1.718226 6.316973 9.540902 4.990044 5.938204 18 C 2.539918 6.325409 8.794087 4.083085 5.337279 19 C 8.192209 11.531137 12.243577 7.957796 9.103099 20 C 3.986485 7.605642 9.487802 4.750377 6.026949 21 C 4.704466 8.681452 10.829516 6.064768 7.005232 22 C 6.078776 9.903337 11.621414 6.945226 7.901386 23 C 6.761456 10.171098 11.205040 6.743468 7.940435 24 C 6.293181 9.275718 9.914320 5.592229 7.091808 25 C 4.976292 7.962559 8.984256 4.462523 6.085060 26 C 5.265307 2.374410 3.622359 2.357762 2.979846 27 C 6.429338 3.622960 2.346721 2.644860 3.600070 28 C 7.599149 4.075525 1.344141 4.029188 4.601098 29 C 7.841980 3.614967 2.350915 4.942659 5.075037 30 C 6.922218 2.342440 3.607685 4.794663 4.653629 31 C 5.598970 1.355079 4.064865 3.684047 3.643609 32 H 8.063686 6.897926 6.643369 4.771171 3.124768 33 H 6.776350 3.358039 4.878309 4.247105 2.133569 34 H 4.135609 4.782901 5.735237 0.973767 3.224229 35 H 2.847919 2.275208 6.228649 3.356890 4.116379 36 H 2.454157 7.227547 10.619720 6.052841 6.864270 37 H 4.432101 8.687803 11.354219 6.568876 7.259535 38 H 6.777618 10.759557 12.662807 7.964380 8.744374 39 H 7.115988 9.719152 9.756946 5.777405 7.416859 40 H 4.915928 7.353847 7.987674 3.619300 5.599517 41 H 6.572109 4.511518 2.587565 2.245949 3.718882 42 H 8.876007 4.501296 2.595320 5.985931 6.037157 43 H 7.360918 2.554860 4.506132 5.764085 5.387422 44 H 4.138979 2.331067 6.141954 3.360058 2.075754 45 H 3.543969 3.865078 6.738907 2.712462 2.044575 46 H 4.206460 4.653461 5.515361 2.612695 5.166259 47 H 3.462960 4.387553 6.607882 3.936893 5.954428 48 H 4.610029 3.477650 4.912351 3.345678 5.238663 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460691 6.420877 0.000000 9 N 9.098191 11.190869 7.608158 0.000000 10 C 1.319964 1.359455 5.745747 9.879878 0.000000 11 C 2.203667 1.320929 5.642833 11.254169 2.087687 12 C 2.436555 3.601574 3.343104 9.943933 3.473457 13 C 3.301879 4.373626 2.956305 9.953645 4.272493 14 C 4.628116 5.867198 2.475081 10.021728 5.724289 15 C 5.747007 6.876275 3.184918 10.363388 6.758728 16 C 4.749351 6.432399 1.302630 8.868542 6.008221 17 C 6.074705 8.068238 2.305014 7.743485 7.393011 18 C 5.268195 7.375019 1.379633 6.845307 6.574045 19 C 8.189176 10.338123 6.482610 1.142774 9.055385 20 C 5.629455 7.857808 2.463369 5.370643 6.857312 21 C 6.524107 8.776920 3.727546 4.814339 7.714634 22 C 7.229412 9.484682 4.872018 3.492326 8.312877 23 C 7.144123 9.356080 5.080147 2.578025 8.130665 24 C 6.334081 8.496282 4.246777 3.493767 7.317081 25 C 5.524234 7.707092 2.867229 4.815955 6.638914 26 C 4.001430 4.279403 4.422016 11.297116 4.597117 27 C 4.345040 4.332696 5.189971 11.475088 4.674579 28 C 5.409358 4.867063 6.541112 12.790826 5.490120 29 C 6.102579 5.330184 7.210426 13.873253 6.169479 30 C 5.863956 5.283148 6.682704 13.735645 6.110838 31 C 4.881770 4.777036 5.351630 12.512661 5.373758 32 H 2.099047 2.151112 6.377575 9.594754 1.080750 33 H 3.231788 2.148229 6.119692 12.192784 3.147345 34 H 3.249894 4.993542 1.934712 8.116469 4.367914 35 H 5.105238 6.104613 3.316421 10.914514 6.142053 36 H 6.946605 8.967175 3.347716 7.701837 8.254245 37 H 6.897595 9.107046 4.067718 5.618552 8.114985 38 H 8.053570 10.293676 5.829461 3.476637 9.107905 39 H 6.587900 8.633903 4.886503 3.479281 7.446271 40 H 5.126389 7.193438 2.522523 5.630381 6.210975 41 H 4.135892 4.405030 4.940755 10.676215 4.477093 42 H 7.039446 6.038201 8.285233 14.876534 6.978649 43 H 6.662327 5.963313 7.440844 14.643768 6.885025 44 H 3.261005 3.971269 4.037211 10.857812 4.124697 45 H 2.517620 4.194932 2.733062 9.095466 3.752325 46 H 5.641555 6.901897 3.005925 9.642104 6.636550 47 H 6.653638 7.874006 3.488755 10.563215 7.729186 48 H 6.076709 6.861453 4.187317 11.320709 6.940128 11 12 13 14 15 11 C 0.000000 12 C 2.523329 0.000000 13 C 3.343311 1.553617 0.000000 14 C 4.761042 2.549635 1.563922 0.000000 15 C 5.837705 3.921450 2.560085 1.535513 0.000000 16 C 5.441827 2.968098 2.521633 1.506455 2.487511 17 C 7.221996 4.777129 4.812123 3.917084 4.683019 18 C 6.663419 4.354759 4.257734 3.669420 4.361014 19 C 10.314802 8.889089 8.890788 8.910879 9.281249 20 C 7.362992 5.316716 5.262527 4.932162 5.497613 21 C 8.341514 6.343887 6.497544 6.139581 6.788105 22 C 9.208863 7.413830 7.558970 7.335943 7.904239 23 C 9.201246 7.600936 7.589412 7.529571 7.946490 24 C 8.323351 6.769881 6.566785 6.589199 6.884592 25 C 7.360229 5.583726 5.318244 5.229435 5.573438 26 C 3.218402 2.512346 1.526226 2.537900 3.003763 27 C 3.600888 3.567686 2.532870 3.628631 3.681537 28 C 4.235455 4.702617 3.806355 4.778513 4.684635 29 C 4.543155 5.063999 4.350699 5.133276 5.126487 30 C 4.240548 4.383071 3.849028 4.427543 4.660163 31 C 3.582868 3.107624 2.563058 3.125147 3.626404 32 H 3.131151 4.459865 5.200750 6.633166 7.612931 33 H 1.080501 2.856325 3.534215 4.814522 5.836371 34 H 4.356115 2.649632 1.924381 2.494267 3.084388 35 H 4.877826 2.750848 2.166459 1.092251 2.154865 36 H 8.147356 5.735777 5.871313 4.953678 5.682472 37 H 8.589181 6.499073 6.789833 6.306342 7.066616 38 H 10.042622 8.270084 8.517668 8.266135 8.884033 39 H 8.567918 7.228304 6.908559 7.063932 7.223275 40 H 6.817173 5.110276 4.609518 4.606384 4.796779 41 H 3.901922 3.807066 2.724638 3.870378 3.832008 42 H 5.367045 6.108586 5.433540 6.185013 6.094457 43 H 4.898362 5.065963 4.698261 5.102143 5.373580 44 H 2.737840 1.090468 2.189996 2.810312 4.228618 45 H 3.309953 1.090367 2.180621 2.759933 4.196955 46 H 6.016531 4.219004 2.780265 2.168971 1.091976 47 H 6.795719 4.716199 3.511156 2.172071 1.092418 48 H 5.800522 4.242704 2.824630 2.173872 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431553 0.000000 18 C 2.226636 1.365999 0.000000 19 C 7.735242 6.613942 5.702537 0.000000 20 C 3.596590 2.537687 1.474751 4.227870 0.000000 21 C 4.717954 3.033838 2.503678 3.719416 1.400192 22 C 5.973680 4.410986 3.775574 2.453391 2.420913 23 C 6.316899 5.203282 4.267295 1.435251 2.792619 24 C 5.537747 4.940182 3.764830 2.454033 2.420879 25 C 4.154908 3.757782 2.486922 3.720394 1.399736 26 C 3.866732 6.244174 5.750253 10.262826 6.751842 27 C 4.882401 7.242662 6.557948 10.505497 7.368310 28 C 6.138063 8.536138 7.911890 11.842106 8.749942 29 C 6.585362 8.991411 8.552841 12.885607 9.541961 30 C 5.873762 8.213437 7.955800 12.697419 9.081069 31 C 4.527398 6.847837 6.598442 11.453490 7.747923 32 H 6.802517 8.008832 7.101586 8.864370 7.175300 33 H 5.699539 7.615006 7.192423 11.222878 8.044198 34 H 2.460610 4.203932 3.183606 7.075179 3.778470 35 H 2.119941 4.266541 4.328765 9.790453 5.698842 36 H 3.489987 1.079743 2.208612 6.611301 2.940029 37 H 4.824637 2.751309 2.729288 4.584470 2.161032 38 H 6.860941 5.076331 4.648968 2.674540 3.403874 39 H 6.178885 5.877044 4.633529 2.675686 3.403905 40 H 3.776548 4.024732 2.686401 4.593939 2.150675 41 H 4.904451 7.146048 6.287345 9.749101 6.910935 42 H 7.650596 10.059143 9.630734 13.904721 10.614009 43 H 6.517038 8.771558 8.654404 13.587844 9.854592 44 H 3.359636 5.101303 4.953569 9.786763 6.059910 45 H 2.577061 3.931579 3.507121 8.027718 4.420605 46 H 2.772041 4.806162 4.205143 8.596534 5.107087 47 H 2.697460 4.498783 4.417171 9.471520 5.613322 48 H 3.440250 5.715377 5.413818 10.254486 6.541137 21 22 23 24 25 21 C 0.000000 22 C 1.385492 0.000000 23 C 2.407700 1.399682 0.000000 24 C 2.788672 2.426218 1.399095 0.000000 25 C 2.414012 2.788909 2.407850 1.386108 0.000000 26 C 8.011953 9.048494 9.001652 7.904279 6.701012 27 C 8.687078 9.589815 9.344067 8.134042 7.057402 28 C 10.070225 10.973321 10.705119 9.475206 8.422878 29 C 10.824460 11.827107 11.685961 10.511891 9.378282 30 C 10.298140 11.400966 11.422345 10.342623 9.119748 31 C 8.941261 10.068239 10.149482 9.120217 7.865066 32 H 7.943540 8.373204 8.084602 7.323691 6.838109 33 H 9.051238 10.005917 10.057045 9.161620 8.115462 34 H 5.101195 5.986179 5.822171 4.708200 3.525871 35 H 6.794421 8.062351 8.386119 7.533657 6.161104 36 H 2.940080 4.260132 5.272671 5.282778 4.283045 37 H 1.084437 2.133264 3.385706 3.872867 3.401632 38 H 2.147072 1.083881 2.157139 3.407851 3.872763 39 H 3.872642 3.407987 2.156588 1.083979 2.147723 40 H 3.395270 3.872429 3.390986 2.142536 1.083537 41 H 8.248545 9.036522 8.658793 7.395777 6.420776 42 H 11.902544 12.894172 12.725155 11.531523 10.419783 43 H 11.024343 12.179279 12.284224 11.251177 9.995723 44 H 7.004135 8.154606 8.468680 7.709875 6.485306 45 H 5.347090 6.433059 6.722244 6.014214 4.839797 46 H 6.464085 7.452063 7.324928 6.167054 4.935578 47 H 6.815209 7.973705 8.120446 7.151190 5.835188 48 H 7.845668 8.948588 8.942517 7.830206 6.547735 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442891 2.786027 2.381062 1.390394 0.000000 31 C 1.394830 2.378992 2.720758 2.393894 1.384244 32 H 5.568793 5.505601 6.288782 7.057641 7.108165 33 H 3.043023 3.527707 3.903395 3.892330 3.447825 34 H 3.197022 3.608742 4.993243 5.876828 5.635285 35 H 2.757374 4.038704 4.997247 5.054045 4.098239 36 H 7.297827 8.317870 9.606217 10.030987 9.208489 37 H 8.313035 9.128586 10.497149 11.136932 10.486385 38 H 10.021990 10.608173 11.992553 12.816101 12.344127 39 H 8.128876 8.174124 9.462582 10.592393 10.564828 40 H 5.891770 6.133044 7.477375 8.482342 8.315204 41 H 2.145782 1.081630 2.146198 3.402922 3.867553 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409950 3.868942 3.377688 2.162441 1.083413 44 H 2.749441 3.989269 4.924312 4.982801 4.054435 45 H 3.461330 4.470369 5.691161 6.121311 5.429627 46 H 3.331736 3.676870 4.769750 5.475984 5.248979 47 H 4.010701 4.742251 5.666374 5.990494 5.427312 48 H 2.668937 3.204601 3.955926 4.271319 3.877426 31 32 33 34 35 31 C 0.000000 32 H 6.411831 0.000000 33 H 2.987305 4.162025 0.000000 34 H 4.435267 5.003355 4.922425 0.000000 35 H 2.822833 7.125116 4.725460 3.495842 0.000000 36 H 7.845361 8.822732 8.545848 5.243973 5.211555 37 H 9.107628 8.411425 9.232634 5.634582 6.808200 38 H 10.996802 9.126439 10.843793 7.008692 8.929991 39 H 9.418690 7.360698 9.432676 4.990753 8.070684 40 H 7.118254 6.475109 7.532746 2.743592 5.621157 41 H 3.366898 5.163352 4.105923 3.168289 4.521241 42 H 3.386790 7.818334 4.654667 6.930105 6.061476 43 H 2.135445 7.901326 3.969634 6.556917 4.570977 44 H 2.817724 5.160190 2.702903 3.630719 2.565701 45 H 4.112252 4.600789 3.799618 2.536194 3.067790 46 H 4.259423 7.383137 6.172028 2.656143 3.061284 47 H 4.434537 8.582308 6.759753 3.898356 2.513951 48 H 3.078634 7.835109 5.638970 3.749875 2.474063 36 37 38 39 40 36 H 0.000000 37 H 2.330554 0.000000 38 H 4.724302 2.457667 0.000000 39 H 6.294020 4.956799 4.302592 0.000000 40 H 4.750309 4.297705 4.956291 2.472435 0.000000 41 H 8.221896 8.801484 10.077200 7.333084 5.451078 42 H 11.094788 12.219986 13.887677 11.571378 9.504326 43 H 9.717437 11.128745 13.090546 11.526020 9.233208 44 H 5.992214 7.013538 8.954743 8.229831 6.060722 45 H 4.837906 5.458944 7.249222 6.584311 4.541419 46 H 5.816663 6.899984 8.478260 6.390156 4.050969 47 H 5.390064 7.002767 8.905950 7.565086 5.168564 48 H 6.712657 8.126096 9.938638 8.092782 5.706770 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950549 2.519192 0.000000 44 H 4.472048 5.979701 4.534240 0.000000 45 H 4.540006 7.176503 6.085345 1.772342 0.000000 46 H 3.516002 6.435976 6.083838 4.762123 4.409196 47 H 4.910657 6.910092 6.008324 4.910368 4.851252 48 H 3.562223 5.172670 4.576230 4.425084 4.754847 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774333 1.771384 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321785 0.0730476 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 3127.1114246950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0689638048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000469 0.000268 -0.000401 Rot= 1.000000 -0.000002 0.000016 0.000014 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3661 3500. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3638 3481. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390296 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001162 0.000044728 -0.000020288 2 9 0.000001149 0.000003140 -0.000000128 3 9 0.000000867 -0.000000432 -0.000001954 4 8 -0.000003421 -0.000003533 -0.000008751 5 7 0.000017060 -0.000023775 -0.000024532 6 7 -0.000002777 0.000005512 0.000004655 7 7 0.000003007 0.000001882 0.000001894 8 7 -0.000003442 0.000028316 0.000005457 9 7 0.029603767 -0.017255444 0.026611414 10 6 0.000001025 0.000000743 0.000000370 11 6 -0.000005196 0.000008467 0.000011682 12 6 -0.000001732 0.000011255 0.000008321 13 6 -0.000004742 0.000018804 0.000007967 14 6 0.000003117 0.000026464 0.000008579 15 6 0.000011923 0.000004889 -0.000001288 16 6 -0.000033334 -0.000028022 -0.000021110 17 6 0.000013556 -0.000023545 -0.000008360 18 6 -0.000022447 0.000007661 0.000010325 19 6 -0.029025446 0.016915415 -0.026095402 20 6 0.000060440 -0.000039142 0.000053510 21 6 -0.000044689 0.000074675 -0.000130741 22 6 0.000363434 -0.000156664 -0.000173451 23 6 -0.000666058 0.000386494 -0.000604921 24 6 -0.000085043 -0.000001918 0.000424913 25 6 -0.000141621 0.000034899 -0.000041875 26 6 -0.000009536 -0.000024544 -0.000007853 27 6 0.000006112 0.000014012 0.000004041 28 6 -0.000001675 0.000003321 0.000001921 29 6 -0.000000360 -0.000000214 -0.000000459 30 6 0.000002191 0.000006803 0.000003085 31 6 -0.000004383 -0.000005658 -0.000001597 32 1 0.000002078 -0.000002276 -0.000000903 33 1 0.000003660 -0.000005071 -0.000004098 34 1 -0.000005152 -0.000004178 0.000010052 35 1 -0.000009954 -0.000013192 -0.000001746 36 1 0.000002697 -0.000011075 -0.000005254 37 1 -0.000017138 0.000008463 -0.000012718 38 1 0.000000786 -0.000001152 0.000012663 39 1 0.000007982 -0.000014047 -0.000005123 40 1 -0.000015419 0.000005034 -0.000013005 41 1 -0.000000803 0.000000397 0.000000427 42 1 0.000000177 0.000002592 0.000000891 43 1 -0.000001056 0.000000096 0.000000260 44 1 -0.000000369 0.000000550 0.000004493 45 1 0.000003403 -0.000003543 -0.000000622 46 1 -0.000001401 0.000000580 0.000000113 47 1 -0.000001658 0.000002065 0.000001205 48 1 -0.000000743 0.000000167 -0.000002059 ------------------------------------------------------------------- Cartesian Forces: Max 0.029603767 RMS 0.005064365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043385496 RMS 0.002691392 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312153 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27643 R2 3.24698 0.00004 0.00000 0.00004 0.00004 3.24702 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84015 0.00001 0.00000 0.00001 0.00001 1.84017 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46161 0.00002 0.00000 0.00002 0.00002 2.46163 R14 2.60713 0.00001 0.00000 0.00001 0.00001 2.60714 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95538 -0.00001 0.00000 -0.00001 -0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06406 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78688 0.00006 0.00000 0.00007 0.00007 2.78695 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64598 -0.00012 0.00000 -0.00013 -0.00013 2.64585 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61820 0.00015 0.00000 0.00017 0.00017 2.61837 R36 2.04929 0.00001 0.00000 0.00002 0.00002 2.04931 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64391 -0.00030 0.00000 -0.00035 -0.00035 2.64356 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04759 0.00001 0.00000 0.00001 0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86182 -0.00001 0.00000 -0.00001 -0.00001 1.86181 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25688 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95814 0.00002 0.00000 0.00003 0.00003 1.95816 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90184 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85920 0.00000 0.00000 0.00000 0.00000 1.85920 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91428 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92948 -0.00001 0.00000 -0.00001 -0.00001 1.92947 A23 1.86904 0.00000 0.00000 0.00000 0.00000 1.86904 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90795 0.00000 0.00000 0.00000 0.00000 1.90795 A26 1.92723 0.00001 0.00000 0.00001 0.00001 1.92723 A27 1.94384 0.00000 0.00000 0.00000 0.00000 1.94384 A28 1.92705 -0.00001 0.00000 -0.00002 -0.00002 1.92704 A29 1.88463 0.00001 0.00000 0.00001 0.00001 1.88464 A30 1.91485 0.00001 0.00000 0.00001 0.00001 1.91486 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90258 A32 1.88969 0.00000 0.00000 0.00000 0.00000 1.88969 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14498 0.00001 0.00000 0.00002 0.00002 2.14499 A41 2.15352 -0.00001 0.00000 -0.00001 -0.00001 2.15351 A42 1.92609 0.00002 0.00000 0.00002 0.00002 1.92611 A43 2.10987 0.00000 0.00000 -0.00001 -0.00001 2.10986 A44 2.24702 -0.00001 0.00000 -0.00001 -0.00001 2.24700 A45 1.99278 -0.00003 0.00000 -0.00003 -0.00003 1.99275 A46 2.08175 0.00001 0.00000 0.00001 0.00001 2.08176 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20862 A48 2.11353 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09059 0.00004 0.00000 0.00005 0.00005 2.09064 A50 2.07907 -0.00009 0.00000 -0.00010 -0.00010 2.07897 A51 2.10656 -0.00001 0.00000 -0.00001 -0.00001 2.10655 A52 2.10014 -0.00001 0.00000 -0.00002 -0.00002 2.10013 A53 2.07633 0.00003 0.00000 0.00003 0.00003 2.07636 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09348 0.00003 0.00000 0.00003 0.00003 2.09351 A59 2.09784 -0.00007 0.00000 -0.00008 -0.00008 2.09775 A60 2.08836 0.00009 0.00000 0.00011 0.00011 2.08847 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A64 2.08507 -0.00001 0.00000 -0.00001 -0.00001 2.08505 A65 2.09179 0.00002 0.00000 0.00003 0.00003 2.09182 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -1.09884 D33 3.07078 0.00000 0.00000 0.00000 0.00000 3.07078 D34 -1.08958 0.00000 0.00000 0.00000 0.00000 -1.08959 D35 1.02642 0.00000 0.00000 0.00000 0.00000 1.02642 D36 -1.11715 0.00000 0.00000 0.00000 0.00000 -1.11714 D37 1.00568 0.00000 0.00000 0.00000 0.00000 1.00567 D38 3.12167 0.00000 0.00000 0.00000 0.00000 3.12168 D39 -1.03991 0.00000 0.00000 0.00000 0.00000 -1.03992 D40 1.09199 0.00000 0.00000 0.00000 0.00000 1.09199 D41 -3.12829 0.00000 0.00000 0.00000 0.00000 -3.12830 D42 3.12958 0.00000 0.00000 0.00000 0.00000 3.12958 D43 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02170 D44 1.04120 0.00000 0.00000 0.00000 0.00000 1.04120 D45 1.02522 0.00000 0.00000 0.00000 0.00000 1.02521 D46 -3.12606 0.00000 0.00000 0.00000 0.00000 -3.12606 D47 -1.06316 0.00000 0.00000 0.00000 0.00000 -1.06317 D48 -0.02876 -0.00001 0.00000 -0.00002 -0.00002 -0.02878 D49 -3.13846 -0.00001 0.00000 -0.00001 -0.00001 -3.13847 D50 2.04395 -0.00001 0.00000 -0.00002 -0.00002 2.04393 D51 -1.06575 -0.00001 0.00000 -0.00001 -0.00001 -1.06575 D52 -2.13050 -0.00001 0.00000 -0.00001 -0.00001 -2.13051 D53 1.04299 0.00000 0.00000 0.00000 0.00000 1.04298 D54 1.00567 -0.00001 0.00000 -0.00001 -0.00001 1.00566 D55 3.10251 -0.00001 0.00000 -0.00001 -0.00001 3.10250 D56 -1.08950 -0.00001 0.00000 -0.00001 -0.00001 -1.08951 D57 -1.13327 0.00001 0.00000 0.00001 0.00001 -1.13327 D58 0.96357 0.00001 0.00000 0.00001 0.00001 0.96357 D59 3.05474 0.00001 0.00000 0.00001 0.00001 3.05475 D60 3.08337 0.00000 0.00000 0.00000 0.00000 3.08337 D61 -1.10298 0.00000 0.00000 0.00000 0.00000 -1.10298 D62 0.98820 0.00000 0.00000 0.00000 0.00000 0.98820 D63 2.37405 -0.00002 0.00000 -0.00003 -0.00003 2.37403 D64 -0.78407 -0.00001 0.00000 -0.00001 -0.00001 -0.78408 D65 -1.76026 -0.00003 0.00000 -0.00003 -0.00003 -1.76029 D66 1.36479 -0.00001 0.00000 -0.00001 -0.00001 1.36478 D67 0.31425 -0.00002 0.00000 -0.00003 -0.00003 0.31423 D68 -2.84388 -0.00001 0.00000 -0.00001 -0.00001 -2.84388 D69 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-0.00001 0.00000 -0.00001 -0.00001 3.10855 D107 -3.13323 0.00000 0.00000 0.00000 0.00000 -3.13322 D108 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D109 3.13956 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D112 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D113 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14072 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D121 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00837 0.00000 0.00000 0.00000 0.00000 -0.00837 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032986 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.078181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994593 7.922317 6.672990 2 9 0 -2.010625 10.815086 2.838595 3 9 0 2.400634 9.471983 -0.009137 4 8 0 1.072103 8.392476 4.462964 5 7 0 1.122064 11.162867 5.087104 6 7 0 2.149334 10.896918 5.925267 7 7 0 2.716444 12.532139 4.469557 8 7 0 -0.510932 7.360529 6.485896 9 7 0 3.796177 4.287695 11.990285 10 6 0 3.076483 11.742650 5.516073 11 6 0 1.480741 12.132860 4.227748 12 6 0 -0.103042 10.394851 5.143254 13 6 0 -0.065227 9.168692 4.189929 14 6 0 -1.365883 8.319208 4.370237 15 6 0 -1.375435 7.104273 3.431280 16 6 0 -1.498873 7.858733 5.798410 17 6 0 -2.210702 7.232293 8.037453 18 6 0 -0.891269 7.007741 7.764291 19 6 0 2.998605 4.752838 11.272910 20 6 0 0.109883 6.432324 8.681674 21 6 0 -0.114936 6.389839 10.062975 22 6 0 0.826493 5.836999 10.916157 23 6 0 2.018389 5.323385 10.392523 24 6 0 2.258830 5.368609 9.015172 25 6 0 1.308029 5.920159 8.170598 26 6 0 0.058434 9.653776 2.748135 27 6 0 1.181933 9.326767 1.991060 28 6 0 1.304741 9.802213 0.695623 29 6 0 0.343526 10.604440 0.103347 30 6 0 -0.783030 10.936961 0.847321 31 6 0 -0.904086 10.460582 2.141362 32 1 0 4.044713 11.796317 5.993220 33 1 0 0.818981 12.512298 3.462514 34 1 0 0.912366 7.953718 5.317489 35 1 0 -2.220651 8.957269 4.135158 36 1 0 -2.759710 7.016863 8.941898 37 1 0 -1.023863 6.806406 10.482911 38 1 0 0.646847 5.809471 11.984700 39 1 0 3.183551 4.971423 8.612479 40 1 0 1.488473 5.951420 7.102643 41 1 0 1.956084 8.706592 2.422334 42 1 0 0.474523 10.958959 -0.911738 43 1 0 -1.566938 11.561394 0.435792 44 1 0 -0.941727 11.046897 4.897158 45 1 0 -0.211690 10.059287 6.174996 46 1 0 -0.495106 6.483617 3.610774 47 1 0 -2.271138 6.501737 3.598747 48 1 0 -1.368290 7.427132 2.387832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902947 0.000000 3 F 8.727013 5.419660 0.000000 4 O 4.652234 4.243917 4.788530 0.000000 5 N 5.473853 3.871755 5.519557 2.840267 0.000000 6 N 5.988933 5.180685 6.108252 3.093700 1.352231 7 N 7.662996 5.287106 5.433506 4.454291 2.190506 8 N 2.553269 5.242695 7.424346 2.768243 4.368189 9 N 9.359415 12.652241 13.145741 8.996130 10.103107 10 C 7.265766 5.823051 6.011709 4.043543 2.083246 11 C 6.613357 3.981948 5.087010 3.769985 1.344629 12 C 4.100559 3.021080 5.802345 2.419352 1.447027 13 C 4.037353 2.884665 4.878998 1.403774 2.488236 14 C 2.848314 2.998504 5.890200 2.440849 3.845800 15 C 3.714774 3.811152 5.630384 2.951997 5.044943 16 C 1.733814 4.214549 7.178881 2.945881 4.276982 17 C 1.718248 6.317006 9.540873 4.989971 5.938123 18 C 2.539953 6.325450 8.794050 4.083024 5.337220 19 C 8.192879 11.531735 12.243875 7.958249 9.103520 20 C 3.986560 7.605704 9.487743 4.750324 6.026897 21 C 4.704563 8.681481 10.829366 6.064630 7.005089 22 C 6.078957 9.903413 11.621234 6.945105 7.901272 23 C 6.761609 10.171213 11.204977 6.743474 7.940430 24 C 6.293305 9.275908 9.914431 5.592377 7.091924 25 C 4.976346 7.962665 8.984281 4.462573 6.085106 26 C 5.265302 2.374412 3.622361 2.357762 2.979839 27 C 6.429332 3.622960 2.346723 2.644858 3.600047 28 C 7.599158 4.075524 1.344143 4.029186 4.601071 29 C 7.842004 3.614966 2.350916 4.942659 5.075017 30 C 6.922247 2.342438 3.607686 4.794664 4.653620 31 C 5.598987 1.355079 4.064867 3.684050 3.643609 32 H 8.063609 6.897942 6.643329 4.771187 3.124769 33 H 6.776313 3.358046 4.878268 4.247105 2.133568 34 H 4.135540 4.782909 5.735244 0.973775 3.224235 35 H 2.847929 2.275230 6.228675 3.356886 4.116383 36 H 2.454172 7.227582 10.619690 6.052764 6.864180 37 H 4.432215 8.687853 11.354099 6.568748 7.259373 38 H 6.777792 10.759627 12.662618 7.964249 8.744228 39 H 7.116098 9.719341 9.757062 5.777567 7.417006 40 H 4.915986 7.353982 7.987730 3.619396 5.599629 41 H 6.572089 4.511519 2.587567 2.245943 3.718854 42 H 8.876038 4.501295 2.595321 5.985930 6.037134 43 H 7.360959 2.554857 4.506132 5.764087 5.387417 44 H 4.138942 2.331086 6.141943 3.360058 2.075756 45 H 3.543894 3.865096 6.738892 2.712459 2.044578 46 H 4.206478 4.653460 5.515379 2.612684 5.166253 47 H 3.463005 4.387559 6.607923 3.936880 5.954424 48 H 4.610059 3.477645 4.912399 3.345681 5.238669 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460646 6.420835 0.000000 9 N 9.120217 11.211513 7.634906 0.000000 10 C 1.319965 1.359455 5.745701 9.899986 0.000000 11 C 2.203665 1.320930 5.642795 11.276739 2.087687 12 C 2.436557 3.601578 3.343078 9.969107 3.473461 13 C 3.301884 4.373632 2.956277 9.978984 4.272500 14 C 4.628116 5.867201 2.475080 10.048139 5.724291 15 C 5.747010 6.876280 3.184920 10.389189 6.758733 16 C 4.749323 6.432377 1.302640 8.895458 6.008195 17 C 6.074597 8.068149 2.304993 7.770336 7.392902 18 C 5.268109 7.374947 1.379641 6.872395 6.573956 19 C 8.189521 10.338411 6.483240 1.169233 9.055645 20 C 5.629364 7.857725 2.463415 5.397694 6.857208 21 C 6.523903 8.776724 3.727539 4.840489 7.714406 22 C 7.229223 9.484485 4.872069 3.517543 8.312645 23 C 7.144074 9.356011 5.080271 2.605000 8.130577 24 C 6.334169 8.496363 4.246947 3.518964 7.317147 25 C 5.524259 7.707115 2.867316 4.842089 6.638925 26 C 4.001428 4.279402 4.421992 11.321788 4.597118 27 C 4.345023 4.332676 5.189936 11.498305 4.674562 28 C 5.409333 4.867029 6.541082 12.813530 5.490091 29 C 6.102559 5.330155 7.210408 13.896811 6.169455 30 C 5.863949 5.283133 6.682697 13.760360 6.110828 31 C 4.881772 4.777036 5.351624 12.537874 5.373760 32 H 2.099048 2.151112 6.377527 9.612802 1.080750 33 H 3.231786 2.148230 6.119659 12.216000 3.147344 34 H 3.249909 4.993558 1.934638 8.141394 4.367933 35 H 5.105242 6.104623 3.316427 10.941213 6.142060 36 H 6.946482 8.967071 3.347694 7.727915 8.254119 37 H 6.897361 9.106830 4.067712 5.643480 8.114729 38 H 8.053342 10.293439 5.829501 3.497729 9.107628 39 H 6.588034 8.634026 4.886653 3.500339 7.446388 40 H 5.126490 7.193533 2.522615 5.655309 6.211065 41 H 4.135868 4.405006 4.940707 10.698517 4.477070 42 H 7.039422 6.038165 8.285216 14.899709 6.978618 43 H 6.662322 5.963302 7.440845 14.668878 6.885017 44 H 3.261006 3.971271 4.037200 10.883335 4.124698 45 H 2.517623 4.194936 2.733039 9.120957 3.752329 46 H 5.641557 6.901897 3.005920 9.667128 6.636553 47 H 6.653636 7.874009 3.488765 10.589249 7.729188 48 H 6.076721 6.861467 4.187318 11.346139 6.940143 11 12 13 14 15 11 C 0.000000 12 C 2.523330 0.000000 13 C 3.343313 1.553616 0.000000 14 C 4.761041 2.549631 1.563918 0.000000 15 C 5.837705 3.921447 2.560083 1.535512 0.000000 16 C 5.441805 2.968075 2.521615 1.506454 2.487518 17 C 7.221923 4.777070 4.812083 3.917089 4.683043 18 C 6.663364 4.354728 4.257713 3.669443 4.361046 19 C 10.315180 8.889612 8.891313 8.911489 9.281844 20 C 7.362936 5.316707 5.262523 4.932211 5.497665 21 C 8.341364 6.343810 6.497474 6.139593 6.788126 22 C 9.208730 7.413802 7.558934 7.336003 7.904293 23 C 9.201221 7.600991 7.589467 7.529687 7.946604 24 C 8.323457 6.770029 6.566951 6.589386 6.884785 25 C 7.360268 5.583798 5.318320 5.229530 5.573530 26 C 3.218396 2.512342 1.526227 2.537905 3.003770 27 C 3.600864 3.567673 2.532869 3.628639 3.681555 28 C 4.235422 4.702605 3.806355 4.778527 4.684661 29 C 4.543128 5.063991 4.350702 5.133294 5.126513 30 C 4.240533 4.383070 3.849032 4.427560 4.660182 31 C 3.582865 3.107627 2.563063 3.125159 3.626413 32 H 3.131151 4.459868 5.200758 6.633168 7.612938 33 H 1.080501 2.856325 3.534212 4.814519 5.836366 34 H 4.356124 2.649630 1.924381 2.494251 3.084376 35 H 4.877833 2.750849 2.166461 1.092251 2.154862 36 H 8.147274 5.735712 5.871270 4.953680 5.682497 37 H 8.589018 6.498984 6.789772 6.306373 7.066670 38 H 10.042457 8.270032 8.517621 8.266191 8.884094 39 H 8.568057 7.228470 6.908731 7.064109 7.223449 40 H 6.817279 5.110402 4.609635 4.606497 4.796869 41 H 3.901895 3.807049 2.724633 3.870382 3.832026 42 H 5.367013 6.108578 5.433543 6.185033 6.094486 43 H 4.898352 5.065966 4.698266 5.102161 5.373597 44 H 2.737841 1.090468 2.189995 2.810310 4.228616 45 H 3.309955 1.090366 2.180619 2.759926 4.196950 46 H 6.016526 4.219000 2.780260 2.168970 1.091976 47 H 6.795718 4.716193 3.511152 2.172069 1.092418 48 H 5.800530 4.242707 2.824634 2.173875 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431552 0.000000 18 C 2.226670 1.365997 0.000000 19 C 7.735893 6.614587 5.703166 0.000000 20 C 3.596658 2.537733 1.474788 4.228462 0.000000 21 C 4.717992 3.033926 2.503686 3.719926 1.400122 22 C 5.973782 4.411161 3.775659 2.453721 2.420920 23 C 6.317040 5.203412 4.267407 1.435767 2.792695 24 C 5.537924 4.940240 3.764914 2.454347 2.420885 25 C 4.155002 3.757778 2.486932 3.720890 1.399666 26 C 3.866725 6.244153 5.750240 10.263312 6.751836 27 C 4.882393 7.242629 6.557915 10.505896 7.368271 28 C 6.138062 8.536118 7.911865 11.842481 8.749906 29 C 6.585369 8.991413 8.552838 12.886032 9.541951 30 C 5.873772 8.213454 7.955814 12.697915 9.081087 31 C 4.527404 6.847846 6.598455 11.454017 7.747947 32 H 6.802490 8.008710 7.101484 8.864540 7.175173 33 H 5.699519 7.614953 7.192384 11.223291 8.044162 34 H 2.460564 4.203833 3.183522 7.075667 3.778407 35 H 2.119941 4.266562 4.328802 9.791086 5.698907 36 H 3.489982 1.079741 2.208600 6.611930 2.940063 37 H 4.824684 2.751405 2.729287 4.584920 2.160966 38 H 6.861033 5.076492 4.649032 2.674675 3.403859 39 H 6.179048 5.877087 4.633591 2.675795 3.403888 40 H 3.776652 4.024725 2.686404 4.594368 2.150609 41 H 4.904434 7.145994 6.287290 9.749446 6.910867 42 H 7.650606 10.059150 9.630732 13.905127 10.613997 43 H 6.517055 8.771590 8.654432 13.588368 9.854626 44 H 3.359622 5.101270 4.953563 9.787319 6.059928 45 H 2.577032 3.931500 3.507082 8.028270 4.420600 46 H 2.772046 4.806171 4.205158 8.597088 5.107119 47 H 2.697471 4.498831 4.417221 9.472149 5.613397 48 H 3.440257 5.715404 5.413848 10.255058 6.541184 21 22 23 24 25 21 C 0.000000 22 C 1.385583 0.000000 23 C 2.407697 1.399503 0.000000 24 C 2.788471 2.425844 1.398911 0.000000 25 C 2.413819 2.788707 2.407842 1.386195 0.000000 26 C 8.011880 9.048441 9.001687 7.904438 6.701081 27 C 8.686958 9.589691 9.344052 8.134179 7.057448 28 C 10.070108 10.973193 10.705095 9.475338 8.422921 29 C 10.824382 11.827029 11.685968 10.512038 9.378342 30 C 10.298104 11.400949 11.422393 10.342787 9.119825 31 C 8.941234 10.068240 10.149547 9.120389 7.865150 32 H 7.943274 8.372916 8.084473 7.323729 6.838103 33 H 9.051121 10.005821 10.057041 9.161739 8.115511 34 H 5.101050 5.986063 5.822191 4.708356 3.525924 35 H 6.794464 8.062451 8.386250 7.533841 6.161201 36 H 2.940205 4.260356 5.272800 5.282789 4.283009 37 H 1.084446 2.133371 3.385679 3.872672 3.401462 38 H 2.147130 1.083889 2.156951 3.407484 3.872569 39 H 3.872449 3.407620 2.156395 1.083987 2.147776 40 H 3.395099 3.872234 3.390951 2.142635 1.083543 41 H 8.248386 9.036346 8.658746 7.395897 6.420804 42 H 11.902464 12.894085 12.725153 11.531665 10.419839 43 H 11.024334 12.179296 12.284291 11.251348 9.995808 44 H 7.004102 8.154630 8.468761 7.710030 6.485388 45 H 5.347017 6.433051 6.722318 6.014360 4.839871 46 H 6.464072 7.452070 7.325019 6.167246 4.935663 47 H 6.815276 7.973813 8.120588 7.151381 5.835280 48 H 7.845680 8.948627 8.942618 7.830399 6.547826 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381062 1.390394 0.000000 31 C 1.394831 2.378992 2.720759 2.393895 1.384245 32 H 5.568795 5.505586 6.288754 7.057617 7.108155 33 H 3.043011 3.527679 3.903358 3.892297 3.447805 34 H 3.197026 3.608748 4.993249 5.876834 5.635291 35 H 2.757387 4.038721 4.997272 5.054075 4.098269 36 H 7.297804 8.317834 9.606196 10.030990 9.208508 37 H 8.312980 9.128488 10.497060 11.136883 10.486376 38 H 10.021928 10.608041 11.992418 12.816017 12.344105 39 H 8.129041 8.174269 9.462719 10.592542 10.564993 40 H 5.891875 6.133125 7.477451 8.482432 8.315312 41 H 2.145781 1.081630 2.146198 3.402921 3.867552 42 H 3.907851 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377687 2.162441 1.083413 44 H 2.749438 3.989259 4.924303 4.982797 4.054436 45 H 3.461326 4.470357 5.691149 6.121305 5.429628 46 H 3.331735 3.676879 4.769763 5.475996 5.248986 47 H 4.010710 4.742272 5.666408 5.990531 5.427340 48 H 2.668952 3.204634 3.955968 4.271355 3.877448 31 32 33 34 35 31 C 0.000000 32 H 6.411834 0.000000 33 H 2.987296 4.162025 0.000000 34 H 4.435273 5.003377 4.922428 0.000000 35 H 2.822856 7.125123 4.725467 3.495828 0.000000 36 H 7.845370 8.822589 8.545788 5.243871 5.211574 37 H 9.107623 8.411124 9.232511 5.634438 6.808265 38 H 10.996797 9.126098 10.843670 7.008566 8.930089 39 H 9.418863 7.360794 9.432821 4.990924 8.070859 40 H 7.118370 6.475184 7.532853 2.743697 5.621272 41 H 3.366897 5.163332 4.105895 3.168294 4.521252 42 H 3.386792 7.818303 4.654631 6.930111 6.061509 43 H 2.135446 7.901318 3.969619 6.556923 4.571008 44 H 2.817729 5.160191 2.702905 3.630716 2.565704 45 H 4.112256 4.600792 3.799619 2.536186 3.067785 46 H 4.259424 7.383142 6.172017 2.656134 3.061281 47 H 4.434552 8.582311 6.759751 3.898335 2.513946 48 H 3.078644 7.835126 5.638972 3.749876 2.474063 36 37 38 39 40 36 H 0.000000 37 H 2.330703 0.000000 38 H 4.724518 2.457747 0.000000 39 H 6.294021 4.956613 4.302217 0.000000 40 H 4.750273 4.297563 4.956104 2.472506 0.000000 41 H 8.221838 8.801346 10.077016 7.333215 5.451140 42 H 11.094797 12.219938 13.887586 11.571522 9.504412 43 H 9.717474 11.128766 13.090559 11.526190 9.233323 44 H 5.992175 7.013498 8.954745 8.230001 6.060852 45 H 4.837820 5.458846 7.249185 6.584477 4.541548 46 H 5.816672 6.900003 8.478276 6.390328 4.051045 47 H 5.390114 7.002873 8.906070 7.565249 5.168638 48 H 6.712686 8.126145 9.938686 8.092959 5.706861 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950548 2.519192 0.000000 44 H 4.472034 5.979696 4.534246 0.000000 45 H 4.539988 7.176495 6.085350 1.772342 0.000000 46 H 3.516012 6.435991 6.083844 4.762120 4.409192 47 H 4.910676 6.910134 6.008353 4.910365 4.851242 48 H 3.562256 5.172709 4.576248 4.425085 4.754847 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774334 1.771385 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320319 0.0729959 0.0654962 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2332048568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1907540130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000598 -0.000232 0.000350 Rot= 1.000000 0.000000 -0.000015 -0.000017 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3635. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3646 3469. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3635. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3646 3469. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438254 A.U. after 11 cycles NFock= 11 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 0.000010121 0.000019688 0.000025240 2 9 0.000000591 0.000001636 0.000002057 3 9 -0.000002180 0.000000275 0.000000381 4 8 -0.000007764 -0.000010210 0.000001544 5 7 0.000014596 -0.000025599 -0.000023685 6 7 -0.000001793 0.000003946 0.000006298 7 7 -0.000000437 0.000000224 0.000001715 8 7 0.000009313 0.000012035 0.000007084 9 7 -0.015241539 0.008880605 -0.013704773 10 6 0.000000872 -0.000000170 0.000001273 11 6 -0.000003858 0.000011416 0.000009250 12 6 0.000001171 0.000013975 0.000007757 13 6 0.000000018 0.000024731 0.000006089 14 6 0.000002227 0.000030589 0.000004855 15 6 0.000010580 -0.000000856 0.000001659 16 6 0.000003640 -0.000041005 -0.000008314 17 6 -0.000015007 -0.000012288 -0.000003560 18 6 0.000015006 0.000008826 -0.000002893 19 6 0.014944936 -0.008710850 0.013434443 20 6 -0.000036148 0.000008068 -0.000028065 21 6 0.000043615 0.000004365 0.000072606 22 6 -0.000185392 0.000078715 0.000088365 23 6 0.000341055 -0.000202784 0.000309562 24 6 0.000048602 0.000009736 -0.000219122 25 6 0.000054357 -0.000059482 0.000015291 26 6 -0.000011931 -0.000025097 -0.000010082 27 6 0.000006785 0.000012883 0.000005157 28 6 0.000001652 0.000002359 0.000000378 29 6 -0.000001475 0.000000155 0.000000195 30 6 0.000003051 0.000006329 0.000002810 31 6 -0.000004021 -0.000005383 -0.000002070 32 1 0.000001868 -0.000002342 -0.000000873 33 1 0.000003819 -0.000004764 -0.000004014 34 1 0.000004520 0.000003797 -0.000003834 35 1 -0.000010205 -0.000012761 -0.000000571 36 1 -0.000003137 -0.000009459 -0.000001480 37 1 0.000008224 -0.000006229 0.000005351 38 1 0.000001631 0.000000960 -0.000007159 39 1 -0.000010602 -0.000006818 -0.000000807 40 1 0.000004869 -0.000005740 0.000004728 41 1 -0.000000253 0.000000455 -0.000000388 42 1 0.000000110 0.000002531 0.000001086 43 1 -0.000000998 0.000000065 0.000000411 44 1 -0.000000486 0.000000325 0.000004402 45 1 0.000004238 -0.000001098 0.000000587 46 1 -0.000001595 0.000000852 -0.000000311 47 1 -0.000001495 0.000001390 -0.000000076 48 1 -0.000001152 0.000002007 0.000001500 ------------------------------------------------------------------- Cartesian Forces: Max 0.015241539 RMS 0.002607525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022338037 RMS 0.001385736 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312208 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27643 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24702 -0.00002 0.00000 -0.00004 -0.00004 3.24698 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84017 -0.00001 0.00000 -0.00001 -0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46163 -0.00001 0.00000 -0.00002 -0.00002 2.46162 R14 2.60714 -0.00001 0.00000 -0.00002 -0.00002 2.60713 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06406 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78695 -0.00003 0.00000 -0.00007 -0.00007 2.78687 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64585 0.00006 0.00000 0.00013 0.00013 2.64598 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61837 -0.00008 0.00000 -0.00017 -0.00017 2.61820 R36 2.04931 -0.00001 0.00000 -0.00001 -0.00001 2.04929 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64356 0.00016 0.00000 0.00035 0.00035 2.64391 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04760 0.00000 0.00000 -0.00001 -0.00001 2.04759 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86181 0.00001 0.00000 0.00001 0.00001 1.86182 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25688 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95816 -0.00001 0.00000 -0.00003 -0.00003 1.95814 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90184 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85920 0.00000 0.00000 0.00000 0.00000 1.85920 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92947 0.00000 0.00000 0.00000 0.00000 1.92948 A23 1.86904 0.00000 0.00000 0.00000 0.00000 1.86904 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90795 0.00000 0.00000 0.00000 0.00000 1.90795 A26 1.92723 0.00000 0.00000 0.00000 0.00000 1.92723 A27 1.94384 0.00000 0.00000 0.00000 0.00000 1.94383 A28 1.92704 0.00001 0.00000 0.00001 0.00001 1.92705 A29 1.88464 0.00000 0.00000 0.00000 0.00000 1.88464 A30 1.91486 0.00000 0.00000 -0.00001 -0.00001 1.91486 A31 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88969 0.00000 0.00000 -0.00001 -0.00001 1.88969 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14499 -0.00001 0.00000 -0.00001 -0.00001 2.14498 A41 2.15351 0.00000 0.00000 0.00001 0.00001 2.15352 A42 1.92611 -0.00001 0.00000 -0.00002 -0.00002 1.92608 A43 2.10986 0.00000 0.00000 0.00001 0.00001 2.10987 A44 2.24700 0.00000 0.00000 0.00001 0.00001 2.24701 A45 1.99275 0.00002 0.00000 0.00004 0.00004 1.99279 A46 2.08176 -0.00001 0.00000 -0.00001 -0.00001 2.08175 A47 2.20862 -0.00001 0.00000 -0.00002 -0.00002 2.20860 A48 2.11358 -0.00002 0.00000 -0.00005 -0.00005 2.11353 A49 2.09064 -0.00002 0.00000 -0.00005 -0.00005 2.09058 A50 2.07897 0.00005 0.00000 0.00011 0.00011 2.07908 A51 2.10655 0.00001 0.00000 0.00001 0.00001 2.10656 A52 2.10013 0.00001 0.00000 0.00001 0.00001 2.10014 A53 2.07636 -0.00001 0.00000 -0.00003 -0.00003 2.07633 A54 2.08828 -0.00005 0.00000 -0.00011 -0.00011 2.08818 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09520 0.00002 0.00000 0.00006 0.00006 2.09525 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09351 -0.00002 0.00000 -0.00003 -0.00003 2.09348 A59 2.09775 0.00004 0.00000 0.00009 0.00009 2.09784 A60 2.08847 -0.00005 0.00000 -0.00011 -0.00011 2.08836 A61 2.09503 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A64 2.08505 0.00001 0.00000 0.00001 0.00001 2.08506 A65 2.09182 -0.00001 0.00000 -0.00002 -0.00002 2.09179 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14105 -0.00001 0.00000 -0.00002 -0.00002 3.14104 A85 3.14235 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00032 0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.12685 0.00001 0.00000 0.00003 0.00003 3.12687 D3 0.00791 0.00000 0.00000 0.00000 0.00000 0.00791 D4 -3.11336 0.00001 0.00000 0.00001 0.00001 -3.11335 D5 1.25109 0.00000 0.00000 0.00000 0.00000 1.25109 D6 -0.86319 0.00000 0.00000 -0.00001 -0.00001 -0.86319 D7 -2.96349 0.00000 0.00000 0.00000 0.00000 -2.96350 D8 0.00552 0.00000 0.00000 0.00000 0.00000 0.00552 D9 3.08518 0.00001 0.00000 0.00001 0.00001 3.08519 D10 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D11 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D12 -3.07970 -0.00001 0.00000 -0.00002 -0.00002 -3.07971 D13 0.06884 -0.00001 0.00000 -0.00002 -0.00002 0.06882 D14 -1.58825 -0.00001 0.00000 -0.00001 -0.00001 -1.58827 D15 2.55322 -0.00001 0.00000 -0.00002 -0.00002 2.55321 D16 0.50900 -0.00001 0.00000 -0.00001 -0.00001 0.50899 D17 1.47790 0.00000 0.00000 0.00000 0.00000 1.47790 D18 -0.66381 0.00000 0.00000 0.00000 0.00000 -0.66381 D19 -2.70804 0.00000 0.00000 0.00000 0.00000 -2.70803 D20 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D21 3.13194 0.00000 0.00000 0.00000 0.00000 3.13194 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D24 0.00467 0.00000 0.00000 0.00000 0.00000 0.00467 D25 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.13492 -0.00001 0.00000 -0.00002 -0.00002 -3.13495 D28 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D29 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D30 0.94553 0.00000 0.00000 0.00000 0.00000 0.94552 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06835 D32 -1.09884 0.00000 0.00000 0.00000 0.00000 -1.09884 D33 3.07078 0.00000 0.00000 0.00000 0.00000 3.07078 D34 -1.08959 0.00000 0.00000 0.00001 0.00001 -1.08958 D35 1.02642 0.00000 0.00000 0.00000 0.00000 1.02642 D36 -1.11714 0.00000 0.00000 0.00000 0.00000 -1.11715 D37 1.00567 0.00000 0.00000 0.00001 0.00001 1.00568 D38 3.12168 0.00000 0.00000 0.00000 0.00000 3.12168 D39 -1.03992 0.00000 0.00000 0.00000 0.00000 -1.03992 D40 1.09199 0.00000 0.00000 0.00000 0.00000 1.09199 D41 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D42 3.12958 0.00000 0.00000 0.00000 0.00000 3.12957 D43 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02170 D44 1.04120 0.00000 0.00000 0.00000 0.00000 1.04119 D45 1.02521 0.00000 0.00000 0.00000 0.00000 1.02521 D46 -3.12606 0.00000 0.00000 0.00000 0.00000 -3.12606 D47 -1.06317 0.00000 0.00000 0.00000 0.00000 -1.06317 D48 -0.02878 -0.00001 0.00000 -0.00003 -0.00003 -0.02881 D49 -3.13847 0.00000 0.00000 -0.00001 -0.00001 -3.13848 D50 2.04393 -0.00001 0.00000 -0.00003 -0.00003 2.04390 D51 -1.06575 -0.00001 0.00000 -0.00001 -0.00001 -1.06577 D52 -2.13051 -0.00001 0.00000 -0.00003 -0.00003 -2.13054 D53 1.04298 -0.00001 0.00000 -0.00001 -0.00001 1.04297 D54 1.00566 0.00000 0.00000 0.00000 0.00000 1.00566 D55 3.10250 0.00000 0.00000 0.00000 0.00000 3.10251 D56 -1.08951 0.00000 0.00000 0.00000 0.00000 -1.08950 D57 -1.13327 0.00000 0.00000 -0.00001 -0.00001 -1.13327 D58 0.96357 0.00000 0.00000 0.00000 0.00000 0.96357 D59 3.05475 0.00000 0.00000 0.00000 0.00000 3.05474 D60 3.08337 0.00000 0.00000 0.00000 0.00000 3.08337 D61 -1.10298 0.00000 0.00000 0.00000 0.00000 -1.10298 D62 0.98820 0.00000 0.00000 0.00000 0.00000 0.98820 D63 2.37403 -0.00002 0.00000 -0.00005 -0.00005 2.37397 D64 -0.78408 -0.00001 0.00000 -0.00002 -0.00002 -0.78411 D65 -1.76029 -0.00002 0.00000 -0.00006 -0.00006 -1.76035 D66 1.36478 -0.00001 0.00000 -0.00002 -0.00002 1.36476 D67 0.31423 -0.00002 0.00000 -0.00006 -0.00006 0.31417 D68 -2.84388 -0.00001 0.00000 -0.00003 -0.00003 -2.84391 D69 -0.01444 0.00000 0.00000 0.00000 0.00000 -0.01443 D70 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D71 3.10480 -0.00001 0.00000 -0.00001 -0.00001 3.10479 D72 -0.02621 -0.00001 0.00000 -0.00001 -0.00001 -0.02622 D73 2.84181 -0.00004 0.00000 -0.00009 -0.00009 2.84173 D74 -0.29798 -0.00004 0.00000 -0.00009 -0.00009 -0.29807 D75 -0.31085 -0.00004 0.00000 -0.00009 -0.00009 -0.31093 D76 2.83255 -0.00004 0.00000 -0.00009 -0.00009 2.83246 D77 3.13196 0.00000 0.00000 0.00000 0.00000 3.13196 D78 -0.02850 0.00000 0.00000 0.00000 0.00000 -0.02849 D79 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 D80 3.11131 0.00000 0.00000 0.00000 0.00000 3.11131 D81 -3.13556 0.00000 0.00000 0.00000 0.00000 -3.13556 D82 -0.00029 0.00000 0.00000 -0.00001 -0.00001 -0.00029 D83 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D84 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14012 D85 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D86 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D87 -3.11582 0.00000 0.00000 0.00000 0.00000 -3.11583 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13861 0.00000 0.00000 0.00001 0.00001 3.13862 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00658 0.00000 0.00000 0.00000 0.00000 0.00659 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D94 0.00217 0.00000 0.00000 0.00001 0.00001 0.00218 D95 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00439 D96 3.13996 0.00000 0.00000 0.00001 0.00001 3.13997 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13885 -0.00001 0.00000 -0.00001 -0.00001 3.13884 D100 0.00360 0.00000 0.00000 -0.00001 -0.00001 0.00359 D101 -3.10974 0.00001 0.00000 0.00002 0.00002 -3.10972 D102 0.02592 0.00001 0.00000 0.00001 0.00001 0.02593 D103 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D104 3.13732 0.00000 0.00000 -0.00001 -0.00001 3.13731 D105 -0.02259 -0.00001 0.00000 -0.00001 -0.00001 -0.02260 D106 3.10855 -0.00001 0.00000 -0.00002 -0.00002 3.10854 D107 -3.13322 0.00000 0.00000 0.00000 0.00000 -3.13322 D108 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00394 0.00000 0.00000 0.00000 0.00000 0.00395 D112 -3.13579 0.00000 0.00000 0.00001 0.00001 -3.13578 D113 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D121 3.13227 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00837 0.00000 0.00000 -0.00001 -0.00001 -0.00838 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022338 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032951 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.433745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994001 7.921887 6.673626 2 9 0 -2.010592 10.814631 2.839162 3 9 0 2.400581 9.472022 -0.008933 4 8 0 1.072501 8.392315 4.463255 5 7 0 1.122286 11.162707 5.087395 6 7 0 2.149644 10.896849 5.925479 7 7 0 2.716492 12.532121 4.469725 8 7 0 -0.510330 7.360188 6.486322 9 7 0 3.778739 4.298321 11.973836 10 6 0 3.076684 11.742664 5.516213 11 6 0 1.480808 12.132733 4.228011 12 6 0 -0.102751 10.394591 5.143652 13 6 0 -0.064920 9.168436 4.190322 14 6 0 -1.365496 8.318845 4.370739 15 6 0 -1.375026 7.103913 3.431778 16 6 0 -1.498340 7.858344 5.798919 17 6 0 -2.209996 7.231913 8.038022 18 6 0 -0.890578 7.007410 7.764737 19 6 0 2.999178 4.752917 11.272723 20 6 0 0.110632 6.432049 8.682031 21 6 0 -0.114116 6.389696 10.063418 22 6 0 0.827280 5.836952 10.916553 23 6 0 2.019243 5.323221 10.392707 24 6 0 2.259622 5.368318 9.015154 25 6 0 1.308750 5.919814 8.170767 26 6 0 0.058575 9.653532 2.748519 27 6 0 1.182050 9.326648 1.991354 28 6 0 1.304709 9.802127 0.695915 29 6 0 0.343365 10.604264 0.103725 30 6 0 -0.783167 10.936659 0.847790 31 6 0 -0.904074 10.460248 2.141833 32 1 0 4.044948 11.796418 5.993283 33 1 0 0.818955 12.512109 3.462826 34 1 0 0.912889 7.953543 5.317788 35 1 0 -2.220334 8.956840 4.135738 36 1 0 -2.758924 7.016461 8.942513 37 1 0 -1.022995 6.806320 10.483381 38 1 0 0.647735 5.809512 11.985108 39 1 0 3.184275 4.971080 8.612379 40 1 0 1.489038 5.951011 7.102790 41 1 0 1.956300 8.706551 2.422561 42 1 0 0.474248 10.958813 -0.911364 43 1 0 -1.567172 11.561016 0.436331 44 1 0 -0.941512 11.046568 4.897632 45 1 0 -0.211279 10.059019 6.175404 46 1 0 -0.494632 6.483327 3.611196 47 1 0 -2.270666 6.501303 3.599312 48 1 0 -1.367991 7.426782 2.388333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902874 0.000000 3 F 8.727029 5.419659 0.000000 4 O 4.652255 4.243908 4.788531 0.000000 5 N 5.473834 3.871773 5.519512 2.840264 0.000000 6 N 5.988923 5.180702 6.108220 3.093708 1.352232 7 N 7.662974 5.287138 5.433451 4.454295 2.190504 8 N 2.553274 5.242685 7.424391 2.768292 4.368247 9 N 9.332334 12.626200 13.124528 8.971808 10.079663 10 C 7.265752 5.823077 6.011670 4.043552 2.083245 11 C 6.613332 3.981980 5.086951 3.769985 1.344630 12 C 4.100538 3.021087 5.802322 2.419353 1.447025 13 C 4.037350 2.884655 4.878997 1.403775 2.488234 14 C 2.848314 2.998471 5.890219 2.440857 3.845803 15 C 3.714800 3.811111 5.630421 2.952002 5.044942 16 C 1.733826 4.214522 7.178906 2.945903 4.277003 17 C 1.718226 6.316943 9.540912 4.990018 5.938135 18 C 2.539917 6.325398 8.794088 4.083066 5.337253 19 C 8.192206 11.531137 12.243530 7.957773 9.103099 20 C 3.986483 7.605638 9.487790 4.750359 6.026937 21 C 4.704470 8.681391 10.829437 6.064683 7.005079 22 C 6.078780 9.903285 11.621328 6.945147 7.901252 23 C 6.761452 10.171097 11.205003 6.743446 7.940433 24 C 6.293172 9.275772 9.914354 5.592281 7.091951 25 C 4.976282 7.962618 8.984307 4.462591 6.085218 26 C 5.265290 2.374410 3.622359 2.357760 2.979837 27 C 6.429341 3.622960 2.346721 2.644858 3.600021 28 C 7.599161 4.075524 1.344141 4.029186 4.601038 29 C 7.841987 3.614967 2.350915 4.942657 5.074992 30 C 6.922211 2.342440 3.607685 4.794661 4.653611 31 C 5.598948 1.355079 4.064865 3.684046 3.643613 32 H 8.063600 6.897967 6.643295 4.771200 3.124768 33 H 6.776283 3.358084 4.878195 4.247099 2.133569 34 H 4.135588 4.782903 5.735239 0.973768 3.224230 35 H 2.847905 2.275190 6.228689 3.356891 4.116382 36 H 2.454161 7.227516 10.619730 6.052813 6.864188 37 H 4.432108 8.687692 11.354096 6.568744 7.259270 38 H 6.777625 10.759473 12.662680 7.964269 8.744161 39 H 7.115976 9.719248 9.757032 5.777514 7.417113 40 H 4.915909 7.353960 7.987805 3.619477 5.599830 41 H 6.572118 4.511518 2.587566 2.245946 3.718819 42 H 8.876021 4.501296 2.595320 5.985929 6.037104 43 H 7.360907 2.554860 4.506132 5.764083 5.387413 44 H 4.138901 2.331099 6.141919 3.360059 2.075755 45 H 3.543882 3.865099 6.738873 2.712462 2.044574 46 H 4.206516 4.653425 5.515423 2.612689 5.166254 47 H 3.463045 4.387512 6.607961 3.936888 5.954426 48 H 4.610073 3.477601 4.912436 3.345677 5.238659 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460714 6.420899 0.000000 9 N 9.098194 11.190867 7.608150 0.000000 10 C 1.319964 1.359455 5.745770 9.879879 0.000000 11 C 2.203667 1.320929 5.642852 11.254168 2.087687 12 C 2.436555 3.601575 3.343125 9.943937 3.473458 13 C 3.301889 4.373637 2.956309 9.953633 4.272506 14 C 4.628123 5.867207 2.475080 10.021718 5.724300 15 C 5.747017 6.876285 3.184905 10.363368 6.758743 16 C 4.749349 6.432399 1.302631 8.868536 6.008220 17 C 6.074624 8.068162 2.305015 7.743484 7.392928 18 C 5.268164 7.374991 1.379633 6.845304 6.574014 19 C 8.189177 10.338120 6.482603 1.142774 9.055384 20 C 5.629439 7.857793 2.463366 5.370641 6.857295 21 C 6.523923 8.776738 3.727527 4.814339 7.714438 22 C 7.229248 9.484514 4.872001 3.492327 8.312697 23 C 7.144121 9.356075 5.080140 2.578025 8.130660 24 C 6.334259 8.496454 4.246784 3.493767 7.317272 25 C 5.524427 7.707273 2.867243 4.815954 6.639114 26 C 4.001435 4.279410 4.422019 11.297096 4.597128 27 C 4.345010 4.332654 5.189976 11.475052 4.674548 28 C 5.409313 4.866995 6.541120 12.790786 5.490069 29 C 6.102546 5.330133 7.210435 13.873220 6.169442 30 C 5.863948 5.283136 6.682711 13.735625 6.110832 31 C 4.881781 4.777053 5.351634 12.512648 5.373776 32 H 2.099047 2.151112 6.377599 9.594755 1.080750 33 H 3.231788 2.148230 6.119707 12.192781 3.147345 34 H 3.249908 4.993554 1.934708 8.116447 4.367931 35 H 5.105243 6.104624 3.316422 10.914506 6.142062 36 H 6.946506 8.967080 3.347716 7.701833 8.254141 37 H 6.897285 9.106735 4.067687 5.618556 8.114655 38 H 8.053312 10.293407 5.829439 3.476638 9.107617 39 H 6.588219 8.634220 4.886518 3.479279 7.446622 40 H 5.126770 7.193795 2.522555 5.630382 6.211368 41 H 4.135846 4.404970 4.940760 10.676170 4.477044 42 H 7.039404 6.038135 8.285243 14.876497 6.978599 43 H 6.662325 5.963312 7.440851 14.643753 6.885027 44 H 3.261002 3.971268 4.037234 10.857821 4.124693 45 H 2.517613 4.194928 2.733092 9.095476 3.752318 46 H 5.641566 6.901905 3.005907 9.642079 6.636566 47 H 6.653647 7.874016 3.488738 10.563195 7.729200 48 H 6.076720 6.861464 4.187306 11.320687 6.940145 11 12 13 14 15 11 C 0.000000 12 C 2.523330 0.000000 13 C 3.343314 1.553617 0.000000 14 C 4.761046 2.549636 1.563922 0.000000 15 C 5.837706 3.921449 2.560083 1.535512 0.000000 16 C 5.441826 2.968096 2.521630 1.506455 2.487515 17 C 7.221928 4.777070 4.812096 3.917086 4.683059 18 C 6.663395 4.354740 4.257721 3.669418 4.361025 19 C 10.314800 8.889092 8.890776 8.910869 9.281232 20 C 7.362980 5.316710 5.262516 4.932158 5.497612 21 C 8.341357 6.343770 6.497467 6.139557 6.788126 22 C 9.208721 7.413732 7.558901 7.335921 7.904252 23 C 9.201242 7.600937 7.589400 7.529563 7.946476 24 C 8.323497 6.769990 6.566841 6.589209 6.884552 25 C 7.360387 5.583851 5.318313 5.229450 5.573398 26 C 3.218397 2.512341 1.526226 2.537906 3.003766 27 C 3.600834 3.567660 2.532870 3.628654 3.681577 28 C 4.235380 4.702587 3.806354 4.778541 4.684686 29 C 4.543097 5.063975 4.350698 5.133299 5.126525 30 C 4.240527 4.383062 3.849027 4.427553 4.660174 31 C 3.582877 3.107627 2.563058 3.125146 3.626394 32 H 3.131151 4.459865 5.200766 6.633179 7.612952 33 H 1.080501 2.856326 3.534209 4.814520 5.836361 34 H 4.356120 2.649635 1.924384 2.494270 3.084390 35 H 4.877833 2.750850 2.166463 1.092251 2.154865 36 H 8.147275 5.735710 5.871283 4.953682 5.682519 37 H 8.588909 6.498865 6.789704 6.306300 7.066654 38 H 10.042395 8.269928 8.517566 8.266103 8.884059 39 H 8.568183 7.228491 6.908665 7.063954 7.223215 40 H 6.817485 5.110520 4.609672 4.606419 4.796705 41 H 3.901854 3.807034 2.724638 3.870406 3.832063 42 H 5.366976 6.108559 5.433540 6.185039 6.094501 43 H 4.898355 5.065959 4.698260 5.102148 5.373582 44 H 2.737842 1.090468 2.189996 2.810312 4.228616 45 H 3.309952 1.090367 2.180621 2.759935 4.196957 46 H 6.016528 4.219002 2.780261 2.168970 1.091976 47 H 6.795721 4.716199 3.511155 2.172070 1.092418 48 H 5.800522 4.242701 2.824628 2.173872 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431554 0.000000 18 C 2.226635 1.365998 0.000000 19 C 7.735236 6.613940 5.702535 0.000000 20 C 3.596588 2.537685 1.474751 4.227868 0.000000 21 C 4.717940 3.033855 2.503677 3.719416 1.400192 22 C 5.973668 4.410998 3.775573 2.453391 2.420912 23 C 6.316893 5.203279 4.267292 1.435251 2.792617 24 C 5.537750 4.940168 3.764827 2.454033 2.420878 25 C 4.154915 3.757765 2.486919 3.720393 1.399736 26 C 3.866733 6.244157 5.750243 10.262808 6.751831 27 C 4.882413 7.242658 6.557942 10.505465 7.368297 28 C 6.138080 8.536140 7.911888 11.842070 8.749931 29 C 6.585377 8.991411 8.552841 12.885578 9.541953 30 C 5.873769 8.213429 7.955796 12.697402 9.081063 31 C 4.527398 6.847819 6.598433 11.453478 7.747916 32 H 6.802517 8.008744 7.101553 8.864368 7.175281 33 H 5.699537 7.614948 7.192403 11.222875 8.044187 34 H 2.460605 4.203907 3.183586 7.075158 3.778451 35 H 2.119938 4.266532 4.328760 9.790445 5.698837 36 H 3.489989 1.079743 2.208609 6.611297 2.940024 37 H 4.824613 2.751342 2.729285 4.584474 2.161030 38 H 6.860925 5.076351 4.648967 2.674540 3.403873 39 H 6.178894 5.877024 4.633526 2.675685 3.403904 40 H 3.776562 4.024701 2.686396 4.593941 2.150675 41 H 4.904466 7.146047 6.287340 9.749061 6.910920 42 H 7.650615 10.059148 9.630735 13.904689 10.614002 43 H 6.517044 8.771548 8.654400 13.587831 9.854588 44 H 3.359635 5.101245 4.953553 9.786770 6.059907 45 H 2.577060 3.931507 3.507099 8.027728 4.420602 46 H 2.772044 4.806209 4.205156 8.596512 5.107087 47 H 2.697465 4.498846 4.417189 9.471502 5.613325 48 H 3.440252 5.715412 5.413827 10.254468 6.541136 21 22 23 24 25 21 C 0.000000 22 C 1.385493 0.000000 23 C 2.407700 1.399682 0.000000 24 C 2.788674 2.426219 1.399096 0.000000 25 C 2.414014 2.788910 2.407850 1.386108 0.000000 26 C 8.011879 9.048424 9.001635 7.904327 6.701072 27 C 8.687000 9.589735 9.344039 8.134084 7.057459 28 C 10.070148 10.973240 10.705090 9.475245 8.422932 29 C 10.824387 11.827032 11.685938 10.511933 9.378337 30 C 10.298073 11.400900 11.422330 10.342670 9.119805 31 C 8.941193 10.068176 10.149471 9.120267 7.865124 32 H 7.943327 8.373005 8.084596 7.323903 6.838325 33 H 9.051098 10.005790 10.057040 9.161747 8.115600 34 H 5.101114 5.986105 5.822149 4.708248 3.525940 35 H 6.794393 8.062326 8.386111 7.533671 6.161121 36 H 2.940115 4.260156 5.272666 5.282751 4.283012 37 H 1.084438 2.133267 3.385708 3.872869 3.401633 38 H 2.147073 1.083881 2.157139 3.407852 3.872764 39 H 3.872644 3.407988 2.156589 1.083979 2.147723 40 H 3.395271 3.872431 3.390987 2.142538 1.083537 41 H 8.248463 9.036436 8.658760 7.395816 6.420833 42 H 11.902472 12.894096 12.725130 11.531563 10.419837 43 H 11.024279 12.179218 12.284213 11.251225 9.995779 44 H 7.004027 8.154517 8.468686 7.709979 6.485422 45 H 5.346964 6.432958 6.722251 6.014334 4.839936 46 H 6.464111 7.452080 7.324910 6.167003 4.935527 47 H 6.815265 7.973748 8.120433 7.151120 5.835114 48 H 7.845680 8.948593 8.942502 7.830173 6.547705 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442891 2.786028 2.381062 1.390394 0.000000 31 C 1.394830 2.378992 2.720758 2.393894 1.384244 32 H 5.568808 5.505578 6.288738 7.057609 7.108163 33 H 3.043004 3.527638 3.903301 3.892252 3.447790 34 H 3.197023 3.608743 4.993245 5.876830 5.635288 35 H 2.757387 4.038732 4.997282 5.054076 4.098260 36 H 7.297808 8.317864 9.606218 10.030987 9.208480 37 H 8.312911 9.128461 10.497026 11.136812 10.486268 38 H 10.021885 10.608057 11.992434 12.815988 12.344025 39 H 8.128973 8.174219 9.462673 10.592484 10.564921 40 H 5.891906 6.133184 7.477507 8.482467 8.315324 41 H 2.145782 1.081630 2.146198 3.402922 3.867553 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868942 3.377688 2.162441 1.083413 44 H 2.749438 3.989247 4.924284 4.982779 4.054426 45 H 3.461327 4.470348 5.691135 6.121292 5.429620 46 H 3.331734 3.676904 4.769793 5.476012 5.248983 47 H 4.010706 4.742294 5.666433 5.990540 5.427329 48 H 2.668940 3.204652 3.955992 4.271366 3.877438 31 32 33 34 35 31 C 0.000000 32 H 6.411851 0.000000 33 H 2.987305 4.162025 0.000000 34 H 4.435269 5.003376 4.922422 0.000000 35 H 2.822841 7.125126 4.725466 3.495845 0.000000 36 H 7.845342 8.822619 8.545779 5.243946 5.211548 37 H 9.107511 8.411070 9.232389 5.634458 6.808151 38 H 10.996705 9.126120 10.843589 7.008590 8.929955 39 H 9.418786 7.361091 9.432908 4.990853 8.070712 40 H 7.118377 6.475528 7.533017 2.743777 5.621196 41 H 3.366898 5.163311 4.105847 3.168291 4.521271 42 H 3.386790 7.818288 4.654578 6.930107 6.061510 43 H 2.135445 7.901330 3.969616 6.556919 4.570992 44 H 2.817730 5.160185 2.702910 3.630722 2.565703 45 H 4.112256 4.600781 3.799620 2.536196 3.067790 46 H 4.259409 7.383160 6.172012 2.656145 3.061283 47 H 4.434530 8.582326 6.759747 3.898356 2.513950 48 H 3.078619 7.835132 5.638956 3.749880 2.474064 36 37 38 39 40 36 H 0.000000 37 H 2.330640 0.000000 38 H 4.724345 2.457672 0.000000 39 H 6.293980 4.956801 4.302593 0.000000 40 H 4.750257 4.297703 4.956293 2.472439 0.000000 41 H 8.221892 8.801357 10.077077 7.333179 5.451227 42 H 11.094793 12.219867 13.887562 11.571468 9.504448 43 H 9.717427 11.128633 13.090449 11.526112 9.233323 44 H 5.992146 7.013340 8.954596 8.230008 6.060940 45 H 4.837825 5.458718 7.249060 6.584509 4.541679 46 H 5.816716 6.900030 8.478291 6.390076 4.050868 47 H 5.390138 7.002865 8.906022 7.564973 5.168419 48 H 6.712700 8.126118 9.938652 8.092734 5.706717 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950549 2.519192 0.000000 44 H 4.472021 5.979675 4.534238 0.000000 45 H 4.539978 7.176480 6.085343 1.772342 0.000000 46 H 3.516055 6.436012 6.083834 4.762120 4.409198 47 H 4.910713 6.910148 6.008331 4.910369 4.851255 48 H 3.562288 5.172725 4.576230 4.425079 4.754847 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774333 1.771384 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321785 0.0730477 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 3127.1131825505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0707216223 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000472 0.000268 -0.000401 Rot= 1.000000 -0.000002 0.000016 0.000014 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3662 3463. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3645 3585. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390300 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000983 0.000043985 -0.000020539 2 9 0.000001173 0.000003191 -0.000000107 3 9 0.000000845 -0.000000472 -0.000001970 4 8 -0.000003028 -0.000002931 -0.000008562 5 7 0.000016607 -0.000022992 -0.000023784 6 7 -0.000002676 0.000005356 0.000004485 7 7 0.000003038 0.000001823 0.000001835 8 7 -0.000003592 0.000027756 0.000005231 9 7 0.029603889 -0.017255475 0.026611177 10 6 0.000001049 0.000000689 0.000000326 11 6 -0.000005012 0.000008124 0.000011370 12 6 -0.000001561 0.000010807 0.000008158 13 6 -0.000004863 0.000018126 0.000007708 14 6 0.000002853 0.000025504 0.000008500 15 6 0.000011849 0.000004770 -0.000001154 16 6 -0.000032918 -0.000025961 -0.000020392 17 6 0.000013503 -0.000023838 -0.000008471 18 6 -0.000022446 0.000007821 0.000010455 19 6 -0.029025589 0.016915408 -0.026095176 20 6 0.000060482 -0.000039160 0.000053425 21 6 -0.000044667 0.000074695 -0.000130744 22 6 0.000363244 -0.000157018 -0.000173497 23 6 -0.000666009 0.000386570 -0.000604900 24 6 -0.000085207 -0.000002257 0.000424866 25 6 -0.000141751 0.000034654 -0.000041889 26 6 -0.000009389 -0.000023855 -0.000007613 27 6 0.000006115 0.000014004 0.000004053 28 6 -0.000001737 0.000003211 0.000001876 29 6 -0.000000315 -0.000000135 -0.000000425 30 6 0.000002034 0.000006530 0.000002970 31 6 -0.000004260 -0.000005454 -0.000001514 32 1 0.000002070 -0.000002258 -0.000000886 33 1 0.000003587 -0.000004920 -0.000003959 34 1 -0.000005383 -0.000004579 0.000009799 35 1 -0.000009772 -0.000013041 -0.000002022 36 1 0.000002767 -0.000010711 -0.000005124 37 1 -0.000017059 0.000008606 -0.000012695 38 1 0.000000755 -0.000001219 0.000012657 39 1 0.000008200 -0.000013587 -0.000005069 40 1 -0.000015241 0.000005390 -0.000012960 41 1 -0.000000869 0.000000283 0.000000378 42 1 0.000000130 0.000002509 0.000000856 43 1 -0.000001012 0.000000171 0.000000292 44 1 -0.000000326 0.000000564 0.000004398 45 1 0.000003339 -0.000003500 -0.000000619 46 1 -0.000001409 0.000000574 0.000000117 47 1 -0.000001665 0.000002073 0.000001199 48 1 -0.000000758 0.000000172 -0.000002059 ------------------------------------------------------------------- Cartesian Forces: Max 0.029603889 RMS 0.005064359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043385446 RMS 0.002691389 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312152 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27643 R2 3.24698 0.00004 0.00000 0.00004 0.00004 3.24702 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84015 0.00001 0.00000 0.00001 0.00001 1.84017 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46162 0.00002 0.00000 0.00002 0.00002 2.46163 R14 2.60713 0.00001 0.00000 0.00001 0.00001 2.60714 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95538 -0.00001 0.00000 -0.00001 -0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78687 0.00006 0.00000 0.00007 0.00007 2.78694 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64598 -0.00012 0.00000 -0.00013 -0.00013 2.64585 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61820 0.00015 0.00000 0.00017 0.00017 2.61837 R36 2.04929 0.00001 0.00000 0.00002 0.00002 2.04931 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64391 -0.00030 0.00000 -0.00035 -0.00035 2.64356 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04759 0.00001 0.00000 0.00001 0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86182 -0.00001 0.00000 -0.00001 -0.00001 1.86181 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25689 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95814 0.00002 0.00000 0.00003 0.00003 1.95816 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90184 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85920 0.00000 0.00000 0.00000 0.00000 1.85920 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92948 -0.00001 0.00000 -0.00001 -0.00001 1.92947 A23 1.86904 0.00000 0.00000 0.00000 0.00000 1.86904 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90795 0.00000 0.00000 0.00000 0.00000 1.90794 A26 1.92723 0.00001 0.00000 0.00001 0.00001 1.92724 A27 1.94383 0.00000 0.00000 0.00000 0.00000 1.94383 A28 1.92705 -0.00001 0.00000 -0.00002 -0.00002 1.92703 A29 1.88464 0.00001 0.00000 0.00001 0.00001 1.88465 A30 1.91486 0.00001 0.00000 0.00001 0.00001 1.91487 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90258 A32 1.88969 0.00000 0.00000 0.00000 0.00000 1.88969 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14498 0.00001 0.00000 0.00002 0.00002 2.14500 A41 2.15352 -0.00001 0.00000 -0.00001 -0.00001 2.15351 A42 1.92608 0.00002 0.00000 0.00002 0.00002 1.92610 A43 2.10987 0.00000 0.00000 -0.00001 -0.00001 2.10987 A44 2.24701 -0.00001 0.00000 -0.00001 -0.00001 2.24700 A45 1.99279 -0.00003 0.00000 -0.00003 -0.00003 1.99275 A46 2.08175 0.00001 0.00000 0.00001 0.00001 2.08176 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20862 A48 2.11353 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09058 0.00004 0.00000 0.00005 0.00005 2.09063 A50 2.07908 -0.00009 0.00000 -0.00010 -0.00010 2.07897 A51 2.10656 -0.00001 0.00000 -0.00001 -0.00001 2.10655 A52 2.10014 -0.00001 0.00000 -0.00002 -0.00002 2.10013 A53 2.07633 0.00003 0.00000 0.00003 0.00003 2.07636 A54 2.08818 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09348 0.00003 0.00000 0.00003 0.00003 2.09351 A59 2.09784 -0.00007 0.00000 -0.00008 -0.00008 2.09776 A60 2.08836 0.00009 0.00000 0.00011 0.00011 2.08847 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A64 2.08506 -0.00001 0.00000 -0.00001 -0.00001 2.08505 A65 2.09179 0.00002 0.00000 0.00003 0.00003 2.09182 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14104 0.00002 0.00000 0.00002 0.00002 3.14105 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14235 D1 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D2 3.12687 0.00001 0.00000 0.00001 0.00001 3.12689 D3 0.00791 0.00000 0.00000 0.00000 0.00000 0.00792 D4 -3.11335 0.00001 0.00000 0.00001 0.00001 -3.11334 D5 1.25109 0.00000 0.00000 0.00000 0.00000 1.25109 D6 -0.86319 0.00000 0.00000 0.00000 0.00000 -0.86319 D7 -2.96350 0.00000 0.00000 0.00000 0.00000 -2.96350 D8 0.00552 0.00000 0.00000 0.00000 0.00000 0.00552 D9 3.08519 0.00001 0.00000 0.00001 0.00001 3.08520 D10 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D11 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D12 -3.07971 -0.00001 0.00000 -0.00001 -0.00001 -3.07972 D13 0.06882 -0.00001 0.00000 -0.00001 -0.00001 0.06881 D14 -1.58827 -0.00001 0.00000 -0.00001 -0.00001 -1.58827 D15 2.55321 -0.00001 0.00000 -0.00001 -0.00001 2.55320 D16 0.50899 -0.00001 0.00000 -0.00001 -0.00001 0.50898 D17 1.47790 0.00000 0.00000 0.00000 0.00000 1.47791 D18 -0.66381 0.00000 0.00000 0.00000 0.00000 -0.66381 D19 -2.70803 0.00000 0.00000 0.00000 0.00000 -2.70803 D20 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D21 3.13194 0.00000 0.00000 0.00000 0.00000 3.13194 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D24 0.00467 0.00000 0.00000 0.00000 0.00000 0.00467 D25 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D26 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D27 -3.13495 -0.00001 0.00000 -0.00001 -0.00001 -3.13496 D28 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D29 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13636 D30 0.94552 0.00000 0.00000 0.00000 0.00000 0.94553 D31 3.06835 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09884 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2.04389 D51 -1.06577 -0.00001 0.00000 -0.00001 -0.00001 -1.06577 D52 -2.13054 -0.00001 0.00000 -0.00001 -0.00001 -2.13056 D53 1.04297 0.00000 0.00000 0.00000 0.00000 1.04297 D54 1.00566 -0.00001 0.00000 -0.00001 -0.00001 1.00566 D55 3.10251 -0.00001 0.00000 -0.00001 -0.00001 3.10250 D56 -1.08950 -0.00001 0.00000 -0.00001 -0.00001 -1.08951 D57 -1.13327 0.00001 0.00000 0.00001 0.00001 -1.13327 D58 0.96357 0.00001 0.00000 0.00001 0.00001 0.96357 D59 3.05474 0.00001 0.00000 0.00001 0.00001 3.05475 D60 3.08337 0.00000 0.00000 0.00000 0.00000 3.08337 D61 -1.10298 0.00000 0.00000 0.00000 0.00000 -1.10298 D62 0.98820 0.00000 0.00000 0.00000 0.00000 0.98820 D63 2.37397 -0.00002 0.00000 -0.00003 -0.00003 2.37395 D64 -0.78411 -0.00001 0.00000 -0.00001 -0.00001 -0.78411 D65 -1.76035 -0.00003 0.00000 -0.00003 -0.00003 -1.76038 D66 1.36476 -0.00001 0.00000 -0.00001 -0.00001 1.36475 D67 0.31417 -0.00002 0.00000 -0.00003 -0.00003 0.31414 D68 -2.84391 -0.00001 0.00000 -0.00001 -0.00001 -2.84392 D69 -0.01443 0.00000 0.00000 0.00000 0.00000 -0.01444 D70 3.13774 -0.00001 0.00000 -0.00001 -0.00001 3.13773 D71 3.10479 0.00000 0.00000 -0.00001 -0.00001 3.10478 D72 -0.02622 -0.00001 0.00000 -0.00001 -0.00001 -0.02623 D73 2.84173 -0.00005 0.00000 -0.00005 -0.00005 2.84167 D74 -0.29807 -0.00004 0.00000 -0.00005 -0.00005 -0.29812 D75 -0.31093 -0.00004 0.00000 -0.00005 -0.00005 -0.31098 D76 2.83246 -0.00004 0.00000 -0.00005 -0.00005 2.83241 D77 3.13196 0.00001 0.00000 0.00001 0.00001 3.13197 D78 -0.02849 0.00000 0.00000 0.00000 0.00000 -0.02849 D79 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01142 D80 3.11131 0.00000 0.00000 0.00000 0.00000 3.11131 D81 -3.13556 0.00000 0.00000 0.00000 0.00000 -3.13557 D82 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00030 D83 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D84 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D85 0.00716 0.00000 0.00000 0.00000 0.00000 0.00715 D86 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D87 -3.11583 0.00000 0.00000 0.00000 0.00000 -3.11583 D88 0.01618 0.00000 0.00000 0.00000 0.00000 0.01618 D89 3.13862 0.00000 0.00000 0.00000 0.00000 3.13861 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14101 0.00001 0.00000 0.00001 0.00001 3.14101 D94 0.00218 0.00001 0.00000 0.00001 0.00001 0.00218 D95 -0.00439 0.00000 0.00000 0.00000 0.00000 -0.00438 D96 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D97 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D100 0.00359 0.00000 0.00000 0.00000 0.00000 0.00359 D101 -3.10972 0.00001 0.00000 0.00001 0.00001 -3.10971 D102 0.02593 0.00001 0.00000 0.00001 0.00001 0.02594 D103 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D104 3.13731 0.00000 0.00000 0.00000 0.00000 3.13731 D105 -0.02260 0.00000 0.00000 -0.00001 -0.00001 -0.02261 D106 3.10854 -0.00001 0.00000 -0.00001 -0.00001 3.10853 D107 -3.13322 0.00000 0.00000 0.00000 0.00000 -3.13322 D108 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00395 0.00000 0.00000 0.00000 0.00000 0.00395 D112 -3.13578 0.00000 0.00000 0.00000 0.00000 -3.13578 D113 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13989 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13226 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032985 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.077840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994575 7.922370 6.673009 2 9 0 -2.010669 10.814998 2.838549 3 9 0 2.400738 9.472116 -0.009060 4 8 0 1.072094 8.392470 4.462973 5 7 0 1.122017 11.162864 5.087106 6 7 0 2.149272 10.896944 5.925296 7 7 0 2.716377 12.532173 4.469594 8 7 0 -0.510940 7.360477 6.485874 9 7 0 3.796194 4.287673 11.990248 10 6 0 3.076410 11.742697 5.516122 11 6 0 1.480690 12.132863 4.227757 12 6 0 -0.103081 10.394834 5.143247 13 6 0 -0.065242 9.168674 4.189925 14 6 0 -1.365889 8.319172 4.370222 15 6 0 -1.375415 7.104239 3.431262 16 6 0 -1.498879 7.858697 5.798395 17 6 0 -2.210682 7.232349 8.037474 18 6 0 -0.891264 7.007739 7.764286 19 6 0 2.998619 4.752817 11.272878 20 6 0 0.109888 6.432313 8.681663 21 6 0 -0.114830 6.390027 10.062986 22 6 0 0.826605 5.837187 10.916163 23 6 0 2.018398 5.323367 10.392498 24 6 0 2.258734 5.368385 9.015121 25 6 0 1.307932 5.919943 8.170554 26 6 0 0.058434 9.653762 2.748134 27 6 0 1.181972 9.326811 1.991091 28 6 0 1.304806 9.802287 0.695668 29 6 0 0.343579 10.604488 0.103374 30 6 0 -0.783015 10.936951 0.847316 31 6 0 -0.904097 10.460542 2.141343 32 1 0 4.044629 11.796389 5.993291 33 1 0 0.818941 12.512278 3.462502 34 1 0 0.912358 7.953711 5.317497 35 1 0 -2.220666 8.957219 4.135141 36 1 0 -2.759677 7.016949 8.941933 37 1 0 -1.023676 6.806754 10.482938 38 1 0 0.647042 5.809818 11.984724 39 1 0 3.183371 4.971028 8.612404 40 1 0 1.488291 5.951046 7.102580 41 1 0 1.956135 8.706665 2.422384 42 1 0 0.474599 10.959033 -0.911698 43 1 0 -1.566934 11.561360 0.435771 44 1 0 -0.941773 11.046869 4.897143 45 1 0 -0.211733 10.059271 6.174989 46 1 0 -0.495077 6.483597 3.610761 47 1 0 -2.271109 6.501689 3.598721 48 1 0 -1.368267 7.427102 2.387815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902903 0.000000 3 F 8.727036 5.419660 0.000000 4 O 4.652209 4.243916 4.788528 0.000000 5 N 5.473776 3.871788 5.519480 2.840267 0.000000 6 N 5.988850 5.180718 6.108187 3.093718 1.352231 7 N 7.662917 5.287151 5.433407 4.454307 2.190505 8 N 2.553269 5.242698 7.424355 2.768237 4.368208 9 N 9.359412 12.652242 13.145689 8.996108 10.103110 10 C 7.265683 5.823092 6.011630 4.043566 2.083246 11 C 6.613283 3.981992 5.086913 3.769989 1.344629 12 C 4.100487 3.021103 5.802308 2.419353 1.447027 13 C 4.037322 2.884665 4.878997 1.403774 2.488235 14 C 2.848315 2.998485 5.890234 2.440847 3.845800 15 C 3.714827 3.811114 5.630452 2.951993 5.044940 16 C 1.733814 4.214538 7.178903 2.945873 4.276978 17 C 1.718249 6.316977 9.540883 4.989945 5.938055 18 C 2.539951 6.325439 8.794051 4.083005 5.337195 19 C 8.192876 11.531735 12.243829 7.958227 9.103521 20 C 3.986558 7.605700 9.487732 4.750306 6.026886 21 C 4.704567 8.681421 10.829287 6.064546 7.004937 22 C 6.078960 9.903362 11.621148 6.945027 7.901139 23 C 6.761606 10.171212 11.204941 6.743453 7.940428 24 C 6.293297 9.275961 9.914465 5.592429 7.092066 25 C 4.976336 7.962723 8.984333 4.462641 6.085263 26 C 5.265285 2.374412 3.622361 2.357761 2.979830 27 C 6.429335 3.622960 2.346723 2.644856 3.599999 28 C 7.599169 4.075524 1.344143 4.029184 4.601012 29 C 7.842011 3.614966 2.350916 4.942657 5.074972 30 C 6.922240 2.342438 3.607686 4.794662 4.653602 31 C 5.598966 1.355078 4.064867 3.684049 3.643613 32 H 8.063525 6.897982 6.643255 4.771216 3.124769 33 H 6.776247 3.358090 4.878156 4.247099 2.133568 34 H 4.135519 4.782911 5.735245 0.973775 3.224236 35 H 2.847916 2.275213 6.228715 3.356886 4.116386 36 H 2.454176 7.227551 10.619699 6.052736 6.864099 37 H 4.432222 8.687742 11.353976 6.568617 7.259111 38 H 6.777800 10.759544 12.662493 7.964139 8.744017 39 H 7.116086 9.719436 9.757148 5.777675 7.417259 40 H 4.915967 7.354095 7.987860 3.619571 5.599940 41 H 6.572098 4.511519 2.587567 2.245941 3.718792 42 H 8.876051 4.501295 2.595321 5.985928 6.037082 43 H 7.360947 2.554857 4.506132 5.764086 5.387409 44 H 4.138864 2.331119 6.141909 3.360059 2.075757 45 H 3.543809 3.865117 6.738858 2.712460 2.044577 46 H 4.206533 4.653425 5.515441 2.612677 5.166248 47 H 3.463089 4.387519 6.608000 3.936876 5.954422 48 H 4.610104 3.477597 4.912483 3.345680 5.238665 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460669 6.420857 0.000000 9 N 9.120222 11.211513 7.634898 0.000000 10 C 1.319965 1.359455 5.745725 9.899989 0.000000 11 C 2.203665 1.320930 5.642814 11.276739 2.087687 12 C 2.436557 3.601579 3.343100 9.969111 3.473461 13 C 3.301894 4.373643 2.956281 9.978972 4.272513 14 C 4.628123 5.867209 2.475079 10.048128 5.724302 15 C 5.747019 6.876290 3.184906 10.389168 6.758748 16 C 4.749321 6.432377 1.302641 8.895451 6.008194 17 C 6.074516 8.068073 2.304994 7.770335 7.392820 18 C 5.268079 7.374920 1.379641 6.872392 6.573926 19 C 8.189524 10.338409 6.483232 1.169233 9.055645 20 C 5.629349 7.857710 2.463413 5.397691 6.857192 21 C 6.523721 8.776544 3.727520 4.840490 7.714212 22 C 7.229061 9.484320 4.872053 3.517544 8.312467 23 C 7.144073 9.356006 5.080264 2.605000 8.130574 24 C 6.334347 8.496535 4.246954 3.518963 7.317338 25 C 5.524452 7.707296 2.867330 4.842088 6.639125 26 C 4.001433 4.279408 4.421995 11.321768 4.597128 27 C 4.344992 4.332634 5.189941 11.498270 4.674531 28 C 5.409289 4.866963 6.541090 12.813490 5.490040 29 C 6.102527 5.330105 7.210417 13.896779 6.169418 30 C 5.863940 5.283122 6.682704 13.760341 6.110821 31 C 4.881783 4.777053 5.351628 12.537861 5.373777 32 H 2.099048 2.151112 6.377551 9.612805 1.080750 33 H 3.231786 2.148231 6.119674 12.215998 3.147344 34 H 3.249923 4.993570 1.934634 8.141373 4.367950 35 H 5.105247 6.104634 3.316428 10.941205 6.142069 36 H 6.946383 8.966978 3.347694 7.727911 8.254017 37 H 6.897054 9.106521 4.067681 5.643483 8.114401 38 H 8.053087 10.293172 5.829479 3.497730 9.107343 39 H 6.588352 8.634342 4.886669 3.500337 7.446737 40 H 5.126869 7.193889 2.522647 5.655310 6.211456 41 H 4.135822 4.404946 4.940712 10.698473 4.477021 42 H 7.039381 6.038099 8.285226 14.899673 6.978569 43 H 6.662321 5.963300 7.440852 14.668865 6.885019 44 H 3.261002 3.971270 4.037222 10.883345 4.124695 45 H 2.517616 4.194931 2.733068 9.120968 3.752321 46 H 5.641567 6.901905 3.005902 9.667103 6.636569 47 H 6.653645 7.874019 3.488748 10.589228 7.729201 48 H 6.076731 6.861478 4.187306 11.346118 6.940160 11 12 13 14 15 11 C 0.000000 12 C 2.523331 0.000000 13 C 3.343316 1.553616 0.000000 14 C 4.761045 2.549632 1.563918 0.000000 15 C 5.837705 3.921446 2.560080 1.535512 0.000000 16 C 5.441804 2.968073 2.521611 1.506453 2.487522 17 C 7.221856 4.777012 4.812057 3.917090 4.683083 18 C 6.663341 4.354709 4.257700 3.669442 4.361056 19 C 10.315179 8.889616 8.891302 8.911480 9.281826 20 C 7.362924 5.316702 5.262513 4.932208 5.497664 21 C 8.341208 6.343694 6.497398 6.139570 6.788146 22 C 9.208590 7.413705 7.558866 7.335981 7.904306 23 C 9.201218 7.600993 7.589456 7.529679 7.946589 24 C 8.323603 6.770138 6.567006 6.589395 6.884745 25 C 7.360426 5.583923 5.318389 5.229545 5.573490 26 C 3.218391 2.512337 1.526227 2.537911 3.003773 27 C 3.600810 3.567648 2.532868 3.628662 3.681595 28 C 4.235348 4.702575 3.806355 4.778555 4.684712 29 C 4.543070 5.063968 4.350701 5.133316 5.126551 30 C 4.240513 4.383061 3.849032 4.427570 4.660193 31 C 3.582874 3.107631 2.563063 3.125159 3.626403 32 H 3.131151 4.459868 5.200774 6.633181 7.612958 33 H 1.080501 2.856326 3.534207 4.814517 5.836356 34 H 4.356128 2.649634 1.924384 2.494253 3.084378 35 H 4.877841 2.750851 2.166464 1.092251 2.154862 36 H 8.147193 5.735646 5.871242 4.953683 5.682543 37 H 8.588747 6.498778 6.789644 6.306331 7.066707 38 H 10.042232 8.269877 8.517520 8.266160 8.884119 39 H 8.568322 7.228657 6.908837 7.064131 7.223389 40 H 6.817589 5.110645 4.609788 4.606532 4.796794 41 H 3.901827 3.807017 2.724633 3.870409 3.832079 42 H 5.366945 6.108551 5.433542 6.185058 6.094530 43 H 4.898345 5.065962 4.698266 5.102166 5.373600 44 H 2.737844 1.090468 2.189995 2.810311 4.228614 45 H 3.309954 1.090367 2.180619 2.759928 4.196951 46 H 6.016523 4.218998 2.780256 2.168970 1.091976 47 H 6.795720 4.716194 3.511151 2.172069 1.092418 48 H 5.800529 4.242704 2.824633 2.173875 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431553 0.000000 18 C 2.226669 1.365996 0.000000 19 C 7.735886 6.614585 5.703163 0.000000 20 C 3.596656 2.537731 1.474788 4.228459 0.000000 21 C 4.717979 3.033942 2.503685 3.719927 1.400122 22 C 5.973770 4.411172 3.775657 2.453721 2.420919 23 C 6.317034 5.203410 4.267404 1.435767 2.792693 24 C 5.537927 4.940226 3.764911 2.454347 2.420884 25 C 4.155008 3.757761 2.486929 3.720890 1.399666 26 C 3.866726 6.244136 5.750230 10.263294 6.751825 27 C 4.882405 7.242624 6.557910 10.505865 7.368258 28 C 6.138079 8.536120 7.911864 11.842446 8.749895 29 C 6.585384 8.991413 8.552837 12.886004 9.541944 30 C 5.873780 8.213445 7.955810 12.697898 9.081081 31 C 4.527404 6.847828 6.598447 11.454005 7.747940 32 H 6.802490 8.008623 7.101452 8.864540 7.175155 33 H 5.699517 7.614895 7.192364 11.223288 8.044152 34 H 2.460559 4.203809 3.183503 7.075646 3.778389 35 H 2.119939 4.266553 4.328797 9.791079 5.698903 36 H 3.489984 1.079741 2.208598 6.611926 2.940058 37 H 4.824660 2.751438 2.729284 4.584923 2.160964 38 H 6.861017 5.076512 4.649032 2.674675 3.403858 39 H 6.179056 5.877068 4.633588 2.675794 3.403887 40 H 3.776667 4.024694 2.686398 4.594369 2.150608 41 H 4.904449 7.145992 6.287285 9.749407 6.910853 42 H 7.650624 10.059154 9.630733 13.905096 10.613990 43 H 6.517060 8.771580 8.654428 13.588355 9.854622 44 H 3.359622 5.101212 4.953547 9.787327 6.059926 45 H 2.577031 3.931429 3.507061 8.028280 4.420597 46 H 2.772050 4.806216 4.205171 8.597066 5.107118 47 H 2.697476 4.498893 4.417238 9.472131 5.613400 48 H 3.440260 5.715438 5.413856 10.255039 6.541182 21 22 23 24 25 21 C 0.000000 22 C 1.385583 0.000000 23 C 2.407697 1.399503 0.000000 24 C 2.788472 2.425846 1.398912 0.000000 25 C 2.413821 2.788708 2.407842 1.386194 0.000000 26 C 8.011807 9.048371 9.001671 7.904486 6.701140 27 C 8.686880 9.589612 9.344025 8.134221 7.057505 28 C 10.070032 10.973113 10.705067 9.475377 8.422976 29 C 10.824310 11.826955 11.685946 10.512080 9.378396 30 C 10.298037 11.400884 11.422379 10.342834 9.119882 31 C 8.941167 10.068177 10.149537 9.120438 7.865208 32 H 7.943064 8.372719 8.084469 7.323941 6.838318 33 H 9.050982 10.005696 10.057037 9.161866 8.115648 34 H 5.100969 5.985990 5.822171 4.708404 3.525992 35 H 6.794437 8.062426 8.386243 7.533855 6.161218 36 H 2.940239 4.260380 5.272794 5.282761 4.282977 37 H 1.084446 2.133374 3.385681 3.872674 3.401463 38 H 2.147130 1.083889 2.156951 3.407485 3.872570 39 H 3.872451 3.407621 2.156395 1.083987 2.147776 40 H 3.395100 3.872236 3.390952 2.142637 1.083543 41 H 8.248304 9.036262 8.658713 7.395936 6.420860 42 H 11.902392 12.894011 12.725129 11.531706 10.419893 43 H 11.024271 12.179236 12.284281 11.251396 9.995864 44 H 7.003995 8.154541 8.468767 7.710134 6.485503 45 H 5.346893 6.432952 6.722325 6.014480 4.840010 46 H 6.464097 7.452086 7.325002 6.167194 4.935611 47 H 6.815331 7.973854 8.120574 7.151311 5.835205 48 H 7.845692 8.948631 8.942603 7.830367 6.547796 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381062 1.390394 0.000000 31 C 1.394831 2.378992 2.720759 2.393895 1.384245 32 H 5.568810 5.505563 6.288710 7.057586 7.108153 33 H 3.042993 3.527611 3.903266 3.892219 3.447770 34 H 3.197028 3.608749 4.993251 5.876836 5.635293 35 H 2.757400 4.038749 4.997306 5.054107 4.098289 36 H 7.297786 8.317828 9.606197 10.030990 9.208499 37 H 8.312858 9.128364 10.496938 11.136764 10.486261 38 H 10.021824 10.607926 11.992300 12.815905 12.344004 39 H 8.129138 8.174364 9.462810 10.592633 10.565086 40 H 5.892011 6.133264 7.477582 8.482556 8.315431 41 H 2.145781 1.081630 2.146198 3.402921 3.867552 42 H 3.907851 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377687 2.162441 1.083413 44 H 2.749436 3.989238 4.924276 4.982775 4.054428 45 H 3.461323 4.470336 5.691124 6.121286 5.429621 46 H 3.331733 3.676912 4.769806 5.476024 5.248990 47 H 4.010715 4.742315 5.666466 5.990576 5.427357 48 H 2.668955 3.204685 3.956032 4.271402 3.877461 31 32 33 34 35 31 C 0.000000 32 H 6.411854 0.000000 33 H 2.987296 4.162025 0.000000 34 H 4.435275 5.003398 4.922425 0.000000 35 H 2.822865 7.125133 4.725473 3.495831 0.000000 36 H 7.845352 8.822478 8.545719 5.243844 5.211568 37 H 9.107506 8.410773 9.232268 5.634316 6.808216 38 H 10.996700 9.125782 10.843468 7.008465 8.930053 39 H 9.418958 7.361186 9.433052 4.991023 8.070887 40 H 7.118493 6.475601 7.533124 2.743881 5.621310 41 H 3.366897 5.163291 4.105819 3.168295 4.521282 42 H 3.386792 7.818258 4.654543 6.930113 6.061543 43 H 2.135446 7.901322 3.969602 6.556925 4.571023 44 H 2.817735 5.160186 2.702912 3.630719 2.565707 45 H 4.112260 4.600783 3.799621 2.536189 3.067786 46 H 4.259410 7.383165 6.172002 2.656135 3.061281 47 H 4.434545 8.582328 6.759745 3.898335 2.513945 48 H 3.078630 7.835150 5.638958 3.749880 2.474064 36 37 38 39 40 36 H 0.000000 37 H 2.330788 0.000000 38 H 4.724561 2.457752 0.000000 39 H 6.293981 4.956615 4.302218 0.000000 40 H 4.750221 4.297562 4.956105 2.472509 0.000000 41 H 8.221834 8.801220 10.076895 7.333310 5.451288 42 H 11.094802 12.219819 13.887472 11.571611 9.504533 43 H 9.717464 11.128655 13.090464 11.526282 9.233436 44 H 5.992108 7.013301 8.954599 8.230177 6.061069 45 H 4.837740 5.458621 7.249026 6.584675 4.541807 46 H 5.816724 6.900048 8.478306 6.390248 4.050945 47 H 5.390187 7.002970 8.906141 7.565136 5.168493 48 H 6.712728 8.126167 9.938699 8.092911 5.706809 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950548 2.519192 0.000000 44 H 4.472008 5.979670 4.534243 0.000000 45 H 4.539961 7.176472 6.085348 1.772342 0.000000 46 H 3.516065 6.436026 6.083840 4.762117 4.409194 47 H 4.910731 6.910189 6.008360 4.910366 4.851245 48 H 3.562321 5.172764 4.576247 4.425080 4.754847 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774333 1.771385 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320319 0.0729960 0.0654965 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2349184931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1924676124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000596 -0.000232 0.000350 Rot= 1.000000 0.000000 -0.000015 -0.000017 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 3654 3557. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3637 3565. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438258 A.U. after 11 cycles NFock= 11 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 0.000009945 0.000018956 0.000024991 2 9 0.000000614 0.000001684 0.000002076 3 9 -0.000002200 0.000000238 0.000000365 4 8 -0.000007378 -0.000009618 0.000001730 5 7 0.000014148 -0.000024823 -0.000022946 6 7 -0.000001694 0.000003792 0.000006131 7 7 -0.000000406 0.000000166 0.000001657 8 7 0.000009165 0.000011477 0.000006863 9 7 -0.015241653 0.008880658 -0.013704697 10 6 0.000000896 -0.000000224 0.000001230 11 6 -0.000003676 0.000011076 0.000008941 12 6 0.000001338 0.000013533 0.000007594 13 6 -0.000000100 0.000024061 0.000005833 14 6 0.000001967 0.000029644 0.000004778 15 6 0.000010504 -0.000000973 0.000001790 16 6 0.000004046 -0.000038982 -0.000007609 17 6 -0.000015055 -0.000012572 -0.000003668 18 6 0.000014998 0.000008983 -0.000002770 19 6 0.014945027 -0.008710942 0.013434365 20 6 -0.000036099 0.000008051 -0.000028143 21 6 0.000043634 0.000004385 0.000072599 22 6 -0.000185523 0.000078470 0.000088338 23 6 0.000341103 -0.000202707 0.000309568 24 6 0.000048393 0.000009304 -0.000219174 25 6 0.000054228 -0.000059718 0.000015276 26 6 -0.000011781 -0.000024410 -0.000009843 27 6 0.000006782 0.000012866 0.000005164 28 6 0.000001590 0.000002249 0.000000333 29 6 -0.000001431 0.000000233 0.000000228 30 6 0.000002897 0.000006060 0.000002697 31 6 -0.000003899 -0.000005181 -0.000001988 32 1 0.000001861 -0.000002324 -0.000000856 33 1 0.000003747 -0.000004615 -0.000003875 34 1 0.000004294 0.000003403 -0.000004082 35 1 -0.000010024 -0.000012611 -0.000000842 36 1 -0.000003067 -0.000009098 -0.000001353 37 1 0.000008301 -0.000006090 0.000005375 38 1 0.000001599 0.000000891 -0.000007166 39 1 -0.000010387 -0.000006367 -0.000000753 40 1 0.000005042 -0.000005396 0.000004772 41 1 -0.000000316 0.000000343 -0.000000435 42 1 0.000000064 0.000002450 0.000001051 43 1 -0.000000955 0.000000139 0.000000443 44 1 -0.000000443 0.000000339 0.000004308 45 1 0.000004175 -0.000001055 0.000000591 46 1 -0.000001603 0.000000846 -0.000000307 47 1 -0.000001502 0.000001399 -0.000000082 48 1 -0.000001167 0.000002012 0.000001501 ------------------------------------------------------------------- Cartesian Forces: Max 0.015241653 RMS 0.002607530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022338089 RMS 0.001385738 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312204 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27643 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24702 -0.00002 0.00000 -0.00004 -0.00004 3.24698 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84017 -0.00001 0.00000 -0.00001 -0.00001 1.84015 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46163 -0.00001 0.00000 -0.00002 -0.00002 2.46162 R14 2.60714 -0.00001 0.00000 -0.00002 -0.00002 2.60713 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78694 -0.00003 0.00000 -0.00007 -0.00007 2.78687 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64585 0.00006 0.00000 0.00013 0.00013 2.64598 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61837 -0.00008 0.00000 -0.00017 -0.00017 2.61820 R36 2.04931 -0.00001 0.00000 -0.00001 -0.00001 2.04929 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64356 0.00016 0.00000 0.00035 0.00035 2.64391 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04760 0.00000 0.00000 -0.00001 -0.00001 2.04759 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86181 0.00001 0.00000 0.00001 0.00001 1.86183 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25689 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95816 -0.00001 0.00000 -0.00003 -0.00003 1.95814 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90184 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85920 0.00000 0.00000 0.00000 0.00000 1.85919 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92947 0.00000 0.00000 0.00000 0.00000 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0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022338 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032954 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.433511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993983 7.921939 6.673645 2 9 0 -2.010635 10.814544 2.839116 3 9 0 2.400683 9.472152 -0.008857 4 8 0 1.072492 8.392309 4.463263 5 7 0 1.122239 11.162704 5.087397 6 7 0 2.149583 10.896876 5.925508 7 7 0 2.716427 12.532156 4.469760 8 7 0 -0.510338 7.360138 6.486300 9 7 0 3.778756 4.298297 11.973799 10 6 0 3.076613 11.742712 5.516260 11 6 0 1.480757 12.132737 4.228019 12 6 0 -0.102789 10.394575 5.143645 13 6 0 -0.064935 9.168418 4.190319 14 6 0 -1.365501 8.318809 4.370725 15 6 0 -1.375006 7.103880 3.431761 16 6 0 -1.498345 7.858310 5.798904 17 6 0 -2.209976 7.231969 8.038042 18 6 0 -0.890573 7.007408 7.764732 19 6 0 2.999190 4.752895 11.272692 20 6 0 0.110637 6.432038 8.682020 21 6 0 -0.114011 6.389881 10.063429 22 6 0 0.827389 5.837136 10.916559 23 6 0 2.019251 5.323201 10.392683 24 6 0 2.259527 5.368096 9.015105 25 6 0 1.308654 5.919601 8.170724 26 6 0 0.058575 9.653519 2.748518 27 6 0 1.182088 9.326692 1.991385 28 6 0 1.304773 9.802199 0.695959 29 6 0 0.343417 10.604310 0.103751 30 6 0 -0.783153 10.936648 0.847785 31 6 0 -0.904085 10.460209 2.141815 32 1 0 4.044864 11.796490 5.993353 33 1 0 0.818915 12.512090 3.462814 34 1 0 0.912881 7.953536 5.317796 35 1 0 -2.220348 8.956791 4.135721 36 1 0 -2.758891 7.016545 8.942548 37 1 0 -1.022811 6.806663 10.483407 38 1 0 0.647928 5.809853 11.985132 39 1 0 3.184097 4.970689 8.612305 40 1 0 1.488858 5.950643 7.102728 41 1 0 1.956351 8.706623 2.422610 42 1 0 0.474322 10.958884 -0.911326 43 1 0 -1.567168 11.560982 0.436310 44 1 0 -0.941557 11.046540 4.897616 45 1 0 -0.211321 10.059004 6.175397 46 1 0 -0.494602 6.483308 3.611184 47 1 0 -2.270637 6.501255 3.599287 48 1 0 -1.367968 7.426751 2.388317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902831 0.000000 3 F 8.727051 5.419658 0.000000 4 O 4.652232 4.243908 4.788529 0.000000 5 N 5.473758 3.871806 5.519437 2.840265 0.000000 6 N 5.988842 5.180734 6.108157 3.093725 1.352232 7 N 7.662897 5.287183 5.433354 4.454311 2.190504 8 N 2.553275 5.242688 7.424400 2.768286 4.368266 9 N 9.332331 12.626201 13.124477 8.971786 10.079667 10 C 7.265671 5.823117 6.011593 4.043575 2.083245 11 C 6.613260 3.982023 5.086856 3.769989 1.344630 12 C 4.100467 3.021110 5.802285 2.419354 1.447025 13 C 4.037319 2.884655 4.878996 1.403775 2.488234 14 C 2.848316 2.998452 5.890253 2.440856 3.845803 15 C 3.714852 3.811074 5.630487 2.951998 5.044939 16 C 1.733826 4.214512 7.178928 2.945895 4.277000 17 C 1.718227 6.316915 9.540921 4.989993 5.938067 18 C 2.539916 6.325387 8.794090 4.083047 5.337229 19 C 8.192203 11.531138 12.243486 7.957752 9.103102 20 C 3.986482 7.605635 9.487779 4.750341 6.026928 21 C 4.704474 8.681332 10.829359 6.064600 7.004930 22 C 6.078783 9.903235 11.621244 6.945071 7.901123 23 C 6.761449 10.171096 11.204968 6.743426 7.940433 24 C 6.293164 9.275824 9.914388 5.592332 7.092093 25 C 4.976272 7.962675 8.984358 4.462659 6.085375 26 C 5.265273 2.374410 3.622359 2.357759 2.979828 27 C 6.429344 3.622960 2.346721 2.644856 3.599974 28 C 7.599172 4.075524 1.344141 4.029184 4.600980 29 C 7.841994 3.614967 2.350915 4.942655 5.074948 30 C 6.922203 2.342440 3.607685 4.794660 4.653593 31 C 5.598927 1.355079 4.064865 3.684045 3.643617 32 H 8.063517 6.898007 6.643223 4.771228 3.124768 33 H 6.776217 3.358127 4.878085 4.247093 2.133569 34 H 4.135567 4.782904 5.735240 0.973768 3.224232 35 H 2.847892 2.275173 6.228728 3.356892 4.116386 36 H 2.454165 7.227487 10.619739 6.052786 6.864109 37 H 4.432115 8.687583 11.353975 6.568615 7.259012 38 H 6.777633 10.759391 12.662557 7.964160 8.743954 39 H 7.115964 9.719342 9.757118 5.777621 7.417364 40 H 4.915891 7.354072 7.987934 3.619650 5.600138 41 H 6.572126 4.511518 2.587566 2.245944 3.718759 42 H 8.876034 4.501296 2.595320 5.985927 6.037053 43 H 7.360896 2.554860 4.506132 5.764082 5.387406 44 H 4.138824 2.331131 6.141885 3.360060 2.075757 45 H 3.543798 3.865119 6.738840 2.712462 2.044574 46 H 4.206570 4.653391 5.515484 2.612682 5.166248 47 H 3.463127 4.387473 6.608037 3.936883 5.954425 48 H 4.610117 3.477555 4.912518 3.345676 5.238655 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460738 6.420920 0.000000 9 N 9.098201 11.190870 7.608142 0.000000 10 C 1.319964 1.359455 5.745794 9.879884 0.000000 11 C 2.203667 1.320929 5.642871 11.254170 2.087688 12 C 2.436554 3.601576 3.343147 9.943943 3.473458 13 C 3.301899 4.373647 2.956314 9.953622 4.272520 14 C 4.628130 5.867216 2.475079 10.021708 5.724310 15 C 5.747026 6.876295 3.184891 10.363347 6.758757 16 C 4.749346 6.432399 1.302631 8.868529 6.008220 17 C 6.074545 8.068089 2.305016 7.743482 7.392848 18 C 5.268135 7.374966 1.379632 6.845302 6.573985 19 C 8.189182 10.338120 6.482596 1.142774 9.055387 20 C 5.629426 7.857780 2.463364 5.370638 6.857281 21 C 6.523745 8.776562 3.727509 4.814340 7.714247 22 C 7.229090 9.484353 4.871985 3.492327 8.312524 23 C 7.144122 9.356072 5.080133 2.578025 8.130659 24 C 6.334437 8.496626 4.246791 3.493766 7.317463 25 C 5.524620 7.707453 2.867257 4.815953 6.639313 26 C 4.001439 4.279416 4.422021 11.297077 4.597137 27 C 4.344980 4.332613 5.189981 11.475018 4.674518 28 C 5.409270 4.866930 6.541127 12.790747 5.490019 29 C 6.102515 5.330085 7.210443 13.873189 6.169406 30 C 5.863940 5.283125 6.682718 13.735607 6.110826 31 C 4.881793 4.777070 5.351638 12.512636 5.373793 32 H 2.099047 2.151112 6.377624 9.594761 1.080750 33 H 3.231788 2.148230 6.119722 12.192781 3.147345 34 H 3.249922 4.993566 1.934703 8.116427 4.367948 35 H 5.105249 6.104634 3.316423 10.914499 6.142071 36 H 6.946410 8.966989 3.347715 7.701830 8.254041 37 H 6.896982 9.106432 4.067656 5.618559 8.114333 38 H 8.053062 10.293146 5.829417 3.476638 9.107339 39 H 6.588535 8.634534 4.886533 3.479277 7.446968 40 H 5.127145 7.194147 2.522586 5.630383 6.211755 41 H 4.135800 4.404911 4.940765 10.676128 4.476996 42 H 7.039364 6.038071 8.285253 14.876463 6.978550 43 H 6.662324 5.963311 7.440858 14.643741 6.885028 44 H 3.260998 3.971267 4.037256 10.857831 4.124690 45 H 2.517606 4.194923 2.733121 9.095489 3.752311 46 H 5.641577 6.901914 3.005889 9.642053 6.636581 47 H 6.653655 7.874026 3.488721 10.563173 7.729212 48 H 6.076730 6.861475 4.187295 11.320665 6.940161 11 12 13 14 15 11 C 0.000000 12 C 2.523330 0.000000 13 C 3.343317 1.553616 0.000000 14 C 4.761050 2.549637 1.563923 0.000000 15 C 5.837706 3.921448 2.560081 1.535512 0.000000 16 C 5.441825 2.968094 2.521626 1.506454 2.487518 17 C 7.221863 4.777012 4.812069 3.917088 4.683098 18 C 6.663373 4.354722 4.257708 3.669417 4.361035 19 C 10.314801 8.889097 8.890766 8.910860 9.281213 20 C 7.362970 5.316705 5.262507 4.932155 5.497611 21 C 8.341204 6.343656 6.497392 6.139534 6.788146 22 C 9.208585 7.413637 7.558835 7.335899 7.904264 23 C 9.201241 7.600940 7.589390 7.529555 7.946460 24 C 8.323643 6.770098 6.566896 6.589218 6.884512 25 C 7.360544 5.583975 5.318382 5.229465 5.573358 26 C 3.218392 2.512336 1.526226 2.537912 3.003769 27 C 3.600781 3.567636 2.532869 3.628677 3.681617 28 C 4.235308 4.702558 3.806354 4.778568 4.684736 29 C 4.543041 5.063953 4.350698 5.133320 5.126562 30 C 4.240508 4.383053 3.849027 4.427563 4.660186 31 C 3.582886 3.107630 2.563058 3.125146 3.626385 32 H 3.131151 4.459865 5.200782 6.633192 7.612971 33 H 1.080501 2.856327 3.534204 4.814518 5.836351 34 H 4.356124 2.649639 1.924388 2.494272 3.084391 35 H 4.877841 2.750853 2.166466 1.092250 2.154865 36 H 8.147197 5.735645 5.871255 4.953685 5.682564 37 H 8.588643 6.498662 6.789578 6.306260 7.066689 38 H 10.042174 8.269776 8.517467 8.266072 8.884082 39 H 8.568446 7.228677 6.908770 7.063976 7.223154 40 H 6.817793 5.110761 4.609823 4.606454 4.796631 41 H 3.901788 3.807003 2.724637 3.870433 3.832115 42 H 5.366909 6.108533 5.433539 6.185063 6.094545 43 H 4.898347 5.065956 4.698260 5.102154 5.373585 44 H 2.737844 1.090468 2.189996 2.810313 4.228614 45 H 3.309951 1.090367 2.180621 2.759937 4.196958 46 H 6.016525 4.219000 2.780257 2.168970 1.091976 47 H 6.795723 4.716200 3.511153 2.172070 1.092418 48 H 5.800521 4.242698 2.824626 2.173871 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431555 0.000000 18 C 2.226634 1.365998 0.000000 19 C 7.735230 6.613938 5.702532 0.000000 20 C 3.596586 2.537684 1.474750 4.227865 0.000000 21 C 4.717927 3.033871 2.503676 3.719417 1.400191 22 C 5.973656 4.411009 3.775572 2.453392 2.420910 23 C 6.316887 5.203277 4.267288 1.435251 2.792614 24 C 5.537753 4.940155 3.764824 2.454032 2.420877 25 C 4.154921 3.757748 2.486916 3.720392 1.399736 26 C 3.866734 6.244140 5.750234 10.262790 6.751821 27 C 4.882425 7.242653 6.557937 10.505434 7.368285 28 C 6.138097 8.536142 7.911887 11.842036 8.749921 29 C 6.585391 8.991411 8.552840 12.885551 9.541946 30 C 5.873777 8.213420 7.955792 12.697386 9.081058 31 C 4.527398 6.847801 6.598425 11.453467 7.747910 32 H 6.802517 8.008659 7.101522 8.864372 7.175264 33 H 5.699534 7.614892 7.192383 11.222874 8.044178 34 H 2.460599 4.203883 3.183568 7.075138 3.778433 35 H 2.119936 4.266524 4.328755 9.790438 5.698833 36 H 3.489991 1.079743 2.208607 6.611292 2.940019 37 H 4.824589 2.751374 2.729282 4.584477 2.161028 38 H 6.860909 5.076371 4.648967 2.674541 3.403872 39 H 6.178903 5.877005 4.633523 2.675684 3.403903 40 H 3.776576 4.024671 2.686390 4.593942 2.150674 41 H 4.904481 7.146045 6.287335 9.749022 6.910905 42 H 7.650632 10.059152 9.630737 13.904659 10.613995 43 H 6.517050 8.771539 8.654397 13.587820 9.854584 44 H 3.359635 5.101188 4.953538 9.786780 6.059906 45 H 2.577059 3.931437 3.507079 8.027739 4.420599 46 H 2.772048 4.806253 4.205168 8.596489 5.107085 47 H 2.697471 4.498907 4.417205 9.471482 5.613326 48 H 3.440255 5.715445 5.413834 10.254448 6.541133 21 22 23 24 25 21 C 0.000000 22 C 1.385493 0.000000 23 C 2.407700 1.399682 0.000000 24 C 2.788675 2.426220 1.399096 0.000000 25 C 2.414016 2.788911 2.407850 1.386108 0.000000 26 C 8.011806 9.048356 9.001619 7.904375 6.701131 27 C 8.686923 9.589658 9.344013 8.134125 7.057515 28 C 10.070072 10.973162 10.705062 9.475284 8.422986 29 C 10.824317 11.826960 11.685916 10.511976 9.378392 30 C 10.298007 11.400837 11.422317 10.342716 9.119861 31 C 8.941127 10.068115 10.149461 9.120316 7.865182 32 H 7.943121 8.372813 8.084595 7.324115 6.838539 33 H 9.050962 10.005668 10.057038 9.161874 8.115737 34 H 5.101035 5.986034 5.822130 4.708295 3.526007 35 H 6.794366 8.062302 8.386104 7.533684 6.161139 36 H 2.940148 4.260180 5.272660 5.282723 4.282980 37 H 1.084438 2.133270 3.385710 3.872871 3.401633 38 H 2.147073 1.083881 2.157140 3.407853 3.872765 39 H 3.872646 3.407989 2.156589 1.083979 2.147723 40 H 3.395272 3.872432 3.390989 2.142540 1.083538 41 H 8.248382 9.036353 8.658728 7.395855 6.420890 42 H 11.902402 12.894023 12.725107 11.531604 10.419891 43 H 11.024217 12.179160 12.284204 11.251273 9.995834 44 H 7.003922 8.154430 8.468692 7.710083 6.485537 45 H 5.346842 6.432861 6.722260 6.014453 4.840074 46 H 6.464135 7.452094 7.324891 6.166951 4.935474 47 H 6.815319 7.973787 8.120417 7.151050 5.835039 48 H 7.845690 8.948597 8.942486 7.830140 6.547675 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442891 2.786028 2.381062 1.390394 0.000000 31 C 1.394830 2.378992 2.720758 2.393894 1.384244 32 H 5.568822 5.505555 6.288695 7.057579 7.108161 33 H 3.042987 3.527572 3.903211 3.892176 3.447756 34 H 3.197025 3.608745 4.993247 5.876832 5.635289 35 H 2.757400 4.038759 4.997315 5.054107 4.098279 36 H 7.297790 8.317858 9.606220 10.030987 9.208471 37 H 8.312791 9.128339 10.496906 11.136694 10.486154 38 H 10.021783 10.607943 11.992318 12.815879 12.343926 39 H 8.129070 8.174313 9.462763 10.592574 10.565014 40 H 5.892040 6.133322 7.477637 8.482589 8.315443 41 H 2.145782 1.081630 2.146198 3.402922 3.867553 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377688 2.162441 1.083413 44 H 2.749436 3.989227 4.924258 4.982758 4.054418 45 H 3.461324 4.470328 5.691110 6.121273 5.429614 46 H 3.331731 3.676938 4.769835 5.476040 5.248988 47 H 4.010710 4.742336 5.666489 5.990585 5.427346 48 H 2.668944 3.204702 3.956055 4.271412 3.877450 31 32 33 34 35 31 C 0.000000 32 H 6.411871 0.000000 33 H 2.987304 4.162025 0.000000 34 H 4.435271 5.003398 4.922419 0.000000 35 H 2.822849 7.125137 4.725472 3.495847 0.000000 36 H 7.845323 8.822511 8.545712 5.243919 5.211541 37 H 9.107396 8.410724 9.232149 5.634338 6.808103 38 H 10.996610 9.125810 10.843391 7.008491 8.929920 39 H 9.418880 7.361480 9.433137 4.990951 8.070740 40 H 7.118498 6.475940 7.533285 2.743959 5.621233 41 H 3.366898 5.163272 4.105773 3.168292 4.521300 42 H 3.386791 7.818244 4.654492 6.930109 6.061544 43 H 2.135445 7.901334 3.969600 6.556921 4.571006 44 H 2.817736 5.160180 2.702917 3.630726 2.565705 45 H 4.112259 4.600772 3.799622 2.536199 3.067791 46 H 4.259397 7.383182 6.171998 2.656144 3.061283 47 H 4.434524 8.582343 6.759741 3.898356 2.513950 48 H 3.078606 7.835155 5.638943 3.749883 2.474065 36 37 38 39 40 36 H 0.000000 37 H 2.330724 0.000000 38 H 4.724387 2.457676 0.000000 39 H 6.293941 4.956803 4.302593 0.000000 40 H 4.750206 4.297702 4.956294 2.472442 0.000000 41 H 8.221889 8.801233 10.076958 7.333273 5.451374 42 H 11.094798 12.219750 13.887451 11.571556 9.504568 43 H 9.717417 11.128523 13.090356 11.526204 9.233435 44 H 5.992081 7.013146 8.954453 8.230183 6.061155 45 H 4.837746 5.458497 7.248904 6.584705 4.541935 46 H 5.816767 6.900073 8.478320 6.389996 4.050768 47 H 5.390209 7.002960 8.906090 7.564860 5.168275 48 H 6.712740 8.126139 9.938664 8.092686 5.706664 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950549 2.519192 0.000000 44 H 4.471996 5.979650 4.534236 0.000000 45 H 4.539951 7.176457 6.085341 1.772342 0.000000 46 H 3.516107 6.436046 6.083831 4.762118 4.409199 47 H 4.910768 6.910202 6.008338 4.910369 4.851258 48 H 3.562351 5.172779 4.576230 4.425075 4.754847 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774333 1.771385 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321785 0.0730478 0.0655480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1148154464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0723544832 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000475 0.000267 -0.000400 Rot= 1.000000 -0.000002 0.000016 0.000014 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3637. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3156 1761. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3637. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3661 3660. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390303 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000812 0.000043275 -0.000020778 2 9 0.000001195 0.000003235 -0.000000089 3 9 0.000000827 -0.000000504 -0.000001984 4 8 -0.000002653 -0.000002357 -0.000008381 5 7 0.000016168 -0.000022232 -0.000023060 6 7 -0.000002578 0.000005206 0.000004321 7 7 0.000003068 0.000001767 0.000001778 8 7 -0.000003735 0.000027221 0.000005016 9 7 0.029603998 -0.017255528 0.026610941 10 6 0.000001072 0.000000637 0.000000284 11 6 -0.000004834 0.000007791 0.000011067 12 6 -0.000001400 0.000010376 0.000007994 13 6 -0.000004976 0.000017470 0.000007460 14 6 0.000002603 0.000024588 0.000008426 15 6 0.000011770 0.000004658 -0.000001029 16 6 -0.000032525 -0.000024017 -0.000019714 17 6 0.000013455 -0.000024110 -0.000008574 18 6 -0.000022448 0.000007962 0.000010575 19 6 -0.029025721 0.016915420 -0.026094953 20 6 0.000060526 -0.000039166 0.000053348 21 6 -0.000044667 0.000074671 -0.000130752 22 6 0.000363072 -0.000157335 -0.000173538 23 6 -0.000665963 0.000386642 -0.000604879 24 6 -0.000085361 -0.000002575 0.000424822 25 6 -0.000141854 0.000034468 -0.000041897 26 6 -0.000009233 -0.000023173 -0.000007375 27 6 0.000006102 0.000013968 0.000004053 28 6 -0.000001799 0.000003102 0.000001831 29 6 -0.000000273 -0.000000059 -0.000000393 30 6 0.000001885 0.000006269 0.000002861 31 6 -0.000004141 -0.000005257 -0.000001434 32 1 0.000002062 -0.000002240 -0.000000870 33 1 0.000003517 -0.000004774 -0.000003823 34 1 -0.000005601 -0.000004958 0.000009560 35 1 -0.000009593 -0.000012889 -0.000002281 36 1 0.000002835 -0.000010358 -0.000004999 37 1 -0.000016982 0.000008743 -0.000012673 38 1 0.000000724 -0.000001285 0.000012650 39 1 0.000008404 -0.000013158 -0.000005019 40 1 -0.000015078 0.000005713 -0.000012918 41 1 -0.000000928 0.000000177 0.000000333 42 1 0.000000085 0.000002431 0.000000823 43 1 -0.000000971 0.000000243 0.000000322 44 1 -0.000000285 0.000000576 0.000004308 45 1 0.000003278 -0.000003457 -0.000000615 46 1 -0.000001417 0.000000568 0.000000122 47 1 -0.000001672 0.000002081 0.000001193 48 1 -0.000000771 0.000000176 -0.000002058 ------------------------------------------------------------------- Cartesian Forces: Max 0.029603998 RMS 0.005064353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043385397 RMS 0.002691385 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312151 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27643 R2 3.24698 0.00004 0.00000 0.00004 0.00004 3.24702 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84015 0.00001 0.00000 0.00001 0.00001 1.84017 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46162 0.00002 0.00000 0.00002 0.00002 2.46163 R14 2.60713 0.00001 0.00000 0.00001 0.00001 2.60714 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95539 -0.00001 0.00000 -0.00001 -0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04041 R31 2.78687 0.00006 0.00000 0.00007 0.00007 2.78694 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64598 -0.00012 0.00000 -0.00013 -0.00013 2.64585 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61820 0.00015 0.00000 0.00017 0.00017 2.61837 R36 2.04929 0.00001 0.00000 0.00002 0.00002 2.04931 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64391 -0.00030 0.00000 -0.00035 -0.00035 2.64356 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04759 0.00001 0.00000 0.00001 0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86183 -0.00001 0.00000 -0.00001 -0.00001 1.86182 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25689 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95814 0.00002 0.00000 0.00003 0.00003 1.95816 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90184 0.00000 0.00000 0.00000 0.00000 1.90184 A17 1.85919 0.00000 0.00000 0.00000 0.00000 1.85920 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92948 -0.00001 0.00000 -0.00001 -0.00001 1.92947 A23 1.86903 0.00000 0.00000 0.00000 0.00000 1.86904 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91527 A25 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A26 1.92724 0.00001 0.00000 0.00001 0.00001 1.92725 A27 1.94383 0.00000 0.00000 0.00000 0.00000 1.94383 A28 1.92704 -0.00001 0.00000 -0.00002 -0.00002 1.92703 A29 1.88464 0.00001 0.00000 0.00001 0.00001 1.88465 A30 1.91486 0.00001 0.00000 0.00001 0.00001 1.91487 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88969 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14498 0.00001 0.00000 0.00002 0.00002 2.14500 A41 2.15352 -0.00001 0.00000 -0.00001 -0.00001 2.15351 A42 1.92608 0.00002 0.00000 0.00002 0.00002 1.92610 A43 2.10988 0.00000 0.00000 -0.00001 -0.00001 2.10987 A44 2.24701 -0.00001 0.00000 -0.00001 -0.00001 2.24700 A45 1.99279 -0.00003 0.00000 -0.00003 -0.00003 1.99275 A46 2.08175 0.00001 0.00000 0.00001 0.00001 2.08176 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20862 A48 2.11353 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09058 0.00004 0.00000 0.00005 0.00005 2.09063 A50 2.07908 -0.00009 0.00000 -0.00010 -0.00010 2.07898 A51 2.10656 -0.00001 0.00000 -0.00001 -0.00001 2.10654 A52 2.10014 -0.00001 0.00000 -0.00002 -0.00002 2.10012 A53 2.07634 0.00003 0.00000 0.00003 0.00003 2.07637 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09348 0.00003 0.00000 0.00003 0.00003 2.09351 A59 2.09784 -0.00007 0.00000 -0.00008 -0.00008 2.09776 A60 2.08836 0.00009 0.00000 0.00011 0.00011 2.08846 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A64 2.08506 -0.00001 0.00000 -0.00001 -0.00001 2.08505 A65 2.09179 0.00002 0.00000 0.00003 0.00003 2.09182 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14104 0.00002 0.00000 0.00002 0.00002 3.14105 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14235 D1 0.00031 0.00000 0.00000 0.00000 0.00000 0.00030 D2 3.12691 0.00001 0.00000 0.00001 0.00001 3.12692 D3 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D4 -3.11333 0.00001 0.00000 0.00001 0.00001 -3.11332 D5 1.25109 0.00000 0.00000 0.00000 0.00000 1.25109 D6 -0.86320 0.00000 0.00000 0.00000 0.00000 -0.86319 D7 -2.96350 0.00000 0.00000 0.00000 0.00000 -2.96351 D8 0.00552 0.00000 0.00000 0.00000 0.00000 0.00552 D9 3.08521 0.00001 0.00000 0.00001 0.00001 3.08522 D10 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D11 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D12 -3.07973 -0.00001 0.00000 -0.00001 -0.00001 -3.07974 D13 0.06879 -0.00001 0.00000 -0.00001 -0.00001 0.06878 D14 -1.58829 -0.00001 0.00000 -0.00001 -0.00001 -1.58830 D15 2.55319 -0.00001 0.00000 -0.00001 -0.00001 2.55318 D16 0.50896 -0.00001 0.00000 -0.00001 -0.00001 0.50895 D17 1.47791 0.00000 0.00000 0.00000 0.00000 1.47791 D18 -0.66380 0.00000 0.00000 0.00000 0.00000 -0.66380 D19 -2.70802 0.00000 0.00000 0.00000 0.00000 -2.70802 D20 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D21 3.13194 0.00000 0.00000 0.00000 0.00000 3.13194 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D24 0.00467 0.00000 0.00000 0.00000 0.00000 0.00467 D25 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D26 -0.00846 0.00000 0.00000 0.00000 0.00000 -0.00846 D27 -3.13498 -0.00001 0.00000 -0.00001 -0.00001 -3.13500 D28 0.01497 0.00000 0.00000 0.00000 0.00000 0.01497 D29 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13636 D30 0.94552 0.00000 0.00000 0.00000 0.00000 0.94553 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09883 0.00000 0.00000 0.00000 0.00000 -1.09883 D33 3.07078 0.00000 0.00000 0.00000 0.00000 3.07079 D34 -1.08958 0.00000 0.00000 0.00000 0.00000 -1.08958 D35 1.02643 0.00000 0.00000 0.00000 0.00000 1.02643 D36 -1.11714 0.00000 0.00000 0.00000 0.00000 -1.11714 D37 1.00568 0.00000 0.00000 0.00000 0.00000 1.00567 D38 3.12169 0.00000 0.00000 0.00000 0.00000 3.12169 D39 -1.03992 0.00000 0.00000 0.00000 0.00000 -1.03992 D40 1.09199 0.00000 0.00000 0.00000 0.00000 1.09199 D41 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12831 D42 3.12957 0.00000 0.00000 0.00000 0.00000 3.12957 D43 -1.02171 0.00000 0.00000 0.00000 0.00000 -1.02170 D44 1.04119 0.00000 0.00000 0.00000 0.00000 1.04119 D45 1.02521 0.00000 0.00000 0.00000 0.00000 1.02521 D46 -3.12607 0.00000 0.00000 0.00000 0.00000 -3.12607 D47 -1.06317 0.00000 0.00000 0.00000 0.00000 -1.06317 D48 -0.02885 -0.00001 0.00000 -0.00002 -0.00002 -0.02887 D49 -3.13849 -0.00001 0.00000 -0.00001 -0.00001 -3.13850 D50 2.04386 -0.00001 0.00000 -0.00001 -0.00001 2.04384 D51 -1.06579 -0.00001 0.00000 -0.00001 -0.00001 -1.06579 D52 -2.13059 -0.00001 0.00000 -0.00001 -0.00001 -2.13060 D53 1.04295 0.00000 0.00000 0.00000 0.00000 1.04295 D54 1.00566 -0.00001 0.00000 -0.00001 -0.00001 1.00566 D55 3.10250 -0.00001 0.00000 -0.00001 -0.00001 3.10250 D56 -1.08951 -0.00001 0.00000 -0.00001 -0.00001 -1.08951 D57 -1.13327 0.00001 0.00000 0.00001 0.00001 -1.13327 D58 0.96357 0.00001 0.00000 0.00001 0.00001 0.96358 D59 3.05475 0.00001 0.00000 0.00001 0.00001 3.05475 D60 3.08337 0.00000 0.00000 0.00000 0.00000 3.08337 D61 -1.10297 0.00000 0.00000 0.00000 0.00000 -1.10297 D62 0.98820 0.00000 0.00000 0.00000 0.00000 0.98820 D63 2.37389 -0.00002 0.00000 -0.00003 -0.00003 2.37387 D64 -0.78414 -0.00001 0.00000 -0.00001 -0.00001 -0.78414 D65 -1.76043 -0.00002 0.00000 -0.00003 -0.00003 -1.76046 D66 1.36473 -0.00001 0.00000 -0.00001 -0.00001 1.36472 D67 0.31409 -0.00002 0.00000 -0.00003 -0.00003 0.31406 D68 -2.84394 -0.00001 0.00000 -0.00001 -0.00001 -2.84395 D69 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0.00000 0.00000 -3.11583 D88 0.01617 0.00000 0.00000 0.00000 0.00000 0.01617 D89 3.13862 0.00000 0.00000 -0.00001 -0.00001 3.13861 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14101 0.00001 0.00000 0.00001 0.00001 3.14102 D94 0.00219 0.00001 0.00000 0.00001 0.00001 0.00219 D95 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D96 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13883 0.00000 0.00000 0.00000 0.00000 3.13882 D100 0.00359 0.00000 0.00000 0.00000 0.00000 0.00358 D101 -3.10970 0.00001 0.00000 0.00001 0.00001 -3.10969 D102 0.02595 0.00000 0.00000 0.00001 0.00001 0.02595 D103 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D104 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D105 -0.02262 0.00000 0.00000 -0.00001 -0.00001 -0.02262 D106 3.10851 -0.00001 0.00000 -0.00001 -0.00001 3.10850 D107 -3.13321 0.00000 0.00000 0.00000 0.00000 -3.13321 D108 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00395 0.00000 0.00000 0.00000 0.00000 0.00395 D112 -3.13577 0.00000 0.00000 0.00000 0.00000 -3.13577 D113 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13989 0.00000 0.00000 0.00000 0.00000 3.13988 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13226 0.00000 0.00000 0.00000 0.00000 3.13225 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032984 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.077551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994557 7.922422 6.673028 2 9 0 -2.010712 10.814912 2.838503 3 9 0 2.400838 9.472245 -0.008984 4 8 0 1.072086 8.392465 4.462981 5 7 0 1.121971 11.162861 5.087108 6 7 0 2.149212 10.896971 5.925325 7 7 0 2.716312 12.532208 4.469629 8 7 0 -0.510948 7.360428 6.485853 9 7 0 3.796210 4.287648 11.990211 10 6 0 3.076339 11.742744 5.516168 11 6 0 1.480640 12.132868 4.227765 12 6 0 -0.103119 10.394818 5.143239 13 6 0 -0.065256 9.168656 4.189922 14 6 0 -1.365894 8.319138 4.370207 15 6 0 -1.375394 7.104207 3.431246 16 6 0 -1.498884 7.858664 5.798381 17 6 0 -2.210662 7.232405 8.037493 18 6 0 -0.891259 7.007737 7.764282 19 6 0 2.998631 4.752794 11.272847 20 6 0 0.109892 6.432301 8.681652 21 6 0 -0.114726 6.390210 10.062997 22 6 0 0.826714 5.837370 10.916168 23 6 0 2.018406 5.323347 10.392473 24 6 0 2.258640 5.368165 9.015072 25 6 0 1.307837 5.919731 8.170511 26 6 0 0.058434 9.653749 2.748133 27 6 0 1.182009 9.326855 1.991122 28 6 0 1.304869 9.802359 0.695711 29 6 0 0.343631 10.604533 0.103400 30 6 0 -0.783000 10.936940 0.847310 31 6 0 -0.904107 10.460503 2.141325 32 1 0 4.044545 11.796461 5.993360 33 1 0 0.818901 12.512260 3.462489 34 1 0 0.912350 7.953705 5.317505 35 1 0 -2.220680 8.957170 4.135123 36 1 0 -2.759644 7.017032 8.941968 37 1 0 -1.023493 6.807095 10.482964 38 1 0 0.647233 5.810156 11.984748 39 1 0 3.183194 4.970640 8.612330 40 1 0 1.488112 5.950681 7.102518 41 1 0 1.956186 8.706736 2.422432 42 1 0 0.474672 10.959104 -0.911661 43 1 0 -1.566930 11.561326 0.435750 44 1 0 -0.941817 11.046841 4.897127 45 1 0 -0.211775 10.059256 6.174982 46 1 0 -0.495046 6.483579 3.610749 47 1 0 -2.271079 6.501641 3.598697 48 1 0 -1.368243 7.427071 2.387799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902860 0.000000 3 F 8.727058 5.419660 0.000000 4 O 4.652186 4.243915 4.788526 0.000000 5 N 5.473700 3.871821 5.519406 2.840267 0.000000 6 N 5.988770 5.180750 6.108125 3.093736 1.352231 7 N 7.662840 5.287195 5.433311 4.454323 2.190505 8 N 2.553270 5.242701 7.424364 2.768232 4.368228 9 N 9.359409 12.652244 13.145638 8.996087 10.103116 10 C 7.265602 5.823131 6.011554 4.043588 2.083246 11 C 6.613211 3.982034 5.086819 3.769994 1.344629 12 C 4.100416 3.021126 5.802271 2.419354 1.447027 13 C 4.037291 2.884665 4.878996 1.403773 2.488234 14 C 2.848317 2.998466 5.890267 2.440846 3.845801 15 C 3.714878 3.811077 5.630517 2.951990 5.044937 16 C 1.733815 4.214528 7.178925 2.945865 4.276974 17 C 1.718250 6.316949 9.540892 4.989921 5.937988 18 C 2.539950 6.325429 8.794053 4.082986 5.337172 19 C 8.192873 11.531736 12.243786 7.958207 9.103525 20 C 3.986556 7.605697 9.487721 4.750288 6.026877 21 C 4.704571 8.681363 10.829211 6.064464 7.004790 22 C 6.078963 9.903312 11.621065 6.944951 7.901011 23 C 6.761602 10.171212 11.204907 6.743433 7.940430 24 C 6.293288 9.276013 9.914499 5.592480 7.092209 25 C 4.976326 7.962780 8.984384 4.462709 6.085420 26 C 5.265268 2.374412 3.622361 2.357759 2.979821 27 C 6.429338 3.622960 2.346723 2.644854 3.599952 28 C 7.599181 4.075524 1.344143 4.029182 4.600955 29 C 7.842018 3.614966 2.350916 4.942655 5.074928 30 C 6.922232 2.342438 3.607686 4.794661 4.653584 31 C 5.598944 1.355078 4.064868 3.684048 3.643616 32 H 8.063442 6.898022 6.643184 4.771244 3.124769 33 H 6.776182 3.358133 4.878047 4.247092 2.133568 34 H 4.135498 4.782912 5.735247 0.973775 3.224238 35 H 2.847903 2.275196 6.228753 3.356887 4.116390 36 H 2.454180 7.227522 10.619708 6.052709 6.864020 37 H 4.432230 8.687634 11.353856 6.568489 7.258855 38 H 6.777807 10.759463 12.662371 7.964031 8.743813 39 H 7.116075 9.719530 9.757233 5.777782 7.417509 40 H 4.915949 7.354205 7.987988 3.619743 5.600246 41 H 6.572106 4.511518 2.587567 2.245939 3.718732 42 H 8.876064 4.501295 2.595321 5.985926 6.037031 43 H 7.360936 2.554858 4.506132 5.764084 5.387401 44 H 4.138788 2.331150 6.141875 3.360059 2.075759 45 H 3.543725 3.865137 6.738825 2.712459 2.044576 46 H 4.206587 4.653392 5.515501 2.612671 5.166243 47 H 3.463171 4.387481 6.608075 3.936871 5.954421 48 H 4.610147 3.477552 4.912564 3.345679 5.238661 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460693 6.420878 0.000000 9 N 9.120230 11.211517 7.634890 0.000000 10 C 1.319965 1.359455 5.745748 9.899995 0.000000 11 C 2.203665 1.320930 5.642833 11.276742 2.087687 12 C 2.436557 3.601580 3.343121 9.969118 3.473462 13 C 3.301903 4.373653 2.956286 9.978962 4.272527 14 C 4.628130 5.867218 2.475078 10.048118 5.724312 15 C 5.747028 6.876299 3.184892 10.389147 6.758762 16 C 4.749318 6.432376 1.302641 8.895445 6.008194 17 C 6.074438 8.068001 2.304996 7.770333 7.392741 18 C 5.268051 7.374895 1.379640 6.872389 6.573898 19 C 8.189530 10.338411 6.483225 1.169233 9.055650 20 C 5.629337 7.857698 2.463411 5.397689 6.857179 21 C 6.523544 8.776370 3.727502 4.840490 7.714024 22 C 7.228906 9.484161 4.872037 3.517544 8.312296 23 C 7.144075 9.356005 5.080257 2.605000 8.130574 24 C 6.334525 8.496707 4.246961 3.518962 7.317529 25 C 5.524644 7.707475 2.867344 4.842087 6.639324 26 C 4.001437 4.279415 4.421998 11.321750 4.597138 27 C 4.344962 4.332594 5.189947 11.498236 4.674501 28 C 5.409247 4.866898 6.541098 12.813452 5.489992 29 C 6.102496 5.330057 7.210425 13.896749 6.169383 30 C 5.863933 5.283111 6.682711 13.760324 6.110815 31 C 4.881795 4.777069 5.351632 12.537850 5.373794 32 H 2.099048 2.151112 6.377575 9.612813 1.080750 33 H 3.231786 2.148231 6.119689 12.216000 3.147345 34 H 3.249937 4.993582 1.934630 8.141353 4.367967 35 H 5.105253 6.104644 3.316429 10.941198 6.142078 36 H 6.946289 8.966887 3.347694 7.727908 8.253918 37 H 6.896754 9.106221 4.067650 5.643487 8.114082 38 H 8.052840 10.292914 5.829457 3.497731 9.107068 39 H 6.588666 8.634655 4.886684 3.500335 7.447083 40 H 5.127243 7.194239 2.522678 5.655311 6.211841 41 H 4.135777 4.404888 4.940717 10.698431 4.476974 42 H 7.039341 6.038037 8.285236 14.899639 6.978521 43 H 6.662320 5.963300 7.440859 14.668852 6.885020 44 H 3.260999 3.971269 4.037244 10.883356 4.124691 45 H 2.517609 4.194927 2.733097 9.120981 3.752314 46 H 5.641577 6.901913 3.005884 9.667077 6.636584 47 H 6.653653 7.874028 3.488731 10.589206 7.729214 48 H 6.076741 6.861489 4.187295 11.346095 6.940176 11 12 13 14 15 11 C 0.000000 12 C 2.523332 0.000000 13 C 3.343319 1.553615 0.000000 14 C 4.761048 2.549633 1.563919 0.000000 15 C 5.837705 3.921444 2.560078 1.535511 0.000000 16 C 5.441802 2.968071 2.521608 1.506453 2.487525 17 C 7.221792 4.776955 4.812031 3.917092 4.683121 18 C 6.663319 4.354692 4.257687 3.669440 4.361065 19 C 10.315181 8.889621 8.891292 8.911471 9.281807 20 C 7.362915 5.316697 5.262504 4.932205 5.497662 21 C 8.341057 6.343581 6.497324 6.139546 6.788165 22 C 9.208456 7.413611 7.558801 7.335960 7.904316 23 C 9.201217 7.600996 7.589446 7.529670 7.946573 24 C 8.323749 6.770246 6.567062 6.589404 6.884704 25 C 7.360583 5.584046 5.318457 5.229560 5.573450 26 C 3.218386 2.512333 1.526227 2.537917 3.003776 27 C 3.600758 3.567624 2.532868 3.628685 3.681635 28 C 4.235277 4.702546 3.806354 4.778581 4.684761 29 C 4.543015 5.063946 4.350700 5.133338 5.126587 30 C 4.240494 4.383052 3.849031 4.427580 4.660204 31 C 3.582883 3.107634 2.563063 3.125158 3.626394 32 H 3.131151 4.459868 5.200790 6.633193 7.612977 33 H 1.080501 2.856327 3.534201 4.814515 5.836347 34 H 4.356133 2.649637 1.924387 2.494255 3.084379 35 H 4.877849 2.750853 2.166468 1.092250 2.154861 36 H 8.147116 5.735582 5.871214 4.953687 5.682588 37 H 8.588484 6.498577 6.789519 6.306291 7.066742 38 H 10.042014 8.269727 8.517422 8.266129 8.884142 39 H 8.568583 7.228841 6.908941 7.064152 7.223328 40 H 6.817895 5.110884 4.609938 4.606567 4.796720 41 H 3.901762 3.806987 2.724632 3.870436 3.832132 42 H 5.366879 6.108525 5.433542 6.185082 6.094573 43 H 4.898338 5.065959 4.698265 5.102172 5.373602 44 H 2.737846 1.090468 2.189995 2.810312 4.228612 45 H 3.309953 1.090367 2.180619 2.759930 4.196953 46 H 6.016520 4.218996 2.780252 2.168969 1.091976 47 H 6.795722 4.716194 3.511149 2.172069 1.092418 48 H 5.800528 4.242701 2.824631 2.173874 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431554 0.000000 18 C 2.226668 1.365996 0.000000 19 C 7.735880 6.614583 5.703160 0.000000 20 C 3.596654 2.537730 1.474787 4.228457 0.000000 21 C 4.717965 3.033958 2.503684 3.719927 1.400121 22 C 5.973758 4.411184 3.775656 2.453721 2.420918 23 C 6.317028 5.203407 4.267401 1.435767 2.792690 24 C 5.537930 4.940213 3.764908 2.454346 2.420883 25 C 4.155014 3.757744 2.486926 3.720889 1.399666 26 C 3.866727 6.244120 5.750221 10.263277 6.751815 27 C 4.882417 7.242620 6.557905 10.505834 7.368247 28 C 6.138095 8.536122 7.911863 11.842412 8.749886 29 C 6.585398 8.991413 8.552836 12.885977 9.541937 30 C 5.873787 8.213437 7.955806 12.697882 9.081076 31 C 4.527404 6.847811 6.598439 11.453995 7.747934 32 H 6.802490 8.008540 7.101422 8.864545 7.175139 33 H 5.699515 7.614840 7.192345 11.223289 8.044143 34 H 2.460553 4.203785 3.183484 7.075626 3.778371 35 H 2.119937 4.266545 4.328792 9.791072 5.698899 36 H 3.489986 1.079741 2.208596 6.611921 2.940053 37 H 4.824636 2.751469 2.729282 4.584926 2.160962 38 H 6.861001 5.076531 4.649031 2.674676 3.403857 39 H 6.179065 5.877048 4.633586 2.675793 3.403887 40 H 3.776681 4.024664 2.686393 4.594371 2.150608 41 H 4.904464 7.145991 6.287281 9.749369 6.910838 42 H 7.650641 10.059159 9.630734 13.905067 10.613984 43 H 6.517066 8.771571 8.654425 13.588345 9.854619 44 H 3.359621 5.101156 4.953533 9.787337 6.059925 45 H 2.577030 3.931360 3.507041 8.028292 4.420595 46 H 2.772053 4.806260 4.205182 8.597042 5.107115 47 H 2.697481 4.498953 4.417254 9.472111 5.613400 48 H 3.440262 5.715471 5.413863 10.255019 6.541179 21 22 23 24 25 21 C 0.000000 22 C 1.385584 0.000000 23 C 2.407697 1.399503 0.000000 24 C 2.788474 2.425847 1.398912 0.000000 25 C 2.413822 2.788709 2.407841 1.386194 0.000000 26 C 8.011735 9.048304 9.001656 7.904534 6.701200 27 C 8.686804 9.589536 9.344000 8.134263 7.057561 28 C 10.069957 10.973036 10.705040 9.475417 8.423030 29 C 10.824240 11.826884 11.685924 10.512122 9.378451 30 C 10.297972 11.400821 11.422366 10.342880 9.119937 31 C 8.941101 10.068117 10.149528 9.120487 7.865265 32 H 7.942860 8.372530 8.084470 7.324152 6.838532 33 H 9.050848 10.005576 10.057035 9.161993 8.115785 34 H 5.100891 5.985920 5.822151 4.708451 3.526060 35 H 6.794410 8.062403 8.386236 7.533868 6.161236 36 H 2.940273 4.260403 5.272789 5.282734 4.282945 37 H 1.084446 2.133377 3.385683 3.872676 3.401464 38 H 2.147131 1.083889 2.156951 3.407486 3.872571 39 H 3.872452 3.407622 2.156395 1.083987 2.147776 40 H 3.395101 3.872237 3.390954 2.142639 1.083543 41 H 8.248224 9.036179 8.658681 7.395975 6.420916 42 H 11.902323 12.893938 12.725106 11.531746 10.419947 43 H 11.024210 12.179178 12.284273 11.251444 9.995919 44 H 7.003891 8.154456 8.468774 7.710237 6.485618 45 H 5.346772 6.432856 6.722335 6.014599 4.840147 46 H 6.464120 7.452099 7.324982 6.167142 4.935558 47 H 6.815383 7.973893 8.120558 7.151240 5.835130 48 H 7.845702 8.948635 8.942586 7.830333 6.547765 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381062 1.390394 0.000000 31 C 1.394831 2.378992 2.720759 2.393895 1.384245 32 H 5.568824 5.505540 6.288668 7.057556 7.108151 33 H 3.042975 3.527545 3.903177 3.892144 3.447736 34 H 3.197029 3.608751 4.993253 5.876838 5.635295 35 H 2.757413 4.038775 4.997339 5.054136 4.098308 36 H 7.297768 8.317822 9.606199 10.030990 9.208490 37 H 8.312738 9.128242 10.496818 11.136648 10.486148 38 H 10.021723 10.607814 11.992185 12.815797 12.343906 39 H 8.129234 8.174457 9.462900 10.592722 10.565178 40 H 5.892144 6.133401 7.477711 8.482678 8.315549 41 H 2.145781 1.081630 2.146198 3.402921 3.867552 42 H 3.907851 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377687 2.162441 1.083413 44 H 2.749433 3.989218 4.924249 4.982754 4.054420 45 H 3.461320 4.470316 5.691099 6.121267 5.429615 46 H 3.331730 3.676946 4.769848 5.476052 5.248995 47 H 4.010720 4.742357 5.666522 5.990620 5.427374 48 H 2.668959 3.204734 3.956094 4.271447 3.877473 31 32 33 34 35 31 C 0.000000 32 H 6.411873 0.000000 33 H 2.987296 4.162025 0.000000 34 H 4.435277 5.003419 4.922422 0.000000 35 H 2.822872 7.125143 4.725479 3.495833 0.000000 36 H 7.845333 8.822371 8.545654 5.243818 5.211561 37 H 9.107392 8.410430 9.232030 5.634196 6.808169 38 H 10.996607 9.125476 10.843272 7.008367 8.930018 39 H 9.419052 7.361574 9.433280 4.991120 8.070915 40 H 7.118613 6.476012 7.533390 2.744062 5.621348 41 H 3.366897 5.163252 4.105745 3.168296 4.521310 42 H 3.386792 7.818214 4.654458 6.930115 6.061576 43 H 2.135446 7.901327 3.969586 6.556927 4.571037 44 H 2.817740 5.160181 2.702918 3.630723 2.565709 45 H 4.112263 4.600775 3.799623 2.536192 3.067787 46 H 4.259398 7.383187 6.171988 2.656134 3.061280 47 H 4.434539 8.582345 6.759739 3.898334 2.513945 48 H 3.078617 7.835172 5.638945 3.749883 2.474065 36 37 38 39 40 36 H 0.000000 37 H 2.330872 0.000000 38 H 4.724603 2.457756 0.000000 39 H 6.293942 4.956617 4.302219 0.000000 40 H 4.750170 4.297560 4.956107 2.472512 0.000000 41 H 8.221831 8.801097 10.076776 7.333404 5.451435 42 H 11.094807 12.219704 13.887361 11.571698 9.504653 43 H 9.717454 11.128546 13.090371 11.526373 9.233548 44 H 5.992044 7.013109 8.954458 8.230351 6.061283 45 H 4.837662 5.458402 7.248871 6.584869 4.542062 46 H 5.816774 6.900091 8.478334 6.390168 4.050845 47 H 5.390257 7.003064 8.906208 7.565023 5.168349 48 H 6.712768 8.126187 9.938711 8.092862 5.706756 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950548 2.519192 0.000000 44 H 4.471983 5.979646 4.534241 0.000000 45 H 4.539933 7.176450 6.085346 1.772342 0.000000 46 H 3.516116 6.436061 6.083837 4.762115 4.409195 47 H 4.910785 6.910243 6.008367 4.910367 4.851247 48 H 3.562383 5.172817 4.576247 4.425076 4.754847 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774333 1.771385 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320319 0.0729960 0.0654969 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2365100139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1940590992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000595 -0.000232 0.000351 Rot= 1.000000 0.000000 -0.000015 -0.000017 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3649 3544. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3655 3547. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438261 A.U. after 11 cycles NFock= 11 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 0.000009776 0.000018257 0.000024752 2 9 0.000000635 0.000001727 0.000002094 3 9 -0.000002217 0.000000208 0.000000352 4 8 -0.000007009 -0.000009053 0.000001908 5 7 0.000013713 -0.000024072 -0.000022230 6 7 -0.000001597 0.000003643 0.000005969 7 7 -0.000000377 0.000000110 0.000001601 8 7 0.000009024 0.000010945 0.000006653 9 7 -0.015241759 0.008880722 -0.013704622 10 6 0.000000918 -0.000000274 0.000001188 11 6 -0.000003499 0.000010746 0.000008641 12 6 0.000001495 0.000013107 0.000007430 13 6 -0.000000210 0.000023413 0.000005588 14 6 0.000001723 0.000028743 0.000004705 15 6 0.000010423 -0.000001081 0.000001911 16 6 0.000004429 -0.000037074 -0.000006943 17 6 -0.000015098 -0.000012835 -0.000003768 18 6 0.000014989 0.000009121 -0.000002658 19 6 0.014945110 -0.008711046 0.013434287 20 6 -0.000036049 0.000008046 -0.000028214 21 6 0.000043633 0.000004360 0.000072587 22 6 -0.000185637 0.000078259 0.000088316 23 6 0.000341148 -0.000202636 0.000309574 24 6 0.000048194 0.000008895 -0.000219223 25 6 0.000054125 -0.000059897 0.000015267 26 6 -0.000011623 -0.000023733 -0.000009606 27 6 0.000006764 0.000012821 0.000005160 28 6 0.000001529 0.000002141 0.000000288 29 6 -0.000001389 0.000000308 0.000000260 30 6 0.000002751 0.000005804 0.000002589 31 6 -0.000003782 -0.000004986 -0.000001908 32 1 0.000001853 -0.000002308 -0.000000841 33 1 0.000003678 -0.000004470 -0.000003741 34 1 0.000004080 0.000003031 -0.000004316 35 1 -0.000009846 -0.000012458 -0.000001094 36 1 -0.000003000 -0.000008746 -0.000001229 37 1 0.000008376 -0.000005956 0.000005399 38 1 0.000001568 0.000000823 -0.000007173 39 1 -0.000010187 -0.000005946 -0.000000704 40 1 0.000005199 -0.000005083 0.000004811 41 1 -0.000000374 0.000000241 -0.000000478 42 1 0.000000020 0.000002372 0.000001018 43 1 -0.000000915 0.000000209 0.000000473 44 1 -0.000000403 0.000000350 0.000004220 45 1 0.000004115 -0.000001012 0.000000595 46 1 -0.000001611 0.000000840 -0.000000303 47 1 -0.000001509 0.000001407 -0.000000088 48 1 -0.000001179 0.000002016 0.000001502 ------------------------------------------------------------------- Cartesian Forces: Max 0.015241759 RMS 0.002607536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022338140 RMS 0.001385741 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312191 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27643 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24702 -0.00002 0.00000 -0.00004 -0.00004 3.24698 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84017 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46163 -0.00001 0.00000 -0.00002 -0.00002 2.46162 R14 2.60714 -0.00001 0.00000 -0.00002 -0.00002 2.60713 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04041 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78694 -0.00003 0.00000 -0.00007 -0.00007 2.78687 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64585 0.00006 0.00000 0.00013 0.00013 2.64598 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61837 -0.00008 0.00000 -0.00017 -0.00017 2.61820 R36 2.04931 -0.00001 0.00000 -0.00001 -0.00001 2.04929 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64356 0.00016 0.00000 0.00035 0.00035 2.64391 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04760 0.00000 0.00000 -0.00001 -0.00001 2.04759 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86182 0.00001 0.00000 0.00001 0.00001 1.86183 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25689 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95816 -0.00001 0.00000 -0.00003 -0.00003 1.95814 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90184 0.00000 0.00000 0.00000 0.00000 1.90185 A17 1.85920 0.00000 0.00000 0.00000 0.00000 1.85919 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92947 0.00000 0.00000 0.00000 0.00000 1.92947 A23 1.86904 0.00000 0.00000 0.00000 0.00000 1.86903 A24 1.91527 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90794 0.00000 0.00000 0.00000 0.00000 1.90794 A26 1.92725 0.00000 0.00000 0.00000 0.00000 1.92724 A27 1.94383 0.00000 0.00000 0.00000 0.00000 1.94383 A28 1.92703 0.00001 0.00000 0.00001 0.00001 1.92704 A29 1.88465 0.00000 0.00000 0.00000 0.00000 1.88465 A30 1.91487 0.00000 0.00000 -0.00001 -0.00001 1.91486 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88969 0.00000 0.00000 -0.00001 -0.00001 1.88968 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14500 -0.00001 0.00000 -0.00001 -0.00001 2.14498 A41 2.15351 0.00000 0.00000 0.00001 0.00001 2.15352 A42 1.92610 -0.00001 0.00000 -0.00002 -0.00002 1.92608 A43 2.10987 0.00000 0.00000 0.00001 0.00001 2.10988 A44 2.24700 0.00000 0.00000 0.00001 0.00001 2.24701 A45 1.99275 0.00002 0.00000 0.00004 0.00004 1.99279 A46 2.08176 -0.00001 0.00000 -0.00001 -0.00001 2.08175 A47 2.20862 -0.00001 0.00000 -0.00002 -0.00002 2.20860 A48 2.11358 -0.00002 0.00000 -0.00005 -0.00005 2.11353 A49 2.09063 -0.00002 0.00000 -0.00005 -0.00005 2.09058 A50 2.07898 0.00005 0.00000 0.00011 0.00011 2.07908 A51 2.10654 0.00001 0.00000 0.00001 0.00001 2.10656 A52 2.10012 0.00001 0.00000 0.00001 0.00001 2.10014 A53 2.07637 -0.00001 0.00000 -0.00003 -0.00003 2.07634 A54 2.08828 -0.00005 0.00000 -0.00011 -0.00011 2.08817 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09520 0.00002 0.00000 0.00006 0.00006 2.09525 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09351 -0.00002 0.00000 -0.00003 -0.00003 2.09348 A59 2.09776 0.00004 0.00000 0.00009 0.00009 2.09784 A60 2.08846 -0.00005 0.00000 -0.00011 -0.00011 2.08836 A61 2.09503 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A64 2.08505 0.00001 0.00000 0.00001 0.00001 2.08506 A65 2.09182 -0.00001 0.00000 -0.00002 -0.00002 2.09180 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -1.09883 D33 3.07079 0.00000 0.00000 0.00000 0.00000 3.07079 D34 -1.08958 0.00000 0.00000 0.00001 0.00001 -1.08958 D35 1.02643 0.00000 0.00000 0.00000 0.00000 1.02643 D36 -1.11714 0.00000 0.00000 0.00000 0.00000 -1.11714 D37 1.00567 0.00000 0.00000 0.00001 0.00001 1.00568 D38 3.12169 0.00000 0.00000 0.00000 0.00000 3.12169 D39 -1.03992 0.00000 0.00000 0.00000 0.00000 -1.03992 D40 1.09199 0.00000 0.00000 0.00000 0.00000 1.09199 D41 -3.12831 0.00000 0.00000 0.00000 0.00000 -3.12831 D42 3.12957 0.00000 0.00000 0.00000 0.00000 3.12957 D43 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02171 D44 1.04119 0.00000 0.00000 0.00000 0.00000 1.04118 D45 1.02521 0.00000 0.00000 0.00000 0.00000 1.02521 D46 -3.12607 0.00000 0.00000 0.00000 0.00000 -3.12607 D47 -1.06317 0.00000 0.00000 0.00000 0.00000 -1.06318 D48 -0.02887 -0.00001 0.00000 -0.00003 -0.00003 -0.02889 D49 -3.13850 0.00000 0.00000 -0.00001 -0.00001 -3.13851 D50 2.04384 -0.00001 0.00000 -0.00003 -0.00003 2.04381 D51 -1.06579 -0.00001 0.00000 -0.00001 -0.00001 -1.06580 D52 -2.13060 -0.00001 0.00000 -0.00003 -0.00003 -2.13063 D53 1.04295 -0.00001 0.00000 -0.00001 -0.00001 1.04294 D54 1.00566 0.00000 0.00000 0.00000 0.00000 1.00566 D55 3.10250 0.00000 0.00000 0.00000 0.00000 3.10250 D56 -1.08951 0.00000 0.00000 0.00000 0.00000 -1.08951 D57 -1.13327 0.00000 0.00000 -0.00001 -0.00001 -1.13327 D58 0.96358 0.00000 0.00000 0.00000 0.00000 0.96357 D59 3.05475 0.00000 0.00000 0.00000 0.00000 3.05475 D60 3.08337 0.00000 0.00000 0.00000 0.00000 3.08337 D61 -1.10297 0.00000 0.00000 0.00000 0.00000 -1.10297 D62 0.98820 0.00000 0.00000 0.00000 0.00000 0.98820 D63 2.37387 -0.00002 0.00000 -0.00005 -0.00005 2.37382 D64 -0.78414 -0.00001 0.00000 -0.00002 -0.00002 -0.78417 D65 -1.76046 -0.00002 0.00000 -0.00005 -0.00005 -1.76051 D66 1.36472 -0.00001 0.00000 -0.00002 -0.00002 1.36469 D67 0.31406 -0.00002 0.00000 -0.00005 -0.00005 0.31401 D68 -2.84395 -0.00001 0.00000 -0.00003 -0.00003 -2.84397 D69 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0.00000 0.00000 -3.11583 D88 0.01617 0.00000 0.00000 0.00000 0.00000 0.01617 D89 3.13861 0.00000 0.00000 0.00001 0.00001 3.13862 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13121 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00219 0.00000 0.00000 0.00000 0.00000 0.00220 D95 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D96 3.13998 0.00000 0.00000 0.00001 0.00001 3.13999 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13882 0.00000 0.00000 -0.00001 -0.00001 3.13881 D100 0.00358 0.00000 0.00000 -0.00001 -0.00001 0.00358 D101 -3.10969 0.00001 0.00000 0.00002 0.00002 -3.10967 D102 0.02595 0.00000 0.00000 0.00001 0.00001 0.02596 D103 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D104 3.13730 0.00000 0.00000 -0.00001 -0.00001 3.13730 D105 -0.02262 -0.00001 0.00000 -0.00001 -0.00001 -0.02264 D106 3.10850 -0.00001 0.00000 -0.00002 -0.00002 3.10849 D107 -3.13321 0.00000 0.00000 0.00000 0.00000 -3.13320 D108 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00395 0.00000 0.00000 0.00000 0.00000 0.00396 D112 -3.13577 0.00000 0.00000 0.00000 0.00000 -3.13577 D113 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00840 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022338 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032956 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.434221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993965 7.921991 6.673664 2 9 0 -2.010678 10.814460 2.839071 3 9 0 2.400781 9.472278 -0.008783 4 8 0 1.072484 8.392306 4.463272 5 7 0 1.122193 11.162703 5.087399 6 7 0 2.149523 10.896904 5.925536 7 7 0 2.716362 12.532191 4.469794 8 7 0 -0.510345 7.360089 6.486280 9 7 0 3.778771 4.298270 11.973763 10 6 0 3.076542 11.742760 5.516306 11 6 0 1.480707 12.132742 4.228027 12 6 0 -0.102827 10.394560 5.143638 13 6 0 -0.064948 9.168401 4.190315 14 6 0 -1.365505 8.318776 4.370711 15 6 0 -1.374984 7.103848 3.431746 16 6 0 -1.498350 7.858278 5.798891 17 6 0 -2.209956 7.232023 8.038062 18 6 0 -0.890567 7.007407 7.764728 19 6 0 2.999202 4.752870 11.272661 20 6 0 0.110641 6.432027 8.682009 21 6 0 -0.113908 6.390062 10.063440 22 6 0 0.827496 5.837316 10.916565 23 6 0 2.019258 5.323180 10.392658 24 6 0 2.259433 5.367878 9.015056 25 6 0 1.308560 5.919391 8.170682 26 6 0 0.058575 9.653506 2.748517 27 6 0 1.182125 9.326735 1.991415 28 6 0 1.304834 9.802269 0.696001 29 6 0 0.343468 10.604353 0.103776 30 6 0 -0.783139 10.936636 0.847778 31 6 0 -0.904095 10.460170 2.141796 32 1 0 4.044782 11.796563 5.993420 33 1 0 0.818876 12.512073 3.462801 34 1 0 0.912874 7.953530 5.317804 35 1 0 -2.220362 8.956743 4.135704 36 1 0 -2.758858 7.016627 8.942582 37 1 0 -1.022629 6.807000 10.483433 38 1 0 0.648115 5.810185 11.985155 39 1 0 3.183922 4.970305 8.612233 40 1 0 1.488682 5.950283 7.102667 41 1 0 1.956401 8.706694 2.422657 42 1 0 0.474394 10.958953 -0.911290 43 1 0 -1.567164 11.560948 0.436289 44 1 0 -0.941602 11.046514 4.897601 45 1 0 -0.211362 10.058990 6.175390 46 1 0 -0.494571 6.483290 3.611174 47 1 0 -2.270606 6.501208 3.599264 48 1 0 -1.367943 7.426720 2.388302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902789 0.000000 3 F 8.727072 5.419658 0.000000 4 O 4.652209 4.243907 4.788527 0.000000 5 N 5.473684 3.871838 5.519365 2.840265 0.000000 6 N 5.988763 5.180766 6.108096 3.093743 1.352232 7 N 7.662821 5.287226 5.433260 4.454327 2.190503 8 N 2.553275 5.242690 7.424409 2.768282 4.368286 9 N 9.332328 12.626204 13.124429 8.971766 10.079675 10 C 7.265592 5.823155 6.011518 4.043597 2.083245 11 C 6.613189 3.982064 5.086764 3.769994 1.344629 12 C 4.100398 3.021132 5.802250 2.419355 1.447025 13 C 4.037289 2.884654 4.878995 1.403775 2.488233 14 C 2.848318 2.998434 5.890285 2.440854 3.845804 15 C 3.714902 3.811038 5.630551 2.951994 5.044936 16 C 1.733826 4.214502 7.178949 2.945888 4.276996 17 C 1.718228 6.316887 9.540931 4.989969 5.938002 18 C 2.539914 6.325377 8.794092 4.083030 5.337207 19 C 8.192200 11.531140 12.243443 7.957733 9.103108 20 C 3.986480 7.605632 9.487768 4.750324 6.026919 21 C 4.704478 8.681275 10.829284 6.064519 7.004786 22 C 6.078786 9.903186 11.621162 6.944997 7.900998 23 C 6.761445 10.171097 11.204935 6.743407 7.940436 24 C 6.293155 9.275877 9.914422 5.592383 7.092235 25 C 4.976263 7.962732 8.984409 4.462727 6.085531 26 C 5.265257 2.374409 3.622359 2.357758 2.979819 27 C 6.429347 3.622959 2.346721 2.644854 3.599928 28 C 7.599183 4.075524 1.344141 4.029182 4.600924 29 C 7.842000 3.614967 2.350915 4.942654 5.074905 30 C 6.922195 2.342440 3.607685 4.794658 4.653577 31 C 5.598905 1.355079 4.064866 3.684044 3.643620 32 H 8.063436 6.898045 6.643153 4.771255 3.124768 33 H 6.776153 3.358169 4.877979 4.247086 2.133569 34 H 4.135547 4.782906 5.735242 0.973768 3.224234 35 H 2.847880 2.275156 6.228765 3.356892 4.116389 36 H 2.454169 7.227458 10.619748 6.052759 6.864033 37 H 4.432122 8.687476 11.353857 6.568489 7.258760 38 H 6.777640 10.759312 12.662437 7.964054 8.743754 39 H 7.115953 9.719434 9.757202 5.777728 7.417612 40 H 4.915872 7.354181 7.988060 3.619821 5.600441 41 H 6.572134 4.511518 2.587566 2.245942 3.718700 42 H 8.876046 4.501296 2.595320 5.985925 6.037004 43 H 7.360885 2.554860 4.506132 5.764081 5.387398 44 H 4.138749 2.331162 6.141853 3.360061 2.075759 45 H 3.543717 3.865139 6.738808 2.712462 2.044573 46 H 4.206623 4.653359 5.515543 2.612676 5.166243 47 H 3.463208 4.387436 6.608111 3.936878 5.954424 48 H 4.610160 3.477510 4.912597 3.345675 5.238651 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460761 6.420941 0.000000 9 N 9.098212 11.190876 7.608135 0.000000 10 C 1.319965 1.359455 5.745817 9.879894 0.000000 11 C 2.203667 1.320929 5.642890 11.254176 2.087688 12 C 2.436554 3.601577 3.343168 9.943950 3.473458 13 C 3.301908 4.373657 2.956319 9.953613 4.272533 14 C 4.628137 5.867225 2.475078 10.021698 5.724320 15 C 5.747035 6.876304 3.184877 10.363325 6.758771 16 C 4.749344 6.432399 1.302631 8.868523 6.008219 17 C 6.074469 8.068018 2.305017 7.743481 7.392771 18 C 5.268108 7.374941 1.379632 6.845299 6.573958 19 C 8.189191 10.338125 6.482589 1.142774 9.055394 20 C 5.629415 7.857769 2.463362 5.370636 6.857269 21 C 6.523572 8.776391 3.727491 4.814341 7.714063 22 C 7.228939 9.484198 4.871969 3.492327 8.312357 23 C 7.144127 9.356073 5.080127 2.578025 8.130662 24 C 6.334615 8.496798 4.246797 3.493765 7.317653 25 C 5.524811 7.707632 2.867270 4.815952 6.639510 26 C 4.001444 4.279422 4.422024 11.297060 4.597147 27 C 4.344950 4.332573 5.189987 11.474985 4.674489 28 C 5.409229 4.866867 6.541135 12.790710 5.489972 29 C 6.102484 5.330038 7.210451 13.873160 6.169372 30 C 5.863933 5.283114 6.682724 13.735590 6.110820 31 C 4.881804 4.777086 5.351642 12.512626 5.373809 32 H 2.099047 2.151112 6.377648 9.594772 1.080750 33 H 3.231788 2.148230 6.119737 12.192785 3.147345 34 H 3.249937 4.993578 1.934699 8.116408 4.367966 35 H 5.105254 6.104645 3.316424 10.914492 6.142080 36 H 6.946317 8.966901 3.347715 7.701826 8.253945 37 H 6.896687 9.106136 4.067626 5.618563 8.114018 38 H 8.052820 10.292893 5.829396 3.476639 9.107069 39 H 6.588846 8.634844 4.886548 3.479276 7.447311 40 H 5.127515 7.194493 2.522617 5.630384 6.212136 41 H 4.135756 4.404854 4.940770 10.676087 4.476949 42 H 7.039325 6.038010 8.285262 14.876430 6.978504 43 H 6.662323 5.963310 7.440865 14.643729 6.885030 44 H 3.260995 3.971266 4.037277 10.857844 4.124686 45 H 2.517599 4.194919 2.733150 9.095503 3.752304 46 H 5.641586 6.901922 3.005871 9.642025 6.636596 47 H 6.653663 7.874035 3.488704 10.563149 7.729224 48 H 6.076740 6.861486 4.187283 11.320641 6.940177 11 12 13 14 15 11 C 0.000000 12 C 2.523331 0.000000 13 C 3.343320 1.553616 0.000000 14 C 4.761053 2.549638 1.563923 0.000000 15 C 5.837706 3.921447 2.560078 1.535511 0.000000 16 C 5.441824 2.968092 2.521623 1.506454 2.487521 17 C 7.221801 4.776957 4.812044 3.917089 4.683135 18 C 6.663352 4.354705 4.257695 3.669415 4.361043 19 C 10.314805 8.889104 8.890756 8.910851 9.281193 20 C 7.362961 5.316701 5.262499 4.932152 5.497608 21 C 8.341056 6.343546 6.497319 6.139511 6.788164 22 C 9.208453 7.413546 7.558771 7.335878 7.904273 23 C 9.201242 7.600944 7.589381 7.529546 7.946443 24 C 8.323788 6.770206 6.566952 6.589227 6.884470 25 C 7.360699 5.584097 5.318450 5.229479 5.573317 26 C 3.218388 2.512332 1.526226 2.537917 3.003772 27 C 3.600730 3.567612 2.532869 3.628699 3.681656 28 C 4.235238 4.702530 3.806353 4.778594 4.684784 29 C 4.542987 5.063931 4.350697 5.133341 5.126597 30 C 4.240489 4.383044 3.849026 4.427572 4.660197 31 C 3.582895 3.107634 2.563058 3.125145 3.626376 32 H 3.131151 4.459865 5.200798 6.633204 7.612989 33 H 1.080501 2.856328 3.534199 4.814516 5.836342 34 H 4.356129 2.649643 1.924391 2.494274 3.084391 35 H 4.877849 2.750855 2.166469 1.092250 2.154864 36 H 8.147121 5.735583 5.871228 4.953688 5.682608 37 H 8.588384 6.498464 6.789455 6.306220 7.066723 38 H 10.041960 8.269629 8.517370 8.266042 8.884104 39 H 8.568705 7.228859 6.908873 7.063997 7.223093 40 H 6.818095 5.110997 4.609972 4.606487 4.796556 41 H 3.901724 3.806973 2.724636 3.870459 3.832166 42 H 5.366845 6.108508 5.433538 6.185087 6.094587 43 H 4.898341 5.065953 4.698260 5.102159 5.373587 44 H 2.737846 1.090469 2.189996 2.810314 4.228613 45 H 3.309950 1.090367 2.180621 2.759939 4.196959 46 H 6.016522 4.218997 2.780252 2.168970 1.091976 47 H 6.795724 4.716200 3.511152 2.172070 1.092418 48 H 5.800520 4.242696 2.824624 2.173871 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431556 0.000000 18 C 2.226633 1.365997 0.000000 19 C 7.735224 6.613936 5.702529 0.000000 20 C 3.596584 2.537682 1.474749 4.227863 0.000000 21 C 4.717914 3.033887 2.503675 3.719418 1.400191 22 C 5.973645 4.411021 3.775570 2.453392 2.420909 23 C 6.316881 5.203274 4.267285 1.435252 2.792612 24 C 5.537756 4.940141 3.764822 2.454032 2.420876 25 C 4.154927 3.757731 2.486914 3.720392 1.399736 26 C 3.866735 6.244124 5.750224 10.262774 6.751812 27 C 4.882437 7.242649 6.557933 10.505405 7.368274 28 C 6.138113 8.536145 7.911886 11.842003 8.749912 29 C 6.585405 8.991411 8.552839 12.885526 9.541939 30 C 5.873784 8.213412 7.955789 12.697371 9.081053 31 C 4.527397 6.847784 6.598418 11.453457 7.747904 32 H 6.802517 8.008578 7.101494 8.864379 7.175251 33 H 5.699532 7.614838 7.192365 11.222876 8.044171 34 H 2.460594 4.203860 3.183550 7.075119 3.778416 35 H 2.119934 4.266517 4.328750 9.790431 5.698830 36 H 3.489992 1.079743 2.208605 6.611288 2.940014 37 H 4.824565 2.751405 2.729279 4.584480 2.161027 38 H 6.860893 5.076390 4.648966 2.674541 3.403871 39 H 6.178912 5.876985 4.633521 2.675683 3.403903 40 H 3.776590 4.024642 2.686385 4.593944 2.150673 41 H 4.904495 7.146044 6.287331 9.748986 6.910892 42 H 7.650649 10.059156 9.630738 13.904631 10.613989 43 H 6.517055 8.771529 8.654394 13.587810 9.854581 44 H 3.359634 5.101132 4.953524 9.786790 6.059905 45 H 2.577058 3.931369 3.507060 8.027752 4.420598 46 H 2.772051 4.806296 4.205178 8.596463 5.107081 47 H 2.697476 4.498966 4.417220 9.471461 5.613325 48 H 3.440257 5.715477 5.413841 10.254427 6.541130 21 22 23 24 25 21 C 0.000000 22 C 1.385494 0.000000 23 C 2.407700 1.399682 0.000000 24 C 2.788677 2.426221 1.399096 0.000000 25 C 2.414017 2.788912 2.407850 1.386108 0.000000 26 C 8.011735 9.048290 9.001605 7.904422 6.701190 27 C 8.686848 9.589583 9.343989 8.134167 7.057572 28 C 10.069999 10.973086 10.705036 9.475324 8.423040 29 C 10.824248 11.826890 11.685896 10.512018 9.378446 30 C 10.297942 11.400775 11.422305 10.342763 9.119916 31 C 8.941063 10.068056 10.149452 9.120365 7.865239 32 H 7.942922 8.372628 8.084598 7.324326 6.838752 33 H 9.050830 10.005551 10.057038 9.162001 8.115872 34 H 5.100958 5.985965 5.822111 4.708343 3.526075 35 H 6.794340 8.062279 8.386098 7.533697 6.161156 36 H 2.940182 4.260203 5.272655 5.282696 4.282949 37 H 1.084438 2.133274 3.385712 3.872872 3.401634 38 H 2.147074 1.083881 2.157140 3.407854 3.872766 39 H 3.872647 3.407990 2.156589 1.083979 2.147723 40 H 3.395273 3.872434 3.390990 2.142542 1.083538 41 H 8.248304 9.036272 8.658697 7.395894 6.420946 42 H 11.902334 12.893952 12.725085 11.531645 10.419944 43 H 11.024157 12.179103 12.284196 11.251320 9.995888 44 H 7.003821 8.154347 8.468701 7.710186 6.485651 45 H 5.346724 6.432767 6.722270 6.014571 4.840210 46 H 6.464157 7.452105 7.324870 6.166897 4.935420 47 H 6.815370 7.973824 8.120400 7.150978 5.834963 48 H 7.845700 8.948599 8.942468 7.830106 6.547643 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442891 2.786028 2.381062 1.390394 0.000000 31 C 1.394830 2.378992 2.720758 2.393894 1.384244 32 H 5.568836 5.505533 6.288654 7.057549 7.108159 33 H 3.042970 3.527507 3.903124 3.892102 3.447723 34 H 3.197026 3.608746 4.993248 5.876834 5.635291 35 H 2.757412 4.038785 4.997347 5.054135 4.098297 36 H 7.297773 8.317852 9.606221 10.030987 9.208462 37 H 8.312673 9.128219 10.496788 11.136580 10.486043 38 H 10.021684 10.607833 11.992206 12.815772 12.343830 39 H 8.129165 8.174405 9.462852 10.592664 10.565104 40 H 5.892171 6.133458 7.477765 8.482710 8.315559 41 H 2.145782 1.081630 2.146198 3.402922 3.867553 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377688 2.162441 1.083413 44 H 2.749434 3.989207 4.924232 4.982737 4.054411 45 H 3.461321 4.470308 5.691086 6.121255 5.429608 46 H 3.331729 3.676971 4.769876 5.476068 5.248992 47 H 4.010715 4.742377 5.666544 5.990628 5.427362 48 H 2.668948 3.204750 3.956116 4.271456 3.877463 31 32 33 34 35 31 C 0.000000 32 H 6.411890 0.000000 33 H 2.987304 4.162025 0.000000 34 H 4.435273 5.003419 4.922416 0.000000 35 H 2.822857 7.125147 4.725477 3.495850 0.000000 36 H 7.845305 8.822406 8.545648 5.243894 5.211536 37 H 9.107283 8.410387 9.231916 5.634220 6.808056 38 H 10.996519 9.125510 10.843199 7.008395 8.929886 39 H 9.418973 7.361865 9.433364 4.991047 8.070767 40 H 7.118617 6.476347 7.533548 2.744137 5.621270 41 H 3.366898 5.163233 4.105700 3.168293 4.521327 42 H 3.386791 7.818202 4.654409 6.930111 6.061575 43 H 2.135446 7.901339 3.969585 6.556923 4.571020 44 H 2.817741 5.160176 2.702923 3.630730 2.565708 45 H 4.112263 4.600764 3.799624 2.536203 3.067793 46 H 4.259385 7.383203 6.171984 2.656143 3.061283 47 H 4.434518 8.582359 6.759735 3.898354 2.513949 48 H 3.078594 7.835177 5.638930 3.749885 2.474065 36 37 38 39 40 36 H 0.000000 37 H 2.330807 0.000000 38 H 4.724429 2.457681 0.000000 39 H 6.293902 4.956805 4.302594 0.000000 40 H 4.750155 4.297701 4.956296 2.472445 0.000000 41 H 8.221886 8.801112 10.076841 7.333366 5.451518 42 H 11.094802 12.219636 13.887342 11.571643 9.504686 43 H 9.717407 11.128416 13.090265 11.526294 9.233545 44 H 5.992018 7.012957 8.954315 8.230355 6.061366 45 H 4.837671 5.458281 7.248752 6.584897 4.542188 46 H 5.816816 6.900115 8.478346 6.389916 4.050668 47 H 5.390277 7.003052 8.906156 7.564747 5.168132 48 H 6.712779 8.126158 9.938675 8.092637 5.706611 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950549 2.519192 0.000000 44 H 4.471971 5.979626 4.534234 0.000000 45 H 4.539924 7.176436 6.085340 1.772342 0.000000 46 H 3.516157 6.436080 6.083828 4.762115 4.409200 47 H 4.910821 6.910254 6.008345 4.910370 4.851260 48 H 3.562411 5.172830 4.576230 4.425071 4.754846 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774332 1.771385 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321785 0.0730479 0.0655484 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1163312251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0738702296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000478 0.000267 -0.000400 Rot= 1.000000 -0.000002 0.000016 0.000014 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3505 3334. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3661 3571. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390307 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000648 0.000042596 -0.000021007 2 9 0.000001214 0.000003275 -0.000000072 3 9 0.000000813 -0.000000530 -0.000001995 4 8 -0.000002296 -0.000001810 -0.000008208 5 7 0.000015742 -0.000021496 -0.000022360 6 7 -0.000002484 0.000005060 0.000004163 7 7 0.000003097 0.000001712 0.000001723 8 7 -0.000003872 0.000026710 0.000004810 9 7 0.029604095 -0.017255601 0.026610708 10 6 0.000001094 0.000000588 0.000000244 11 6 -0.000004660 0.000007467 0.000010772 12 6 -0.000001249 0.000009961 0.000007830 13 6 -0.000005081 0.000016838 0.000007222 14 6 0.000002368 0.000023715 0.000008355 15 6 0.000011686 0.000004554 -0.000000913 16 6 -0.000032153 -0.000022182 -0.000019074 17 6 0.000013412 -0.000024360 -0.000008670 18 6 -0.000022451 0.000008087 0.000010686 19 6 -0.029025841 0.016915450 -0.026094732 20 6 0.000060570 -0.000039162 0.000053276 21 6 -0.000044687 0.000074606 -0.000130765 22 6 0.000362917 -0.000157618 -0.000173574 23 6 -0.000665919 0.000386709 -0.000604859 24 6 -0.000085505 -0.000002873 0.000424781 25 6 -0.000141931 0.000034335 -0.000041899 26 6 -0.000009071 -0.000022502 -0.000007138 27 6 0.000006074 0.000013906 0.000004042 28 6 -0.000001859 0.000002995 0.000001787 29 6 -0.000000232 0.000000014 -0.000000362 30 6 0.000001744 0.000006022 0.000002757 31 6 -0.000004026 -0.000005066 -0.000001356 32 1 0.000002055 -0.000002224 -0.000000856 33 1 0.000003449 -0.000004632 -0.000003692 34 1 -0.000005808 -0.000005316 0.000009333 35 1 -0.000009418 -0.000012736 -0.000002522 36 1 0.000002901 -0.000010015 -0.000004877 37 1 -0.000016909 0.000008874 -0.000012651 38 1 0.000000694 -0.000001348 0.000012644 39 1 0.000008594 -0.000012759 -0.000004973 40 1 -0.000014929 0.000006006 -0.000012880 41 1 -0.000000983 0.000000081 0.000000293 42 1 0.000000043 0.000002356 0.000000791 43 1 -0.000000932 0.000000311 0.000000352 44 1 -0.000000247 0.000000587 0.000004223 45 1 0.000003219 -0.000003415 -0.000000611 46 1 -0.000001424 0.000000563 0.000000126 47 1 -0.000001679 0.000002089 0.000001187 48 1 -0.000000782 0.000000180 -0.000002057 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604095 RMS 0.005064347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043385350 RMS 0.002691382 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 -- RFO/linear search Update second derivatives using D2CorX and points 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312150 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27643 R2 3.24698 0.00004 0.00000 0.00004 0.00004 3.24702 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84017 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46162 0.00002 0.00000 0.00002 0.00002 2.46164 R14 2.60713 0.00001 0.00000 0.00001 0.00001 2.60714 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R21 2.95539 -0.00001 0.00000 -0.00001 -0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78687 0.00006 0.00000 0.00007 0.00007 2.78694 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64598 -0.00012 0.00000 -0.00013 -0.00013 2.64584 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61820 0.00015 0.00000 0.00017 0.00017 2.61838 R36 2.04929 0.00001 0.00000 0.00002 0.00002 2.04931 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64391 -0.00030 0.00000 -0.00035 -0.00035 2.64356 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04759 0.00001 0.00000 0.00001 0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86183 -0.00001 0.00000 -0.00001 -0.00001 1.86182 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25689 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95814 0.00002 0.00000 0.00003 0.00003 1.95816 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A17 1.85919 0.00000 0.00000 0.00000 0.00000 1.85919 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92947 -0.00001 0.00000 -0.00001 -0.00001 1.92947 A23 1.86903 0.00000 0.00000 0.00000 0.00000 1.86903 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90794 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92724 0.00001 0.00000 0.00001 0.00001 1.92725 A27 1.94383 0.00000 0.00000 0.00000 0.00000 1.94383 A28 1.92704 -0.00001 0.00000 -0.00002 -0.00002 1.92702 A29 1.88465 0.00001 0.00000 0.00001 0.00001 1.88466 A30 1.91486 0.00001 0.00000 0.00001 0.00001 1.91487 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14498 0.00001 0.00000 0.00002 0.00002 2.14500 A41 2.15352 -0.00001 0.00000 -0.00001 -0.00001 2.15350 A42 1.92608 0.00002 0.00000 0.00002 0.00002 1.92610 A43 2.10988 0.00000 0.00000 -0.00001 -0.00001 2.10988 A44 2.24701 -0.00001 0.00000 -0.00001 -0.00001 2.24699 A45 1.99279 -0.00003 0.00000 -0.00003 -0.00003 1.99276 A46 2.08175 0.00001 0.00000 0.00001 0.00001 2.08176 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20862 A48 2.11353 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09058 0.00004 0.00000 0.00005 0.00005 2.09063 A50 2.07908 -0.00009 0.00000 -0.00010 -0.00010 2.07898 A51 2.10656 -0.00001 0.00000 -0.00001 -0.00001 2.10654 A52 2.10014 -0.00001 0.00000 -0.00002 -0.00002 2.10012 A53 2.07634 0.00003 0.00000 0.00003 0.00003 2.07637 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09348 0.00003 0.00000 0.00003 0.00003 2.09351 A59 2.09784 -0.00007 0.00000 -0.00008 -0.00008 2.09776 A60 2.08836 0.00009 0.00000 0.00011 0.00011 2.08846 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A64 2.08506 -0.00001 0.00000 -0.00001 -0.00001 2.08505 A65 2.09180 0.00002 0.00000 0.00003 0.00003 2.09182 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 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2.04380 D51 -1.06580 0.00000 0.00000 -0.00001 -0.00001 -1.06581 D52 -2.13063 -0.00001 0.00000 -0.00001 -0.00001 -2.13064 D53 1.04294 0.00000 0.00000 0.00000 0.00000 1.04293 D54 1.00566 -0.00001 0.00000 -0.00001 -0.00001 1.00565 D55 3.10250 -0.00001 0.00000 -0.00001 -0.00001 3.10249 D56 -1.08951 -0.00001 0.00000 -0.00001 -0.00001 -1.08951 D57 -1.13327 0.00001 0.00000 0.00001 0.00001 -1.13326 D58 0.96357 0.00001 0.00000 0.00001 0.00001 0.96358 D59 3.05475 0.00001 0.00000 0.00001 0.00001 3.05475 D60 3.08337 0.00000 0.00000 0.00000 0.00000 3.08337 D61 -1.10297 0.00000 0.00000 0.00000 0.00000 -1.10297 D62 0.98820 0.00000 0.00000 0.00000 0.00000 0.98820 D63 2.37382 -0.00002 0.00000 -0.00002 -0.00002 2.37379 D64 -0.78417 -0.00001 0.00000 -0.00001 -0.00001 -0.78418 D65 -1.76051 -0.00002 0.00000 -0.00003 -0.00003 -1.76054 D66 1.36469 -0.00001 0.00000 -0.00001 -0.00001 1.36468 D67 0.31401 -0.00002 0.00000 -0.00003 -0.00003 0.31398 D68 -2.84397 -0.00001 0.00000 -0.00001 -0.00001 -2.84398 D69 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0.00000 0.00000 -3.11583 D88 0.01617 0.00000 0.00000 0.00000 0.00000 0.01617 D89 3.13862 0.00000 0.00000 -0.00001 -0.00001 3.13861 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D92 -3.13121 0.00000 0.00000 0.00000 0.00000 -3.13120 D93 3.14102 0.00001 0.00000 0.00001 0.00001 3.14102 D94 0.00220 0.00001 0.00000 0.00001 0.00001 0.00221 D95 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D96 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D100 0.00358 0.00000 0.00000 0.00000 0.00000 0.00358 D101 -3.10967 0.00001 0.00000 0.00001 0.00001 -3.10967 D102 0.02596 0.00000 0.00000 0.00001 0.00001 0.02597 D103 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D104 3.13730 0.00000 0.00000 0.00000 0.00000 3.13729 D105 -0.02264 0.00000 0.00000 -0.00001 -0.00001 -0.02264 D106 3.10849 -0.00001 0.00000 -0.00001 -0.00001 3.10848 D107 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13320 D108 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D112 -3.13577 0.00000 0.00000 0.00000 0.00000 -3.13577 D113 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D114 0.00017 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00840 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032983 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.072940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994540 7.922473 6.673047 2 9 0 -2.010754 10.814828 2.838458 3 9 0 2.400936 9.472370 -0.008911 4 8 0 1.072078 8.392462 4.462990 5 7 0 1.121925 11.162861 5.087110 6 7 0 2.149153 10.897000 5.925353 7 7 0 2.716247 12.532243 4.469662 8 7 0 -0.510956 7.360380 6.485833 9 7 0 3.796225 4.287620 11.990175 10 6 0 3.076270 11.742793 5.516213 11 6 0 1.480590 12.132873 4.227772 12 6 0 -0.103156 10.394803 5.143232 13 6 0 -0.065270 9.168639 4.189918 14 6 0 -1.365898 8.319104 4.370194 15 6 0 -1.375372 7.104174 3.431231 16 6 0 -1.498888 7.858632 5.798368 17 6 0 -2.210642 7.232459 8.037513 18 6 0 -0.891253 7.007737 7.764278 19 6 0 2.998642 4.752769 11.272816 20 6 0 0.109896 6.432290 8.681641 21 6 0 -0.114624 6.390390 10.063007 22 6 0 0.826820 5.837548 10.916174 23 6 0 2.018413 5.323325 10.392449 24 6 0 2.258546 5.367947 9.015024 25 6 0 1.307743 5.919522 8.170469 26 6 0 0.058434 9.653737 2.748132 27 6 0 1.182047 9.326898 1.991152 28 6 0 1.304930 9.802429 0.695754 29 6 0 0.343681 10.604576 0.103424 30 6 0 -0.782987 10.936928 0.847304 31 6 0 -0.904118 10.460466 2.141307 32 1 0 4.044464 11.796534 5.993426 33 1 0 0.818861 12.512243 3.462477 34 1 0 0.912343 7.953699 5.317513 35 1 0 -2.220694 8.957122 4.135106 36 1 0 -2.759612 7.017113 8.942001 37 1 0 -1.023313 6.807430 10.482990 38 1 0 0.647419 5.810486 11.984771 39 1 0 3.183020 4.970258 8.612259 40 1 0 1.487937 5.950323 7.102457 41 1 0 1.956236 8.706807 2.422479 42 1 0 0.474743 10.959171 -0.911625 43 1 0 -1.566926 11.561292 0.435729 44 1 0 -0.941861 11.046815 4.897112 45 1 0 -0.211816 10.059243 6.174975 46 1 0 -0.495015 6.483561 3.610740 47 1 0 -2.271048 6.501594 3.598675 48 1 0 -1.368218 7.427040 2.387785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902818 0.000000 3 F 8.727079 5.419660 0.000000 4 O 4.652163 4.243915 4.788524 0.000000 5 N 5.473627 3.871852 5.519335 2.840268 0.000000 6 N 5.988692 5.180781 6.108065 3.093753 1.352231 7 N 7.662766 5.287238 5.433219 4.454338 2.190505 8 N 2.553270 5.242704 7.424373 2.768227 4.368247 9 N 9.359406 12.652247 13.145590 8.996067 10.103124 10 C 7.265524 5.823169 6.011481 4.043610 2.083246 11 C 6.613141 3.982075 5.086728 3.769998 1.344629 12 C 4.100348 3.021148 5.802236 2.419354 1.447027 13 C 4.037262 2.884665 4.878995 1.403773 2.488233 14 C 2.848319 2.998448 5.890299 2.440844 3.845801 15 C 3.714928 3.811042 5.630580 2.951986 5.044934 16 C 1.733815 4.214518 7.178946 2.945857 4.276971 17 C 1.718250 6.316921 9.540901 4.989897 5.937924 18 C 2.539949 6.325419 8.794055 4.082969 5.337150 19 C 8.192870 11.531739 12.243744 7.958188 9.103532 20 C 3.986555 7.605694 9.487711 4.750272 6.026869 21 C 4.704575 8.681306 10.829136 6.064384 7.004647 22 C 6.078966 9.903264 11.620984 6.944878 7.900888 23 C 6.761599 10.171213 11.204874 6.743415 7.940434 24 C 6.293280 9.276066 9.914533 5.592532 7.092351 25 C 4.976316 7.962837 8.984434 4.462776 6.085575 26 C 5.265252 2.374411 3.622361 2.357758 2.979813 27 C 6.429341 3.622960 2.346723 2.644852 3.599907 28 C 7.599192 4.075524 1.344143 4.029180 4.600900 29 C 7.842024 3.614966 2.350916 4.942653 5.074886 30 C 6.922225 2.342438 3.607686 4.794660 4.653568 31 C 5.598923 1.355078 4.064868 3.684047 3.643620 32 H 8.063362 6.898060 6.643115 4.771271 3.124769 33 H 6.776118 3.358175 4.877942 4.247086 2.133568 34 H 4.135478 4.782914 5.735248 0.973775 3.224241 35 H 2.847891 2.275179 6.228790 3.356888 4.116394 36 H 2.454184 7.227493 10.619716 6.052683 6.863945 37 H 4.432237 8.687528 11.353739 6.568363 7.258605 38 H 6.777814 10.759385 12.662252 7.963927 8.743615 39 H 7.116063 9.719622 9.757318 5.777888 7.417757 40 H 4.915930 7.354314 7.988113 3.619913 5.600548 41 H 6.572114 4.511518 2.587567 2.245937 3.718673 42 H 8.876075 4.501295 2.595321 5.985925 6.036983 43 H 7.360925 2.554858 4.506132 5.764083 5.387394 44 H 4.138713 2.331181 6.141843 3.360060 2.075760 45 H 3.543644 3.865156 6.738794 2.712459 2.044575 46 H 4.206639 4.653360 5.515559 2.612664 5.166238 47 H 3.463250 4.387444 6.608148 3.936866 5.954420 48 H 4.610190 3.477508 4.912642 3.345678 5.238657 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460716 6.420899 0.000000 9 N 9.120242 11.211524 7.634883 0.000000 10 C 1.319965 1.359454 5.745771 9.900006 0.000000 11 C 2.203665 1.320930 5.642852 11.276749 2.087687 12 C 2.436557 3.601580 3.343142 9.969126 3.473462 13 C 3.301913 4.373663 2.956291 9.978952 4.272540 14 C 4.628136 5.867226 2.475077 10.048109 5.724322 15 C 5.747037 6.876308 3.184878 10.389124 6.758775 16 C 4.749316 6.432376 1.302641 8.895439 6.008193 17 C 6.074363 8.067931 2.304997 7.770332 7.392665 18 C 5.268024 7.374871 1.379640 6.872386 6.573872 19 C 8.189540 10.338417 6.483218 1.169233 9.055658 20 C 5.629327 7.857688 2.463409 5.397687 6.857167 21 C 6.523373 8.776200 3.727484 4.840491 7.713842 22 C 7.228756 9.484008 4.872021 3.517544 8.312131 23 C 7.144081 9.356007 5.080251 2.605000 8.130578 24 C 6.334702 8.496878 4.246968 3.518961 7.317719 25 C 5.524834 7.707654 2.867357 4.842086 6.639521 26 C 4.001442 4.279420 4.422001 11.321733 4.597147 27 C 4.344933 4.332554 5.189952 11.498204 4.674472 28 C 5.409206 4.866836 6.541105 12.813415 5.489945 29 C 6.102466 5.330010 7.210433 13.896720 6.169349 30 C 5.863925 5.283101 6.682717 13.760308 6.110810 31 C 4.881806 4.777085 5.351636 12.537840 5.373811 32 H 2.099048 2.151112 6.377599 9.612825 1.080750 33 H 3.231787 2.148231 6.119704 12.216004 3.147345 34 H 3.249951 4.993595 1.934626 8.141334 4.367985 35 H 5.105259 6.104654 3.316430 10.941191 6.142088 36 H 6.946197 8.966800 3.347694 7.727903 8.253822 37 H 6.896461 9.105927 4.067620 5.643491 8.113770 38 H 8.052600 10.292664 5.829436 3.497732 9.106801 39 H 6.588976 8.634964 4.886699 3.500333 7.447424 40 H 5.127611 7.194583 2.522709 5.655312 6.212220 41 H 4.135733 4.404831 4.940723 10.698391 4.476928 42 H 7.039303 6.037976 8.285245 14.899607 6.978475 43 H 6.662319 5.963299 7.440866 14.668841 6.885022 44 H 3.260995 3.971268 4.037266 10.883369 4.124688 45 H 2.517602 4.194922 2.733126 9.120996 3.752308 46 H 5.641587 6.901921 3.005865 9.667048 6.636598 47 H 6.653660 7.874037 3.488713 10.589181 7.729226 48 H 6.076751 6.861499 4.187283 11.346071 6.940192 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.343321 1.553615 0.000000 14 C 4.761052 2.549634 1.563919 0.000000 15 C 5.837706 3.921443 2.560076 1.535511 0.000000 16 C 5.441801 2.968069 2.521604 1.506453 2.487528 17 C 7.221730 4.776900 4.812006 3.917093 4.683158 18 C 6.663298 4.354675 4.257675 3.669438 4.361073 19 C 10.315186 8.889628 8.891283 8.911462 9.281786 20 C 7.362907 5.316694 5.262496 4.932202 5.497659 21 C 8.340911 6.343472 6.497251 6.139524 6.788183 22 C 9.208326 7.413521 7.558738 7.335939 7.904326 23 C 9.201220 7.601001 7.589438 7.529662 7.946556 24 C 8.323895 6.770353 6.567117 6.589413 6.884663 25 C 7.360738 5.584168 5.318525 5.229574 5.573408 26 C 3.218382 2.512328 1.526227 2.537922 3.003779 27 C 3.600707 3.567601 2.532867 3.628706 3.681673 28 C 4.235208 4.702519 3.806353 4.778607 4.684809 29 C 4.542962 5.063925 4.350700 5.133358 5.126622 30 C 4.240475 4.383044 3.849031 4.427589 4.660215 31 C 3.582892 3.107637 2.563063 3.125157 3.626386 32 H 3.131151 4.459869 5.200806 6.633206 7.612995 33 H 1.080501 2.856328 3.534196 4.814513 5.836338 34 H 4.356138 2.649641 1.924390 2.494257 3.084378 35 H 4.877856 2.750856 2.166471 1.092250 2.154861 36 H 8.147041 5.735520 5.871187 4.953690 5.682630 37 H 8.588226 6.498380 6.789397 6.306251 7.066775 38 H 10.041802 8.269581 8.517326 8.266099 8.884163 39 H 8.568842 7.229024 6.909044 7.064173 7.223266 40 H 6.818196 5.111119 4.610086 4.606600 4.796646 41 H 3.901699 3.806957 2.724631 3.870462 3.832182 42 H 5.366816 6.108501 5.433541 6.185105 6.094615 43 H 4.898331 5.065956 4.698265 5.102177 5.373604 44 H 2.737848 1.090469 2.189995 2.810313 4.228611 45 H 3.309952 1.090367 2.180619 2.759932 4.196954 46 H 6.016517 4.218993 2.780248 2.168969 1.091976 47 H 6.795723 4.716194 3.511148 2.172068 1.092418 48 H 5.800528 4.242698 2.824629 2.173874 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431555 0.000000 18 C 2.226667 1.365995 0.000000 19 C 7.735874 6.614581 5.703158 0.000000 20 C 3.596652 2.537729 1.474786 4.228455 0.000000 21 C 4.717952 3.033974 2.503683 3.719928 1.400120 22 C 5.973747 4.411195 3.775655 2.453721 2.420916 23 C 6.317023 5.203405 4.267398 1.435768 2.792688 24 C 5.537933 4.940199 3.764905 2.454346 2.420881 25 C 4.155020 3.757727 2.486923 3.720888 1.399666 26 C 3.866728 6.244104 5.750212 10.263262 6.751806 27 C 4.882428 7.242616 6.557900 10.505806 7.368236 28 C 6.138111 8.536125 7.911862 11.842380 8.749876 29 C 6.585412 8.991413 8.552835 12.885953 9.541930 30 C 5.873794 8.213428 7.955803 12.697868 9.081071 31 C 4.527403 6.847794 6.598432 11.453986 7.747928 32 H 6.802490 8.008459 7.101394 8.864555 7.175126 33 H 5.699512 7.614786 7.192327 11.223292 8.044136 34 H 2.460548 4.203763 3.183467 7.075608 3.778354 35 H 2.119935 4.266538 4.328788 9.791065 5.698895 36 H 3.489987 1.079741 2.208593 6.611917 2.940048 37 H 4.824613 2.751501 2.729279 4.584929 2.160961 38 H 6.860986 5.076550 4.649031 2.674676 3.403856 39 H 6.179074 5.877029 4.633583 2.675792 3.403886 40 H 3.776695 4.024635 2.686388 4.594372 2.150607 41 H 4.904478 7.145990 6.287276 9.749333 6.910825 42 H 7.650658 10.059163 9.630736 13.905039 10.613978 43 H 6.517070 8.771561 8.654422 13.588335 9.854616 44 H 3.359620 5.101101 4.953519 9.787348 6.059925 45 H 2.577028 3.931293 3.507023 8.028305 4.420595 46 H 2.772056 4.806302 4.205192 8.597016 5.107111 47 H 2.697486 4.499011 4.417269 9.472089 5.613399 48 H 3.440265 5.715502 5.413870 10.254997 6.541175 21 22 23 24 25 21 C 0.000000 22 C 1.385585 0.000000 23 C 2.407697 1.399503 0.000000 24 C 2.788475 2.425848 1.398912 0.000000 25 C 2.413824 2.788710 2.407841 1.386194 0.000000 26 C 8.011665 9.048239 9.001642 7.904582 6.701258 27 C 8.686730 9.589461 9.343976 8.134305 7.057617 28 C 10.069885 10.972961 10.705014 9.475456 8.423084 29 C 10.824172 11.826815 11.685905 10.512164 9.378505 30 C 10.297908 11.400760 11.422355 10.342927 9.119993 31 C 8.941037 10.068059 10.149519 9.120536 7.865322 32 H 7.942663 8.372348 8.084474 7.324363 6.838744 33 H 9.050717 10.005460 10.057036 9.162119 8.115920 34 H 5.100815 5.985851 5.822133 4.708499 3.526127 35 H 6.794384 8.062380 8.386230 7.533881 6.161253 36 H 2.940306 4.260426 5.272783 5.282707 4.282914 37 H 1.084446 2.133380 3.385685 3.872678 3.401464 38 H 2.147132 1.083889 2.156951 3.407487 3.872572 39 H 3.872454 3.407623 2.156396 1.083987 2.147776 40 H 3.395102 3.872239 3.390955 2.142641 1.083544 41 H 8.248146 9.036099 8.658651 7.396014 6.420972 42 H 11.902255 12.893868 12.725085 11.531787 10.419999 43 H 11.024150 12.179121 12.284265 11.251491 9.995974 44 H 7.003791 8.154374 8.468783 7.710340 6.485732 45 H 5.346655 6.432764 6.722345 6.014717 4.840283 46 H 6.464142 7.452110 7.324960 6.167088 4.935504 47 H 6.815433 7.973929 8.120540 7.151169 5.835054 48 H 7.845711 8.948637 8.942569 7.830299 6.547733 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381062 1.390394 0.000000 31 C 1.394831 2.378992 2.720759 2.393895 1.384245 32 H 5.568837 5.505518 6.288628 7.057527 7.108149 33 H 3.042958 3.527481 3.903090 3.892072 3.447704 34 H 3.197031 3.608752 4.993254 5.876840 5.635297 35 H 2.757424 4.038801 4.997371 5.054164 4.098326 36 H 7.297751 8.317817 9.606200 10.030990 9.208481 37 H 8.312621 9.128124 10.496701 11.136534 10.486037 38 H 10.021625 10.607704 11.992074 12.815692 12.343810 39 H 8.129329 8.174549 9.462988 10.592811 10.565268 40 H 5.892274 6.133536 7.477838 8.482798 8.315665 41 H 2.145781 1.081630 2.146198 3.402921 3.867552 42 H 3.907851 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377688 2.162441 1.083413 44 H 2.749431 3.989198 4.924224 4.982734 4.054413 45 H 3.461317 4.470297 5.691075 6.121249 5.429609 46 H 3.331728 3.676978 4.769888 5.476079 5.248999 47 H 4.010724 4.742397 5.666576 5.990663 5.427390 48 H 2.668963 3.204782 3.956155 4.271491 3.877485 31 32 33 34 35 31 C 0.000000 32 H 6.411892 0.000000 33 H 2.987296 4.162025 0.000000 34 H 4.435278 5.003441 4.922420 0.000000 35 H 2.822879 7.125154 4.725485 3.495835 0.000000 36 H 7.845316 8.822268 8.545590 5.243793 5.211555 37 H 9.107281 8.410096 9.231799 5.634079 6.808123 38 H 10.996516 9.125180 10.843082 7.008272 8.929985 39 H 9.419145 7.361957 9.433506 4.991217 8.070942 40 H 7.118731 6.476416 7.533652 2.744240 5.621384 41 H 3.366897 5.163214 4.105674 3.168297 4.521337 42 H 3.386792 7.818173 4.654376 6.930117 6.061607 43 H 2.135446 7.901331 3.969571 6.556929 4.571050 44 H 2.817746 5.160177 2.702925 3.630727 2.565712 45 H 4.112267 4.600767 3.799625 2.536195 3.067788 46 H 4.259386 7.383207 6.171974 2.656132 3.061280 47 H 4.434533 8.582361 6.759733 3.898332 2.513944 48 H 3.078605 7.835193 5.638933 3.749885 2.474065 36 37 38 39 40 36 H 0.000000 37 H 2.330954 0.000000 38 H 4.724644 2.457761 0.000000 39 H 6.293903 4.956619 4.302219 0.000000 40 H 4.750120 4.297559 4.956109 2.472516 0.000000 41 H 8.221828 8.800976 10.076661 7.333497 5.451578 42 H 11.094811 12.219591 13.887254 11.571785 9.504770 43 H 9.717444 11.128440 13.090281 11.526463 9.233657 44 H 5.991981 7.012921 8.954321 8.230523 6.061493 45 H 4.837587 5.458188 7.248721 6.585061 4.542313 46 H 5.816822 6.900131 8.478359 6.390087 4.050744 47 H 5.390324 7.003155 8.906273 7.564911 5.168207 48 H 6.712806 8.126206 9.938721 8.092813 5.706702 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950548 2.519192 0.000000 44 H 4.471958 5.979622 4.534240 0.000000 45 H 4.539907 7.176429 6.085344 1.772343 0.000000 46 H 3.516166 6.436094 6.083835 4.762112 4.409196 47 H 4.910838 6.910294 6.008374 4.910368 4.851250 48 H 3.562443 5.172868 4.576248 4.425073 4.754846 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774333 1.771385 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320319 0.0729961 0.0654972 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2379872292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1955362832 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000594 -0.000232 0.000351 Rot= 1.000000 0.000000 -0.000015 -0.000017 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3636. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3045 2944. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3636. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2777 368. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438264 A.U. after 11 cycles NFock= 11 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 0.000009614 0.000017587 0.000024524 2 9 0.000000653 0.000001766 0.000002110 3 9 -0.000002230 0.000000183 0.000000342 4 8 -0.000006658 -0.000008515 0.000002078 5 7 0.000013292 -0.000023344 -0.000021538 6 7 -0.000001504 0.000003499 0.000005812 7 7 -0.000000348 0.000000056 0.000001547 8 7 0.000008888 0.000010437 0.000006451 9 7 -0.015241858 0.008880794 -0.013704547 10 6 0.000000940 -0.000000323 0.000001148 11 6 -0.000003327 0.000010426 0.000008349 12 6 0.000001643 0.000012699 0.000007266 13 6 -0.000000313 0.000022787 0.000005355 14 6 0.000001492 0.000027883 0.000004635 15 6 0.000010339 -0.000001182 0.000002024 16 6 0.000004792 -0.000035273 -0.000006316 17 6 -0.000015136 -0.000013076 -0.000003860 18 6 0.000014977 0.000009243 -0.000002553 19 6 0.014945184 -0.008711161 0.013434209 20 6 -0.000035999 0.000008051 -0.000028280 21 6 0.000043612 0.000004297 0.000072571 22 6 -0.000185736 0.000078078 0.000088296 23 6 0.000341191 -0.000202569 0.000309579 24 6 0.000048007 0.000008509 -0.000219270 25 6 0.000054047 -0.000060025 0.000015264 26 6 -0.000011459 -0.000023065 -0.000009371 27 6 0.000006732 0.000012751 0.000005146 28 6 0.000001470 0.000002035 0.000000245 29 6 -0.000001349 0.000000380 0.000000291 30 6 0.000002612 0.000005561 0.000002488 31 6 -0.000003667 -0.000004798 -0.000001831 32 1 0.000001846 -0.000002292 -0.000000826 33 1 0.000003610 -0.000004330 -0.000003611 34 1 0.000003878 0.000002680 -0.000004537 35 1 -0.000009673 -0.000012304 -0.000001330 36 1 -0.000002934 -0.000008406 -0.000001109 37 1 0.000008448 -0.000005828 0.000005422 38 1 0.000001538 0.000000758 -0.000007180 39 1 -0.000010001 -0.000005555 -0.000000657 40 1 0.000005343 -0.000004799 0.000004848 41 1 -0.000000427 0.000000148 -0.000000517 42 1 -0.000000022 0.000002299 0.000000987 43 1 -0.000000876 0.000000277 0.000000502 44 1 -0.000000366 0.000000360 0.000004137 45 1 0.000004057 -0.000000971 0.000000599 46 1 -0.000001618 0.000000835 -0.000000299 47 1 -0.000001516 0.000001415 -0.000000094 48 1 -0.000001190 0.000002020 0.000001502 ------------------------------------------------------------------- Cartesian Forces: Max 0.015241858 RMS 0.002607541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022338190 RMS 0.001385743 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312195 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27643 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24702 -0.00002 0.00000 -0.00004 -0.00004 3.24698 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84017 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46164 -0.00001 0.00000 -0.00002 -0.00002 2.46162 R14 2.60714 -0.00001 0.00000 -0.00002 -0.00002 2.60712 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90170 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78694 -0.00003 0.00000 -0.00007 -0.00007 2.78687 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64584 0.00006 0.00000 0.00013 0.00013 2.64598 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61838 -0.00008 0.00000 -0.00017 -0.00017 2.61821 R36 2.04931 -0.00001 0.00000 -0.00001 -0.00001 2.04929 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64356 0.00016 0.00000 0.00035 0.00035 2.64391 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04760 0.00000 0.00000 -0.00001 -0.00001 2.04759 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86182 0.00000 0.00000 0.00001 0.00001 1.86183 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25689 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95816 -0.00001 0.00000 -0.00003 -0.00003 1.95813 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A17 1.85919 0.00000 0.00000 0.00000 0.00000 1.85919 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92947 0.00000 0.00000 0.00000 0.00000 1.92947 A23 1.86903 0.00000 0.00000 0.00000 0.00000 1.86903 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92725 0.00000 0.00000 0.00000 0.00000 1.92725 A27 1.94383 0.00000 0.00000 0.00000 0.00000 1.94383 A28 1.92702 0.00001 0.00000 0.00001 0.00001 1.92704 A29 1.88466 0.00000 0.00000 0.00000 0.00000 1.88465 A30 1.91487 0.00000 0.00000 -0.00001 -0.00001 1.91487 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88968 0.00000 0.00000 -0.00001 -0.00001 1.88968 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14500 -0.00001 0.00000 -0.00001 -0.00001 2.14499 A41 2.15350 0.00000 0.00000 0.00001 0.00001 2.15351 A42 1.92610 -0.00001 0.00000 -0.00002 -0.00002 1.92608 A43 2.10988 0.00000 0.00000 0.00001 0.00001 2.10989 A44 2.24699 0.00000 0.00000 0.00001 0.00001 2.24700 A45 1.99276 0.00002 0.00000 0.00004 0.00004 1.99279 A46 2.08176 -0.00001 0.00000 -0.00001 -0.00001 2.08175 A47 2.20862 -0.00001 0.00000 -0.00002 -0.00002 2.20860 A48 2.11358 -0.00002 0.00000 -0.00005 -0.00005 2.11353 A49 2.09063 -0.00002 0.00000 -0.00005 -0.00005 2.09057 A50 2.07898 0.00005 0.00000 0.00011 0.00011 2.07908 A51 2.10654 0.00001 0.00000 0.00001 0.00001 2.10655 A52 2.10012 0.00001 0.00000 0.00001 0.00001 2.10014 A53 2.07637 -0.00001 0.00000 -0.00003 -0.00003 2.07634 A54 2.08828 -0.00005 0.00000 -0.00011 -0.00011 2.08817 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09520 0.00002 0.00000 0.00006 0.00006 2.09525 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09351 -0.00002 0.00000 -0.00003 -0.00003 2.09347 A59 2.09776 0.00004 0.00000 0.00009 0.00009 2.09784 A60 2.08846 -0.00005 0.00000 -0.00011 -0.00011 2.08835 A61 2.09503 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09974 A63 2.10630 0.00001 0.00000 0.00001 0.00001 2.10631 A64 2.08505 0.00001 0.00000 0.00001 0.00001 2.08506 A65 2.09182 -0.00001 0.00000 -0.00002 -0.00002 2.09180 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09892 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14106 -0.00001 0.00000 -0.00002 -0.00002 3.14104 A85 3.14235 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D2 3.12696 0.00001 0.00000 0.00002 0.00002 3.12698 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.11330 0.00001 0.00000 0.00001 0.00001 -3.11329 D5 1.25109 0.00000 0.00000 0.00000 0.00000 1.25109 D6 -0.86319 0.00000 0.00000 0.00000 0.00000 -0.86320 D7 -2.96351 0.00000 0.00000 0.00000 0.00000 -2.96352 D8 0.00552 0.00000 0.00000 0.00000 0.00000 0.00551 D9 3.08524 0.00001 0.00000 0.00001 0.00001 3.08525 D10 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D11 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D12 -3.07976 -0.00001 0.00000 -0.00001 -0.00001 -3.07978 D13 0.06875 -0.00001 0.00000 -0.00002 -0.00002 0.06873 D14 -1.58832 -0.00001 0.00000 -0.00001 -0.00001 -1.58833 D15 2.55316 -0.00001 0.00000 -0.00001 -0.00001 2.55314 D16 0.50893 -0.00001 0.00000 -0.00001 -0.00001 0.50892 D17 1.47792 0.00000 0.00000 0.00000 0.00000 1.47792 D18 -0.66379 0.00000 0.00000 0.00000 0.00000 -0.66379 D19 -2.70802 0.00000 0.00000 0.00000 0.00000 -2.70801 D20 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D21 3.13195 0.00000 0.00000 0.00000 0.00000 3.13195 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D24 0.00466 0.00000 0.00000 0.00000 0.00000 0.00466 D25 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D26 -0.00845 0.00000 0.00000 0.00000 0.00000 -0.00845 D27 -3.13503 -0.00001 0.00000 -0.00002 -0.00002 -3.13505 D28 0.01496 0.00000 0.00000 0.00000 0.00000 0.01496 D29 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13637 D30 0.94553 0.00000 0.00000 0.00000 0.00000 0.94553 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09882 0.00000 0.00000 0.00000 0.00000 -1.09882 D33 3.07079 0.00000 0.00000 0.00000 0.00000 3.07079 D34 -1.08958 0.00000 0.00000 0.00001 0.00001 -1.08958 D35 1.02644 0.00000 0.00000 0.00000 0.00000 1.02644 D36 -1.11714 0.00000 0.00000 0.00000 0.00000 -1.11714 D37 1.00567 0.00000 0.00000 0.00001 0.00001 1.00568 D38 3.12170 0.00000 0.00000 0.00000 0.00000 3.12170 D39 -1.03993 0.00000 0.00000 0.00000 0.00000 -1.03992 D40 1.09199 0.00000 0.00000 0.00000 0.00000 1.09199 D41 -3.12831 0.00000 0.00000 0.00000 0.00000 -3.12831 D42 3.12957 0.00000 0.00000 0.00000 0.00000 3.12957 D43 -1.02171 0.00000 0.00000 0.00000 0.00000 -1.02171 D44 1.04118 0.00000 0.00000 0.00000 0.00000 1.04118 D45 1.02521 0.00000 0.00000 0.00000 0.00000 1.02521 D46 -3.12607 0.00000 0.00000 0.00000 0.00000 -3.12607 D47 -1.06318 0.00000 0.00000 0.00000 0.00000 -1.06318 D48 -0.02891 -0.00001 0.00000 -0.00003 -0.00003 -0.02893 D49 -3.13852 0.00000 0.00000 -0.00001 -0.00001 -3.13853 D50 2.04380 -0.00001 0.00000 -0.00003 -0.00003 2.04377 D51 -1.06581 -0.00001 0.00000 -0.00001 -0.00001 -1.06582 D52 -2.13064 -0.00001 0.00000 -0.00003 -0.00003 -2.13067 D53 1.04293 -0.00001 0.00000 -0.00001 -0.00001 1.04292 D54 1.00565 0.00000 0.00000 0.00000 0.00000 1.00566 D55 3.10249 0.00000 0.00000 0.00000 0.00000 3.10250 D56 -1.08951 0.00000 0.00000 0.00000 0.00000 -1.08951 D57 -1.13326 0.00000 0.00000 -0.00001 -0.00001 -1.13327 D58 0.96358 0.00000 0.00000 0.00000 0.00000 0.96357 D59 3.05475 0.00000 0.00000 0.00000 0.00000 3.05475 D60 3.08337 0.00000 0.00000 0.00000 0.00000 3.08337 D61 -1.10297 0.00000 0.00000 0.00000 0.00000 -1.10297 D62 0.98820 0.00000 0.00000 0.00000 0.00000 0.98821 D63 2.37379 -0.00002 0.00000 -0.00005 -0.00005 2.37374 D64 -0.78418 -0.00001 0.00000 -0.00002 -0.00002 -0.78420 D65 -1.76054 -0.00002 0.00000 -0.00005 -0.00005 -1.76059 D66 1.36468 -0.00001 0.00000 -0.00002 -0.00002 1.36466 D67 0.31398 -0.00002 0.00000 -0.00005 -0.00005 0.31393 D68 -2.84398 -0.00001 0.00000 -0.00003 -0.00003 -2.84401 D69 -0.01444 0.00000 0.00000 0.00000 0.00000 -0.01444 D70 3.13772 0.00000 0.00000 0.00000 0.00000 3.13773 D71 3.10475 -0.00001 0.00000 -0.00001 -0.00001 3.10473 D72 -0.02628 0.00000 0.00000 -0.00001 -0.00001 -0.02629 D73 2.84140 -0.00004 0.00000 -0.00008 -0.00008 2.84131 D74 -0.29838 -0.00004 0.00000 -0.00008 -0.00008 -0.29846 D75 -0.31125 -0.00004 0.00000 -0.00008 -0.00008 -0.31134 D76 2.83215 -0.00004 0.00000 -0.00008 -0.00008 2.83207 D77 3.13199 0.00000 0.00000 0.00000 0.00000 3.13199 D78 -0.02848 0.00000 0.00000 0.00000 0.00000 -0.02848 D79 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D80 3.11131 0.00000 0.00000 0.00000 0.00000 3.11131 D81 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D82 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00032 D83 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D84 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D85 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D86 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D87 -3.11583 0.00000 0.00000 0.00000 0.00000 -3.11583 D88 0.01617 0.00000 0.00000 0.00000 0.00000 0.01617 D89 3.13861 0.00000 0.00000 0.00001 0.00001 3.13862 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D92 -3.13120 0.00000 0.00000 0.00000 0.00000 -3.13120 D93 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D94 0.00221 0.00000 0.00000 0.00000 0.00000 0.00221 D95 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00437 D96 3.13999 0.00000 0.00000 0.00001 0.00001 3.14000 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13881 0.00000 0.00000 -0.00001 -0.00001 3.13880 D100 0.00358 0.00000 0.00000 -0.00001 -0.00001 0.00357 D101 -3.10967 0.00001 0.00000 0.00001 0.00001 -3.10965 D102 0.02597 0.00000 0.00000 0.00001 0.00001 0.02598 D103 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D104 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D105 -0.02264 0.00000 0.00000 -0.00001 -0.00001 -0.02265 D106 3.10848 -0.00001 0.00000 -0.00001 -0.00001 3.10846 D107 -3.13320 0.00000 0.00000 0.00000 0.00000 -3.13319 D108 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D112 -3.13577 0.00000 0.00000 0.00000 0.00000 -3.13576 D113 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13225 0.00000 0.00000 0.00000 0.00000 3.13224 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00840 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022338 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032958 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.415782D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993948 7.922041 6.673683 2 9 0 -2.010719 10.814377 2.839027 3 9 0 2.400877 9.472401 -0.008712 4 8 0 1.072477 8.392303 4.463280 5 7 0 1.122149 11.162703 5.087400 6 7 0 2.149465 10.896933 5.925563 7 7 0 2.716298 12.532227 4.469827 8 7 0 -0.510352 7.360043 6.486260 9 7 0 3.778784 4.298241 11.973727 10 6 0 3.076474 11.742809 5.516350 11 6 0 1.480658 12.132748 4.228034 12 6 0 -0.102863 10.394546 5.143631 13 6 0 -0.064961 9.168386 4.190312 14 6 0 -1.365509 8.318743 4.370698 15 6 0 -1.374961 7.103816 3.431732 16 6 0 -1.498354 7.858247 5.798878 17 6 0 -2.209936 7.232077 8.038081 18 6 0 -0.890562 7.007407 7.764724 19 6 0 2.999212 4.752844 11.272631 20 6 0 0.110645 6.432016 8.681999 21 6 0 -0.113807 6.390240 10.063450 22 6 0 0.827601 5.837490 10.916570 23 6 0 2.019265 5.323158 10.392635 24 6 0 2.259341 5.367662 9.015008 25 6 0 1.308467 5.919185 8.170641 26 6 0 0.058575 9.653494 2.748517 27 6 0 1.182162 9.326778 1.991445 28 6 0 1.304894 9.802338 0.696043 29 6 0 0.343516 10.604395 0.103800 30 6 0 -0.783126 10.936624 0.847772 31 6 0 -0.904105 10.460133 2.141779 32 1 0 4.044701 11.796636 5.993485 33 1 0 0.818836 12.512057 3.462789 34 1 0 0.912868 7.953526 5.317812 35 1 0 -2.220375 8.956695 4.135686 36 1 0 -2.758827 7.016707 8.942615 37 1 0 -1.022452 6.807331 10.483459 38 1 0 0.648299 5.810510 11.985178 39 1 0 3.183750 4.969928 8.612162 40 1 0 1.488509 5.949929 7.102607 41 1 0 1.956450 8.706764 2.422704 42 1 0 0.474462 10.959018 -0.911255 43 1 0 -1.567162 11.560914 0.436268 44 1 0 -0.941645 11.046488 4.897586 45 1 0 -0.211402 10.058978 6.175384 46 1 0 -0.494540 6.483272 3.611166 47 1 0 -2.270574 6.501161 3.599243 48 1 0 -1.367917 7.426690 2.388288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902747 0.000000 3 F 8.727093 5.419658 0.000000 4 O 4.652187 4.243906 4.788525 0.000000 5 N 5.473612 3.871869 5.519295 2.840265 0.000000 6 N 5.988686 5.180796 6.108037 3.093759 1.352231 7 N 7.662747 5.287268 5.433169 4.454341 2.190503 8 N 2.553276 5.242693 7.424418 2.768277 4.368305 9 N 9.332325 12.626207 13.124382 8.971747 10.079685 10 C 7.265515 5.823192 6.011446 4.043618 2.083244 11 C 6.613120 3.982104 5.086675 3.769998 1.344629 12 C 4.100330 3.021154 5.802215 2.419355 1.447025 13 C 4.037260 2.884654 4.878994 1.403774 2.488232 14 C 2.848320 2.998416 5.890316 2.440852 3.845804 15 C 3.714951 3.811004 5.630613 2.951990 5.044934 16 C 1.733826 4.214492 7.178969 2.945881 4.276992 17 C 1.718228 6.316861 9.540940 4.989946 5.937940 18 C 2.539913 6.325367 8.794093 4.083013 5.337186 19 C 8.192197 11.531143 12.243403 7.957714 9.103117 20 C 3.986478 7.605629 9.487758 4.750309 6.026913 21 C 4.704482 8.681219 10.829211 6.064440 7.004646 22 C 6.078789 9.903139 11.621083 6.944925 7.900878 23 C 6.761442 10.171098 11.204903 6.743389 7.940442 24 C 6.293147 9.275929 9.914456 5.592435 7.092377 25 C 4.976253 7.962789 8.984460 4.462793 6.085685 26 C 5.265241 2.374409 3.622359 2.357756 2.979811 27 C 6.429349 3.622959 2.346721 2.644853 3.599883 28 C 7.599194 4.075524 1.344141 4.029180 4.600870 29 C 7.842006 3.614967 2.350915 4.942652 5.074864 30 C 6.922188 2.342440 3.607685 4.794657 4.653561 31 C 5.598885 1.355078 4.064866 3.684043 3.643624 32 H 8.063358 6.898083 6.643086 4.771281 3.124768 33 H 6.776091 3.358210 4.877876 4.247080 2.133569 34 H 4.135527 4.782907 5.735243 0.973769 3.224237 35 H 2.847868 2.275140 6.228801 3.356893 4.116393 36 H 2.454172 7.227430 10.619756 6.052734 6.863959 37 H 4.432130 8.687372 11.353741 6.568365 7.258514 38 H 6.777647 10.759235 12.662321 7.963951 8.743560 39 H 7.115942 9.719526 9.757286 5.777832 7.417858 40 H 4.915854 7.354289 7.988184 3.619989 5.600740 41 H 6.572142 4.511517 2.587566 2.245940 3.718643 42 H 8.876057 4.501296 2.595320 5.985923 6.036957 43 H 7.360873 2.554860 4.506132 5.764080 5.387392 44 H 4.138676 2.331193 6.141821 3.360061 2.075760 45 H 3.543637 3.865158 6.738777 2.712462 2.044572 46 H 4.206674 4.653328 5.515600 2.612669 5.166238 47 H 3.463286 4.387401 6.608182 3.936873 5.954423 48 H 4.610202 3.477468 4.912673 3.345673 5.238647 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460785 6.420963 0.000000 9 N 9.098225 11.190886 7.608128 0.000000 10 C 1.319965 1.359455 5.745841 9.879907 0.000000 11 C 2.203667 1.320929 5.642909 11.254184 2.087688 12 C 2.436554 3.601578 3.343188 9.943960 3.473459 13 C 3.301917 4.373666 2.956324 9.953604 4.272546 14 C 4.628144 5.867233 2.475076 10.021688 5.724330 15 C 5.747044 6.876313 3.184862 10.363302 6.758784 16 C 4.749342 6.432399 1.302632 8.868517 6.008219 17 C 6.074396 8.067950 2.305018 7.743479 7.392697 18 C 5.268083 7.374919 1.379631 6.845296 6.573933 19 C 8.189202 10.338132 6.482582 1.142774 9.055405 20 C 5.629406 7.857760 2.463360 5.370634 6.857259 21 C 6.523404 8.776225 3.727473 4.814341 7.713885 22 C 7.228793 9.484049 4.871954 3.492327 8.312196 23 C 7.144134 9.356077 5.080120 2.578026 8.130668 24 C 6.334792 8.496969 4.246804 3.493764 7.317843 25 C 5.525000 7.707810 2.867283 4.815952 6.639707 26 C 4.001448 4.279427 4.422027 11.297044 4.597156 27 C 4.344922 4.332534 5.189992 11.474955 4.674460 28 C 5.409189 4.866806 6.541142 12.790675 5.489926 29 C 6.102455 5.329992 7.210459 13.873133 6.169339 30 C 5.863926 5.283104 6.682731 13.735575 6.110815 31 C 4.881814 4.777101 5.351647 12.512617 5.373825 32 H 2.099047 2.151112 6.377672 9.594787 1.080750 33 H 3.231788 2.148230 6.119752 12.192790 3.147345 34 H 3.249951 4.993590 1.934696 8.116390 4.367983 35 H 5.105260 6.104655 3.316425 10.914485 6.142090 36 H 6.946228 8.966815 3.347715 7.701822 8.253851 37 H 6.896399 9.105848 4.067596 5.618567 8.113711 38 H 8.052586 10.292648 5.829375 3.476640 9.106808 39 H 6.589154 8.635151 4.886563 3.479274 7.447650 40 H 5.127879 7.194834 2.522647 5.630386 6.212512 41 H 4.135713 4.404799 4.940775 10.676049 4.476904 42 H 7.039288 6.037951 8.285271 14.876399 6.978459 43 H 6.662323 5.963310 7.440871 14.643719 6.885032 44 H 3.260992 3.971265 4.037299 10.857857 4.124683 45 H 2.517593 4.194915 2.733179 9.095519 3.752298 46 H 5.641595 6.901929 3.005851 9.641996 6.636610 47 H 6.653670 7.874043 3.488686 10.563123 7.729236 48 H 6.076749 6.861496 4.187271 11.320617 6.940192 11 12 13 14 15 11 C 0.000000 12 C 2.523332 0.000000 13 C 3.343323 1.553616 0.000000 14 C 4.761056 2.549639 1.563923 0.000000 15 C 5.837706 3.921445 2.560076 1.535511 0.000000 16 C 5.441822 2.968090 2.521619 1.506454 2.487524 17 C 7.221740 4.776904 4.812020 3.917091 4.683171 18 C 6.663332 4.354688 4.257683 3.669413 4.361050 19 C 10.314812 8.889112 8.890748 8.910842 9.281172 20 C 7.362954 5.316698 5.262491 4.932149 5.497604 21 C 8.340912 6.343439 6.497248 6.139488 6.788180 22 C 9.208327 7.413457 7.558709 7.335857 7.904282 23 C 9.201246 7.600950 7.589373 7.529538 7.946426 24 C 8.323933 6.770313 6.567006 6.589236 6.884428 25 C 7.360854 5.584219 5.318517 5.229493 5.573275 26 C 3.218383 2.512328 1.526226 2.537922 3.003776 27 C 3.600680 3.567589 2.532868 3.628720 3.681693 28 C 4.235170 4.702503 3.806352 4.778619 4.684830 29 C 4.542935 5.063910 4.350697 5.133361 5.126631 30 C 4.240471 4.383036 3.849026 4.427582 4.660208 31 C 3.582903 3.107637 2.563057 3.125144 3.626368 32 H 3.131151 4.459866 5.200813 6.633216 7.613007 33 H 1.080501 2.856329 3.534194 4.814514 5.836333 34 H 4.356134 2.649647 1.924394 2.494275 3.084390 35 H 4.877856 2.750858 2.166473 1.092250 2.154864 36 H 8.147047 5.735522 5.871202 4.953691 5.682649 37 H 8.588130 6.498271 6.789335 6.306180 7.066755 38 H 10.041753 8.269486 8.517277 8.266012 8.884124 39 H 8.568962 7.229040 6.908975 7.064017 7.223031 40 H 6.818393 5.111230 4.610119 4.606520 4.796482 41 H 3.901662 3.806944 2.724635 3.870485 3.832216 42 H 5.366783 6.108484 5.433538 6.185109 6.094627 43 H 4.898335 5.065950 4.698260 5.102164 5.373589 44 H 2.737848 1.090469 2.189996 2.810315 4.228612 45 H 3.309949 1.090367 2.180621 2.759941 4.196961 46 H 6.016520 4.218995 2.780248 2.168969 1.091976 47 H 6.795726 4.716201 3.511150 2.172070 1.092418 48 H 5.800520 4.242693 2.824622 2.173870 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431556 0.000000 18 C 2.226632 1.365997 0.000000 19 C 7.735218 6.613934 5.702526 0.000000 20 C 3.596582 2.537681 1.474749 4.227861 0.000000 21 C 4.717901 3.033903 2.503674 3.719418 1.400190 22 C 5.973633 4.411032 3.775569 2.453392 2.420908 23 C 6.316876 5.203271 4.267282 1.435252 2.792609 24 C 5.537759 4.940128 3.764819 2.454031 2.420875 25 C 4.154933 3.757715 2.486911 3.720391 1.399736 26 C 3.866736 6.244109 5.750216 10.262760 6.751803 27 C 4.882448 7.242645 6.557928 10.505377 7.368264 28 C 6.138129 8.536147 7.911885 11.841973 8.749903 29 C 6.585419 8.991411 8.552838 12.885502 9.541933 30 C 5.873790 8.213404 7.955785 12.697358 9.081048 31 C 4.527397 6.847768 6.598410 11.453449 7.747898 32 H 6.802517 8.008499 7.101467 8.864391 7.175239 33 H 5.699529 7.614785 7.192348 11.222881 8.044165 34 H 2.460588 4.203838 3.183533 7.075101 3.778400 35 H 2.119932 4.266510 4.328746 9.790425 5.698826 36 H 3.489994 1.079744 2.208603 6.611283 2.940009 37 H 4.824542 2.751437 2.729276 4.584483 2.161025 38 H 6.860878 5.076409 4.648966 2.674541 3.403870 39 H 6.178920 5.876966 4.633518 2.675682 3.403902 40 H 3.776604 4.024613 2.686380 4.593945 2.150673 41 H 4.904509 7.146043 6.287326 9.748951 6.910879 42 H 7.650665 10.059160 9.630739 13.904605 10.613983 43 H 6.517059 8.771519 8.654391 13.587801 9.854578 44 H 3.359633 5.101079 4.953511 9.786803 6.059905 45 H 2.577056 3.931304 3.507043 8.027766 4.420598 46 H 2.772054 4.806336 4.205187 8.596437 5.107076 47 H 2.697480 4.499022 4.417233 9.471438 5.613323 48 H 3.440259 5.715508 5.413846 10.254404 6.541125 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 2.407701 1.399682 0.000000 24 C 2.788678 2.426223 1.399097 0.000000 25 C 2.414019 2.788913 2.407849 1.386108 0.000000 26 C 8.011667 9.048226 9.001592 7.904470 6.701248 27 C 8.686775 9.589510 9.343966 8.134209 7.057627 28 C 10.069928 10.973013 10.705012 9.475363 8.423093 29 C 10.824181 11.826823 11.685877 10.512060 9.378499 30 C 10.297880 11.400715 11.422294 10.342809 9.119971 31 C 8.941000 10.067999 10.149445 9.120413 7.865295 32 H 7.942728 8.372450 8.084605 7.324536 6.838963 33 H 9.050702 10.005438 10.057041 9.162127 8.116007 34 H 5.100883 5.985898 5.822094 4.708390 3.526141 35 H 6.794314 8.062257 8.386092 7.533711 6.161173 36 H 2.940215 4.260225 5.272649 5.282669 4.282917 37 H 1.084439 2.133277 3.385714 3.872874 3.401634 38 H 2.147074 1.083881 2.157140 3.407855 3.872767 39 H 3.872649 3.407991 2.156590 1.083979 2.147723 40 H 3.395274 3.872436 3.390992 2.142544 1.083538 41 H 8.248228 9.036194 8.658668 7.395933 6.421001 42 H 11.902267 12.893883 12.725064 11.531685 10.419996 43 H 11.024098 12.179048 12.284188 11.251367 9.995942 44 H 7.003722 8.154267 8.468711 7.710288 6.485764 45 H 5.346609 6.432677 6.722282 6.014689 4.840345 46 H 6.464177 7.452115 7.324848 6.166843 4.935366 47 H 6.815418 7.973859 8.120380 7.150907 5.834887 48 H 7.845708 8.948601 8.942450 7.830071 6.547611 26 27 28 29 30 26 C 0.000000 27 C 1.393681 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442891 2.786028 2.381062 1.390394 0.000000 31 C 1.394830 2.378993 2.720759 2.393894 1.384244 32 H 5.568849 5.505511 6.288614 7.057521 7.108157 33 H 3.042953 3.527444 3.903039 3.892032 3.447692 34 H 3.197028 3.608748 4.993250 5.876835 5.635293 35 H 2.757423 4.038810 4.997377 5.054163 4.098314 36 H 7.297757 8.317847 9.606223 10.030986 9.208454 37 H 8.312557 9.128102 10.496672 11.136467 10.485934 38 H 10.021587 10.607726 11.992096 12.815669 12.343736 39 H 8.129259 8.174497 9.462940 10.592752 10.565194 40 H 5.892301 6.133591 7.477890 8.482828 8.315673 41 H 2.145782 1.081630 2.146198 3.402922 3.867553 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377688 2.162441 1.083413 44 H 2.749431 3.989188 4.924207 4.982718 4.054404 45 H 3.461318 4.470289 5.691063 6.121237 5.429602 46 H 3.331727 3.677003 4.769916 5.476094 5.248997 47 H 4.010720 4.742417 5.666596 5.990670 5.427378 48 H 2.668952 3.204797 3.956175 4.271499 3.877475 31 32 33 34 35 31 C 0.000000 32 H 6.411908 0.000000 33 H 2.987304 4.162026 0.000000 34 H 4.435275 5.003440 4.922414 0.000000 35 H 2.822863 7.125157 4.725483 3.495852 0.000000 36 H 7.845288 8.822306 8.545586 5.243869 5.211530 37 H 9.107173 8.410058 9.231688 5.634105 6.808011 38 H 10.996429 9.125220 10.843013 7.008301 8.929854 39 H 9.419065 7.362246 9.433588 4.991143 8.070794 40 H 7.118733 6.476747 7.533808 2.744313 5.621306 41 H 3.366898 5.163195 4.105630 3.168293 4.521354 42 H 3.386791 7.818162 4.654330 6.930113 6.061605 43 H 2.135446 7.901344 3.969570 6.556925 4.571032 44 H 2.817747 5.160171 2.702930 3.630734 2.565712 45 H 4.112266 4.600756 3.799626 2.536206 3.067795 46 H 4.259374 7.383223 6.171970 2.656140 3.061282 47 H 4.434512 8.582375 6.759729 3.898351 2.513949 48 H 3.078582 7.835197 5.638918 3.749886 2.474066 36 37 38 39 40 36 H 0.000000 37 H 2.330888 0.000000 38 H 4.724469 2.457685 0.000000 39 H 6.293864 4.956807 4.302595 0.000000 40 H 4.750105 4.297700 4.956297 2.472448 0.000000 41 H 8.221883 8.800993 10.076728 7.333458 5.451660 42 H 11.094806 12.219524 13.887236 11.571729 9.504801 43 H 9.717397 11.128311 13.090177 11.526383 9.233653 44 H 5.991956 7.012772 8.954181 8.230526 6.061574 45 H 4.837598 5.458070 7.248605 6.585088 4.542436 46 H 5.816863 6.900154 8.478370 6.389835 4.050568 47 H 5.390343 7.003141 8.906218 7.564634 5.167990 48 H 6.712817 8.126177 9.938685 8.092587 5.706557 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950549 2.519191 0.000000 44 H 4.471947 5.979603 4.534232 0.000000 45 H 4.539898 7.176415 6.085338 1.772343 0.000000 46 H 3.516206 6.436113 6.083826 4.762113 4.409200 47 H 4.910872 6.910304 6.008352 4.910371 4.851263 48 H 3.562470 5.172880 4.576231 4.425068 4.754846 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774332 1.771385 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321785 0.0730479 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 3127.1177376198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0752765947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000481 0.000267 -0.000400 Rot= 1.000000 -0.000002 0.000016 0.000014 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3634 3422. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3119 1504. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390310 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000490 0.000041946 -0.000021225 2 9 0.000001230 0.000003311 -0.000000058 3 9 0.000000802 -0.000000551 -0.000002004 4 8 -0.000001956 -0.000001290 -0.000008042 5 7 0.000015329 -0.000020783 -0.000021682 6 7 -0.000002392 0.000004918 0.000004009 7 7 0.000003125 0.000001660 0.000001670 8 7 -0.000004003 0.000026222 0.000004614 9 7 0.029604180 -0.017255694 0.026610478 10 6 0.000001115 0.000000541 0.000000205 11 6 -0.000004492 0.000007152 0.000010487 12 6 -0.000001108 0.000009563 0.000007666 13 6 -0.000005179 0.000016227 0.000006995 14 6 0.000002147 0.000022882 0.000008287 15 6 0.000011600 0.000004458 -0.000000805 16 6 -0.000031801 -0.000020451 -0.000018471 17 6 0.000013373 -0.000024589 -0.000008758 18 6 -0.000022457 0.000008195 0.000010789 19 6 -0.029025951 0.016915497 -0.026094514 20 6 0.000060615 -0.000039149 0.000053210 21 6 -0.000044724 0.000074505 -0.000130782 22 6 0.000362777 -0.000157872 -0.000173608 23 6 -0.000665877 0.000386772 -0.000604840 24 6 -0.000085640 -0.000003151 0.000424742 25 6 -0.000141985 0.000034250 -0.000041896 26 6 -0.000008904 -0.000021841 -0.000006905 27 6 0.000006033 0.000013823 0.000004021 28 6 -0.000001917 0.000002891 0.000001744 29 6 -0.000000193 0.000000083 -0.000000332 30 6 0.000001610 0.000005788 0.000002659 31 6 -0.000003914 -0.000004881 -0.000001281 32 1 0.000002049 -0.000002209 -0.000000842 33 1 0.000003383 -0.000004494 -0.000003564 34 1 -0.000006003 -0.000005653 0.000009120 35 1 -0.000009247 -0.000012581 -0.000002747 36 1 0.000002964 -0.000009682 -0.000004760 37 1 -0.000016839 0.000008999 -0.000012630 38 1 0.000000665 -0.000001410 0.000012638 39 1 0.000008772 -0.000012386 -0.000004930 40 1 -0.000014793 0.000006272 -0.000012845 41 1 -0.000001033 -0.000000008 0.000000256 42 1 0.000000002 0.000002285 0.000000761 43 1 -0.000000894 0.000000376 0.000000379 44 1 -0.000000212 0.000000596 0.000004143 45 1 0.000003163 -0.000003374 -0.000000607 46 1 -0.000001431 0.000000557 0.000000130 47 1 -0.000001686 0.000002097 0.000001180 48 1 -0.000000792 0.000000184 -0.000002057 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604180 RMS 0.005064342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043385303 RMS 0.002691379 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312150 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27644 R2 3.24698 0.00004 0.00000 0.00004 0.00004 3.24702 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84017 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46162 0.00002 0.00000 0.00002 0.00002 2.46164 R14 2.60712 0.00001 0.00000 0.00001 0.00001 2.60714 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 -0.00001 0.00000 -0.00001 -0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90170 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78687 0.00006 0.00000 0.00007 0.00007 2.78694 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64598 -0.00012 0.00000 -0.00013 -0.00013 2.64584 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61821 0.00015 0.00000 0.00017 0.00017 2.61838 R36 2.04929 0.00001 0.00000 0.00002 0.00002 2.04931 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64391 -0.00030 0.00000 -0.00035 -0.00035 2.64356 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04759 0.00001 0.00000 0.00001 0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86183 -0.00001 0.00000 -0.00001 -0.00001 1.86183 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25689 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95813 0.00002 0.00000 0.00003 0.00003 1.95816 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20985 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A17 1.85919 0.00000 0.00000 0.00000 0.00000 1.85919 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92947 -0.00001 0.00000 -0.00001 -0.00001 1.92947 A23 1.86903 0.00000 0.00000 0.00000 0.00000 1.86903 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92725 0.00001 0.00000 0.00001 0.00001 1.92726 A27 1.94383 0.00000 0.00000 0.00000 0.00000 1.94383 A28 1.92704 -0.00001 0.00000 -0.00002 -0.00002 1.92702 A29 1.88465 0.00001 0.00000 0.00001 0.00001 1.88466 A30 1.91487 0.00001 0.00000 0.00001 0.00001 1.91488 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14499 0.00001 0.00000 0.00002 0.00002 2.14500 A41 2.15351 -0.00001 0.00000 -0.00001 -0.00001 2.15350 A42 1.92608 0.00002 0.00000 0.00002 0.00002 1.92610 A43 2.10989 0.00000 0.00000 -0.00001 -0.00001 2.10988 A44 2.24700 -0.00001 0.00000 -0.00001 -0.00001 2.24699 A45 1.99279 -0.00003 0.00000 -0.00003 -0.00003 1.99276 A46 2.08175 0.00001 0.00000 0.00001 0.00001 2.08176 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20862 A48 2.11353 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09057 0.00004 0.00000 0.00005 0.00005 2.09063 A50 2.07908 -0.00009 0.00000 -0.00010 -0.00010 2.07898 A51 2.10655 -0.00001 0.00000 -0.00001 -0.00001 2.10654 A52 2.10014 -0.00001 0.00000 -0.00002 -0.00002 2.10012 A53 2.07634 0.00003 0.00000 0.00003 0.00003 2.07637 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09347 0.00003 0.00000 0.00003 0.00003 2.09351 A59 2.09784 -0.00007 0.00000 -0.00008 -0.00008 2.09776 A60 2.08835 0.00009 0.00000 0.00011 0.00011 2.08846 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10630 A64 2.08506 -0.00001 0.00000 -0.00001 -0.00001 2.08505 A65 2.09180 0.00002 0.00000 0.00003 0.00003 2.09183 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14104 0.00002 0.00000 0.00002 0.00002 3.14106 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14235 D1 0.00030 0.00000 0.00000 0.00000 0.00000 0.00029 D2 3.12698 0.00001 0.00000 0.00001 0.00001 3.12699 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.11329 0.00001 0.00000 0.00001 0.00001 -3.11328 D5 1.25109 0.00000 0.00000 0.00000 0.00000 1.25109 D6 -0.86320 0.00000 0.00000 0.00000 0.00000 -0.86319 D7 -2.96352 0.00000 0.00000 0.00000 0.00000 -2.96352 D8 0.00551 0.00000 0.00000 0.00000 0.00000 0.00551 D9 3.08525 0.00001 0.00000 0.00001 0.00001 3.08525 D10 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D11 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14142 D12 -3.07978 -0.00001 0.00000 -0.00001 -0.00001 -3.07978 D13 0.06873 -0.00001 0.00000 -0.00001 -0.00001 0.06872 D14 -1.58833 -0.00001 0.00000 -0.00001 -0.00001 -1.58834 D15 2.55314 -0.00001 0.00000 -0.00001 -0.00001 2.55314 D16 0.50892 -0.00001 0.00000 -0.00001 -0.00001 0.50891 D17 1.47792 0.00000 0.00000 0.00000 0.00000 1.47792 D18 -0.66379 0.00000 0.00000 0.00000 0.00000 -0.66379 D19 -2.70801 0.00000 0.00000 0.00000 0.00000 -2.70801 D20 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00271 D21 3.13195 0.00000 0.00000 0.00000 0.00000 3.13195 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D24 0.00466 0.00000 0.00000 0.00000 0.00000 0.00466 D25 3.13902 0.00000 0.00000 0.00000 0.00000 3.13902 D26 -0.00845 0.00000 0.00000 0.00000 0.00000 -0.00845 D27 -3.13505 -0.00001 0.00000 -0.00001 -0.00001 -3.13507 D28 0.01496 0.00000 0.00000 0.00000 0.00000 0.01496 D29 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13636 D30 0.94553 0.00000 0.00000 0.00000 0.00000 0.94553 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09882 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2.04376 D51 -1.06582 0.00000 0.00000 -0.00001 -0.00001 -1.06583 D52 -2.13067 -0.00001 0.00000 -0.00001 -0.00001 -2.13068 D53 1.04292 0.00000 0.00000 0.00000 0.00000 1.04292 D54 1.00566 -0.00001 0.00000 -0.00001 -0.00001 1.00565 D55 3.10250 -0.00001 0.00000 -0.00001 -0.00001 3.10249 D56 -1.08951 -0.00001 0.00000 -0.00001 -0.00001 -1.08952 D57 -1.13327 0.00001 0.00000 0.00001 0.00001 -1.13326 D58 0.96357 0.00001 0.00000 0.00001 0.00001 0.96358 D59 3.05475 0.00001 0.00000 0.00001 0.00001 3.05476 D60 3.08337 0.00000 0.00000 0.00000 0.00000 3.08337 D61 -1.10297 0.00000 0.00000 0.00000 0.00000 -1.10297 D62 0.98821 0.00000 0.00000 0.00000 0.00000 0.98821 D63 2.37374 -0.00002 0.00000 -0.00002 -0.00002 2.37372 D64 -0.78420 -0.00001 0.00000 -0.00001 -0.00001 -0.78421 D65 -1.76059 -0.00002 0.00000 -0.00003 -0.00003 -1.76062 D66 1.36466 -0.00001 0.00000 -0.00001 -0.00001 1.36465 D67 0.31393 -0.00002 0.00000 -0.00002 -0.00002 0.31391 D68 -2.84401 -0.00001 0.00000 -0.00001 -0.00001 -2.84402 D69 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0.00000 0.00000 -3.11583 D88 0.01617 0.00000 0.00000 0.00000 0.00000 0.01617 D89 3.13862 0.00000 0.00000 -0.00001 -0.00001 3.13861 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D92 -3.13120 0.00000 0.00000 0.00000 0.00000 -3.13120 D93 3.14102 0.00001 0.00000 0.00001 0.00001 3.14103 D94 0.00221 0.00001 0.00000 0.00001 0.00001 0.00222 D95 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D96 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D100 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D101 -3.10965 0.00001 0.00000 0.00001 0.00001 -3.10964 D102 0.02598 0.00000 0.00000 0.00001 0.00001 0.02598 D103 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D104 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D105 -0.02265 0.00000 0.00000 -0.00001 -0.00001 -0.02266 D106 3.10846 -0.00001 0.00000 -0.00001 -0.00001 3.10846 D107 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D108 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D109 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D112 -3.13576 0.00000 0.00000 0.00000 0.00000 -3.13576 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13224 0.00000 0.00000 0.00000 0.00000 3.13224 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00841 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032982 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.071028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994522 7.922523 6.673066 2 9 0 -2.010795 10.814746 2.838414 3 9 0 2.401031 9.472492 -0.008840 4 8 0 1.072071 8.392460 4.462998 5 7 0 1.121881 11.162861 5.087111 6 7 0 2.149095 10.897029 5.925380 7 7 0 2.716183 12.532279 4.469694 8 7 0 -0.510962 7.360334 6.485813 9 7 0 3.796237 4.287590 11.990140 10 6 0 3.076201 11.742843 5.516257 11 6 0 1.480541 12.132880 4.227778 12 6 0 -0.103192 10.394789 5.143225 13 6 0 -0.065283 9.168624 4.189915 14 6 0 -1.365901 8.319072 4.370181 15 6 0 -1.375348 7.104143 3.431218 16 6 0 -1.498892 7.858602 5.798355 17 6 0 -2.210622 7.232512 8.037532 18 6 0 -0.891248 7.007736 7.764274 19 6 0 2.998651 4.752742 11.272786 20 6 0 0.109901 6.432279 8.681631 21 6 0 -0.114524 6.390566 10.063018 22 6 0 0.826923 5.837721 10.916180 23 6 0 2.018419 5.323303 10.392426 24 6 0 2.258454 5.367732 9.014976 25 6 0 1.307651 5.919317 8.170428 26 6 0 0.058434 9.653725 2.748132 27 6 0 1.182083 9.326940 1.991182 28 6 0 1.304990 9.802496 0.695794 29 6 0 0.343729 10.604617 0.103448 30 6 0 -0.782974 10.936916 0.847297 31 6 0 -0.904128 10.460428 2.141289 32 1 0 4.044384 11.796608 5.993490 33 1 0 0.818822 12.512227 3.462464 34 1 0 0.912337 7.953695 5.317521 35 1 0 -2.220706 8.957075 4.135089 36 1 0 -2.759581 7.017193 8.942034 37 1 0 -1.023136 6.807758 10.483016 38 1 0 0.647601 5.810807 11.984794 39 1 0 3.182849 4.969883 8.612189 40 1 0 1.487766 5.949972 7.102398 41 1 0 1.956284 8.706876 2.422525 42 1 0 0.474811 10.959235 -0.911591 43 1 0 -1.566924 11.561257 0.435708 44 1 0 -0.941905 11.046790 4.897097 45 1 0 -0.211855 10.059231 6.174968 46 1 0 -0.494983 6.483543 3.610733 47 1 0 -2.271016 6.501547 3.598654 48 1 0 -1.368192 7.427009 2.387772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902777 0.000000 3 F 8.727099 5.419660 0.000000 4 O 4.652142 4.243914 4.788522 0.000000 5 N 5.473556 3.871883 5.519266 2.840268 0.000000 6 N 5.988616 5.180811 6.108007 3.093769 1.352231 7 N 7.662693 5.287279 5.433129 4.454353 2.190505 8 N 2.553271 5.242707 7.424382 2.768223 4.368267 9 N 9.359404 12.652251 13.145544 8.996049 10.103135 10 C 7.265448 5.823206 6.011410 4.043631 2.083246 11 C 6.613072 3.982114 5.086640 3.770003 1.344629 12 C 4.100281 3.021169 5.802202 2.419355 1.447027 13 C 4.037233 2.884665 4.878995 1.403773 2.488232 14 C 2.848321 2.998431 5.890330 2.440842 3.845801 15 C 3.714976 3.811008 5.630641 2.951982 5.044931 16 C 1.733815 4.214508 7.178966 2.945850 4.276967 17 C 1.718251 6.316895 9.540910 4.989874 5.937862 18 C 2.539948 6.325409 8.794056 4.082952 5.337129 19 C 8.192867 11.531742 12.243704 7.958170 9.103541 20 C 3.986553 7.605691 9.487701 4.750257 6.026863 21 C 4.704579 8.681250 10.829063 6.064306 7.004509 22 C 6.078969 9.903218 11.620906 6.944807 7.900770 23 C 6.761595 10.171214 11.204843 6.743397 7.940440 24 C 6.293271 9.276118 9.914568 5.592583 7.092492 25 C 4.976307 7.962894 8.984485 4.462843 6.085730 26 C 5.265236 2.374411 3.622361 2.357757 2.979805 27 C 6.429343 3.622960 2.346723 2.644851 3.599862 28 C 7.599202 4.075524 1.344143 4.029179 4.600846 29 C 7.842030 3.614966 2.350916 4.942652 5.074846 30 C 6.922217 2.342438 3.607686 4.794658 4.653552 31 C 5.598902 1.355078 4.064868 3.684046 3.643623 32 H 8.063284 6.898097 6.643049 4.771297 3.124769 33 H 6.776056 3.358215 4.877840 4.247080 2.133568 34 H 4.135459 4.782916 5.735249 0.973776 3.224244 35 H 2.847879 2.275163 6.228825 3.356889 4.116397 36 H 2.454188 7.227466 10.619725 6.052658 6.863872 37 H 4.432244 8.687425 11.353624 6.568241 7.258361 38 H 6.777821 10.759309 12.662137 7.963825 8.743423 39 H 7.116052 9.719713 9.757401 5.777992 7.418001 40 H 4.915912 7.354421 7.988236 3.620080 5.600845 41 H 6.572122 4.511518 2.587568 2.245935 3.718617 42 H 8.876086 4.501295 2.595320 5.985923 6.036936 43 H 7.360914 2.554858 4.506132 5.764082 5.387387 44 H 4.138641 2.331211 6.141812 3.360061 2.075762 45 H 3.543565 3.865175 6.738763 2.712459 2.044574 46 H 4.206690 4.653330 5.515616 2.612657 5.166233 47 H 3.463328 4.387409 6.608218 3.936861 5.954419 48 H 4.610231 3.477467 4.912717 3.345676 5.238653 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460740 6.420921 0.000000 9 N 9.120257 11.211535 7.634876 0.000000 10 C 1.319965 1.359454 5.745795 9.900020 0.000000 11 C 2.203665 1.320930 5.642871 11.276758 2.087687 12 C 2.436556 3.601581 3.343163 9.969136 3.473462 13 C 3.301922 4.373672 2.956297 9.978944 4.272552 14 C 4.628143 5.867235 2.475076 10.048099 5.724332 15 C 5.747045 6.876317 3.184863 10.389101 6.758788 16 C 4.749314 6.432376 1.302642 8.895433 6.008193 17 C 6.074291 8.067863 2.304998 7.770330 7.392592 18 C 5.267999 7.374849 1.379639 6.872384 6.573847 19 C 8.189552 10.338426 6.483212 1.169233 9.055670 20 C 5.629318 7.857679 2.463407 5.397685 6.857158 21 C 6.523207 8.776036 3.727466 4.840492 7.713665 22 C 7.228612 9.483860 4.872006 3.517545 8.311973 23 C 7.144089 9.356013 5.080245 2.605001 8.130585 24 C 6.334879 8.497049 4.246975 3.518960 7.317908 25 C 5.525024 7.707831 2.867370 4.842085 6.639717 26 C 4.001446 4.279426 4.422004 11.321717 4.597156 27 C 4.344905 4.332515 5.189957 11.498174 4.674443 28 C 5.409166 4.866776 6.541113 12.813381 5.489899 29 C 6.102437 5.329966 7.210441 13.896693 6.169316 30 C 5.863919 5.283091 6.682723 13.760293 6.110805 31 C 4.881816 4.777101 5.351640 12.537832 5.373827 32 H 2.099048 2.151112 6.377624 9.612842 1.080750 33 H 3.231787 2.148231 6.119719 12.216011 3.147345 34 H 3.249966 4.993607 1.934622 8.141317 4.368003 35 H 5.105264 6.104664 3.316431 10.941185 6.142097 36 H 6.946109 8.966716 3.347693 7.727899 8.253730 37 H 6.896176 9.105641 4.067590 5.643495 8.113465 38 H 8.052368 10.292421 5.829416 3.497732 9.106542 39 H 6.589283 8.635270 4.886714 3.500331 7.447762 40 H 5.127973 7.194923 2.522739 5.655313 6.212594 41 H 4.135690 4.404777 4.940728 10.698353 4.476883 42 H 7.039266 6.037918 8.285254 14.899577 6.978431 43 H 6.662318 5.963299 7.440872 14.668832 6.885024 44 H 3.260992 3.971267 4.037287 10.883383 4.124684 45 H 2.517595 4.194918 2.733154 9.121012 3.752301 46 H 5.641595 6.901928 3.005845 9.667018 6.636611 47 H 6.653668 7.874046 3.488695 10.589155 7.729237 48 H 6.076760 6.861509 4.187270 11.346046 6.940206 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.343324 1.553615 0.000000 14 C 4.761055 2.549635 1.563920 0.000000 15 C 5.837706 3.921442 2.560074 1.535511 0.000000 16 C 5.441799 2.968066 2.521601 1.506453 2.487531 17 C 7.221670 4.776848 4.811982 3.917095 4.683193 18 C 6.663278 4.354659 4.257663 3.669436 4.361080 19 C 10.315194 8.889637 8.891275 8.911453 9.281765 20 C 7.362900 5.316691 5.262488 4.932198 5.497655 21 C 8.340768 6.343366 6.497181 6.139501 6.788199 22 C 9.208201 7.413434 7.558676 7.335918 7.904333 23 C 9.201224 7.601008 7.589430 7.529654 7.946538 24 C 8.324040 6.770460 6.567172 6.589422 6.884621 25 C 7.360892 5.584289 5.318592 5.229587 5.573366 26 C 3.218377 2.512324 1.526227 2.537927 3.003782 27 C 3.600658 3.567578 2.532867 3.628727 3.681710 28 C 4.235141 4.702492 3.806353 4.778632 4.684855 29 C 4.542910 5.063904 4.350699 5.133377 5.126656 30 C 4.240458 4.383036 3.849030 4.427598 4.660226 31 C 3.582901 3.107640 2.563063 3.125156 3.626378 32 H 3.131151 4.459869 5.200821 6.633218 7.613013 33 H 1.080501 2.856328 3.534191 4.814511 5.836329 34 H 4.356143 2.649645 1.924393 2.494258 3.084377 35 H 4.877864 2.750859 2.166474 1.092249 2.154861 36 H 8.146968 5.735460 5.871161 4.953693 5.682671 37 H 8.587975 6.498188 6.789277 6.306212 7.066807 38 H 10.041597 8.269440 8.517233 8.266070 8.884183 39 H 8.569098 7.229203 6.909145 7.064193 7.223205 40 H 6.818493 5.111351 4.610232 4.606632 4.796572 41 H 3.901637 3.806928 2.724631 3.870488 3.832231 42 H 5.366755 6.108477 5.433540 6.185127 6.094655 43 H 4.898325 5.065953 4.698265 5.102181 5.373607 44 H 2.737849 1.090469 2.189995 2.810313 4.228610 45 H 3.309951 1.090367 2.180619 2.759934 4.196955 46 H 6.016514 4.218990 2.780244 2.168969 1.091976 47 H 6.795725 4.716195 3.511146 2.172068 1.092418 48 H 5.800528 4.242696 2.824627 2.173874 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431556 0.000000 18 C 2.226666 1.365995 0.000000 19 C 7.735869 6.614579 5.703155 0.000000 20 C 3.596650 2.537727 1.474786 4.228453 0.000000 21 C 4.717940 3.033989 2.503682 3.719928 1.400120 22 C 5.973735 4.411206 3.775654 2.453722 2.420915 23 C 6.317017 5.203402 4.267395 1.435768 2.792685 24 C 5.537936 4.940186 3.764903 2.454345 2.420880 25 C 4.155026 3.757710 2.486921 3.720888 1.399666 26 C 3.866729 6.244089 5.750203 10.263247 6.751798 27 C 4.882439 7.242612 6.557896 10.505779 7.368226 28 C 6.138127 8.536127 7.911861 11.842350 8.749868 29 C 6.585425 8.991413 8.552834 12.885929 9.541924 30 C 5.873800 8.213420 7.955799 12.697855 9.081066 31 C 4.527403 6.847777 6.598424 11.453978 7.747923 32 H 6.802490 8.008382 7.101368 8.864568 7.175115 33 H 5.699510 7.614734 7.192310 11.223297 8.044131 34 H 2.460542 4.203741 3.183450 7.075591 3.778339 35 H 2.119933 4.266531 4.328784 9.791059 5.698892 36 H 3.489989 1.079741 2.208591 6.611912 2.940044 37 H 4.824590 2.751532 2.729276 4.584932 2.160959 38 H 6.860971 5.076569 4.649030 2.674677 3.403855 39 H 6.179082 5.877010 4.633581 2.675791 3.403885 40 H 3.776708 4.024606 2.686382 4.594374 2.150607 41 H 4.904492 7.145989 6.287272 9.749299 6.910813 42 H 7.650674 10.059167 9.630737 13.905013 10.613972 43 H 6.517075 8.771552 8.654419 13.588327 9.854613 44 H 3.359619 5.101049 4.953506 9.787361 6.059926 45 H 2.577027 3.931228 3.507005 8.028320 4.420595 46 H 2.772059 4.806342 4.205200 8.596989 5.107105 47 H 2.697491 4.499066 4.417281 9.472065 5.613396 48 H 3.440267 5.715533 5.413875 10.254975 6.541171 21 22 23 24 25 21 C 0.000000 22 C 1.385585 0.000000 23 C 2.407697 1.399502 0.000000 24 C 2.788477 2.425849 1.398913 0.000000 25 C 2.413825 2.788711 2.407841 1.386194 0.000000 26 C 8.011596 9.048175 9.001629 7.904629 6.701316 27 C 8.686658 9.589389 9.343954 8.134347 7.057673 28 C 10.069814 10.972888 10.704990 9.475495 8.423137 29 C 10.824105 11.826748 11.685886 10.512206 9.378558 30 C 10.297846 11.400700 11.422344 10.342973 9.120047 31 C 8.940975 10.068003 10.149512 9.120584 7.865378 32 H 7.942472 8.372172 8.084482 7.324573 6.838955 33 H 9.050590 10.005348 10.057039 9.162245 8.116054 34 H 5.100740 5.985785 5.822116 4.708546 3.526194 35 H 6.794359 8.062358 8.386224 7.533895 6.161270 36 H 2.940339 4.260448 5.272777 5.282680 4.282882 37 H 1.084447 2.133383 3.385687 3.872680 3.401465 38 H 2.147132 1.083889 2.156951 3.407488 3.872573 39 H 3.872455 3.407624 2.156396 1.083987 2.147776 40 H 3.395103 3.872240 3.390957 2.142643 1.083544 41 H 8.248070 9.036022 8.658623 7.396053 6.421028 42 H 11.902189 12.893800 12.725064 11.531827 10.420051 43 H 11.024092 12.179067 12.284258 11.251538 9.996027 44 H 7.003693 8.154294 8.468793 7.710442 6.485844 45 H 5.346541 6.432675 6.722357 6.014835 4.840418 46 H 6.464161 7.452119 7.324937 6.167033 4.935450 47 H 6.815481 7.973963 8.120520 7.151097 5.834978 48 H 7.845719 8.948638 8.942550 7.830264 6.547701 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381062 1.390394 0.000000 31 C 1.394831 2.378992 2.720759 2.393895 1.384245 32 H 5.568850 5.505497 6.288588 7.057499 7.108147 33 H 3.042942 3.527418 3.903007 3.892002 3.447673 34 H 3.197032 3.608753 4.993256 5.876842 5.635299 35 H 2.757436 4.038826 4.997401 5.054191 4.098343 36 H 7.297735 8.317812 9.606202 10.030989 9.208473 37 H 8.312506 9.128007 10.496587 11.136422 10.485929 38 H 10.021530 10.607598 11.991966 12.815589 12.343718 39 H 8.129422 8.174641 9.463076 10.592899 10.565358 40 H 5.892403 6.133669 7.477963 8.482915 8.315778 41 H 2.145781 1.081630 2.146198 3.402921 3.867552 42 H 3.907851 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377688 2.162441 1.083413 44 H 2.749429 3.989179 4.924200 4.982715 4.054406 45 H 3.461315 4.470278 5.691052 6.121232 5.429603 46 H 3.331727 3.677010 4.769928 5.476106 5.249004 47 H 4.010729 4.742437 5.666628 5.990704 5.427405 48 H 2.668967 3.204828 3.956213 4.271534 3.877498 31 32 33 34 35 31 C 0.000000 32 H 6.411911 0.000000 33 H 2.987296 4.162025 0.000000 34 H 4.435280 5.003462 4.922418 0.000000 35 H 2.822886 7.125164 4.725490 3.495837 0.000000 36 H 7.845298 8.822168 8.545528 5.243768 5.211550 37 H 9.107171 8.409769 9.231572 5.633965 6.808078 38 H 10.996428 9.124892 10.842898 7.008179 8.929953 39 H 9.419236 7.362337 9.433729 4.991312 8.070969 40 H 7.118847 6.476815 7.533910 2.744414 5.621420 41 H 3.366897 5.163176 4.105604 3.168298 4.521363 42 H 3.386792 7.818133 4.654298 6.930119 6.061636 43 H 2.135446 7.901336 3.969556 6.556931 4.571062 44 H 2.817752 5.160172 2.702931 3.630731 2.565716 45 H 4.112270 4.600759 3.799627 2.536199 3.067790 46 H 4.259376 7.383227 6.171960 2.656129 3.061280 47 H 4.434528 8.582376 6.759727 3.898329 2.513943 48 H 3.078594 7.835214 5.638921 3.749886 2.474066 36 37 38 39 40 36 H 0.000000 37 H 2.331036 0.000000 38 H 4.724684 2.457765 0.000000 39 H 6.293865 4.956621 4.302220 0.000000 40 H 4.750070 4.297558 4.956110 2.472519 0.000000 41 H 8.221825 8.800858 10.076549 7.333588 5.451720 42 H 11.094815 12.219480 13.887149 11.571871 9.504884 43 H 9.717434 11.128336 13.090194 11.526552 9.233765 44 H 5.991921 7.012737 8.954188 8.230692 6.061700 45 H 4.837515 5.457978 7.248575 6.585251 4.542560 46 H 5.816868 6.900170 8.478382 6.390006 4.050644 47 H 5.390389 7.003243 8.906334 7.564798 5.168065 48 H 6.712843 8.126224 9.938730 8.092763 5.706649 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950548 2.519192 0.000000 44 H 4.471935 5.979599 4.534238 0.000000 45 H 4.539881 7.176409 6.085343 1.772343 0.000000 46 H 3.516214 6.436127 6.083833 4.762110 4.409196 47 H 4.910888 6.910344 6.008380 4.910369 4.851252 48 H 3.562501 5.172917 4.576249 4.425070 4.754846 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774332 1.771386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320319 0.0729961 0.0654975 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2393575183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1969065435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000592 -0.000232 0.000351 Rot= 1.000000 0.000000 -0.000015 -0.000017 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3663 3502. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2842 2394. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438267 A.U. after 11 cycles NFock= 11 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 0.000009458 0.000016947 0.000024306 2 9 0.000000669 0.000001800 0.000002124 3 9 -0.000002241 0.000000164 0.000000333 4 8 -0.000006324 -0.000008003 0.000002241 5 7 0.000012884 -0.000022639 -0.000020867 6 7 -0.000001413 0.000003360 0.000005660 7 7 -0.000000321 0.000000004 0.000001494 8 7 0.000008759 0.000009951 0.000006260 9 7 -0.015241950 0.008880876 -0.013704473 10 6 0.000000961 -0.000000369 0.000001111 11 6 -0.000003161 0.000010114 0.000008067 12 6 0.000001782 0.000012306 0.000007102 13 6 -0.000000409 0.000022184 0.000005131 14 6 0.000001275 0.000027062 0.000004568 15 6 0.000010251 -0.000001276 0.000002130 16 6 0.000005135 -0.000033573 -0.000005723 17 6 -0.000015170 -0.000013296 -0.000003945 18 6 0.000014964 0.000009350 -0.000002458 19 6 0.014945252 -0.008711286 0.013434131 20 6 -0.000035947 0.000008066 -0.000028340 21 6 0.000043574 0.000004198 0.000072551 22 6 -0.000185821 0.000077925 0.000088280 23 6 0.000341231 -0.000202507 0.000309583 24 6 0.000047830 0.000008144 -0.000219314 25 6 0.000053991 -0.000060106 0.000015265 26 6 -0.000011289 -0.000022408 -0.000009138 27 6 0.000006687 0.000012661 0.000005122 28 6 0.000001412 0.000001933 0.000000203 29 6 -0.000001311 0.000000448 0.000000320 30 6 0.000002480 0.000005331 0.000002391 31 6 -0.000003556 -0.000004615 -0.000001757 32 1 0.000001840 -0.000002277 -0.000000812 33 1 0.000003545 -0.000004193 -0.000003484 34 1 0.000003687 0.000002349 -0.000004745 35 1 -0.000009503 -0.000012150 -0.000001549 36 1 -0.000002871 -0.000008075 -0.000000994 37 1 0.000008516 -0.000005706 0.000005444 38 1 0.000001509 0.000000695 -0.000007186 39 1 -0.000009827 -0.000005189 -0.000000614 40 1 0.000005475 -0.000004541 0.000004881 41 1 -0.000000475 0.000000062 -0.000000553 42 1 -0.000000061 0.000002229 0.000000958 43 1 -0.000000839 0.000000341 0.000000529 44 1 -0.000000332 0.000000369 0.000004058 45 1 0.000004002 -0.000000930 0.000000603 46 1 -0.000001625 0.000000830 -0.000000295 47 1 -0.000001522 0.000001423 -0.000000100 48 1 -0.000001199 0.000002024 0.000001503 ------------------------------------------------------------------- Cartesian Forces: Max 0.015241950 RMS 0.002607546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022338240 RMS 0.001385746 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312183 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24702 -0.00002 0.00000 -0.00004 -0.00004 3.24698 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84017 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46164 -0.00001 0.00000 -0.00002 -0.00002 2.46162 R14 2.60714 -0.00001 0.00000 -0.00002 -0.00002 2.60712 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84679 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78694 -0.00003 0.00000 -0.00007 -0.00007 2.78687 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64584 0.00006 0.00000 0.00013 0.00013 2.64597 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61838 -0.00008 0.00000 -0.00017 -0.00017 2.61821 R36 2.04931 -0.00001 0.00000 -0.00001 -0.00001 2.04929 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64356 0.00016 0.00000 0.00035 0.00035 2.64391 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04760 0.00000 0.00000 -0.00001 -0.00001 2.04759 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86183 0.00000 0.00000 0.00001 0.00001 1.86184 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25689 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95816 -0.00001 0.00000 -0.00003 -0.00003 1.95813 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20985 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A17 1.85919 0.00000 0.00000 0.00000 0.00000 1.85919 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92947 0.00000 0.00000 0.00000 0.00000 1.92947 A23 1.86903 0.00000 0.00000 0.00000 0.00000 1.86903 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92726 0.00000 0.00000 0.00000 0.00000 1.92725 A27 1.94383 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92702 0.00001 0.00000 0.00001 0.00001 1.92703 A29 1.88466 0.00000 0.00000 0.00000 0.00000 1.88466 A30 1.91488 0.00000 0.00000 -0.00001 -0.00001 1.91487 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14500 -0.00001 0.00000 -0.00001 -0.00001 2.14499 A41 2.15350 0.00000 0.00000 0.00001 0.00001 2.15351 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Item Value Threshold Converged? Maximum Force 0.022338 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032960 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.413108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993931 7.922091 6.673701 2 9 0 -2.010759 10.814296 2.838984 3 9 0 2.400971 9.472521 -0.008642 4 8 0 1.072471 8.392302 4.463289 5 7 0 1.122104 11.162704 5.087401 6 7 0 2.149408 10.896964 5.925589 7 7 0 2.716234 12.532264 4.469857 8 7 0 -0.510358 7.359998 6.486241 9 7 0 3.778796 4.298210 11.973692 10 6 0 3.076406 11.742859 5.516392 11 6 0 1.480609 12.132756 4.228040 12 6 0 -0.102899 10.394533 5.143624 13 6 0 -0.064974 9.168371 4.190309 14 6 0 -1.365512 8.318711 4.370685 15 6 0 -1.374937 7.103784 3.431719 16 6 0 -1.498358 7.858218 5.798866 17 6 0 -2.209916 7.232129 8.038100 18 6 0 -0.890557 7.007407 7.764721 19 6 0 2.999221 4.752816 11.272601 20 6 0 0.110650 6.432005 8.681989 21 6 0 -0.113709 6.390413 10.063461 22 6 0 0.827702 5.837660 10.916576 23 6 0 2.019270 5.323134 10.392611 24 6 0 2.259249 5.367449 9.014962 25 6 0 1.308376 5.918982 8.170600 26 6 0 0.058576 9.653483 2.748516 27 6 0 1.182198 9.326820 1.991474 28 6 0 1.304953 9.802404 0.696083 29 6 0 0.343563 10.604435 0.103822 30 6 0 -0.783114 10.936612 0.847765 31 6 0 -0.904116 10.460096 2.141761 32 1 0 4.044622 11.796710 5.993548 33 1 0 0.818796 12.512042 3.462775 34 1 0 0.912862 7.953522 5.317820 35 1 0 -2.220387 8.956649 4.135669 36 1 0 -2.758796 7.016785 8.942647 37 1 0 -1.022277 6.807655 10.483485 38 1 0 0.648478 5.810826 11.985200 39 1 0 3.183581 4.969557 8.612093 40 1 0 1.488340 5.949583 7.102549 41 1 0 1.956498 8.706832 2.422749 42 1 0 0.474529 10.959080 -0.911222 43 1 0 -1.567160 11.560879 0.436247 44 1 0 -0.941688 11.046464 4.897571 45 1 0 -0.211441 10.058967 6.175377 46 1 0 -0.494507 6.483255 3.611160 47 1 0 -2.270542 6.501115 3.599223 48 1 0 -1.367890 7.426659 2.388276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902707 0.000000 3 F 8.727113 5.419658 0.000000 4 O 4.652165 4.243906 4.788523 0.000000 5 N 5.473542 3.871899 5.519228 2.840266 0.000000 6 N 5.988612 5.180826 6.107980 3.093775 1.352231 7 N 7.662676 5.287308 5.433082 4.454356 2.190503 8 N 2.553276 5.242696 7.424426 2.768273 4.368325 9 N 9.332322 12.626212 13.124337 8.971730 10.079697 10 C 7.265440 5.823228 6.011377 4.043639 2.083244 11 C 6.613052 3.982142 5.086589 3.770002 1.344629 12 C 4.100265 3.021175 5.802182 2.419355 1.447025 13 C 4.037232 2.884654 4.878994 1.403774 2.488231 14 C 2.848322 2.998399 5.890346 2.440851 3.845805 15 C 3.714999 3.810972 5.630672 2.951986 5.044931 16 C 1.733826 4.214482 7.178989 2.945874 4.276988 17 C 1.718229 6.316834 9.540948 4.989924 5.937879 18 C 2.539912 6.325357 8.794095 4.082997 5.337166 19 C 8.192194 11.531147 12.243364 7.957697 9.103127 20 C 3.986477 7.605627 9.487749 4.750294 6.026908 21 C 4.704486 8.681164 10.829139 6.064363 7.004510 22 C 6.078792 9.903094 11.621006 6.944855 7.900762 23 C 6.761438 10.171100 11.204873 6.743373 7.940449 24 C 6.293139 9.275981 9.914491 5.592486 7.092518 25 C 4.976243 7.962845 8.984509 4.462860 6.085839 26 C 5.265225 2.374409 3.622358 2.357755 2.979803 27 C 6.429352 3.622959 2.346721 2.644851 3.599840 28 C 7.599204 4.075524 1.344141 4.029179 4.600818 29 C 7.842011 3.614967 2.350915 4.942650 5.074825 30 C 6.922180 2.342440 3.607685 4.794656 4.653546 31 C 5.598864 1.355078 4.064866 3.684042 3.643627 32 H 8.063281 6.898119 6.643021 4.771307 3.124768 33 H 6.776030 3.358249 4.877777 4.247074 2.133569 34 H 4.135508 4.782909 5.735244 0.973769 3.224241 35 H 2.847857 2.275124 6.228835 3.356894 4.116397 36 H 2.454176 7.227403 10.619765 6.052710 6.863887 37 H 4.432137 8.687270 11.353628 6.568244 7.258274 38 H 6.777654 10.759160 12.662207 7.963851 8.743372 39 H 7.115931 9.719616 9.757369 5.777936 7.418100 40 H 4.915836 7.354395 7.988306 3.620154 5.601034 41 H 6.572150 4.511517 2.587566 2.245938 3.718587 42 H 8.876068 4.501296 2.595320 5.985922 6.036912 43 H 7.360862 2.554860 4.506132 5.764079 5.387386 44 H 4.138604 2.331222 6.141791 3.360062 2.075761 45 H 3.543559 3.865176 6.738747 2.712462 2.044571 46 H 4.206724 4.653299 5.515656 2.612662 5.166233 47 H 3.463362 4.387366 6.608250 3.936868 5.954421 48 H 4.610242 3.477428 4.912747 3.345671 5.238644 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460808 6.420984 0.000000 9 N 9.098242 11.190899 7.608121 0.000000 10 C 1.319965 1.359455 5.745864 9.879923 0.000000 11 C 2.203667 1.320929 5.642928 11.254195 2.087688 12 C 2.436554 3.601578 3.343209 9.943970 3.473459 13 C 3.301926 4.373676 2.956330 9.953597 4.272558 14 C 4.628150 5.867241 2.475075 10.021679 5.724340 15 C 5.747052 6.876322 3.184847 10.363277 6.758796 16 C 4.749340 6.432399 1.302632 8.868511 6.008218 17 C 6.074325 8.067883 2.305019 7.743477 7.392625 18 C 5.268059 7.374897 1.379631 6.845293 6.573909 19 C 8.189216 10.338143 6.482575 1.142774 9.055418 20 C 5.629399 7.857753 2.463358 5.370632 6.857251 21 C 6.523241 8.776064 3.727456 4.814342 7.713711 22 C 7.228652 9.483905 4.871939 3.492328 8.312041 23 C 7.144144 9.356084 5.080114 2.578026 8.130677 24 C 6.334968 8.497139 4.246811 3.493763 7.318031 25 C 5.525189 7.707987 2.867297 4.815951 6.639902 26 C 4.001452 4.279433 4.422030 11.297029 4.597165 27 C 4.344895 4.332496 5.189997 11.474926 4.674432 28 C 5.409150 4.866747 6.541150 12.790642 5.489881 29 C 6.102427 5.329949 7.210466 13.873107 6.169307 30 C 5.863920 5.283095 6.682737 13.735561 6.110810 31 C 4.881825 4.777117 5.351650 12.512609 5.373841 32 H 2.099047 2.151112 6.377696 9.594806 1.080750 33 H 3.231789 2.148230 6.119767 12.192799 3.147346 34 H 3.249966 4.993603 1.934692 8.116373 4.368001 35 H 5.105266 6.104665 3.316426 10.914479 6.142099 36 H 6.946142 8.966733 3.347715 7.701817 8.253761 37 H 6.896118 9.105565 4.067567 5.618570 8.113412 38 H 8.052358 10.292410 5.829355 3.476641 9.106554 39 H 6.589459 8.635454 4.886578 3.479272 7.447985 40 H 5.128238 7.195171 2.522677 5.630387 6.212882 41 H 4.135671 4.404745 4.940781 10.676012 4.476860 42 H 7.039252 6.037895 8.285280 14.876370 6.978417 43 H 6.662322 5.963310 7.440878 14.643710 6.885034 44 H 3.260988 3.971263 4.037319 10.857872 4.124680 45 H 2.517586 4.194911 2.733207 9.095536 3.752292 46 H 5.641604 6.901936 3.005832 9.641965 6.636623 47 H 6.653677 7.874052 3.488667 10.563096 7.729247 48 H 6.076758 6.861506 4.187258 11.320591 6.940207 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.343325 1.553615 0.000000 14 C 4.761059 2.549640 1.563924 0.000000 15 C 5.837707 3.921444 2.560074 1.535511 0.000000 16 C 5.441820 2.968087 2.521616 1.506454 2.487527 17 C 7.221681 4.776852 4.811996 3.917092 4.683205 18 C 6.663313 4.354673 4.257672 3.669411 4.361057 19 C 10.314821 8.889122 8.890741 8.910833 9.281150 20 C 7.362949 5.316697 5.262484 4.932145 5.497599 21 C 8.340773 6.343334 6.497179 6.139466 6.788195 22 C 9.208205 7.413372 7.558649 7.335836 7.904289 23 C 9.201252 7.600958 7.589366 7.529530 7.946407 24 C 8.324078 6.770419 6.567061 6.589245 6.884386 25 C 7.361008 5.584339 5.318584 5.229506 5.573233 26 C 3.218379 2.512324 1.526226 2.537927 3.003779 27 C 3.600632 3.567567 2.532868 3.628740 3.681730 28 C 4.235105 4.702476 3.806352 4.778643 4.684876 29 C 4.542885 5.063890 4.350696 5.133380 5.126665 30 C 4.240454 4.383029 3.849026 4.427590 4.660218 31 C 3.582912 3.107640 2.563057 3.125143 3.626361 32 H 3.131151 4.459866 5.200828 6.633228 7.613024 33 H 1.080501 2.856329 3.534189 4.814512 5.836324 34 H 4.356140 2.649651 1.924396 2.494276 3.084389 35 H 4.877864 2.750862 2.166476 1.092249 2.154864 36 H 8.146976 5.735464 5.871176 4.953694 5.682690 37 H 8.587883 6.498082 6.789217 6.306142 7.066786 38 H 10.041552 8.269347 8.517185 8.265983 8.884142 39 H 8.569216 7.229218 6.909075 7.064037 7.222970 40 H 6.818687 5.111459 4.610263 4.606552 4.796408 41 H 3.901601 3.806916 2.724635 3.870510 3.832263 42 H 5.366724 6.108461 5.433537 6.185131 6.094667 43 H 4.898329 5.065947 4.698259 5.102168 5.373592 44 H 2.737850 1.090469 2.189996 2.810315 4.228611 45 H 3.309948 1.090367 2.180621 2.759943 4.196961 46 H 6.016517 4.218992 2.780244 2.168969 1.091976 47 H 6.795728 4.716201 3.511149 2.172070 1.092418 48 H 5.800520 4.242691 2.824620 2.173870 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431557 0.000000 18 C 2.226631 1.365997 0.000000 19 C 7.735212 6.613932 5.702523 0.000000 20 C 3.596580 2.537680 1.474748 4.227859 0.000000 21 C 4.717888 3.033918 2.503673 3.719419 1.400190 22 C 5.973622 4.411042 3.775568 2.453392 2.420907 23 C 6.316870 5.203268 4.267279 1.435252 2.792607 24 C 5.537762 4.940115 3.764816 2.454031 2.420874 25 C 4.154939 3.757698 2.486908 3.720391 1.399736 26 C 3.866737 6.244094 5.750207 10.262746 6.751795 27 C 4.882459 7.242642 6.557924 10.505351 7.368254 28 C 6.138144 8.536149 7.911884 11.841943 8.749894 29 C 6.585431 8.991411 8.552837 12.885479 9.541927 30 C 5.873796 8.213396 7.955782 12.697346 9.081044 31 C 4.527396 6.847752 6.598403 11.453442 7.747894 32 H 6.802518 8.008424 7.101441 8.864407 7.175230 33 H 5.699526 7.614734 7.192331 11.222888 8.044160 34 H 2.460583 4.203817 3.183516 7.075085 3.778385 35 H 2.119930 4.266503 4.328742 9.790420 5.698823 36 H 3.489996 1.079744 2.208600 6.611278 2.940005 37 H 4.824519 2.751467 2.729273 4.584486 2.161024 38 H 6.860863 5.076428 4.648965 2.674542 3.403869 39 H 6.178929 5.876948 4.633516 2.675681 3.403901 40 H 3.776617 4.024584 2.686375 4.593947 2.150672 41 H 4.904523 7.146043 6.287323 9.748918 6.910867 42 H 7.650681 10.059164 9.630741 13.904580 10.613978 43 H 6.517064 8.771510 8.654388 13.587793 9.854576 44 H 3.359632 5.101027 4.953498 9.786816 6.059907 45 H 2.577054 3.931241 3.507026 8.027782 4.420600 46 H 2.772057 4.806375 4.205194 8.596408 5.107069 47 H 2.697485 4.499076 4.417245 9.471413 5.613320 48 H 3.440261 5.715537 5.413851 10.254381 6.541120 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 2.407701 1.399682 0.000000 24 C 2.788680 2.426224 1.399097 0.000000 25 C 2.414020 2.788914 2.407849 1.386107 0.000000 26 C 8.011599 9.048164 9.001580 7.904517 6.701306 27 C 8.686704 9.589440 9.343944 8.134251 7.057683 28 C 10.069859 10.972942 10.704988 9.475403 8.423146 29 C 10.824115 11.826757 11.685859 10.512101 9.378552 30 C 10.297819 11.400657 11.422284 10.342855 9.120025 31 C 8.940939 10.067944 10.149438 9.120462 7.865351 32 H 7.942541 8.372279 8.084615 7.324745 6.839173 33 H 9.050577 10.005328 10.057045 9.162253 8.116141 34 H 5.100810 5.985833 5.822077 4.708438 3.526208 35 H 6.794290 8.062236 8.386087 7.533724 6.161190 36 H 2.940247 4.260247 5.272643 5.282643 4.282886 37 H 1.084439 2.133280 3.385716 3.872876 3.401635 38 H 2.147075 1.083881 2.157140 3.407856 3.872768 39 H 3.872650 3.407992 2.156590 1.083979 2.147723 40 H 3.395274 3.872437 3.390993 2.142546 1.083539 41 H 8.248153 9.036118 8.658640 7.395972 6.421056 42 H 11.902202 12.893816 12.725045 11.531725 10.420048 43 H 11.024041 12.178994 12.284182 11.251414 9.995996 44 H 7.003626 8.154189 8.468721 7.710390 6.485876 45 H 5.346497 6.432590 6.722295 6.014806 4.840479 46 H 6.464195 7.452123 7.324824 6.166788 4.935311 47 H 6.815464 7.973891 8.120360 7.150834 5.834811 48 H 7.845715 8.948601 8.942430 7.830036 6.547578 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442891 2.786028 2.381062 1.390394 0.000000 31 C 1.394830 2.378993 2.720759 2.393894 1.384245 32 H 5.568862 5.505490 6.288575 7.057494 7.108156 33 H 3.042936 3.527382 3.902957 3.891963 3.447662 34 H 3.197029 3.608749 4.993251 5.876837 5.635295 35 H 2.757434 4.038834 4.997407 5.054189 4.098331 36 H 7.297740 8.317842 9.606224 10.030986 9.208445 37 H 8.312444 9.127987 10.496559 11.136357 10.485827 38 H 10.021493 10.607621 11.991990 12.815568 12.343645 39 H 8.129352 8.174587 9.463027 10.592838 10.565283 40 H 5.892428 6.133722 7.478013 8.482944 8.315785 41 H 2.145782 1.081630 2.146198 3.402922 3.867553 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377688 2.162441 1.083413 44 H 2.749429 3.989169 4.924184 4.982699 4.054397 45 H 3.461315 4.470270 5.691040 6.121221 5.429596 46 H 3.331726 3.677034 4.769956 5.476121 5.249002 47 H 4.010725 4.742455 5.666648 5.990710 5.427393 48 H 2.668956 3.204843 3.956232 4.271541 3.877487 31 32 33 34 35 31 C 0.000000 32 H 6.411926 0.000000 33 H 2.987304 4.162026 0.000000 34 H 4.435276 5.003462 4.922413 0.000000 35 H 2.822870 7.125167 4.725488 3.495854 0.000000 36 H 7.845271 8.822209 8.545525 5.243845 5.211525 37 H 9.107066 8.409737 9.231465 5.633992 6.807967 38 H 10.996343 9.124939 10.842833 7.008209 8.929822 39 H 9.419155 7.362622 9.433810 4.991237 8.070821 40 H 7.118848 6.477142 7.534063 2.744486 5.621341 41 H 3.366898 5.163159 4.105562 3.168294 4.521379 42 H 3.386791 7.818123 4.654253 6.930114 6.061634 43 H 2.135446 7.901348 3.969556 6.556927 4.571044 44 H 2.817752 5.160167 2.702936 3.630738 2.565715 45 H 4.112270 4.600749 3.799628 2.536210 3.067797 46 H 4.259363 7.383242 6.171957 2.656136 3.061282 47 H 4.434507 8.582390 6.759724 3.898348 2.513948 48 H 3.078571 7.835217 5.638907 3.749886 2.474066 36 37 38 39 40 36 H 0.000000 37 H 2.330969 0.000000 38 H 4.724509 2.457690 0.000000 39 H 6.293826 4.956809 4.302596 0.000000 40 H 4.750057 4.297698 4.956299 2.472452 0.000000 41 H 8.221881 8.800877 10.076618 7.333549 5.451800 42 H 11.094810 12.219415 13.887134 11.571815 9.504915 43 H 9.717388 11.128209 13.090091 11.526471 9.233759 44 H 5.991897 7.012591 8.954050 8.230694 6.061779 45 H 4.837527 5.457864 7.248462 6.585276 4.542680 46 H 5.816907 6.900191 8.478392 6.389754 4.050468 47 H 5.390406 7.003227 8.906277 7.564522 5.167850 48 H 6.712853 8.126194 9.938693 8.092537 5.706503 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950549 2.519191 0.000000 44 H 4.471924 5.979581 4.534231 0.000000 45 H 4.539873 7.176395 6.085337 1.772343 0.000000 46 H 3.516254 6.436146 6.083824 4.762111 4.409200 47 H 4.910921 6.910353 6.008359 4.910372 4.851265 48 H 3.562526 5.172929 4.576232 4.425065 4.754846 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774332 1.771385 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321785 0.0730479 0.0655490 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1190414078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0765803554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000484 0.000267 -0.000399 Rot= 1.000000 -0.000002 0.000016 0.000015 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2371 2261. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3661 3462. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390313 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000339 0.000041323 -0.000021434 2 9 0.000001244 0.000003342 -0.000000045 3 9 0.000000793 -0.000000568 -0.000002012 4 8 -0.000001633 -0.000000794 -0.000007883 5 7 0.000014930 -0.000020093 -0.000021026 6 7 -0.000002304 0.000004782 0.000003861 7 7 0.000003151 0.000001609 0.000001620 8 7 -0.000004128 0.000025756 0.000004427 9 7 0.029604253 -0.017255805 0.026610249 10 6 0.000001135 0.000000496 0.000000169 11 6 -0.000004329 0.000006847 0.000010210 12 6 -0.000000975 0.000009180 0.000007503 13 6 -0.000005271 0.000015637 0.000006777 14 6 0.000001939 0.000022087 0.000008221 15 6 0.000011510 0.000004368 -0.000000704 16 6 -0.000031468 -0.000018817 -0.000017901 17 6 0.000013339 -0.000024798 -0.000008839 18 6 -0.000022465 0.000008288 0.000010883 19 6 -0.029026050 0.016915560 -0.026094298 20 6 0.000060661 -0.000039127 0.000053150 21 6 -0.000044777 0.000074372 -0.000130802 22 6 0.000362649 -0.000158099 -0.000173638 23 6 -0.000665837 0.000386831 -0.000604821 24 6 -0.000085766 -0.000003411 0.000424706 25 6 -0.000142019 0.000034208 -0.000041888 26 6 -0.000008732 -0.000021192 -0.000006674 27 6 0.000005982 0.000013720 0.000003991 28 6 -0.000001974 0.000002790 0.000001703 29 6 -0.000000156 0.000000149 -0.000000304 30 6 0.000001482 0.000005565 0.000002565 31 6 -0.000003805 -0.000004701 -0.000001208 32 1 0.000002043 -0.000002195 -0.000000829 33 1 0.000003318 -0.000004360 -0.000003440 34 1 -0.000006188 -0.000005971 0.000008919 35 1 -0.000009079 -0.000012426 -0.000002956 36 1 0.000003025 -0.000009360 -0.000004646 37 1 -0.000016772 0.000009118 -0.000012610 38 1 0.000000637 -0.000001469 0.000012632 39 1 0.000008937 -0.000012039 -0.000004890 40 1 -0.000014669 0.000006513 -0.000012813 41 1 -0.000001078 -0.000000088 0.000000222 42 1 -0.000000036 0.000002218 0.000000733 43 1 -0.000000858 0.000000439 0.000000406 44 1 -0.000000178 0.000000604 0.000004067 45 1 0.000003110 -0.000003334 -0.000000602 46 1 -0.000001438 0.000000552 0.000000134 47 1 -0.000001692 0.000002104 0.000001174 48 1 -0.000000801 0.000000188 -0.000002056 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604253 RMS 0.005064337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043385258 RMS 0.002691376 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312149 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27644 R2 3.24698 0.00004 0.00000 0.00004 0.00004 3.24702 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84017 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46162 0.00002 0.00000 0.00002 0.00002 2.46164 R14 2.60712 0.00001 0.00000 0.00001 0.00001 2.60714 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 -0.00001 0.00000 -0.00001 -0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84679 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78687 0.00006 0.00000 0.00007 0.00007 2.78694 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64597 -0.00012 0.00000 -0.00013 -0.00013 2.64584 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61821 0.00015 0.00000 0.00017 0.00017 2.61838 R36 2.04929 0.00001 0.00000 0.00002 0.00002 2.04931 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64391 -0.00030 0.00000 -0.00035 -0.00035 2.64356 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04759 0.00001 0.00000 0.00001 0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86184 -0.00001 0.00000 -0.00001 -0.00001 1.86183 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25689 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95813 0.00002 0.00000 0.00003 0.00003 1.95816 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A17 1.85919 0.00000 0.00000 0.00000 0.00000 1.85919 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92947 -0.00001 0.00000 -0.00001 -0.00001 1.92946 A23 1.86903 0.00000 0.00000 0.00000 0.00000 1.86903 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92725 0.00001 0.00000 0.00001 0.00001 1.92726 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92703 -0.00001 0.00000 -0.00002 -0.00002 1.92702 A29 1.88466 0.00001 0.00000 0.00001 0.00001 1.88466 A30 1.91487 0.00001 0.00000 0.00001 0.00001 1.91488 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14499 0.00001 0.00000 0.00002 0.00002 2.14501 A41 2.15351 -0.00001 0.00000 -0.00001 -0.00001 2.15350 A42 1.92608 0.00002 0.00000 0.00002 0.00002 1.92610 A43 2.10989 0.00000 0.00000 -0.00001 -0.00001 2.10989 A44 2.24700 -0.00001 0.00000 -0.00001 -0.00001 2.24698 A45 1.99280 -0.00003 0.00000 -0.00003 -0.00003 1.99276 A46 2.08175 0.00001 0.00000 0.00001 0.00001 2.08176 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20862 A48 2.11353 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09057 0.00004 0.00000 0.00005 0.00005 2.09062 A50 2.07909 -0.00009 0.00000 -0.00010 -0.00010 2.07898 A51 2.10655 -0.00001 0.00000 -0.00001 -0.00001 2.10654 A52 2.10013 -0.00001 0.00000 -0.00002 -0.00002 2.10012 A53 2.07635 0.00003 0.00000 0.00003 0.00003 2.07638 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09347 0.00003 0.00000 0.00003 0.00003 2.09351 A59 2.09784 -0.00007 0.00000 -0.00008 -0.00008 2.09776 A60 2.08835 0.00009 0.00000 0.00011 0.00011 2.08846 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09974 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A64 2.08506 -0.00001 0.00000 -0.00001 -0.00001 2.08504 A65 2.09180 0.00002 0.00000 0.00003 0.00003 2.09183 A66 2.09892 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14104 0.00002 0.00000 0.00002 0.00002 3.14106 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14235 D1 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D2 3.12701 0.00001 0.00000 0.00001 0.00001 3.12702 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.11327 0.00001 0.00000 0.00001 0.00001 -3.11327 D5 1.25109 0.00000 0.00000 0.00000 0.00000 1.25109 D6 -0.86320 0.00000 0.00000 0.00000 0.00000 -0.86319 D7 -2.96352 0.00000 0.00000 0.00000 0.00000 -2.96352 D8 0.00551 0.00000 0.00000 0.00000 0.00000 0.00551 D9 3.08527 0.00001 0.00000 0.00001 0.00001 3.08527 D10 -0.00673 0.00000 0.00000 0.00000 0.00000 -0.00673 D11 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D12 -3.07980 -0.00001 0.00000 -0.00001 -0.00001 -3.07980 D13 0.06870 -0.00001 0.00000 -0.00001 -0.00001 0.06869 D14 -1.58835 -0.00001 0.00000 -0.00001 -0.00001 -1.58836 D15 2.55312 -0.00001 0.00000 -0.00001 -0.00001 2.55312 D16 0.50890 -0.00001 0.00000 -0.00001 -0.00001 0.50889 D17 1.47793 0.00000 0.00000 0.00000 0.00000 1.47793 D18 -0.66379 0.00000 0.00000 0.00000 0.00000 -0.66378 D19 -2.70801 0.00000 0.00000 0.00000 0.00000 -2.70801 D20 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D21 3.13195 0.00000 0.00000 0.00000 0.00000 3.13195 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D24 0.00466 0.00000 0.00000 0.00000 0.00000 0.00466 D25 3.13902 0.00000 0.00000 0.00000 0.00000 3.13903 D26 -0.00845 0.00000 0.00000 0.00000 0.00000 -0.00844 D27 -3.13509 -0.00001 0.00000 -0.00001 -0.00001 -3.13510 D28 0.01496 0.00000 0.00000 0.00000 0.00000 0.01496 D29 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D30 0.94553 0.00000 0.00000 0.00000 0.00000 0.94553 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09882 0.00000 0.00000 0.00000 0.00000 -1.09882 D33 3.07079 0.00000 0.00000 0.00000 0.00000 3.07079 D34 -1.08958 0.00000 0.00000 0.00000 0.00000 -1.08958 D35 1.02645 0.00000 0.00000 0.00000 0.00000 1.02645 D36 -1.11714 0.00000 0.00000 0.00000 0.00000 -1.11713 D37 1.00568 0.00000 0.00000 0.00000 0.00000 1.00568 D38 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D39 -1.03993 0.00000 0.00000 0.00000 0.00000 -1.03993 D40 1.09199 0.00000 0.00000 0.00000 0.00000 1.09198 D41 -3.12831 0.00000 0.00000 0.00000 0.00000 -3.12832 D42 3.12956 0.00000 0.00000 0.00000 0.00000 3.12956 D43 -1.02171 0.00000 0.00000 0.00000 0.00000 -1.02171 D44 1.04117 0.00000 0.00000 0.00000 0.00000 1.04117 D45 1.02521 0.00000 0.00000 0.00000 0.00000 1.02521 D46 -3.12607 0.00000 0.00000 0.00000 0.00000 -3.12607 D47 -1.06318 0.00000 0.00000 0.00000 0.00000 -1.06318 D48 -0.02897 -0.00001 0.00000 -0.00001 -0.00001 -0.02899 D49 -3.13854 -0.00001 0.00000 -0.00001 -0.00001 -3.13855 D50 2.04373 -0.00001 0.00000 -0.00001 -0.00001 2.04372 D51 -1.06584 0.00000 0.00000 -0.00001 -0.00001 -1.06584 D52 -2.13071 -0.00001 0.00000 -0.00001 -0.00001 -2.13072 D53 1.04291 0.00000 0.00000 0.00000 0.00000 1.04290 D54 1.00565 -0.00001 0.00000 -0.00001 -0.00001 1.00565 D55 3.10250 -0.00001 0.00000 -0.00001 -0.00001 3.10249 D56 -1.08951 -0.00001 0.00000 -0.00001 -0.00001 -1.08952 D57 -1.13327 0.00001 0.00000 0.00001 0.00001 -1.13326 D58 0.96357 0.00001 0.00000 0.00001 0.00001 0.96358 D59 3.05475 0.00001 0.00000 0.00001 0.00001 3.05476 D60 3.08337 0.00000 0.00000 0.00000 0.00000 3.08337 D61 -1.10297 0.00000 0.00000 0.00000 0.00000 -1.10297 D62 0.98821 0.00000 0.00000 0.00000 0.00000 0.98821 D63 2.37367 -0.00002 0.00000 -0.00002 -0.00002 2.37364 D64 -0.78423 -0.00001 0.00000 -0.00001 -0.00001 -0.78424 D65 -1.76067 -0.00002 0.00000 -0.00003 -0.00003 -1.76069 D66 1.36462 -0.00001 0.00000 -0.00001 -0.00001 1.36461 D67 0.31386 -0.00002 0.00000 -0.00002 -0.00002 0.31383 D68 -2.84404 -0.00001 0.00000 -0.00001 -0.00001 -2.84405 D69 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0.00000 0.00000 -3.11583 D88 0.01617 0.00000 0.00000 0.00000 0.00000 0.01617 D89 3.13862 0.00000 0.00000 -0.00001 -0.00001 3.13861 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D92 -3.13120 0.00000 0.00000 0.00000 0.00000 -3.13120 D93 3.14102 0.00001 0.00000 0.00001 0.00001 3.14103 D94 0.00222 0.00001 0.00000 0.00001 0.00001 0.00223 D95 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D96 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D97 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D100 0.00356 0.00000 0.00000 0.00000 0.00000 0.00356 D101 -3.10963 0.00001 0.00000 0.00001 0.00001 -3.10962 D102 0.02599 0.00000 0.00000 0.00001 0.00001 0.02600 D103 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D104 3.13728 0.00000 0.00000 0.00000 0.00000 3.13728 D105 -0.02267 0.00000 0.00000 0.00000 0.00000 -0.02267 D106 3.10844 -0.00001 0.00000 -0.00001 -0.00001 3.10843 D107 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13318 D108 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00397 0.00000 0.00000 0.00000 0.00000 0.00397 D112 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D121 3.13224 0.00000 0.00000 0.00000 0.00000 3.13223 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032981 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.070320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994505 7.922573 6.673084 2 9 0 -2.010835 10.814666 2.838372 3 9 0 2.401123 9.472610 -0.008771 4 8 0 1.072065 8.392459 4.463008 5 7 0 1.121837 11.162863 5.087113 6 7 0 2.149038 10.897060 5.925405 7 7 0 2.716120 12.532316 4.469725 8 7 0 -0.510968 7.360290 6.485795 9 7 0 3.796248 4.287558 11.990105 10 6 0 3.076134 11.742893 5.516298 11 6 0 1.480492 12.132887 4.227784 12 6 0 -0.103228 10.394777 5.143218 13 6 0 -0.065295 9.168610 4.189912 14 6 0 -1.365904 8.319040 4.370168 15 6 0 -1.375324 7.104111 3.431205 16 6 0 -1.498896 7.858574 5.798343 17 6 0 -2.210602 7.232564 8.037551 18 6 0 -0.891242 7.007736 7.764270 19 6 0 2.998660 4.752714 11.272757 20 6 0 0.109905 6.432269 8.681621 21 6 0 -0.114426 6.390738 10.063028 22 6 0 0.827024 5.837889 10.916186 23 6 0 2.018424 5.323279 10.392403 24 6 0 2.258363 5.367521 9.014930 25 6 0 1.307561 5.919116 8.170388 26 6 0 0.058435 9.653714 2.748131 27 6 0 1.182119 9.326982 1.991211 28 6 0 1.305047 9.802562 0.695834 29 6 0 0.343775 10.604656 0.103470 30 6 0 -0.782963 10.936904 0.847290 31 6 0 -0.904138 10.460392 2.141272 32 1 0 4.044305 11.796682 5.993552 33 1 0 0.818782 12.512212 3.462451 34 1 0 0.912331 7.953691 5.317529 35 1 0 -2.220718 8.957029 4.135071 36 1 0 -2.759550 7.017270 8.942066 37 1 0 -1.022963 6.808081 10.483042 38 1 0 0.647779 5.811121 11.984816 39 1 0 3.182681 4.969514 8.612121 40 1 0 1.487597 5.949628 7.102341 41 1 0 1.956332 8.706945 2.422570 42 1 0 0.474876 10.959296 -0.911559 43 1 0 -1.566922 11.561222 0.435687 44 1 0 -0.941947 11.046766 4.897082 45 1 0 -0.211894 10.059220 6.174962 46 1 0 -0.494950 6.483526 3.610727 47 1 0 -2.270983 6.501501 3.598635 48 1 0 -1.368165 7.426978 2.387759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902737 0.000000 3 F 8.727119 5.419659 0.000000 4 O 4.652120 4.243913 4.788521 0.000000 5 N 5.473486 3.871913 5.519199 2.840268 0.000000 6 N 5.988542 5.180840 6.107950 3.093785 1.352231 7 N 7.662622 5.287319 5.433043 4.454367 2.190505 8 N 2.553271 5.242710 7.424390 2.768219 4.368286 9 N 9.359401 12.652256 13.145500 8.996031 10.103148 10 C 7.265373 5.823242 6.011341 4.043652 2.083245 11 C 6.613005 3.982152 5.086555 3.770006 1.344629 12 C 4.100215 3.021190 5.802169 2.419355 1.447027 13 C 4.037205 2.884665 4.878994 1.403773 2.488231 14 C 2.848323 2.998414 5.890359 2.440841 3.845802 15 C 3.715024 3.810976 5.630700 2.951977 5.044929 16 C 1.733815 4.214498 7.178986 2.945844 4.276963 17 C 1.718251 6.316869 9.540919 4.989852 5.937802 18 C 2.539947 6.325400 8.794058 4.082936 5.337110 19 C 8.192864 11.531746 12.243666 7.958153 9.103553 20 C 3.986551 7.605689 9.487691 4.750242 6.026859 21 C 4.704583 8.681196 10.828992 6.064229 7.004374 22 C 6.078973 9.903173 11.620830 6.944738 7.900656 23 C 6.761592 10.171216 11.204813 6.743381 7.940448 24 C 6.293263 9.276169 9.914602 5.592634 7.092632 25 C 4.976297 7.962949 8.984534 4.462909 6.085883 26 C 5.265220 2.374411 3.622361 2.357756 2.979797 27 C 6.429346 3.622960 2.346723 2.644849 3.599820 28 C 7.599212 4.075524 1.344143 4.029177 4.600795 29 C 7.842035 3.614966 2.350916 4.942650 5.074807 30 C 6.922209 2.342438 3.607686 4.794657 4.653537 31 C 5.598882 1.355078 4.064868 3.684045 3.643627 32 H 8.063209 6.898133 6.642985 4.771322 3.124769 33 H 6.775995 3.358254 4.877742 4.247074 2.133568 34 H 4.135440 4.782917 5.735250 0.973776 3.224247 35 H 2.847868 2.275147 6.228858 3.356889 4.116401 36 H 2.454192 7.227439 10.619733 6.052634 6.863801 37 H 4.432251 8.687324 11.353512 6.568120 7.258123 38 H 6.777828 10.759234 12.662024 7.963725 8.743236 39 H 7.116041 9.719803 9.757484 5.778095 7.418243 40 H 4.915894 7.354526 7.988358 3.620245 5.601138 41 H 6.572130 4.511518 2.587568 2.245933 3.718562 42 H 8.876097 4.501295 2.595320 5.985921 6.036891 43 H 7.360902 2.554858 4.506132 5.764081 5.387381 44 H 4.138570 2.331240 6.141782 3.360061 2.075763 45 H 3.543488 3.865193 6.738733 2.712459 2.044574 46 H 4.206740 4.653301 5.515672 2.612650 5.166227 47 H 3.463404 4.387376 6.608286 3.936856 5.954417 48 H 4.610271 3.477428 4.912790 3.345673 5.238650 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460763 6.420942 0.000000 9 N 9.120274 11.211549 7.634869 0.000000 10 C 1.319965 1.359454 5.745818 9.900038 0.000000 11 C 2.203665 1.320930 5.642890 11.276770 2.087687 12 C 2.436556 3.601582 3.343183 9.969147 3.473463 13 C 3.301931 4.373681 2.956302 9.978937 4.272564 14 C 4.628149 5.867242 2.475074 10.048089 5.724341 15 C 5.747053 6.876325 3.184848 10.389076 6.758800 16 C 4.749312 6.432376 1.302642 8.895427 6.008192 17 C 6.074221 8.067798 2.304999 7.770328 7.392521 18 C 5.267976 7.374828 1.379638 6.872381 6.573824 19 C 8.189568 10.338438 6.483205 1.169233 9.055685 20 C 5.629312 7.857673 2.463405 5.397682 6.857151 21 C 6.523046 8.775877 3.727449 4.840492 7.713493 22 C 7.228473 9.483718 4.871991 3.517545 8.311820 23 C 7.144100 9.356020 5.080239 2.605001 8.130596 24 C 6.335055 8.497219 4.246982 3.518959 7.318097 25 C 5.525211 7.708007 2.867383 4.842084 6.639911 26 C 4.001450 4.279431 4.422006 11.321703 4.597165 27 C 4.344878 4.332477 5.189962 11.498146 4.674415 28 C 5.409128 4.866717 6.541120 12.813349 5.489855 29 C 6.102410 5.329923 7.210448 13.896668 6.169285 30 C 5.863912 5.283082 6.682730 13.760279 6.110800 31 C 4.881827 4.777116 5.351644 12.537824 5.373842 32 H 2.099048 2.151112 6.377648 9.612863 1.080750 33 H 3.231787 2.148231 6.119734 12.216020 3.147345 34 H 3.249981 4.993620 1.934619 8.141301 4.368020 35 H 5.105270 6.104674 3.316432 10.941179 6.142106 36 H 6.946024 8.966635 3.347693 7.727895 8.253641 37 H 6.895897 9.105361 4.067561 5.643498 8.113168 38 H 8.052143 10.292186 5.829395 3.497733 9.106291 39 H 6.589587 8.635572 4.886728 3.500330 7.448095 40 H 5.128330 7.195257 2.522769 5.655315 6.212962 41 H 4.135649 4.404723 4.940733 10.698317 4.476839 42 H 7.039231 6.037862 8.285263 14.899548 6.978389 43 H 6.662318 5.963299 7.440879 14.668823 6.885026 44 H 3.260989 3.971266 4.037308 10.883398 4.124681 45 H 2.517589 4.194914 2.733182 9.121030 3.752295 46 H 5.641603 6.901935 3.005826 9.666987 6.636624 47 H 6.653675 7.874054 3.488677 10.589127 7.729248 48 H 6.076769 6.861519 4.187258 11.346020 6.940221 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.343327 1.553614 0.000000 14 C 4.761058 2.549636 1.563920 0.000000 15 C 5.837706 3.921441 2.560072 1.535510 0.000000 16 C 5.441798 2.968064 2.521598 1.506453 2.487534 17 C 7.221612 4.776796 4.811958 3.917096 4.683227 18 C 6.663260 4.354644 4.257652 3.669435 4.361086 19 C 10.315204 8.889647 8.891268 8.911444 9.281742 20 C 7.362895 5.316690 5.262481 4.932195 5.497649 21 C 8.340630 6.343263 6.497113 6.139479 6.788213 22 C 9.208080 7.413349 7.558617 7.335897 7.904340 23 C 9.201231 7.601015 7.589423 7.529646 7.946519 24 C 8.324184 6.770566 6.567226 6.589431 6.884578 25 C 7.361045 5.584409 5.318659 5.229601 5.573324 26 C 3.218373 2.512320 1.526227 2.537932 3.003786 27 C 3.600610 3.567556 2.532866 3.628747 3.681746 28 C 4.235076 4.702466 3.806352 4.778656 4.684899 29 C 4.542861 5.063884 4.350699 5.133396 5.126689 30 C 4.240441 4.383029 3.849030 4.427606 4.660237 31 C 3.582909 3.107643 2.563062 3.125155 3.626371 32 H 3.131151 4.459869 5.200836 6.633229 7.613030 33 H 1.080501 2.856329 3.534186 4.814509 5.836320 34 H 4.356149 2.649650 1.924396 2.494259 3.084375 35 H 4.877871 2.750863 2.166478 1.092249 2.154860 36 H 8.146898 5.735403 5.871136 4.953696 5.682711 37 H 8.587729 6.498001 6.789160 6.306174 7.066837 38 H 10.041398 8.269303 8.517143 8.266041 8.884201 39 H 8.569350 7.229381 6.909245 7.064213 7.223143 40 H 6.818785 5.111579 4.610375 4.606664 4.796497 41 H 3.901577 3.806900 2.724630 3.870512 3.832278 42 H 5.366696 6.108454 5.433540 6.185149 6.094694 43 H 4.898320 5.065950 4.698265 5.102186 5.373610 44 H 2.737851 1.090469 2.189995 2.810314 4.228609 45 H 3.309950 1.090367 2.180619 2.759936 4.196956 46 H 6.016512 4.218988 2.780240 2.168968 1.091976 47 H 6.795727 4.716195 3.511145 2.172068 1.092418 48 H 5.800527 4.242694 2.824625 2.173873 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431557 0.000000 18 C 2.226665 1.365995 0.000000 19 C 7.735863 6.614577 5.703152 0.000000 20 C 3.596648 2.537726 1.474785 4.228450 0.000000 21 C 4.717927 3.034005 2.503681 3.719929 1.400119 22 C 5.973724 4.411216 3.775653 2.453722 2.420914 23 C 6.317012 5.203399 4.267392 1.435768 2.792683 24 C 5.537939 4.940173 3.764900 2.454345 2.420879 25 C 4.155032 3.757694 2.486918 3.720887 1.399666 26 C 3.866730 6.244074 5.750195 10.263234 6.751790 27 C 4.882450 7.242609 6.557892 10.505753 7.368216 28 C 6.138142 8.536129 7.911860 11.842322 8.749859 29 C 6.585437 8.991412 8.552834 12.885907 9.541918 30 C 5.873806 8.213412 7.955796 12.697843 9.081062 31 C 4.527402 6.847762 6.598417 11.453971 7.747918 32 H 6.802490 8.008307 7.101343 8.864585 7.175107 33 H 5.699507 7.614684 7.192294 11.223305 8.044126 34 H 2.460537 4.203720 3.183434 7.075575 3.778324 35 H 2.119931 4.266525 4.328780 9.791054 5.698889 36 H 3.489990 1.079741 2.208589 6.611907 2.940039 37 H 4.824567 2.751563 2.729273 4.584935 2.160958 38 H 6.860956 5.076587 4.649030 2.674677 3.403854 39 H 6.179091 5.876991 4.633578 2.675790 3.403885 40 H 3.776722 4.024578 2.686377 4.594375 2.150606 41 H 4.904506 7.145989 6.287269 9.749266 6.910801 42 H 7.650689 10.059170 9.630738 13.904989 10.613967 43 H 6.517079 8.771542 8.654416 13.588319 9.854611 44 H 3.359618 5.100997 4.953494 9.787375 6.059927 45 H 2.577025 3.931166 3.506989 8.028336 4.420597 46 H 2.772062 4.806381 4.205207 8.596960 5.107098 47 H 2.697496 4.499120 4.417293 9.472040 5.613392 48 H 3.440269 5.715562 5.413879 10.254951 6.541165 21 22 23 24 25 21 C 0.000000 22 C 1.385586 0.000000 23 C 2.407697 1.399502 0.000000 24 C 2.788478 2.425850 1.398913 0.000000 25 C 2.413827 2.788713 2.407841 1.386194 0.000000 26 C 8.011530 9.048114 9.001617 7.904676 6.701374 27 C 8.686587 9.589319 9.343932 8.134388 7.057728 28 C 10.069745 10.972818 10.704967 9.475535 8.423189 29 C 10.824040 11.826683 11.685869 10.512248 9.378611 30 C 10.297785 11.400643 11.422334 10.343018 9.120101 31 C 8.940915 10.067948 10.149506 9.120632 7.865434 32 H 7.942286 8.372003 8.084493 7.324782 6.839165 33 H 9.050467 10.005240 10.057044 9.162371 8.116188 34 H 5.100668 5.985721 5.822100 4.708594 3.526260 35 H 6.794335 8.062337 8.386219 7.533908 6.161287 36 H 2.940371 4.260469 5.272771 5.282654 4.282852 37 H 1.084447 2.133386 3.385689 3.872682 3.401465 38 H 2.147133 1.083889 2.156952 3.407489 3.872575 39 H 3.872457 3.407625 2.156396 1.083987 2.147777 40 H 3.395103 3.872242 3.390958 2.142645 1.083545 41 H 8.247997 9.035946 8.658595 7.396092 6.421083 42 H 11.902124 12.893734 12.725045 11.531868 10.420103 43 H 11.024035 12.179014 12.284252 11.251585 9.996081 44 H 7.003598 8.154218 8.468805 7.710544 6.485955 45 H 5.346431 6.432589 6.722371 6.014951 4.840551 46 H 6.464178 7.452127 7.324913 6.166978 4.935394 47 H 6.815526 7.973994 8.120499 7.151024 5.834902 48 H 7.845725 8.948638 8.942530 7.830228 6.547668 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381062 1.390394 0.000000 31 C 1.394831 2.378992 2.720759 2.393895 1.384245 32 H 5.568863 5.505476 6.288550 7.057472 7.108146 33 H 3.042925 3.527358 3.902926 3.891934 3.447644 34 H 3.197034 3.608755 4.993257 5.876843 5.635301 35 H 2.757446 4.038849 4.997429 5.054217 4.098359 36 H 7.297719 8.317807 9.606203 10.030989 9.208464 37 H 8.312394 9.127894 10.496474 11.136313 10.485823 38 H 10.021437 10.607495 11.991860 12.815490 12.343627 39 H 8.129515 8.174731 9.463163 10.592985 10.565446 40 H 5.892529 6.133799 7.478085 8.483031 8.315890 41 H 2.145781 1.081630 2.146198 3.402922 3.867552 42 H 3.907851 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377688 2.162441 1.083413 44 H 2.749427 3.989160 4.924176 4.982696 4.054400 45 H 3.461312 4.470259 5.691030 6.121215 5.429597 46 H 3.331726 3.677042 4.769967 5.476132 5.249010 47 H 4.010734 4.742475 5.666679 5.990744 5.427421 48 H 2.668971 3.204873 3.956270 4.271575 3.877510 31 32 33 34 35 31 C 0.000000 32 H 6.411928 0.000000 33 H 2.987296 4.162026 0.000000 34 H 4.435282 5.003484 4.922417 0.000000 35 H 2.822892 7.125174 4.725496 3.495839 0.000000 36 H 7.845282 8.822072 8.545469 5.243745 5.211545 37 H 9.107064 8.409451 9.231351 5.633853 6.808034 38 H 10.996342 9.124614 10.842720 7.008089 8.929922 39 H 9.419327 7.362711 9.433950 4.991406 8.070995 40 H 7.118961 6.477207 7.534164 2.744586 5.621455 41 H 3.366897 5.163140 4.105537 3.168299 4.521388 42 H 3.386792 7.818094 4.654222 6.930120 6.061665 43 H 2.135446 7.901341 3.969543 6.556933 4.571074 44 H 2.817757 5.160168 2.702937 3.630735 2.565719 45 H 4.112274 4.600752 3.799629 2.536203 3.067793 46 H 4.259366 7.383246 6.171947 2.656125 3.061279 47 H 4.434522 8.582391 6.759722 3.898326 2.513943 48 H 3.078583 7.835233 5.638910 3.749885 2.474066 36 37 38 39 40 36 H 0.000000 37 H 2.331116 0.000000 38 H 4.724723 2.457770 0.000000 39 H 6.293828 4.956623 4.302221 0.000000 40 H 4.750022 4.297556 4.956112 2.472522 0.000000 41 H 8.221823 8.800743 10.076440 7.333679 5.451859 42 H 11.094819 12.219371 13.887047 11.571956 9.504997 43 H 9.717425 11.128234 13.090109 11.526639 9.233870 44 H 5.991862 7.012557 8.954059 8.230860 6.061903 45 H 4.837445 5.457774 7.248434 6.585438 4.542803 46 H 5.816912 6.900206 8.478403 6.389925 4.050545 47 H 5.390452 7.003328 8.906393 7.564686 5.167925 48 H 6.712879 8.126241 9.938738 8.092713 5.706595 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950549 2.519192 0.000000 44 H 4.471912 5.979578 4.534237 0.000000 45 H 4.539856 7.176389 6.085342 1.772343 0.000000 46 H 3.516261 6.436159 6.083831 4.762108 4.409196 47 H 4.910937 6.910393 6.008387 4.910370 4.851255 48 H 3.562556 5.172965 4.576250 4.425068 4.754846 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774332 1.771386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320319 0.0729961 0.0654979 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2406275031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1981765019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000591 -0.000232 0.000351 Rot= 1.000000 0.000000 -0.000015 -0.000017 Ang= 0.00 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 5.77D-15 for 3636. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2663 1726. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3636. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2367 81. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438270 A.U. after 11 cycles NFock= 11 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 0.000009309 0.000016333 0.000024098 2 9 0.000000682 0.000001830 0.000002136 3 9 -0.000002249 0.000000148 0.000000327 4 8 -0.000006006 -0.000007515 0.000002398 5 7 0.000012488 -0.000021956 -0.000020218 6 7 -0.000001326 0.000003224 0.000005513 7 7 -0.000000295 -0.000000046 0.000001444 8 7 0.000008634 0.000009487 0.000006076 9 7 -0.015242036 0.008880965 -0.013704400 10 6 0.000000981 -0.000000413 0.000001075 11 6 -0.000002999 0.000009812 0.000007792 12 6 0.000001912 0.000011928 0.000006940 13 6 -0.000000499 0.000021601 0.000004916 14 6 0.000001072 0.000026278 0.000004503 15 6 0.000010160 -0.000001363 0.000002227 16 6 0.000005460 -0.000031969 -0.000005164 17 6 -0.000015199 -0.000013496 -0.000004022 18 6 0.000014949 0.000009441 -0.000002370 19 6 0.014945312 -0.008711421 0.013434054 20 6 -0.000035896 0.000008088 -0.000028395 21 6 0.000043522 0.000004069 0.000072528 22 6 -0.000185895 0.000077795 0.000088267 23 6 0.000341268 -0.000202450 0.000309587 24 6 0.000047662 0.000007798 -0.000219355 25 6 0.000053955 -0.000060147 0.000015271 26 6 -0.000011116 -0.000021763 -0.000008909 27 6 0.000006632 0.000012552 0.000005090 28 6 0.000001356 0.000001833 0.000000162 29 6 -0.000001275 0.000000513 0.000000347 30 6 0.000002355 0.000005112 0.000002299 31 6 -0.000003449 -0.000004438 -0.000001685 32 1 0.000001834 -0.000002264 -0.000000800 33 1 0.000003482 -0.000004061 -0.000003362 34 1 0.000003506 0.000002037 -0.000004942 35 1 -0.000009336 -0.000011995 -0.000001753 36 1 -0.000002810 -0.000007754 -0.000000881 37 1 0.000008582 -0.000005590 0.000005465 38 1 0.000001481 0.000000634 -0.000007193 39 1 -0.000009665 -0.000004848 -0.000000574 40 1 0.000005595 -0.000004308 0.000004912 41 1 -0.000000520 -0.000000016 -0.000000586 42 1 -0.000000099 0.000002163 0.000000930 43 1 -0.000000804 0.000000402 0.000000555 44 1 -0.000000299 0.000000377 0.000003983 45 1 0.000003950 -0.000000891 0.000000607 46 1 -0.000001632 0.000000824 -0.000000291 47 1 -0.000001528 0.000001430 -0.000000106 48 1 -0.000001207 0.000002027 0.000001503 ------------------------------------------------------------------- Cartesian Forces: Max 0.015242036 RMS 0.002607551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022338288 RMS 0.001385749 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312180 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24702 -0.00002 0.00000 -0.00004 -0.00004 3.24698 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84017 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46164 -0.00001 0.00000 -0.00002 -0.00002 2.46162 R14 2.60714 -0.00001 0.00000 -0.00002 -0.00002 2.60712 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78694 -0.00003 0.00000 -0.00007 -0.00007 2.78687 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64584 0.00006 0.00000 0.00013 0.00013 2.64597 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61838 -0.00008 0.00000 -0.00017 -0.00017 2.61821 R36 2.04931 -0.00001 0.00000 -0.00001 -0.00001 2.04929 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64356 0.00016 0.00000 0.00035 0.00035 2.64391 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04760 0.00000 0.00000 -0.00001 -0.00001 2.04759 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86183 0.00000 0.00000 0.00001 0.00001 1.86184 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25689 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95816 -0.00001 0.00000 -0.00003 -0.00003 1.95813 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A17 1.85919 0.00000 0.00000 0.00000 0.00000 1.85919 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92947 A23 1.86903 0.00000 0.00000 0.00000 0.00000 1.86903 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A26 1.92726 0.00000 0.00000 0.00000 0.00000 1.92726 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92702 0.00001 0.00000 0.00001 0.00001 1.92703 A29 1.88466 0.00000 0.00000 0.00000 0.00000 1.88466 A30 1.91488 0.00000 0.00000 -0.00001 -0.00001 1.91488 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14501 -0.00001 0.00000 -0.00001 -0.00001 2.14499 A41 2.15350 0.00000 0.00000 0.00001 0.00001 2.15351 A42 1.92610 -0.00001 0.00000 -0.00002 -0.00002 1.92608 A43 2.10989 0.00000 0.00000 0.00001 0.00001 2.10990 A44 2.24698 0.00000 0.00000 0.00001 0.00001 2.24700 A45 1.99276 0.00002 0.00000 0.00004 0.00004 1.99280 A46 2.08176 -0.00001 0.00000 -0.00001 -0.00001 2.08174 A47 2.20862 -0.00001 0.00000 -0.00002 -0.00002 2.20860 A48 2.11358 -0.00002 0.00000 -0.00005 -0.00005 2.11353 A49 2.09062 -0.00002 0.00000 -0.00005 -0.00005 2.09057 A50 2.07898 0.00005 0.00000 0.00011 0.00011 2.07909 A51 2.10654 0.00001 0.00000 0.00001 0.00001 2.10655 A52 2.10012 0.00001 0.00000 0.00001 0.00001 2.10013 A53 2.07638 -0.00001 0.00000 -0.00003 -0.00003 2.07635 A54 2.08828 -0.00005 0.00000 -0.00011 -0.00011 2.08817 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09520 0.00002 0.00000 0.00006 0.00006 2.09525 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09351 -0.00002 0.00000 -0.00003 -0.00003 2.09347 A59 2.09776 0.00004 0.00000 0.00009 0.00009 2.09785 A60 2.08846 -0.00005 0.00000 -0.00011 -0.00011 2.08835 A61 2.09503 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10629 0.00001 0.00000 0.00001 0.00001 2.10631 A64 2.08504 0.00001 0.00000 0.00001 0.00001 2.08506 A65 2.09183 -0.00001 0.00000 -0.00002 -0.00002 2.09181 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14106 -0.00001 0.00000 -0.00002 -0.00002 3.14104 A85 3.14235 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D2 3.12702 0.00001 0.00000 0.00002 0.00002 3.12704 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D4 -3.11327 0.00001 0.00000 0.00001 0.00001 -3.11325 D5 1.25109 0.00000 0.00000 0.00000 0.00000 1.25109 D6 -0.86319 0.00000 0.00000 0.00000 0.00000 -0.86319 D7 -2.96352 0.00000 0.00000 0.00000 0.00000 -2.96352 D8 0.00551 0.00000 0.00000 0.00000 0.00000 0.00551 D9 3.08527 0.00001 0.00000 0.00001 0.00001 3.08528 D10 -0.00673 0.00000 0.00000 0.00000 0.00000 -0.00673 D11 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D12 -3.07980 -0.00001 0.00000 -0.00001 -0.00001 -3.07982 D13 0.06869 -0.00001 0.00000 -0.00002 -0.00002 0.06868 D14 -1.58836 -0.00001 0.00000 -0.00001 -0.00001 -1.58837 D15 2.55312 -0.00001 0.00000 -0.00001 -0.00001 2.55310 D16 0.50889 -0.00001 0.00000 -0.00001 -0.00001 0.50888 D17 1.47793 0.00000 0.00000 0.00000 0.00000 1.47793 D18 -0.66378 0.00000 0.00000 0.00000 0.00000 -0.66378 D19 -2.70801 0.00000 0.00000 0.00000 0.00000 -2.70800 D20 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D21 3.13195 0.00000 0.00000 0.00000 0.00000 3.13195 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D24 0.00466 0.00000 0.00000 0.00000 0.00000 0.00466 D25 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D26 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D27 -3.13510 -0.00001 0.00000 -0.00002 -0.00002 -3.13512 D28 0.01496 0.00000 0.00000 0.00000 0.00000 0.01496 D29 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D30 0.94553 0.00000 0.00000 0.00000 0.00000 0.94553 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09882 0.00000 0.00000 0.00000 0.00000 -1.09882 D33 3.07079 0.00000 0.00000 0.00000 0.00000 3.07079 D34 -1.08958 0.00000 0.00000 0.00000 0.00000 -1.08958 D35 1.02645 0.00000 0.00000 0.00000 0.00000 1.02645 D36 -1.11713 0.00000 0.00000 0.00000 0.00000 -1.11713 D37 1.00568 0.00000 0.00000 0.00001 0.00001 1.00568 D38 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D39 -1.03993 0.00000 0.00000 0.00000 0.00000 -1.03993 D40 1.09198 0.00000 0.00000 0.00000 0.00000 1.09199 D41 -3.12832 0.00000 0.00000 0.00000 0.00000 -3.12832 D42 3.12956 0.00000 0.00000 0.00000 0.00000 3.12956 D43 -1.02171 0.00000 0.00000 0.00000 0.00000 -1.02171 D44 1.04117 0.00000 0.00000 0.00000 0.00000 1.04117 D45 1.02521 0.00000 0.00000 0.00000 0.00000 1.02521 D46 -3.12607 0.00000 0.00000 0.00000 0.00000 -3.12607 D47 -1.06318 0.00000 0.00000 0.00000 0.00000 -1.06318 D48 -0.02899 -0.00001 0.00000 -0.00002 -0.00002 -0.02901 D49 -3.13855 0.00000 0.00000 -0.00001 -0.00001 -3.13856 D50 2.04372 -0.00001 0.00000 -0.00003 -0.00003 2.04369 D51 -1.06584 -0.00001 0.00000 -0.00001 -0.00001 -1.06586 D52 -2.13072 -0.00001 0.00000 -0.00003 -0.00003 -2.13075 D53 1.04290 -0.00001 0.00000 -0.00001 -0.00001 1.04289 D54 1.00565 0.00000 0.00000 0.00000 0.00000 1.00565 D55 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D56 -1.08952 0.00000 0.00000 0.00000 0.00000 -1.08951 D57 -1.13326 0.00000 0.00000 -0.00001 -0.00001 -1.13327 D58 0.96358 0.00000 0.00000 0.00000 0.00000 0.96358 D59 3.05476 0.00000 0.00000 0.00000 0.00000 3.05475 D60 3.08337 0.00000 0.00000 0.00000 0.00000 3.08338 D61 -1.10297 0.00000 0.00000 0.00000 0.00000 -1.10297 D62 0.98821 0.00000 0.00000 0.00000 0.00000 0.98821 D63 2.37364 -0.00002 0.00000 -0.00005 -0.00005 2.37359 D64 -0.78424 -0.00001 0.00000 -0.00002 -0.00002 -0.78427 D65 -1.76069 -0.00002 0.00000 -0.00005 -0.00005 -1.76074 D66 1.36461 -0.00001 0.00000 -0.00003 -0.00003 1.36459 D67 0.31383 -0.00002 0.00000 -0.00005 -0.00005 0.31378 D68 -2.84405 -0.00001 0.00000 -0.00003 -0.00003 -2.84408 D69 -0.01444 0.00000 0.00000 0.00000 0.00000 -0.01444 D70 3.13772 0.00000 0.00000 0.00000 0.00000 3.13772 D71 3.10471 -0.00001 0.00000 -0.00001 -0.00001 3.10470 D72 -0.02632 0.00000 0.00000 -0.00001 -0.00001 -0.02633 D73 2.84113 -0.00004 0.00000 -0.00008 -0.00008 2.84105 D74 -0.29864 -0.00004 0.00000 -0.00008 -0.00008 -0.29872 D75 -0.31151 -0.00004 0.00000 -0.00008 -0.00008 -0.31160 D76 2.83190 -0.00004 0.00000 -0.00008 -0.00008 2.83182 D77 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D78 -0.02847 0.00000 0.00000 0.00000 0.00000 -0.02847 D79 -0.01140 0.00000 0.00000 0.00000 0.00000 -0.01140 D80 3.11131 0.00000 0.00000 0.00000 0.00000 3.11131 D81 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D82 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D83 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D84 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D85 0.00714 0.00000 0.00000 0.00000 0.00000 0.00713 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11583 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 3.10842 D107 -3.13318 0.00000 0.00000 0.00000 0.00000 -3.13318 D108 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00208 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00397 0.00000 0.00000 0.00000 0.00000 0.00397 D112 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13988 0.00000 0.00000 0.00000 0.00000 3.13988 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D121 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00842 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022338 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032962 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.411959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993913 7.922141 6.673719 2 9 0 -2.010798 10.814218 2.838942 3 9 0 2.401061 9.472637 -0.008575 4 8 0 1.072466 8.392301 4.463299 5 7 0 1.122061 11.162707 5.087402 6 7 0 2.149352 10.896995 5.925614 7 7 0 2.716172 12.532301 4.469887 8 7 0 -0.510364 7.359956 6.486224 9 7 0 3.778806 4.298176 11.973658 10 6 0 3.076340 11.742910 5.516433 11 6 0 1.480560 12.132764 4.228045 12 6 0 -0.102934 10.394521 5.143617 13 6 0 -0.064985 9.168357 4.190306 14 6 0 -1.365514 8.318680 4.370673 15 6 0 -1.374912 7.103753 3.431707 16 6 0 -1.498361 7.858191 5.798855 17 6 0 -2.209897 7.232180 8.038119 18 6 0 -0.890551 7.007407 7.764717 19 6 0 2.999228 4.752787 11.272572 20 6 0 0.110654 6.431994 8.681980 21 6 0 -0.113612 6.390583 10.063471 22 6 0 0.827802 5.837826 10.916582 23 6 0 2.019275 5.323110 10.392589 24 6 0 2.259159 5.367240 9.014916 25 6 0 1.308287 5.918783 8.170561 26 6 0 0.058576 9.653472 2.748515 27 6 0 1.182234 9.326861 1.991502 28 6 0 1.305010 9.802468 0.696122 29 6 0 0.343609 10.604473 0.103844 30 6 0 -0.783103 10.936599 0.847759 31 6 0 -0.904126 10.460061 2.141744 32 1 0 4.044544 11.796785 5.993608 33 1 0 0.818757 12.512028 3.462762 34 1 0 0.912856 7.953518 5.317828 35 1 0 -2.220398 8.956603 4.135651 36 1 0 -2.758765 7.016861 8.942678 37 1 0 -1.022106 6.807974 10.483510 38 1 0 0.648653 5.811135 11.985222 39 1 0 3.183414 4.969192 8.612026 40 1 0 1.488174 5.949243 7.102493 41 1 0 1.956546 8.706900 2.422794 42 1 0 0.474592 10.959139 -0.911191 43 1 0 -1.567158 11.560843 0.436225 44 1 0 -0.941730 11.046441 4.897556 45 1 0 -0.211479 10.058957 6.175371 46 1 0 -0.494473 6.483239 3.611155 47 1 0 -2.270508 6.501069 3.599205 48 1 0 -1.367863 7.426628 2.388264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902667 0.000000 3 F 8.727132 5.419658 0.000000 4 O 4.652145 4.243905 4.788522 0.000000 5 N 5.473474 3.871928 5.519163 2.840266 0.000000 6 N 5.988539 5.180854 6.107925 3.093791 1.352231 7 N 7.662606 5.287347 5.432997 4.454370 2.190503 8 N 2.553277 5.242699 7.424434 2.768269 4.368344 9 N 9.332319 12.626217 13.124295 8.971713 10.079712 10 C 7.265367 5.823263 6.011310 4.043659 2.083244 11 C 6.612986 3.982180 5.086506 3.770006 1.344629 12 C 4.100200 3.021195 5.802150 2.419356 1.447025 13 C 4.037204 2.884654 4.878993 1.403774 2.488230 14 C 2.848324 2.998383 5.890375 2.440849 3.845805 15 C 3.715046 3.810940 5.630730 2.951981 5.044928 16 C 1.733826 4.214472 7.179009 2.945867 4.276985 17 C 1.718229 6.316809 9.540957 4.989902 5.937820 18 C 2.539911 6.325348 8.794097 4.082981 5.337147 19 C 8.192191 11.531151 12.243327 7.957681 9.103140 20 C 3.986475 7.605625 9.487740 4.750280 6.026904 21 C 4.704489 8.681111 10.829069 6.064288 7.004378 22 C 6.078795 9.903050 11.620931 6.944788 7.900651 23 C 6.761435 10.171103 11.204844 6.743357 7.940459 24 C 6.293131 9.276032 9.914525 5.592537 7.092658 25 C 4.976234 7.962900 8.984559 4.462926 6.085991 26 C 5.265209 2.374409 3.622358 2.357754 2.979795 27 C 6.429354 3.622959 2.346721 2.644849 3.599798 28 C 7.599213 4.075524 1.344141 4.029177 4.600768 29 C 7.842016 3.614967 2.350915 4.942649 5.074787 30 C 6.922172 2.342440 3.607685 4.794655 4.653531 31 C 5.598844 1.355078 4.064866 3.684041 3.643631 32 H 8.063207 6.898154 6.642959 4.771332 3.124768 33 H 6.775970 3.358287 4.877680 4.247068 2.133569 34 H 4.135490 4.782911 5.735245 0.973769 3.224244 35 H 2.847846 2.275109 6.228867 3.356895 4.116401 36 H 2.454180 7.227377 10.619773 6.052686 6.863818 37 H 4.432144 8.687170 11.353517 6.568125 7.258039 38 H 6.777661 10.759087 12.662096 7.963754 8.743189 39 H 7.115920 9.719705 9.757451 5.778038 7.418340 40 H 4.915818 7.354498 7.988426 3.620317 5.601324 41 H 6.572158 4.511517 2.587566 2.245936 3.718533 42 H 8.876078 4.501296 2.595320 5.985920 6.036868 43 H 7.360850 2.554860 4.506132 5.764078 5.387380 44 H 4.138534 2.331251 6.141761 3.360062 2.075763 45 H 3.543483 3.865194 6.738718 2.712461 2.044570 46 H 4.206773 4.653271 5.515710 2.612655 5.166227 47 H 3.463437 4.387334 6.608317 3.936863 5.954420 48 H 4.610282 3.477390 4.912818 3.345668 5.238640 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460832 6.421005 0.000000 9 N 9.098261 11.190915 7.608115 0.000000 10 C 1.319965 1.359455 5.745887 9.879943 0.000000 11 C 2.203667 1.320929 5.642947 11.254209 2.087688 12 C 2.436553 3.601579 3.343229 9.943982 3.473460 13 C 3.301935 4.373685 2.956335 9.953590 4.272570 14 C 4.628157 5.867248 2.475074 10.021670 5.724349 15 C 5.747059 6.876330 3.184832 10.363252 6.758808 16 C 4.749337 6.432398 1.302632 8.868505 6.008218 17 C 6.074257 8.067820 2.305020 7.743475 7.392556 18 C 5.268036 7.374877 1.379630 6.845290 6.573887 19 C 8.189233 10.338157 6.482569 1.142774 9.055435 20 C 5.629394 7.857747 2.463356 5.370630 6.857245 21 C 6.523083 8.775908 3.727438 4.814343 7.713543 22 C 7.228516 9.483766 4.871924 3.492328 8.311892 23 C 7.144156 9.356094 5.080108 2.578026 8.130689 24 C 6.335143 8.497309 4.246818 3.493762 7.318219 25 C 5.525376 7.708162 2.867310 4.815950 6.640095 26 C 4.001456 4.279438 4.422033 11.297016 4.597174 27 C 4.344868 4.332459 5.190002 11.474898 4.674405 28 C 5.409113 4.866690 6.541157 12.790611 5.489838 29 C 6.102400 5.329907 7.210474 13.873083 6.169276 30 C 5.863913 5.283086 6.682743 13.735549 6.110806 31 C 4.881835 4.777131 5.351654 12.512602 5.373856 32 H 2.099047 2.151112 6.377720 9.594829 1.080750 33 H 3.231789 2.148231 6.119782 12.192809 3.147346 34 H 3.249982 4.993616 1.934689 8.116358 4.368019 35 H 5.105272 6.104675 3.316427 10.914474 6.142108 36 H 6.946058 8.966653 3.347714 7.701813 8.253674 37 H 6.895843 9.105290 4.067538 5.618574 8.113119 38 H 8.052137 10.292180 5.829335 3.476641 9.106308 39 H 6.589760 8.635754 4.886593 3.479270 7.448316 40 H 5.128591 7.195502 2.522707 5.630388 6.213246 41 H 4.135631 4.404692 4.940786 10.675977 4.476817 42 H 7.039218 6.037840 8.285288 14.876343 6.978376 43 H 6.662322 5.963311 7.440884 14.643702 6.885036 44 H 3.260985 3.971262 4.037340 10.857889 4.124677 45 H 2.517580 4.194907 2.733234 9.095554 3.752286 46 H 5.641611 6.901943 3.005812 9.641933 6.636635 47 H 6.653684 7.874060 3.488649 10.563068 7.729258 48 H 6.076767 6.861515 4.187245 11.320564 6.940221 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.343328 1.553615 0.000000 14 C 4.761062 2.549641 1.563924 0.000000 15 C 5.837707 3.921443 2.560072 1.535510 0.000000 16 C 5.441818 2.968084 2.521613 1.506454 2.487530 17 C 7.221624 4.776802 4.811973 3.917094 4.683238 18 C 6.663295 4.354659 4.257661 3.669410 4.361062 19 C 10.314833 8.889132 8.890735 8.910824 9.281127 20 C 7.362945 5.316696 5.262477 4.932142 5.497593 21 C 8.340637 6.343233 6.497112 6.139444 6.788209 22 C 9.208087 7.413290 7.558591 7.335816 7.904294 23 C 9.201261 7.600966 7.589359 7.529522 7.946387 24 C 8.324222 6.770525 6.567115 6.589253 6.884343 25 C 7.361160 5.584458 5.318650 5.229519 5.573190 26 C 3.218374 2.512320 1.526226 2.537932 3.003782 27 C 3.600585 3.567545 2.532867 3.628760 3.681765 28 C 4.235042 4.702451 3.806351 4.778666 4.684920 29 C 4.542837 5.063871 4.350695 5.133398 5.126697 30 C 4.240438 4.383021 3.849025 4.427598 4.660229 31 C 3.582920 3.107643 2.563057 3.125142 3.626354 32 H 3.131152 4.459866 5.200843 6.633239 7.613041 33 H 1.080501 2.856330 3.534184 4.814510 5.836316 34 H 4.356146 2.649656 1.924399 2.494277 3.084386 35 H 4.877871 2.750865 2.166479 1.092249 2.154864 36 H 8.146908 5.735407 5.871152 4.953697 5.682728 37 H 8.587641 6.497897 6.789102 6.306104 7.066815 38 H 10.041357 8.269212 8.517096 8.265955 8.884159 39 H 8.569467 7.229395 6.909175 7.064057 7.222908 40 H 6.818976 5.111684 4.610404 4.606583 4.796334 41 H 3.901543 3.806888 2.724634 3.870534 3.832310 42 H 5.366667 6.108439 5.433536 6.185152 6.094705 43 H 4.898324 5.065945 4.698259 5.102172 5.373595 44 H 2.737852 1.090469 2.189996 2.810316 4.228610 45 H 3.309947 1.090367 2.180621 2.759944 4.196962 46 H 6.016514 4.218990 2.780240 2.168969 1.091976 47 H 6.795729 4.716201 3.511148 2.172070 1.092418 48 H 5.800519 4.242689 2.824618 2.173870 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431558 0.000000 18 C 2.226630 1.365996 0.000000 19 C 7.735207 6.613930 5.702521 0.000000 20 C 3.596578 2.537678 1.474748 4.227856 0.000000 21 C 4.717876 3.033933 2.503672 3.719419 1.400189 22 C 5.973612 4.411053 3.775567 2.453392 2.420906 23 C 6.316865 5.203266 4.267277 1.435252 2.792605 24 C 5.537765 4.940101 3.764813 2.454030 2.420873 25 C 4.154945 3.757682 2.486906 3.720390 1.399736 26 C 3.866738 6.244080 5.750199 10.262734 6.751788 27 C 4.882470 7.242638 6.557920 10.505327 7.368245 28 C 6.138158 8.536151 7.911884 11.841916 8.749886 29 C 6.585443 8.991411 8.552837 12.885458 9.541921 30 C 5.873802 8.213388 7.955779 12.697335 9.081040 31 C 4.527395 6.847736 6.598396 11.453435 7.747889 32 H 6.802518 8.008351 7.101418 8.864427 7.175222 33 H 5.699523 7.614685 7.192316 11.222897 8.044157 34 H 2.460578 4.203796 3.183500 7.075070 3.778370 35 H 2.119928 4.266497 4.328739 9.790415 5.698821 36 H 3.489997 1.079744 2.208598 6.611273 2.940000 37 H 4.824497 2.751498 2.729270 4.584489 2.161022 38 H 6.860848 5.076446 4.648965 2.674542 3.403868 39 H 6.178937 5.876929 4.633513 2.675680 3.403901 40 H 3.776631 4.024556 2.686370 4.593948 2.150671 41 H 4.904536 7.146042 6.287319 9.748886 6.910855 42 H 7.650695 10.059167 9.630742 13.904556 10.613973 43 H 6.517067 8.771501 8.654385 13.587786 9.854573 44 H 3.359630 5.100977 4.953486 9.786831 6.059909 45 H 2.577052 3.931179 3.507010 8.027799 4.420602 46 H 2.772060 4.806412 4.205200 8.596379 5.107061 47 H 2.697490 4.499128 4.417256 9.471387 5.613315 48 H 3.440263 5.715566 5.413855 10.254357 6.541113 21 22 23 24 25 21 C 0.000000 22 C 1.385496 0.000000 23 C 2.407701 1.399682 0.000000 24 C 2.788681 2.426225 1.399097 0.000000 25 C 2.414022 2.788915 2.407849 1.386107 0.000000 26 C 8.011534 9.048104 9.001568 7.904564 6.701363 27 C 8.686635 9.589371 9.343924 8.134293 7.057738 28 C 10.069791 10.972872 10.704966 9.475442 8.423199 29 C 10.824052 11.826693 11.685843 10.512143 9.378605 30 C 10.297759 11.400601 11.422275 10.342900 9.120078 31 C 8.940880 10.067890 10.149432 9.120510 7.865406 32 H 7.942359 8.372114 8.084628 7.324954 6.839382 33 H 9.050456 10.005223 10.057051 9.162378 8.116274 34 H 5.100739 5.985770 5.822062 4.708485 3.526273 35 H 6.794266 8.062215 8.386082 7.533737 6.161207 36 H 2.940278 4.260268 5.272637 5.282617 4.282856 37 H 1.084439 2.133283 3.385717 3.872878 3.401636 38 H 2.147076 1.083881 2.157140 3.407857 3.872769 39 H 3.872652 3.407993 2.156590 1.083979 2.147723 40 H 3.395275 3.872439 3.390994 2.142548 1.083539 41 H 8.248080 9.036044 8.658614 7.396011 6.421111 42 H 11.902138 12.893751 12.725026 11.531766 10.420099 43 H 11.023985 12.178942 12.284177 11.251461 9.996049 44 H 7.003533 8.154114 8.468733 7.710491 6.485986 45 H 5.346389 6.432506 6.722309 6.014922 4.840611 46 H 6.464211 7.452129 7.324798 6.166732 4.935255 47 H 6.815508 7.973921 8.120338 7.150761 5.834735 48 H 7.845721 8.948600 8.942410 7.829999 6.547544 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442890 2.786028 2.381062 1.390394 0.000000 31 C 1.394830 2.378993 2.720759 2.393894 1.384245 32 H 5.568874 5.505470 6.288538 7.057468 7.108155 33 H 3.042920 3.527323 3.902878 3.891897 3.447633 34 H 3.197031 3.608750 4.993252 5.876838 5.635297 35 H 2.757444 4.038857 4.997435 5.054214 4.098346 36 H 7.297725 8.317837 9.606226 10.030986 9.208437 37 H 8.312333 9.127875 10.496449 11.136249 10.485723 38 H 10.021402 10.607520 11.991886 12.815470 12.343557 39 H 8.129444 8.174677 9.463113 10.592924 10.565370 40 H 5.892553 6.133851 7.478134 8.483058 8.315895 41 H 2.145782 1.081630 2.146198 3.402922 3.867553 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377688 2.162441 1.083413 44 H 2.749427 3.989151 4.924161 4.982681 4.054391 45 H 3.461313 4.470252 5.691019 6.121205 5.429591 46 H 3.331725 3.677065 4.769994 5.476146 5.249008 47 H 4.010730 4.742493 5.666697 5.990749 5.427408 48 H 2.668960 3.204887 3.956288 4.271582 3.877499 31 32 33 34 35 31 C 0.000000 32 H 6.411944 0.000000 33 H 2.987304 4.162026 0.000000 34 H 4.435278 5.003483 4.922411 0.000000 35 H 2.822875 7.125177 4.725493 3.495856 0.000000 36 H 7.845255 8.822115 8.545467 5.243822 5.211520 37 H 9.106960 8.409423 9.231247 5.633882 6.807924 38 H 10.996258 9.124665 10.842658 7.008121 8.929792 39 H 9.419245 7.362994 9.434029 4.991330 8.070847 40 H 7.118961 6.477530 7.534315 2.744656 5.621376 41 H 3.366898 5.163123 4.105496 3.168295 4.521404 42 H 3.386791 7.818085 4.654179 6.930116 6.061662 43 H 2.135446 7.901353 3.969543 6.556929 4.571055 44 H 2.817758 5.160162 2.702941 3.630742 2.565719 45 H 4.112273 4.600741 3.799630 2.536214 3.067800 46 H 4.259354 7.383261 6.171944 2.656131 3.061281 47 H 4.434502 8.582404 6.759719 3.898344 2.513948 48 H 3.078561 7.835237 5.638896 3.749885 2.474067 36 37 38 39 40 36 H 0.000000 37 H 2.331048 0.000000 38 H 4.724547 2.457694 0.000000 39 H 6.293789 4.956811 4.302596 0.000000 40 H 4.750008 4.297697 4.956300 2.472455 0.000000 41 H 8.221878 8.800763 10.076511 7.333639 5.451938 42 H 11.094814 12.219308 13.887034 11.571899 9.505026 43 H 9.717378 11.128108 13.090007 11.526557 9.233863 44 H 5.991840 7.012414 8.953924 8.230860 6.061980 45 H 4.837459 5.457662 7.248323 6.585461 4.542920 46 H 5.816950 6.900226 8.478411 6.389672 4.050368 47 H 5.390467 7.003310 8.906334 7.564410 5.167710 48 H 6.712888 8.126210 9.938700 8.092486 5.706449 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950549 2.519191 0.000000 44 H 4.471901 5.979560 4.534230 0.000000 45 H 4.539848 7.176376 6.085336 1.772343 0.000000 46 H 3.516300 6.436178 6.083823 4.762109 4.409200 47 H 4.910969 6.910401 6.008366 4.910374 4.851267 48 H 3.562581 5.172976 4.576234 4.425063 4.754846 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774332 1.771385 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321785 0.0730479 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 3127.1202491942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0777881169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000486 0.000267 -0.000399 Rot= 1.000000 -0.000002 0.000016 0.000015 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3636. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3649 3544. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3636. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3654 3504. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390316 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000040726 -0.000021635 2 9 0.000001257 0.000003370 -0.000000034 3 9 0.000000787 -0.000000580 -0.000002017 4 8 -0.000001325 -0.000000321 -0.000007731 5 7 0.000014542 -0.000019424 -0.000020390 6 7 -0.000002218 0.000004649 0.000003717 7 7 0.000003177 0.000001560 0.000001571 8 7 -0.000004249 0.000025311 0.000004248 9 7 0.029604316 -0.017255933 0.026610023 10 6 0.000001154 0.000000453 0.000000134 11 6 -0.000004170 0.000006551 0.000009941 12 6 -0.000000850 0.000008811 0.000007341 13 6 -0.000005357 0.000015068 0.000006569 14 6 0.000001744 0.000021327 0.000008158 15 6 0.000011417 0.000004285 -0.000000611 16 6 -0.000031153 -0.000017275 -0.000017364 17 6 0.000013310 -0.000024986 -0.000008913 18 6 -0.000022473 0.000008367 0.000010970 19 6 -0.029026139 0.016915640 -0.026094085 20 6 0.000060707 -0.000039097 0.000053094 21 6 -0.000044843 0.000074211 -0.000130826 22 6 0.000362534 -0.000158302 -0.000173665 23 6 -0.000665798 0.000386887 -0.000604803 24 6 -0.000085884 -0.000003654 0.000424672 25 6 -0.000142034 0.000034204 -0.000041877 26 6 -0.000008555 -0.000020555 -0.000006447 27 6 0.000005919 0.000013599 0.000003954 28 6 -0.000002029 0.000002693 0.000001663 29 6 -0.000000121 0.000000212 -0.000000277 30 6 0.000001362 0.000005354 0.000002477 31 6 -0.000003700 -0.000004528 -0.000001138 32 1 0.000002037 -0.000002182 -0.000000816 33 1 0.000003256 -0.000004231 -0.000003320 34 1 -0.000006363 -0.000006271 0.000008729 35 1 -0.000008916 -0.000012271 -0.000003150 36 1 0.000003084 -0.000009047 -0.000004535 37 1 -0.000016708 0.000009232 -0.000012590 38 1 0.000000610 -0.000001526 0.000012626 39 1 0.000009091 -0.000011716 -0.000004853 40 1 -0.000014556 0.000006732 -0.000012784 41 1 -0.000001120 -0.000000162 0.000000191 42 1 -0.000000072 0.000002154 0.000000706 43 1 -0.000000824 0.000000498 0.000000431 44 1 -0.000000147 0.000000611 0.000003994 45 1 0.000003059 -0.000003295 -0.000000598 46 1 -0.000001445 0.000000547 0.000000138 47 1 -0.000001699 0.000002112 0.000001169 48 1 -0.000000808 0.000000191 -0.000002055 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604316 RMS 0.005064331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043385213 RMS 0.002691373 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312148 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27644 R2 3.24698 0.00004 0.00000 0.00004 0.00004 3.24703 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84017 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46162 0.00002 0.00000 0.00002 0.00002 2.46164 R14 2.60712 0.00001 0.00000 0.00001 0.00001 2.60714 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 -0.00001 0.00000 -0.00001 -0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78687 0.00006 0.00000 0.00007 0.00007 2.78694 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64597 -0.00012 0.00000 -0.00013 -0.00013 2.64584 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61821 0.00015 0.00000 0.00017 0.00017 2.61838 R36 2.04929 0.00001 0.00000 0.00002 0.00002 2.04931 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64391 -0.00030 0.00000 -0.00035 -0.00035 2.64356 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04759 0.00001 0.00000 0.00001 0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86184 -0.00001 0.00000 -0.00001 -0.00001 1.86184 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25689 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95813 0.00002 0.00000 0.00003 0.00003 1.95816 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A17 1.85919 0.00000 0.00000 0.00000 0.00000 1.85919 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92947 -0.00001 0.00000 -0.00001 -0.00001 1.92946 A23 1.86903 0.00000 0.00000 0.00000 0.00000 1.86903 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90793 0.00000 0.00000 0.00000 0.00000 1.90792 A26 1.92726 0.00001 0.00000 0.00001 0.00001 1.92727 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92703 -0.00001 0.00000 -0.00002 -0.00002 1.92701 A29 1.88466 0.00001 0.00000 0.00001 0.00001 1.88467 A30 1.91488 0.00001 0.00000 0.00001 0.00001 1.91489 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14499 0.00001 0.00000 0.00002 0.00002 2.14501 A41 2.15351 -0.00001 0.00000 -0.00001 -0.00001 2.15350 A42 1.92608 0.00002 0.00000 0.00002 0.00002 1.92610 A43 2.10990 0.00000 0.00000 -0.00001 -0.00001 2.10989 A44 2.24700 -0.00001 0.00000 -0.00001 -0.00001 2.24698 A45 1.99280 -0.00003 0.00000 -0.00003 -0.00003 1.99276 A46 2.08174 0.00001 0.00000 0.00001 0.00001 2.08175 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20862 A48 2.11353 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09057 0.00004 0.00000 0.00005 0.00005 2.09062 A50 2.07909 -0.00009 0.00000 -0.00010 -0.00010 2.07899 A51 2.10655 -0.00001 0.00000 -0.00001 -0.00001 2.10654 A52 2.10013 -0.00001 0.00000 -0.00002 -0.00002 2.10012 A53 2.07635 0.00003 0.00000 0.00003 0.00003 2.07638 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09347 0.00003 0.00000 0.00003 0.00003 2.09350 A59 2.09785 -0.00007 0.00000 -0.00008 -0.00008 2.09776 A60 2.08835 0.00009 0.00000 0.00011 0.00011 2.08846 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10631 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A64 2.08506 -0.00001 0.00000 -0.00001 -0.00001 2.08504 A65 2.09181 0.00002 0.00000 0.00003 0.00003 2.09183 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14104 0.00002 0.00000 0.00002 0.00002 3.14106 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14235 D1 0.00029 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.12704 0.00001 0.00000 0.00001 0.00001 3.12705 D3 0.00793 0.00000 0.00000 0.00000 0.00000 0.00794 D4 -3.11325 0.00001 0.00000 0.00001 0.00001 -3.11325 D5 1.25109 0.00000 0.00000 0.00000 0.00000 1.25109 D6 -0.86319 0.00000 0.00000 0.00001 0.00001 -0.86319 D7 -2.96352 0.00000 0.00000 0.00000 0.00000 -2.96352 D8 0.00551 0.00000 0.00000 0.00000 0.00000 0.00551 D9 3.08528 0.00000 0.00000 0.00001 0.00001 3.08529 D10 -0.00673 0.00000 0.00000 0.00000 0.00000 -0.00673 D11 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D12 -3.07982 -0.00001 0.00000 -0.00001 -0.00001 -3.07982 D13 0.06868 -0.00001 0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 -1.09881 D33 3.07079 0.00000 0.00000 0.00000 0.00000 3.07080 D34 -1.08958 0.00000 0.00000 0.00000 0.00000 -1.08958 D35 1.02645 0.00000 0.00000 0.00000 0.00000 1.02646 D36 -1.11713 0.00000 0.00000 0.00000 0.00000 -1.11713 D37 1.00568 0.00000 0.00000 0.00000 0.00000 1.00568 D38 3.12171 0.00000 0.00000 0.00000 0.00000 3.12171 D39 -1.03993 0.00000 0.00000 0.00000 0.00000 -1.03993 D40 1.09199 0.00000 0.00000 0.00000 0.00000 1.09198 D41 -3.12832 0.00000 0.00000 0.00000 0.00000 -3.12832 D42 3.12956 0.00000 0.00000 0.00000 0.00000 3.12956 D43 -1.02171 0.00000 0.00000 0.00000 0.00000 -1.02171 D44 1.04117 0.00000 0.00000 0.00000 0.00000 1.04117 D45 1.02521 0.00000 0.00000 0.00000 0.00000 1.02521 D46 -3.12607 0.00000 0.00000 0.00000 0.00000 -3.12607 D47 -1.06318 0.00000 0.00000 0.00000 0.00000 -1.06318 D48 -0.02901 -0.00001 0.00000 -0.00001 -0.00001 -0.02902 D49 -3.13856 -0.00001 0.00000 -0.00001 -0.00001 -3.13856 D50 2.04369 -0.00001 0.00000 -0.00001 -0.00001 2.04368 D51 -1.06586 0.00000 0.00000 -0.00001 -0.00001 -1.06586 D52 -2.13075 -0.00001 0.00000 -0.00001 -0.00001 -2.13076 D53 1.04289 0.00000 0.00000 0.00000 0.00000 1.04289 D54 1.00565 -0.00001 0.00000 -0.00001 -0.00001 1.00565 D55 3.10249 -0.00001 0.00000 -0.00001 -0.00001 3.10249 D56 -1.08951 -0.00001 0.00000 -0.00001 -0.00001 -1.08952 D57 -1.13327 0.00001 0.00000 0.00001 0.00001 -1.13326 D58 0.96358 0.00001 0.00000 0.00001 0.00001 0.96358 D59 3.05475 0.00001 0.00000 0.00001 0.00001 3.05476 D60 3.08338 0.00000 0.00000 0.00000 0.00000 3.08338 D61 -1.10297 0.00000 0.00000 0.00000 0.00000 -1.10297 D62 0.98821 0.00000 0.00000 0.00000 0.00000 0.98821 D63 2.37359 -0.00002 0.00000 -0.00002 -0.00002 2.37357 D64 -0.78427 -0.00001 0.00000 -0.00001 -0.00001 -0.78427 D65 -1.76074 -0.00002 0.00000 -0.00003 -0.00003 -1.76077 D66 1.36459 -0.00001 0.00000 -0.00001 -0.00001 1.36457 D67 0.31378 -0.00002 0.00000 -0.00002 -0.00002 0.31376 D68 -2.84408 -0.00001 0.00000 -0.00001 -0.00001 -2.84408 D69 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0.00000 0.00000 -3.11583 D88 0.01617 0.00000 0.00000 0.00000 0.00000 0.01617 D89 3.13862 0.00000 0.00000 -0.00001 -0.00001 3.13861 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D92 -3.13120 0.00000 0.00000 0.00000 0.00000 -3.13120 D93 3.14103 0.00001 0.00000 0.00001 0.00001 3.14103 D94 0.00223 0.00001 0.00000 0.00001 0.00001 0.00224 D95 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D96 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13878 0.00000 0.00000 0.00000 0.00000 3.13878 D100 0.00356 0.00000 0.00000 0.00000 0.00000 0.00356 D101 -3.10961 0.00001 0.00000 0.00001 0.00001 -3.10960 D102 0.02601 0.00000 0.00000 0.00001 0.00001 0.02601 D103 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D104 3.13728 0.00000 0.00000 0.00000 0.00000 3.13727 D105 -0.02268 0.00000 0.00000 0.00000 0.00000 -0.02269 D106 3.10842 -0.00001 0.00000 -0.00001 -0.00001 3.10841 D107 -3.13318 0.00000 0.00000 0.00000 0.00000 -3.13317 D108 -0.00208 0.00000 0.00000 0.00000 0.00000 -0.00207 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00397 0.00000 0.00000 0.00000 0.00000 0.00397 D112 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13988 0.00000 0.00000 0.00000 0.00000 3.13987 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D121 3.13223 0.00000 0.00000 0.00000 0.00000 3.13223 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032980 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.069857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994488 7.922622 6.673102 2 9 0 -2.010874 10.814588 2.838330 3 9 0 2.401213 9.472725 -0.008704 4 8 0 1.072060 8.392459 4.463017 5 7 0 1.121794 11.162866 5.087113 6 7 0 2.148983 10.897092 5.925430 7 7 0 2.716058 12.532354 4.469753 8 7 0 -0.510974 7.360248 6.485777 9 7 0 3.796258 4.287524 11.990071 10 6 0 3.076068 11.742943 5.516338 11 6 0 1.480444 12.132896 4.227789 12 6 0 -0.103262 10.394766 5.143212 13 6 0 -0.065306 9.168596 4.189910 14 6 0 -1.365906 8.319010 4.370156 15 6 0 -1.375299 7.104081 3.431194 16 6 0 -1.498898 7.858547 5.798332 17 6 0 -2.210583 7.232615 8.037570 18 6 0 -0.891237 7.007737 7.764267 19 6 0 2.998667 4.752683 11.272728 20 6 0 0.109909 6.432258 8.681612 21 6 0 -0.114330 6.390907 10.063039 22 6 0 0.827122 5.838053 10.916192 23 6 0 2.018429 5.323254 10.392380 24 6 0 2.258274 5.367312 9.014885 25 6 0 1.307472 5.918917 8.170349 26 6 0 0.058435 9.653703 2.748130 27 6 0 1.182154 9.327023 1.991239 28 6 0 1.305104 9.802626 0.695873 29 6 0 0.343820 10.604694 0.103491 30 6 0 -0.782951 10.936891 0.847283 31 6 0 -0.904148 10.460357 2.141254 32 1 0 4.044228 11.796757 5.993612 33 1 0 0.818743 12.512199 3.462437 34 1 0 0.912326 7.953688 5.317537 35 1 0 -2.220729 8.956984 4.135054 36 1 0 -2.759519 7.017346 8.942097 37 1 0 -1.022792 6.808397 10.483067 38 1 0 0.647952 5.811428 11.984838 39 1 0 3.182515 4.969152 8.612054 40 1 0 1.487432 5.949290 7.102285 41 1 0 1.956380 8.707012 2.422615 42 1 0 0.474939 10.959355 -0.911528 43 1 0 -1.566921 11.561187 0.435665 44 1 0 -0.941989 11.046743 4.897067 45 1 0 -0.211932 10.059211 6.174955 46 1 0 -0.494916 6.483510 3.610723 47 1 0 -2.270950 6.501456 3.598617 48 1 0 -1.368137 7.426947 2.387748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902697 0.000000 3 F 8.727138 5.419659 0.000000 4 O 4.652100 4.243913 4.788519 0.000000 5 N 5.473419 3.871941 5.519135 2.840268 0.000000 6 N 5.988470 5.180869 6.107896 3.093800 1.352231 7 N 7.662552 5.287357 5.432959 4.454381 2.190505 8 N 2.553272 5.242713 7.424398 2.768215 4.368305 9 N 9.359398 12.652261 13.145458 8.996015 10.103163 10 C 7.265301 5.823276 6.011274 4.043672 2.083245 11 C 6.612939 3.982189 5.086473 3.770010 1.344629 12 C 4.100151 3.021210 5.802137 2.419355 1.447027 13 C 4.037177 2.884665 4.878993 1.403773 2.488230 14 C 2.848325 2.998397 5.890388 2.440839 3.845802 15 C 3.715070 3.810946 5.630757 2.951973 5.044926 16 C 1.733815 4.214488 7.179005 2.945837 4.276959 17 C 1.718252 6.316844 9.540927 4.989831 5.937744 18 C 2.539945 6.325390 8.794060 4.082921 5.337091 19 C 8.192861 11.531750 12.243630 7.958137 9.103566 20 C 3.986550 7.605688 9.487683 4.750228 6.026855 21 C 4.704586 8.681143 10.828923 6.064155 7.004243 22 C 6.078975 9.903129 11.620756 6.944671 7.900545 23 C 6.761588 10.171219 11.204785 6.743366 7.940458 24 C 6.293255 9.276221 9.914637 5.592685 7.092772 25 C 4.976288 7.963004 8.984584 4.462974 6.086034 26 C 5.265205 2.374411 3.622361 2.357755 2.979789 27 C 6.429348 3.622960 2.346723 2.644847 3.599778 28 C 7.599221 4.075524 1.344143 4.029175 4.600745 29 C 7.842040 3.614966 2.350916 4.942649 5.074770 30 C 6.922201 2.342438 3.607686 4.794656 4.653523 31 C 5.598862 1.355077 4.064868 3.684044 3.643631 32 H 8.063135 6.898168 6.642923 4.771347 3.124769 33 H 6.775936 3.358292 4.877647 4.247068 2.133568 34 H 4.135422 4.782919 5.735251 0.973776 3.224251 35 H 2.847858 2.275132 6.228890 3.356890 4.116405 36 H 2.454196 7.227413 10.619741 6.052611 6.863733 37 H 4.432258 8.687225 11.353401 6.568003 7.257889 38 H 6.777835 10.759162 12.661915 7.963629 8.743055 39 H 7.116030 9.719892 9.757565 5.778197 7.418482 40 H 4.915877 7.354630 7.988477 3.620406 5.601426 41 H 6.572138 4.511518 2.587568 2.245931 3.718508 42 H 8.876107 4.501295 2.595320 5.985920 6.036848 43 H 7.360891 2.554858 4.506132 5.764080 5.387376 44 H 4.138500 2.331268 6.141753 3.360062 2.075765 45 H 3.543413 3.865211 6.738705 2.712458 2.044573 46 H 4.206788 4.653273 5.515725 2.612643 5.166222 47 H 3.463478 4.387344 6.608352 3.936851 5.954416 48 H 4.610311 3.477390 4.912860 3.345671 5.238646 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460787 6.420963 0.000000 9 N 9.120294 11.211567 7.634863 0.000000 10 C 1.319965 1.359454 5.745842 9.900059 0.000000 11 C 2.203665 1.320930 5.642909 11.276785 2.087687 12 C 2.436556 3.601583 3.343203 9.969160 3.473463 13 C 3.301939 4.373690 2.956307 9.978931 4.272576 14 C 4.628156 5.867250 2.475073 10.048080 5.724350 15 C 5.747061 6.876334 3.184832 10.389050 6.758812 16 C 4.749310 6.432375 1.302642 8.895421 6.008192 17 C 6.074154 8.067735 2.305000 7.770326 7.392452 18 C 5.267954 7.374808 1.379638 6.872378 6.573802 19 C 8.189585 10.338453 6.483199 1.169233 9.055703 20 C 5.629307 7.857668 2.463403 5.397680 6.857145 21 C 6.522889 8.775722 3.727432 4.840493 7.713327 22 C 7.228339 9.483581 4.871976 3.517545 8.311673 23 C 7.144113 9.356031 5.080233 2.605001 8.130609 24 C 6.335230 8.497388 4.246989 3.518958 7.318285 25 C 5.525398 7.708182 2.867397 4.842084 6.640104 26 C 4.001454 4.279436 4.422009 11.321690 4.597174 27 C 4.344851 4.332441 5.189967 11.498119 4.674388 28 C 5.409091 4.866661 6.541127 12.813318 5.489812 29 C 6.102383 5.329881 7.210456 13.896645 6.169255 30 C 5.863906 5.283073 6.682736 13.760267 6.110796 31 C 4.881837 4.777130 5.351648 12.537818 5.373857 32 H 2.099048 2.151112 6.377672 9.612887 1.080750 33 H 3.231787 2.148231 6.119749 12.216031 3.147345 34 H 3.249997 4.993633 1.934616 8.141286 4.368038 35 H 5.105277 6.104684 3.316433 10.941174 6.142115 36 H 6.945941 8.966556 3.347693 7.727890 8.253555 37 H 6.895624 9.105088 4.067533 5.643502 8.112878 38 H 8.051925 10.291958 5.829376 3.497734 9.106048 39 H 6.589887 8.635871 4.886743 3.500328 7.448425 40 H 5.128681 7.195587 2.522798 5.655316 6.213325 41 H 4.135609 4.404671 4.940738 10.698282 4.476796 42 H 7.039197 6.037809 8.285271 14.899521 6.978349 43 H 6.662318 5.963300 7.440885 14.668816 6.885029 44 H 3.260986 3.971265 4.037328 10.883415 4.124678 45 H 2.517583 4.194911 2.733210 9.121049 3.752289 46 H 5.641611 6.901942 3.005806 9.666955 6.636636 47 H 6.653681 7.874062 3.488658 10.589098 7.729259 48 H 6.076778 6.861528 4.187245 11.345993 6.940234 11 12 13 14 15 11 C 0.000000 12 C 2.523335 0.000000 13 C 3.343329 1.553614 0.000000 14 C 4.761061 2.549637 1.563920 0.000000 15 C 5.837706 3.921440 2.560070 1.535510 0.000000 16 C 5.441796 2.968061 2.521594 1.506453 2.487537 17 C 7.221555 4.776747 4.811936 3.917098 4.683259 18 C 6.663243 4.354630 4.257641 3.669433 4.361092 19 C 10.315217 8.889659 8.891262 8.911435 9.281719 20 C 7.362892 5.316690 5.262475 4.932192 5.497643 21 C 8.340496 6.343162 6.497046 6.139457 6.788227 22 C 9.207964 7.413268 7.558559 7.335877 7.904345 23 C 9.201241 7.601024 7.589417 7.529638 7.946498 24 C 8.324327 6.770672 6.567280 6.589439 6.884535 25 C 7.361197 5.584528 5.318725 5.229614 5.573281 26 C 3.218368 2.512316 1.526227 2.537937 3.003789 27 C 3.600563 3.567534 2.532866 3.628767 3.681781 28 C 4.235013 4.702441 3.806351 4.778679 4.684943 29 C 4.542813 5.063865 4.350698 5.133414 5.126721 30 C 4.240425 4.383021 3.849030 4.427614 4.660247 31 C 3.582917 3.107647 2.563062 3.125154 3.626364 32 H 3.131151 4.459869 5.200850 6.633241 7.613046 33 H 1.080501 2.856330 3.534181 4.814507 5.836312 34 H 4.356155 2.649655 1.924399 2.494260 3.084372 35 H 4.877878 2.750866 2.166481 1.092249 2.154860 36 H 8.146830 5.735347 5.871112 4.953699 5.682749 37 H 8.587489 6.497817 6.789046 6.306136 7.066866 38 H 10.041205 8.269169 8.517055 8.266013 8.884217 39 H 8.569600 7.229556 6.909344 7.064232 7.223081 40 H 6.819073 5.111803 4.610516 4.606695 4.796423 41 H 3.901519 3.806873 2.724629 3.870536 3.832324 42 H 5.366640 6.108433 5.433539 6.185169 6.094732 43 H 4.898315 5.065948 4.698264 5.102190 5.373612 44 H 2.737853 1.090469 2.189995 2.810315 4.228608 45 H 3.309949 1.090367 2.180619 2.759938 4.196956 46 H 6.016509 4.218985 2.780236 2.168968 1.091976 47 H 6.795728 4.716196 3.511144 2.172068 1.092418 48 H 5.800527 4.242692 2.824623 2.173873 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431557 0.000000 18 C 2.226664 1.365994 0.000000 19 C 7.735858 6.614574 5.703149 0.000000 20 C 3.596646 2.537725 1.474785 4.228448 0.000000 21 C 4.717915 3.034020 2.503680 3.719929 1.400119 22 C 5.973713 4.411227 3.775651 2.453722 2.420913 23 C 6.317007 5.203396 4.267389 1.435768 2.792680 24 C 5.537942 4.940160 3.764897 2.454344 2.420878 25 C 4.155038 3.757678 2.486916 3.720886 1.399666 26 C 3.866731 6.244060 5.750187 10.263222 6.751783 27 C 4.882461 7.242605 6.557888 10.505729 7.368207 28 C 6.138156 8.536131 7.911859 11.842295 8.749852 29 C 6.585449 8.991412 8.552833 12.885887 9.541912 30 C 5.873812 8.213404 7.955793 12.697833 9.081059 31 C 4.527401 6.847746 6.598411 11.453965 7.747914 32 H 6.802491 8.008235 7.101320 8.864606 7.175100 33 H 5.699503 7.614635 7.192279 11.223315 8.044123 34 H 2.460532 4.203699 3.183418 7.075560 3.778310 35 H 2.119929 4.266519 4.328777 9.791049 5.698887 36 H 3.489992 1.079741 2.208587 6.611902 2.940034 37 H 4.824544 2.751593 2.729270 4.584938 2.160956 38 H 6.860941 5.076605 4.649029 2.674677 3.403854 39 H 6.179099 5.876973 4.633576 2.675789 3.403884 40 H 3.776735 4.024550 2.686372 4.594377 2.150605 41 H 4.904519 7.145988 6.287265 9.749235 6.910789 42 H 7.650703 10.059173 9.630739 13.904965 10.613962 43 H 6.517083 8.771533 8.654413 13.588313 9.854609 44 H 3.359616 5.100947 4.953482 9.787390 6.059929 45 H 2.577023 3.931105 3.506973 8.028354 4.420599 46 H 2.772065 4.806417 4.205213 8.596930 5.107089 47 H 2.697500 4.499171 4.417303 9.472014 5.613387 48 H 3.440270 5.715590 5.413883 10.254927 6.541158 21 22 23 24 25 21 C 0.000000 22 C 1.385586 0.000000 23 C 2.407698 1.399502 0.000000 24 C 2.788480 2.425852 1.398913 0.000000 25 C 2.413829 2.788714 2.407840 1.386194 0.000000 26 C 8.011465 9.048055 9.001606 7.904723 6.701431 27 C 8.686518 9.589251 9.343912 8.134430 7.057783 28 C 10.069678 10.972749 10.704946 9.475574 8.423241 29 C 10.823977 11.826619 11.685852 10.512290 9.378663 30 C 10.297726 11.400587 11.422325 10.343064 9.120155 31 C 8.940856 10.067895 10.149500 9.120680 7.865489 32 H 7.942106 8.371840 8.084508 7.324990 6.839372 33 H 9.050347 10.005136 10.057051 9.162496 8.116320 34 H 5.100597 5.985658 5.822085 4.708641 3.526325 35 H 6.794312 8.062317 8.386214 7.533921 6.161304 36 H 2.940402 4.260490 5.272765 5.282628 4.282821 37 H 1.084447 2.133389 3.385691 3.872683 3.401466 38 H 2.147133 1.083889 2.156952 3.407490 3.872576 39 H 3.872458 3.407626 2.156397 1.083987 2.147777 40 H 3.395104 3.872243 3.390959 2.142647 1.083545 41 H 8.247925 9.035873 8.658570 7.396132 6.421137 42 H 11.902061 12.893669 12.725028 11.531908 10.420154 43 H 11.023980 12.178963 12.284246 11.251632 9.996133 44 H 7.003505 8.154144 8.468817 7.710644 6.486065 45 H 5.346323 6.432506 6.722386 6.015067 4.840683 46 H 6.464194 7.452132 7.324887 6.166922 4.935338 47 H 6.815569 7.974023 8.120477 7.150951 5.834826 48 H 7.845731 8.948636 8.942510 7.830191 6.547634 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381062 1.390394 0.000000 31 C 1.394831 2.378993 2.720759 2.393896 1.384245 32 H 5.568875 5.505455 6.288513 7.057447 7.108145 33 H 3.042910 3.527299 3.902847 3.891869 3.447615 34 H 3.197035 3.608756 4.993258 5.876845 5.635302 35 H 2.757457 4.038872 4.997457 5.054241 4.098374 36 H 7.297703 8.317802 9.606204 10.030989 9.208456 37 H 8.312284 9.127782 10.496365 11.136206 10.485719 38 H 10.021346 10.607394 11.991757 12.815392 12.343540 39 H 8.129606 8.174820 9.463248 10.593071 10.565533 40 H 5.892654 6.133927 7.478205 8.483144 8.315999 41 H 2.145781 1.081630 2.146198 3.402922 3.867552 42 H 3.907851 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377688 2.162441 1.083413 44 H 2.749425 3.989142 4.924154 4.982678 4.054394 45 H 3.461309 4.470241 5.691009 6.121200 5.429592 46 H 3.331725 3.677072 4.770005 5.476158 5.249015 47 H 4.010739 4.742512 5.666728 5.990783 5.427436 48 H 2.668975 3.204917 3.956325 4.271615 3.877522 31 32 33 34 35 31 C 0.000000 32 H 6.411946 0.000000 33 H 2.987295 4.162026 0.000000 34 H 4.435283 5.003505 4.922416 0.000000 35 H 2.822898 7.125183 4.725501 3.495841 0.000000 36 H 7.845265 8.821979 8.545411 5.243722 5.211541 37 H 9.106960 8.409140 9.231134 5.633744 6.807991 38 H 10.996258 9.124343 10.842546 7.008000 8.929892 39 H 9.419416 7.363082 9.434168 4.991498 8.071021 40 H 7.119073 6.477594 7.534415 2.744755 5.621490 41 H 3.366897 5.163105 4.105471 3.168299 4.521413 42 H 3.386792 7.818057 4.654148 6.930122 6.061692 43 H 2.135446 7.901345 3.969530 6.556934 4.571084 44 H 2.817763 5.160163 2.702943 3.630739 2.565723 45 H 4.112277 4.600744 3.799631 2.536207 3.067795 46 H 4.259356 7.383264 6.171935 2.656119 3.061279 47 H 4.434518 8.582405 6.759717 3.898321 2.513942 48 H 3.078574 7.835252 5.638899 3.749884 2.474066 36 37 38 39 40 36 H 0.000000 37 H 2.331194 0.000000 38 H 4.724762 2.457774 0.000000 39 H 6.293791 4.956624 4.302221 0.000000 40 H 4.749974 4.297555 4.956113 2.472525 0.000000 41 H 8.221820 8.800630 10.076334 7.333769 5.451995 42 H 11.094822 12.219265 13.886948 11.572040 9.505108 43 H 9.717416 11.128134 13.090026 11.526726 9.233974 44 H 5.991805 7.012381 8.953934 8.231025 6.062103 45 H 4.837378 5.457573 7.248296 6.585622 4.543041 46 H 5.816955 6.900240 8.478422 6.389843 4.050445 47 H 5.390512 7.003410 8.906449 7.564574 5.167786 48 H 6.712914 8.126257 9.938745 8.092662 5.706540 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950549 2.519192 0.000000 44 H 4.471889 5.979557 4.534236 0.000000 45 H 4.539832 7.176370 6.085341 1.772343 0.000000 46 H 3.516307 6.436191 6.083830 4.762106 4.409195 47 H 4.910985 6.910439 6.008394 4.910371 4.851257 48 H 3.562610 5.173012 4.576252 4.425066 4.754846 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774332 1.771386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320319 0.0729961 0.0654982 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2418037203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.1993526949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000590 -0.000232 0.000351 Rot= 1.000000 0.000000 -0.000015 -0.000017 Ang= 0.00 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 9.77D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3664 3663. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438273 A.U. after 11 cycles NFock= 11 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 0.000009165 0.000015744 0.000023898 2 9 0.000000694 0.000001856 0.000002147 3 9 -0.000002255 0.000000137 0.000000321 4 8 -0.000005703 -0.000007051 0.000002547 5 7 0.000012105 -0.000021294 -0.000019590 6 7 -0.000001241 0.000003093 0.000005371 7 7 -0.000000269 -0.000000094 0.000001396 8 7 0.000008515 0.000009043 0.000005901 9 7 -0.015242115 0.008881063 -0.013704327 10 6 0.000001000 -0.000000455 0.000001040 11 6 -0.000002842 0.000009519 0.000007526 12 6 0.000002033 0.000011564 0.000006778 13 6 -0.000000583 0.000021039 0.000004711 14 6 0.000000881 0.000025530 0.000004440 15 6 0.000010066 -0.000001444 0.000002318 16 6 0.000005767 -0.000030455 -0.000004636 17 6 -0.000015223 -0.000013676 -0.000004093 18 6 0.000014933 0.000009519 -0.000002289 19 6 0.014945366 -0.008711564 0.013433978 20 6 -0.000035844 0.000008118 -0.000028446 21 6 0.000043456 0.000003913 0.000072501 22 6 -0.000185959 0.000077687 0.000088255 23 6 0.000341304 -0.000202396 0.000309590 24 6 0.000047503 0.000007471 -0.000219394 25 6 0.000053938 -0.000060149 0.000015280 26 6 -0.000010939 -0.000021131 -0.000008683 27 6 0.000006566 0.000012426 0.000005051 28 6 0.000001302 0.000001737 0.000000122 29 6 -0.000001241 0.000000574 0.000000373 30 6 0.000002237 0.000004905 0.000002212 31 6 -0.000003345 -0.000004266 -0.000001615 32 1 0.000001829 -0.000002251 -0.000000788 33 1 0.000003420 -0.000003932 -0.000003243 34 1 0.000003335 0.000001743 -0.000005127 35 1 -0.000009174 -0.000011839 -0.000001942 36 1 -0.000002752 -0.000007443 -0.000000773 37 1 0.000008644 -0.000005480 0.000005486 38 1 0.000001454 0.000000575 -0.000007199 39 1 -0.000009513 -0.000004530 -0.000000537 40 1 0.000005704 -0.000004096 0.000004940 41 1 -0.000000560 -0.000000087 -0.000000616 42 1 -0.000000134 0.000002100 0.000000903 43 1 -0.000000770 0.000000460 0.000000580 44 1 -0.000000269 0.000000383 0.000003912 45 1 0.000003900 -0.000000852 0.000000612 46 1 -0.000001639 0.000000819 -0.000000287 47 1 -0.000001535 0.000001437 -0.000000112 48 1 -0.000001214 0.000002030 0.000001503 ------------------------------------------------------------------- Cartesian Forces: Max 0.015242115 RMS 0.002607556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022338336 RMS 0.001385751 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312176 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24703 -0.00002 0.00000 -0.00004 -0.00004 3.24698 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84017 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46164 -0.00001 0.00000 -0.00002 -0.00002 2.46162 R14 2.60714 -0.00001 0.00000 -0.00002 -0.00002 2.60712 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78694 -0.00003 0.00000 -0.00007 -0.00007 2.78687 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64584 0.00006 0.00000 0.00013 0.00013 2.64597 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61838 -0.00008 0.00000 -0.00017 -0.00017 2.61821 R36 2.04931 -0.00001 0.00000 -0.00001 -0.00001 2.04929 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64356 0.00016 0.00000 0.00035 0.00035 2.64391 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04760 0.00000 0.00000 -0.00001 -0.00001 2.04759 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86184 0.00000 0.00000 0.00001 0.00001 1.86185 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25689 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95816 -0.00001 0.00000 -0.00003 -0.00003 1.95813 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A17 1.85919 0.00000 0.00000 0.00000 0.00000 1.85919 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92947 A23 1.86903 0.00000 0.00000 0.00000 0.00000 1.86903 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92726 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92701 0.00001 0.00000 0.00001 0.00001 1.92702 A29 1.88467 0.00000 0.00000 0.00000 0.00000 1.88467 A30 1.91489 0.00000 0.00000 -0.00001 -0.00001 1.91488 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14501 -0.00001 0.00000 -0.00001 -0.00001 2.14500 A41 2.15350 0.00000 0.00000 0.00001 0.00001 2.15351 A42 1.92610 -0.00001 0.00000 -0.00002 -0.00002 1.92608 A43 2.10989 0.00000 0.00000 0.00001 0.00001 2.10990 A44 2.24698 0.00000 0.00000 0.00001 0.00001 2.24699 A45 1.99276 0.00002 0.00000 0.00004 0.00004 1.99280 A46 2.08175 -0.00001 0.00000 -0.00001 -0.00001 2.08174 A47 2.20862 -0.00001 0.00000 -0.00002 -0.00002 2.20860 A48 2.11358 -0.00002 0.00000 -0.00005 -0.00005 2.11353 A49 2.09062 -0.00002 0.00000 -0.00005 -0.00005 2.09057 A50 2.07899 0.00005 0.00000 0.00011 0.00011 2.07909 A51 2.10654 0.00001 0.00000 0.00001 0.00001 2.10655 A52 2.10012 0.00001 0.00000 0.00001 0.00001 2.10013 A53 2.07638 -0.00001 0.00000 -0.00003 -0.00003 2.07636 A54 2.08828 -0.00005 0.00000 -0.00011 -0.00011 2.08817 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09520 0.00002 0.00000 0.00006 0.00006 2.09525 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09350 -0.00002 0.00000 -0.00003 -0.00003 2.09347 A59 2.09776 0.00004 0.00000 0.00009 0.00009 2.09785 A60 2.08846 -0.00005 0.00000 -0.00011 -0.00011 2.08835 A61 2.09503 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10629 0.00001 0.00000 0.00001 0.00001 2.10630 A64 2.08504 0.00001 0.00000 0.00001 0.00001 2.08505 A65 2.09183 -0.00001 0.00000 -0.00002 -0.00002 2.09181 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14106 -0.00001 0.00000 -0.00002 -0.00002 3.14104 A85 3.14235 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.12705 0.00001 0.00000 0.00002 0.00002 3.12707 D3 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D4 -3.11325 0.00001 0.00000 0.00001 0.00001 -3.11324 D5 1.25109 0.00000 0.00000 0.00000 0.00000 1.25109 D6 -0.86319 0.00000 0.00000 0.00000 0.00000 -0.86319 D7 -2.96352 0.00000 0.00000 0.00000 0.00000 -2.96352 D8 0.00551 0.00000 0.00000 0.00000 0.00000 0.00551 D9 3.08529 0.00001 0.00000 0.00001 0.00001 3.08530 D10 -0.00673 0.00000 0.00000 0.00000 0.00000 -0.00673 D11 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14143 D12 -3.07982 -0.00001 0.00000 -0.00001 -0.00001 -3.07984 D13 0.06867 -0.00001 0.00000 -0.00002 -0.00002 0.06865 D14 -1.58837 -0.00001 0.00000 -0.00001 -0.00001 -1.58839 D15 2.55310 -0.00001 0.00000 -0.00001 -0.00001 2.55308 D16 0.50887 -0.00001 0.00000 -0.00001 -0.00001 0.50886 D17 1.47794 0.00000 0.00000 0.00000 0.00000 1.47794 D18 -0.66378 0.00000 0.00000 0.00000 0.00000 -0.66378 D19 -2.70800 0.00000 0.00000 0.00000 0.00000 -2.70800 D20 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D21 3.13195 0.00000 0.00000 0.00000 0.00000 3.13195 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D24 0.00466 0.00000 0.00000 0.00000 0.00000 0.00466 D25 3.13903 0.00000 0.00000 0.00000 0.00000 3.13904 D26 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D27 -3.13513 -0.00001 0.00000 -0.00002 -0.00002 -3.13515 D28 0.01496 0.00000 0.00000 0.00000 0.00000 0.01495 D29 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D30 0.94553 0.00000 0.00000 0.00000 0.00000 0.94553 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09881 0.00000 0.00000 0.00000 0.00000 -1.09881 D33 3.07080 0.00000 0.00000 0.00000 0.00000 3.07080 D34 -1.08958 0.00000 0.00000 0.00000 0.00000 -1.08958 D35 1.02646 0.00000 0.00000 0.00000 0.00000 1.02646 D36 -1.11713 0.00000 0.00000 0.00000 0.00000 -1.11713 D37 1.00568 0.00000 0.00000 0.00001 0.00001 1.00568 D38 3.12171 0.00000 0.00000 0.00000 0.00000 3.12172 D39 -1.03993 0.00000 0.00000 0.00000 0.00000 -1.03993 D40 1.09198 0.00000 0.00000 0.00000 0.00000 1.09198 D41 -3.12832 0.00000 0.00000 0.00000 0.00000 -3.12832 D42 3.12956 0.00000 0.00000 0.00000 0.00000 3.12956 D43 -1.02171 0.00000 0.00000 0.00000 0.00000 -1.02171 D44 1.04117 0.00000 0.00000 0.00000 0.00000 1.04117 D45 1.02521 0.00000 0.00000 0.00000 0.00000 1.02521 D46 -3.12607 0.00000 0.00000 0.00000 0.00000 -3.12607 D47 -1.06318 0.00000 0.00000 0.00000 0.00000 -1.06318 D48 -0.02902 -0.00001 0.00000 -0.00002 -0.00002 -0.02905 D49 -3.13856 0.00000 0.00000 -0.00001 -0.00001 -3.13857 D50 2.04368 -0.00001 0.00000 -0.00003 -0.00003 2.04365 D51 -1.06586 -0.00001 0.00000 -0.00001 -0.00001 -1.06587 D52 -2.13076 -0.00001 0.00000 -0.00003 -0.00003 -2.13078 D53 1.04289 -0.00001 0.00000 -0.00001 -0.00001 1.04288 D54 1.00565 0.00000 0.00000 0.00000 0.00000 1.00565 D55 3.10249 0.00000 0.00000 0.00000 0.00000 3.10249 D56 -1.08952 0.00000 0.00000 0.00000 0.00000 -1.08952 D57 -1.13326 0.00000 0.00000 -0.00001 -0.00001 -1.13326 D58 0.96358 0.00000 0.00000 0.00000 0.00000 0.96358 D59 3.05476 0.00000 0.00000 0.00000 0.00000 3.05476 D60 3.08338 0.00000 0.00000 0.00000 0.00000 3.08338 D61 -1.10297 0.00000 0.00000 0.00000 0.00000 -1.10297 D62 0.98821 0.00000 0.00000 0.00000 0.00000 0.98821 D63 2.37357 -0.00002 0.00000 -0.00005 -0.00005 2.37352 D64 -0.78427 -0.00001 0.00000 -0.00002 -0.00002 -0.78430 D65 -1.76077 -0.00002 0.00000 -0.00005 -0.00005 -1.76081 D66 1.36457 -0.00001 0.00000 -0.00003 -0.00003 1.36455 D67 0.31376 -0.00002 0.00000 -0.00005 -0.00005 0.31371 D68 -2.84408 -0.00001 0.00000 -0.00003 -0.00003 -2.84411 D69 -0.01444 0.00000 0.00000 0.00000 0.00000 -0.01444 D70 3.13771 0.00000 0.00000 0.00000 0.00000 3.13772 D71 3.10469 -0.00001 0.00000 -0.00001 -0.00001 3.10468 D72 -0.02633 0.00000 0.00000 -0.00001 -0.00001 -0.02634 D73 2.84100 -0.00004 0.00000 -0.00008 -0.00008 2.84092 D74 -0.29877 -0.00003 0.00000 -0.00008 -0.00008 -0.29885 D75 -0.31164 -0.00004 0.00000 -0.00008 -0.00008 -0.31172 D76 2.83178 -0.00004 0.00000 -0.00008 -0.00008 2.83170 D77 3.13201 0.00000 0.00000 0.00000 0.00000 3.13201 D78 -0.02847 0.00000 0.00000 0.00000 0.00000 -0.02847 D79 -0.01140 0.00000 0.00000 0.00000 0.00000 -0.01140 D80 3.11131 0.00000 0.00000 0.00000 0.00000 3.11131 D81 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D82 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00034 D83 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D84 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D85 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D87 -3.11583 0.00000 0.00000 0.00000 0.00000 -3.11583 D88 0.01617 0.00000 0.00000 0.00000 0.00000 0.01617 D89 3.13861 0.00000 0.00000 0.00000 0.00000 3.13862 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D92 -3.13120 0.00000 0.00000 0.00000 0.00000 -3.13120 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D95 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00436 D96 3.14002 0.00000 0.00000 0.00001 0.00001 3.14003 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13878 0.00000 0.00000 -0.00001 -0.00001 3.13877 D100 0.00356 0.00000 0.00000 -0.00001 -0.00001 0.00355 D101 -3.10960 0.00001 0.00000 0.00001 0.00001 -3.10959 D102 0.02601 0.00000 0.00000 0.00001 0.00001 0.02602 D103 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D104 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D105 -0.02269 0.00000 0.00000 -0.00001 -0.00001 -0.02270 D106 3.10841 -0.00001 0.00000 -0.00001 -0.00001 3.10840 D107 -3.13317 0.00000 0.00000 0.00000 0.00000 -3.13317 D108 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00397 0.00000 0.00000 0.00000 0.00000 0.00397 D112 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13574 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14025 D120 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D121 3.13223 0.00000 0.00000 0.00000 0.00000 3.13222 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.022338 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032964 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.411231D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993896 7.922189 6.673737 2 9 0 -2.010837 10.814141 2.838900 3 9 0 2.401150 9.472750 -0.008509 4 8 0 1.072461 8.392302 4.463308 5 7 0 1.122018 11.162710 5.087403 6 7 0 2.149298 10.897027 5.925639 7 7 0 2.716110 12.532339 4.469915 8 7 0 -0.510369 7.359915 6.486207 9 7 0 3.778814 4.298141 11.973625 10 6 0 3.076274 11.742961 5.516472 11 6 0 1.480512 12.132773 4.228050 12 6 0 -0.102968 10.394511 5.143610 13 6 0 -0.064996 9.168344 4.190304 14 6 0 -1.365516 8.318651 4.370661 15 6 0 -1.374887 7.103723 3.431697 16 6 0 -1.498363 7.858165 5.798844 17 6 0 -2.209878 7.232230 8.038137 18 6 0 -0.890545 7.007408 7.764715 19 6 0 2.999235 4.752755 11.272544 20 6 0 0.110658 6.431983 8.681971 21 6 0 -0.113517 6.390750 10.063482 22 6 0 0.827898 5.837987 10.916588 23 6 0 2.019279 5.323085 10.392567 24 6 0 2.259071 5.367033 9.014872 25 6 0 1.308199 5.918587 8.170523 26 6 0 0.058577 9.653462 2.748515 27 6 0 1.182268 9.326902 1.991530 28 6 0 1.305065 9.802531 0.696159 29 6 0 0.343652 10.604509 0.103865 30 6 0 -0.783092 10.936586 0.847751 31 6 0 -0.904135 10.460025 2.141727 32 1 0 4.044468 11.796860 5.993667 33 1 0 0.818717 12.512015 3.462749 34 1 0 0.912852 7.953516 5.317836 35 1 0 -2.220409 8.956559 4.135634 36 1 0 -2.758735 7.016936 8.942709 37 1 0 -1.021937 6.808287 10.483535 38 1 0 0.648824 5.811437 11.985244 39 1 0 3.183251 4.968834 8.611960 40 1 0 1.488011 5.948910 7.102438 41 1 0 1.956592 8.706967 2.422838 42 1 0 0.474654 10.959195 -0.911161 43 1 0 -1.567158 11.560808 0.436204 44 1 0 -0.941771 11.046419 4.897542 45 1 0 -0.211516 10.058948 6.175364 46 1 0 -0.494439 6.483223 3.611152 47 1 0 -2.270474 6.501024 3.599188 48 1 0 -1.367834 7.426596 2.388253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902628 0.000000 3 F 8.727151 5.419658 0.000000 4 O 4.652124 4.243904 4.788520 0.000000 5 N 5.473407 3.871956 5.519099 2.840266 0.000000 6 N 5.988468 5.180882 6.107872 3.093806 1.352231 7 N 7.662538 5.287385 5.432915 4.454383 2.190503 8 N 2.553277 5.242702 7.424442 2.768266 4.368363 9 N 9.332317 12.626223 13.124254 8.971698 10.079728 10 C 7.265296 5.823297 6.011244 4.043678 2.083244 11 C 6.612922 3.982216 5.086425 3.770009 1.344629 12 C 4.100137 3.021215 5.802119 2.419356 1.447025 13 C 4.037177 2.884654 4.878992 1.403774 2.488229 14 C 2.848326 2.998367 5.890403 2.440848 3.845805 15 C 3.715091 3.810911 5.630786 2.951977 5.044926 16 C 1.733827 4.214462 7.179027 2.945861 4.276981 17 C 1.718230 6.316784 9.540965 4.989882 5.937764 18 C 2.539910 6.325339 8.794098 4.082966 5.337129 19 C 8.192188 11.531156 12.243292 7.957666 9.103155 20 C 3.986473 7.605624 9.487731 4.750267 6.026902 21 C 4.704493 8.681059 10.829001 6.064215 7.004250 22 C 6.078798 9.903007 11.620858 6.944722 7.900543 23 C 6.761432 10.171106 11.204817 6.743343 7.940470 24 C 6.293123 9.276083 9.914560 5.592587 7.092797 25 C 4.976225 7.962955 8.984608 4.462991 6.086142 26 C 5.265194 2.374409 3.622358 2.357753 2.979788 27 C 6.429357 3.622959 2.346721 2.644848 3.599757 28 C 7.599223 4.075524 1.344141 4.029176 4.600719 29 C 7.842021 3.614966 2.350915 4.942648 5.074751 30 C 6.922164 2.342440 3.607685 4.794654 4.653517 31 C 5.598824 1.355078 4.064866 3.684040 3.643635 32 H 8.063135 6.898188 6.642898 4.771356 3.124768 33 H 6.775911 3.358324 4.877587 4.247062 2.133569 34 H 4.135472 4.782912 5.735246 0.973769 3.224249 35 H 2.847836 2.275094 6.228899 3.356895 4.116405 36 H 2.454184 7.227351 10.619780 6.052663 6.863751 37 H 4.432151 8.687073 11.353408 6.568009 7.257809 38 H 6.777668 10.759017 12.661989 7.963658 8.743011 39 H 7.115909 9.719793 9.757532 5.778139 7.418577 40 H 4.915801 7.354601 7.988544 3.620477 5.601609 41 H 6.572165 4.511517 2.587567 2.245934 3.718480 42 H 8.876087 4.501296 2.595320 5.985919 6.036826 43 H 7.360839 2.554861 4.506132 5.764077 5.387374 44 H 4.138466 2.331278 6.141733 3.360063 2.075764 45 H 3.543410 3.865212 6.738690 2.712461 2.044570 46 H 4.206820 4.653244 5.515763 2.612648 5.166222 47 H 3.463509 4.387303 6.608381 3.936858 5.954419 48 H 4.610321 3.477354 4.912886 3.345666 5.238637 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460855 6.421026 0.000000 9 N 9.098283 11.190934 7.608108 0.000000 10 C 1.319965 1.359455 5.745911 9.879966 0.000000 11 C 2.203667 1.320929 5.642965 11.254225 2.087688 12 C 2.436553 3.601580 3.343249 9.943996 3.473460 13 C 3.301943 4.373693 2.956340 9.953584 4.272581 14 C 4.628163 5.867256 2.475072 10.021660 5.724358 15 C 5.747067 6.876338 3.184816 10.363226 6.758820 16 C 4.749335 6.432397 1.302633 8.868499 6.008217 17 C 6.074191 8.067758 2.305021 7.743473 7.392489 18 C 5.268015 7.374858 1.379630 6.845288 6.573866 19 C 8.189253 10.338174 6.482563 1.142774 9.055455 20 C 5.629390 7.857743 2.463354 5.370627 6.857240 21 C 6.522930 8.775756 3.727421 4.814343 7.713380 22 C 7.228385 9.483632 4.871909 3.492328 8.311748 23 C 7.144171 9.356106 5.080103 2.578026 8.130704 24 C 6.335317 8.497477 4.246825 3.493761 7.318406 25 C 5.525561 7.708335 2.867323 4.815949 6.640287 26 C 4.001460 4.279443 4.422036 11.297003 4.597182 27 C 4.344842 4.332423 5.190008 11.474872 4.674378 28 C 5.409076 4.866634 6.541164 12.790581 5.489796 29 C 6.102374 5.329866 7.210481 13.873061 6.169247 30 C 5.863908 5.283078 6.682749 13.735537 6.110802 31 C 4.881845 4.777146 5.351658 12.512596 5.373871 32 H 2.099047 2.151112 6.377744 9.594855 1.080750 33 H 3.231789 2.148231 6.119797 12.192822 3.147346 34 H 3.249997 4.993629 1.934686 8.116343 4.368037 35 H 5.105279 6.104684 3.316429 10.914469 6.142117 36 H 6.945978 8.966576 3.347714 7.701808 8.253590 37 H 6.895575 9.105021 4.067509 5.618577 8.112833 38 H 8.051923 10.291956 5.829316 3.476642 9.106069 39 H 6.590058 8.636051 4.886607 3.479269 7.448643 40 H 5.128939 7.195828 2.522736 5.630389 6.213605 41 H 4.135591 4.404641 4.940791 10.675943 4.476775 42 H 7.039185 6.037788 8.285296 14.876317 6.978336 43 H 6.662323 5.963311 7.440890 14.643696 6.885039 44 H 3.260982 3.971261 4.037360 10.857906 4.124673 45 H 2.517574 4.194903 2.733262 9.095574 3.752280 46 H 5.641619 6.901949 3.005791 9.641900 6.636647 47 H 6.653690 7.874068 3.488630 10.563038 7.729269 48 H 6.076775 6.861525 4.187232 11.320537 6.940234 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.343330 1.553615 0.000000 14 C 4.761065 2.549642 1.563924 0.000000 15 C 5.837707 3.921442 2.560070 1.535510 0.000000 16 C 5.441816 2.968082 2.521609 1.506453 2.487532 17 C 7.221569 4.776753 4.811951 3.917095 4.683270 18 C 6.663278 4.354645 4.257651 3.669408 4.361067 19 C 10.314847 8.889145 8.890729 8.910816 9.281103 20 C 7.362942 5.316696 5.262471 4.932139 5.497586 21 C 8.340505 6.343134 6.497046 6.139422 6.788222 22 C 9.207973 7.413211 7.558534 7.335796 7.904299 23 C 9.201271 7.600976 7.589354 7.529515 7.946366 24 C 8.324365 6.770629 6.567169 6.589261 6.884299 25 C 7.361311 5.584576 5.318716 5.229532 5.573147 26 C 3.218370 2.512316 1.526226 2.537937 3.003785 27 C 3.600539 3.567524 2.532867 3.628779 3.681799 28 C 4.234980 4.702427 3.806351 4.778689 4.684962 29 C 4.542790 5.063853 4.350695 5.133416 5.126729 30 C 4.240423 4.383015 3.849025 4.427606 4.660240 31 C 3.582928 3.107646 2.563057 3.125141 3.626348 32 H 3.131152 4.459866 5.200857 6.633251 7.613056 33 H 1.080501 2.856331 3.534179 4.814508 5.836308 34 H 4.356152 2.649661 1.924402 2.494278 3.084382 35 H 4.877878 2.750869 2.166482 1.092248 2.154863 36 H 8.146841 5.735352 5.871128 4.953700 5.682765 37 H 8.587404 6.497716 6.788989 6.306066 7.066844 38 H 10.041168 8.269081 8.517010 8.265927 8.884175 39 H 8.569715 7.229568 6.909273 7.064076 7.222845 40 H 6.819261 5.111906 4.610544 4.606613 4.796260 41 H 3.901485 3.806862 2.724633 3.870557 3.832354 42 H 5.366611 6.108418 5.433536 6.185172 6.094742 43 H 4.898319 5.065943 4.698259 5.102176 5.373598 44 H 2.737853 1.090470 2.189996 2.810317 4.228610 45 H 3.309946 1.090368 2.180621 2.759946 4.196963 46 H 6.016511 4.218987 2.780237 2.168968 1.091976 47 H 6.795731 4.716202 3.511146 2.172070 1.092418 48 H 5.800519 4.242687 2.824616 2.173869 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431559 0.000000 18 C 2.226629 1.365996 0.000000 19 C 7.735201 6.613928 5.702518 0.000000 20 C 3.596576 2.537677 1.474747 4.227854 0.000000 21 C 4.717864 3.033948 2.503671 3.719420 1.400188 22 C 5.973601 4.411063 3.775566 2.453392 2.420904 23 C 6.316860 5.203263 4.267274 1.435252 2.792602 24 C 5.537768 4.940088 3.764811 2.454030 2.420872 25 C 4.154951 3.757666 2.486903 3.720389 1.399736 26 C 3.866738 6.244066 5.750191 10.262722 6.751780 27 C 4.882480 7.242635 6.557917 10.505304 7.368236 28 C 6.138172 8.536153 7.911883 11.841890 8.749879 29 C 6.585455 8.991410 8.552836 12.885439 9.541916 30 C 5.873807 8.213380 7.955776 12.697325 9.081037 31 C 4.527394 6.847721 6.598390 11.453430 7.747885 32 H 6.802518 8.008280 7.101396 8.864449 7.175217 33 H 5.699520 7.614637 7.192301 11.222908 8.044154 34 H 2.460573 4.203776 3.183485 7.075056 3.778357 35 H 2.119926 4.266491 4.328736 9.790410 5.698818 36 H 3.489999 1.079744 2.208596 6.611268 2.939995 37 H 4.824474 2.751528 2.729267 4.584492 2.161021 38 H 6.860834 5.076464 4.648964 2.674543 3.403867 39 H 6.178945 5.876911 4.633511 2.675679 3.403900 40 H 3.776644 4.024528 2.686365 4.593949 2.150671 41 H 4.904549 7.146042 6.287316 9.748856 6.910844 42 H 7.650709 10.059171 9.630743 13.904534 10.613968 43 H 6.517071 8.771491 8.654382 13.587781 9.854571 44 H 3.359628 5.100928 4.953475 9.786847 6.059911 45 H 2.577050 3.931120 3.506995 8.027817 4.420605 46 H 2.772062 4.806448 4.205206 8.596348 5.107051 47 H 2.697494 4.499178 4.417266 9.471360 5.613309 48 H 3.440265 5.715593 5.413858 10.254332 6.541106 21 22 23 24 25 21 C 0.000000 22 C 1.385496 0.000000 23 C 2.407701 1.399682 0.000000 24 C 2.788683 2.426226 1.399098 0.000000 25 C 2.414023 2.788917 2.407848 1.386107 0.000000 26 C 8.011470 9.048045 9.001558 7.904611 6.701420 27 C 8.686568 9.589304 9.343905 8.134334 7.057792 28 C 10.069725 10.972805 10.704945 9.475481 8.423250 29 C 10.823989 11.826631 11.685827 10.512185 9.378656 30 C 10.297701 11.400547 11.422267 10.342946 9.120131 31 C 8.940821 10.067838 10.149427 9.120557 7.865461 32 H 7.942183 8.371955 8.084645 7.325162 6.839588 33 H 9.050339 10.005121 10.057059 9.162503 8.116405 34 H 5.100669 5.985708 5.822048 4.708532 3.526338 35 H 6.794244 8.062196 8.386077 7.533750 6.161224 36 H 2.940309 4.260289 5.272631 5.282591 4.282826 37 H 1.084439 2.133286 3.385719 3.872880 3.401636 38 H 2.147076 1.083881 2.157140 3.407858 3.872770 39 H 3.872653 3.407994 2.156591 1.083979 2.147724 40 H 3.395276 3.872440 3.390996 2.142550 1.083540 41 H 8.248009 9.035972 8.658589 7.396051 6.421165 42 H 11.902076 12.893688 12.725009 11.531806 10.420150 43 H 11.023931 12.178892 12.284172 11.251507 9.996101 44 H 7.003442 8.154042 8.468746 7.710591 6.486095 45 H 5.346283 6.432425 6.722324 6.015037 4.840742 46 H 6.464226 7.452134 7.324772 6.166676 4.935199 47 H 6.815550 7.973949 8.120315 7.150688 5.834658 48 H 7.845726 8.948598 8.942389 7.829962 6.547510 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442890 2.786028 2.381063 1.390394 0.000000 31 C 1.394830 2.378993 2.720759 2.393895 1.384245 32 H 5.568886 5.505450 6.288502 7.057443 7.108154 33 H 3.042905 3.527265 3.902801 3.891833 3.447605 34 H 3.197032 3.608751 4.993253 5.876840 5.635298 35 H 2.757454 4.038880 4.997461 5.054237 4.098361 36 H 7.297710 8.317833 9.606227 10.030985 9.208429 37 H 8.312225 9.127765 10.496340 11.136144 10.485620 38 H 10.021313 10.607420 11.991785 12.815375 12.343471 39 H 8.129534 8.174765 9.463198 10.593009 10.565457 40 H 5.892676 6.133978 7.478253 8.483170 8.316004 41 H 2.145782 1.081630 2.146198 3.402922 3.867553 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377688 2.162441 1.083413 44 H 2.749426 3.989133 4.924138 4.982663 4.054386 45 H 3.461310 4.470234 5.690998 6.121189 5.429586 46 H 3.331724 3.677096 4.770031 5.476172 5.249013 47 H 4.010735 4.742529 5.666745 5.990787 5.427423 48 H 2.668964 3.204929 3.956341 4.271621 3.877511 31 32 33 34 35 31 C 0.000000 32 H 6.411961 0.000000 33 H 2.987304 4.162026 0.000000 34 H 4.435279 5.003505 4.922411 0.000000 35 H 2.822881 7.125187 4.725499 3.495857 0.000000 36 H 7.845239 8.822024 8.545410 5.243800 5.211516 37 H 9.106857 8.409117 9.231033 5.633774 6.807882 38 H 10.996176 9.124400 10.842487 7.008034 8.929763 39 H 9.419333 7.363362 9.434245 4.991422 8.070873 40 H 7.119071 6.477913 7.534563 2.744823 5.621410 41 H 3.366898 5.163088 4.105432 3.168296 4.521428 42 H 3.386791 7.818049 4.654107 6.930117 6.061688 43 H 2.135446 7.901358 3.969530 6.556930 4.571065 44 H 2.817763 5.160158 2.702947 3.630747 2.565723 45 H 4.112276 4.600734 3.799632 2.536219 3.067803 46 H 4.259345 7.383278 6.171931 2.656125 3.061281 47 H 4.434497 8.582418 6.759714 3.898339 2.513947 48 H 3.078552 7.835255 5.638886 3.749883 2.474067 36 37 38 39 40 36 H 0.000000 37 H 2.331126 0.000000 38 H 4.724585 2.457698 0.000000 39 H 6.293752 4.956812 4.302597 0.000000 40 H 4.749961 4.297696 4.956302 2.472458 0.000000 41 H 8.221876 8.800652 10.076406 7.333728 5.452073 42 H 11.094817 12.219203 13.886936 11.571982 9.505136 43 H 9.717369 11.128009 13.089926 11.526643 9.233966 44 H 5.991784 7.012240 8.953801 8.231024 6.062178 45 H 4.837392 5.457465 7.248188 6.585644 4.543156 46 H 5.816991 6.900259 8.478429 6.389590 4.050268 47 H 5.390527 7.003391 8.906389 7.564298 5.167572 48 H 6.712922 8.126225 9.938706 8.092435 5.706395 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950549 2.519191 0.000000 44 H 4.471879 5.979539 4.534230 0.000000 45 H 4.539824 7.176358 6.085336 1.772343 0.000000 46 H 3.516345 6.436209 6.083822 4.762107 4.409200 47 H 4.911016 6.910446 6.008372 4.910375 4.851269 48 H 3.562633 5.173022 4.576236 4.425062 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774332 1.771386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321785 0.0730479 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 3127.1213673615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0789062614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000489 0.000266 -0.000398 Rot= 1.000000 -0.000002 0.000016 0.000015 Ang= 0.00 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3624 724. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3035 2468. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390319 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000040154 -0.000021826 2 9 0.000001267 0.000003395 -0.000000024 3 9 0.000000782 -0.000000589 -0.000002021 4 8 -0.000001031 0.000000128 -0.000007586 5 7 0.000014167 -0.000018775 -0.000019776 6 7 -0.000002135 0.000004521 0.000003577 7 7 0.000003202 0.000001513 0.000001524 8 7 -0.000004364 0.000024886 0.000004077 9 7 0.029604368 -0.017256078 0.026609800 10 6 0.000001173 0.000000412 0.000000100 11 6 -0.000004016 0.000006263 0.000009680 12 6 -0.000000734 0.000008457 0.000007181 13 6 -0.000005437 0.000014519 0.000006369 14 6 0.000001561 0.000020601 0.000008097 15 6 0.000011321 0.000004208 -0.000000525 16 6 -0.000030855 -0.000015819 -0.000016856 17 6 0.000013285 -0.000025155 -0.000008980 18 6 -0.000022484 0.000008434 0.000011050 19 6 -0.029026218 0.016915735 -0.026093874 20 6 0.000060754 -0.000039061 0.000053043 21 6 -0.000044922 0.000074026 -0.000130852 22 6 0.000362429 -0.000158484 -0.000173690 23 6 -0.000665762 0.000386940 -0.000604786 24 6 -0.000085995 -0.000003881 0.000424639 25 6 -0.000142032 0.000034235 -0.000041861 26 6 -0.000008376 -0.000019931 -0.000006223 27 6 0.000005848 0.000013463 0.000003910 28 6 -0.000002082 0.000002599 0.000001624 29 6 -0.000000088 0.000000271 -0.000000252 30 6 0.000001247 0.000005154 0.000002393 31 6 -0.000003598 -0.000004360 -0.000001070 32 1 0.000002032 -0.000002170 -0.000000805 33 1 0.000003196 -0.000004105 -0.000003203 34 1 -0.000006528 -0.000006553 0.000008550 35 1 -0.000008756 -0.000012116 -0.000003329 36 1 0.000003142 -0.000008744 -0.000004428 37 1 -0.000016647 0.000009340 -0.000012571 38 1 0.000000585 -0.000001581 0.000012620 39 1 0.000009234 -0.000011414 -0.000004819 40 1 -0.000014453 0.000006929 -0.000012757 41 1 -0.000001158 -0.000000229 0.000000162 42 1 -0.000000106 0.000002093 0.000000680 43 1 -0.000000791 0.000000555 0.000000456 44 1 -0.000000118 0.000000617 0.000003926 45 1 0.000003011 -0.000003257 -0.000000594 46 1 -0.000001452 0.000000542 0.000000142 47 1 -0.000001705 0.000002119 0.000001163 48 1 -0.000000814 0.000000194 -0.000002055 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604368 RMS 0.005064326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043385170 RMS 0.002691370 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312148 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27644 R2 3.24698 0.00004 0.00000 0.00004 0.00004 3.24703 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84017 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46162 0.00002 0.00000 0.00002 0.00002 2.46164 R14 2.60712 0.00001 0.00000 0.00001 0.00001 2.60714 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 -0.00001 0.00000 -0.00001 -0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78687 0.00006 0.00000 0.00007 0.00007 2.78694 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64597 -0.00012 0.00000 -0.00013 -0.00013 2.64584 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61821 0.00015 0.00000 0.00017 0.00017 2.61838 R36 2.04929 0.00001 0.00000 0.00002 0.00002 2.04931 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64391 -0.00030 0.00000 -0.00035 -0.00035 2.64356 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04759 0.00001 0.00000 0.00001 0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86185 -0.00001 0.00000 -0.00001 -0.00001 1.86184 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25689 0.00000 0.00000 0.00000 0.00000 2.25689 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95813 0.00002 0.00000 0.00003 0.00003 1.95816 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A17 1.85919 0.00000 0.00000 0.00000 0.00000 1.85919 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92947 -0.00001 0.00000 -0.00001 -0.00001 1.92946 A23 1.86903 0.00000 0.00000 0.00000 0.00000 1.86903 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A26 1.92726 0.00001 0.00000 0.00001 0.00001 1.92727 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92702 -0.00001 0.00000 -0.00002 -0.00002 1.92701 A29 1.88467 0.00001 0.00000 0.00001 0.00001 1.88467 A30 1.91488 0.00001 0.00000 0.00001 0.00001 1.91489 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88968 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14500 0.00001 0.00000 0.00002 0.00002 2.14501 A41 2.15351 -0.00001 0.00000 -0.00001 -0.00001 2.15349 A42 1.92608 0.00002 0.00000 0.00002 0.00002 1.92609 A43 2.10990 0.00000 0.00000 -0.00001 -0.00001 2.10990 A44 2.24699 -0.00001 0.00000 -0.00001 -0.00001 2.24698 A45 1.99280 -0.00003 0.00000 -0.00003 -0.00003 1.99277 A46 2.08174 0.00001 0.00000 0.00001 0.00001 2.08175 A47 2.20860 0.00002 0.00000 0.00002 0.00002 2.20862 A48 2.11353 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09057 0.00004 0.00000 0.00005 0.00005 2.09062 A50 2.07909 -0.00009 0.00000 -0.00010 -0.00010 2.07899 A51 2.10655 -0.00001 0.00000 -0.00001 -0.00001 2.10653 A52 2.10013 -0.00001 0.00000 -0.00002 -0.00002 2.10011 A53 2.07636 0.00003 0.00000 0.00003 0.00003 2.07639 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09347 0.00003 0.00000 0.00003 0.00003 2.09350 A59 2.09785 -0.00007 0.00000 -0.00008 -0.00008 2.09776 A60 2.08835 0.00009 0.00000 0.00011 0.00011 2.08846 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10630 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A64 2.08505 -0.00001 0.00000 -0.00001 -0.00001 2.08504 A65 2.09181 0.00002 0.00000 0.00003 0.00003 2.09184 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14104 0.00002 0.00000 0.00002 0.00002 3.14106 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14235 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D2 3.12707 0.00001 0.00000 0.00001 0.00001 3.12708 D3 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D4 -3.11324 0.00000 0.00000 0.00001 0.00001 -3.11323 D5 1.25109 0.00000 0.00000 0.00000 0.00000 1.25109 D6 -0.86319 0.00000 0.00000 0.00001 0.00001 -0.86319 D7 -2.96352 0.00000 0.00000 0.00000 0.00000 -2.96353 D8 0.00551 0.00000 0.00000 0.00000 0.00000 0.00550 D9 3.08530 0.00000 0.00000 0.00001 0.00001 3.08531 D10 -0.00673 0.00000 0.00000 0.00000 0.00000 -0.00673 D11 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D12 -3.07984 -0.00001 0.00000 -0.00001 -0.00001 -3.07984 D13 0.06865 -0.00001 0.00000 -0.00001 -0.00001 0.06864 D14 -1.58839 -0.00001 0.00000 -0.00001 -0.00001 -1.58839 D15 2.55308 -0.00001 0.00000 -0.00001 -0.00001 2.55308 D16 0.50886 -0.00001 0.00000 -0.00001 -0.00001 0.50885 D17 1.47794 0.00000 0.00000 0.00000 0.00000 1.47794 D18 -0.66378 0.00000 0.00000 0.00000 0.00000 -0.66378 D19 -2.70800 0.00000 0.00000 0.00000 0.00000 -2.70800 D20 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D21 3.13195 0.00000 0.00000 0.00000 0.00000 3.13196 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D24 0.00466 0.00000 0.00000 0.00000 0.00000 0.00466 D25 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D26 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00843 D27 -3.13515 -0.00001 0.00000 -0.00001 -0.00001 -3.13516 D28 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D29 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D30 0.94553 0.00000 0.00000 0.00000 0.00000 0.94553 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09881 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2.04364 D51 -1.06587 0.00000 0.00000 -0.00001 -0.00001 -1.06588 D52 -2.13078 -0.00001 0.00000 -0.00001 -0.00001 -2.13079 D53 1.04288 0.00000 0.00000 0.00000 0.00000 1.04287 D54 1.00565 -0.00001 0.00000 -0.00001 -0.00001 1.00564 D55 3.10249 -0.00001 0.00000 -0.00001 -0.00001 3.10248 D56 -1.08952 -0.00001 0.00000 -0.00001 -0.00001 -1.08952 D57 -1.13326 0.00001 0.00000 0.00001 0.00001 -1.13326 D58 0.96358 0.00001 0.00000 0.00001 0.00001 0.96358 D59 3.05476 0.00001 0.00000 0.00001 0.00001 3.05476 D60 3.08338 0.00000 0.00000 0.00000 0.00000 3.08338 D61 -1.10297 0.00000 0.00000 0.00000 0.00000 -1.10297 D62 0.98821 0.00000 0.00000 0.00000 0.00000 0.98821 D63 2.37352 -0.00002 0.00000 -0.00002 -0.00002 2.37350 D64 -0.78430 -0.00001 0.00000 -0.00001 -0.00001 -0.78430 D65 -1.76081 -0.00002 0.00000 -0.00003 -0.00003 -1.76084 D66 1.36455 -0.00001 0.00000 -0.00001 -0.00001 1.36454 D67 0.31371 -0.00002 0.00000 -0.00002 -0.00002 0.31369 D68 -2.84411 -0.00001 0.00000 -0.00001 -0.00001 -2.84412 D69 -0.01444 0.00000 0.00000 0.00000 0.00000 -0.01445 D70 3.13772 -0.00001 0.00000 -0.00001 -0.00001 3.13771 D71 3.10468 0.00000 0.00000 0.00000 0.00000 3.10468 D72 -0.02634 -0.00001 0.00000 -0.00001 -0.00001 -0.02635 D73 2.84092 -0.00004 0.00000 -0.00005 -0.00005 2.84087 D74 -0.29885 -0.00004 0.00000 -0.00005 -0.00005 -0.29889 D75 -0.31172 -0.00004 0.00000 -0.00005 -0.00005 -0.31177 D76 2.83170 -0.00004 0.00000 -0.00004 -0.00004 2.83165 D77 3.13201 0.00000 0.00000 0.00001 0.00001 3.13202 D78 -0.02847 0.00000 0.00000 0.00000 0.00000 -0.02847 D79 -0.01140 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11131 0.00000 0.00000 0.00000 0.00000 3.11131 D81 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13559 D82 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D83 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D84 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D85 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D86 3.13913 0.00000 0.00000 0.00000 0.00000 3.13912 D87 -3.11583 0.00000 0.00000 0.00000 0.00000 -3.11583 D88 0.01617 0.00000 0.00000 0.00000 0.00000 0.01617 D89 3.13862 0.00000 0.00000 -0.00001 -0.00001 3.13861 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D92 -3.13120 0.00000 0.00000 0.00000 0.00000 -3.13120 D93 3.14103 0.00001 0.00000 0.00001 0.00001 3.14104 D94 0.00224 0.00001 0.00000 0.00001 0.00001 0.00225 D95 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D96 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13523 D99 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D100 0.00355 0.00000 0.00000 0.00000 0.00000 0.00355 D101 -3.10959 0.00001 0.00000 0.00001 0.00001 -3.10958 D102 0.02602 0.00000 0.00000 0.00001 0.00001 0.02603 D103 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D104 3.13727 0.00000 0.00000 0.00000 0.00000 3.13727 D105 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D106 3.10840 -0.00001 0.00000 -0.00001 -0.00001 3.10839 D107 -3.13317 0.00000 0.00000 0.00000 0.00000 -3.13317 D108 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D111 0.00397 0.00000 0.00000 0.00000 0.00000 0.00397 D112 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D113 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14025 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D121 3.13222 0.00000 0.00000 0.00000 0.00000 3.13222 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00843 D124 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032979 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.069483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994470 7.922670 6.673119 2 9 0 -2.010912 10.814512 2.838289 3 9 0 2.401301 9.472837 -0.008639 4 8 0 1.072056 8.392460 4.463026 5 7 0 1.121751 11.162870 5.087114 6 7 0 2.148929 10.897124 5.925454 7 7 0 2.715997 12.532392 4.469781 8 7 0 -0.510979 7.360208 6.485761 9 7 0 3.796266 4.287488 11.990037 10 6 0 3.076003 11.742995 5.516377 11 6 0 1.480396 12.132905 4.227794 12 6 0 -0.103296 10.394755 5.143205 13 6 0 -0.065317 9.168584 4.189907 14 6 0 -1.365908 8.318980 4.370145 15 6 0 -1.375273 7.104050 3.431184 16 6 0 -1.498900 7.858522 5.798322 17 6 0 -2.210564 7.232665 8.037588 18 6 0 -0.891231 7.007737 7.764265 19 6 0 2.998673 4.752652 11.272700 20 6 0 0.109913 6.432247 8.681603 21 6 0 -0.114236 6.391073 10.063049 22 6 0 0.827218 5.838213 10.916197 23 6 0 2.018432 5.323228 10.392358 24 6 0 2.258185 5.367107 9.014841 25 6 0 1.307385 5.918723 8.170311 26 6 0 0.058436 9.653694 2.748130 27 6 0 1.182189 9.327064 1.991266 28 6 0 1.305158 9.802688 0.695910 29 6 0 0.343863 10.604729 0.103512 30 6 0 -0.782941 10.936877 0.847276 31 6 0 -0.904158 10.460322 2.141238 32 1 0 4.044153 11.796832 5.993669 33 1 0 0.818703 12.512186 3.462424 34 1 0 0.912321 7.953686 5.317545 35 1 0 -2.220740 8.956940 4.135037 36 1 0 -2.759490 7.017419 8.942128 37 1 0 -1.022625 6.808708 10.483092 38 1 0 0.648122 5.811727 11.984859 39 1 0 3.182353 4.968795 8.611989 40 1 0 1.487271 5.948959 7.102230 41 1 0 1.956426 8.707079 2.422658 42 1 0 0.475000 10.959410 -0.911498 43 1 0 -1.566921 11.561152 0.435644 44 1 0 -0.942029 11.046721 4.897053 45 1 0 -0.211969 10.059202 6.174949 46 1 0 -0.494882 6.483494 3.610720 47 1 0 -2.270915 6.501411 3.598601 48 1 0 -1.368108 7.426916 2.387738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902659 0.000000 3 F 8.727157 5.419659 0.000000 4 O 4.652080 4.243912 4.788517 0.000000 5 N 5.473352 3.871969 5.519072 2.840269 0.000000 6 N 5.988400 5.180896 6.107843 3.093815 1.352231 7 N 7.662484 5.287395 5.432877 4.454394 2.190504 8 N 2.553272 5.242715 7.424406 2.768212 4.368324 9 N 9.359395 12.652267 13.145418 8.996000 10.103181 10 C 7.265231 5.823310 6.011210 4.043691 2.083245 11 C 6.612876 3.982225 5.086393 3.770014 1.344628 12 C 4.100089 3.021230 5.802106 2.419356 1.447027 13 C 4.037150 2.884665 4.878992 1.403773 2.488230 14 C 2.848327 2.998381 5.890416 2.440838 3.845803 15 C 3.715115 3.810917 5.630813 2.951968 5.044923 16 C 1.733815 4.214478 7.179024 2.945831 4.276955 17 C 1.718252 6.316819 9.540935 4.989811 5.937688 18 C 2.539944 6.325382 8.794061 4.082906 5.337074 19 C 8.192858 11.531755 12.243595 7.958123 9.103582 20 C 3.986548 7.605686 9.487674 4.750215 6.026853 21 C 4.704590 8.681092 10.828855 6.064083 7.004116 22 C 6.078978 9.903087 11.620683 6.944605 7.900439 23 C 6.761585 10.171223 11.204757 6.743352 7.940470 24 C 6.293247 9.276271 9.914671 5.592735 7.092911 25 C 4.976278 7.963059 8.984632 4.463040 6.086185 26 C 5.265190 2.374411 3.622361 2.357754 2.979782 27 C 6.429350 3.622960 2.346723 2.644846 3.599737 28 C 7.599230 4.075524 1.344143 4.029174 4.600696 29 C 7.842044 3.614966 2.350916 4.942647 5.074734 30 C 6.922193 2.342438 3.607686 4.794655 4.653510 31 C 5.598842 1.355077 4.064868 3.684043 3.643634 32 H 8.063063 6.898201 6.642862 4.771370 3.124769 33 H 6.775878 3.358328 4.877554 4.247062 2.133568 34 H 4.135404 4.782920 5.735252 0.973776 3.224255 35 H 2.847848 2.275117 6.228921 3.356891 4.116409 36 H 2.454199 7.227388 10.619749 6.052589 6.863667 37 H 4.432265 8.687128 11.353293 6.567887 7.257661 38 H 6.777842 10.759092 12.661808 7.963534 8.742879 39 H 7.116019 9.719980 9.757646 5.778298 7.418718 40 H 4.915859 7.354731 7.988594 3.620566 5.601710 41 H 6.572145 4.511517 2.587568 2.245929 3.718456 42 H 8.876116 4.501295 2.595320 5.985919 6.036807 43 H 7.360879 2.554858 4.506132 5.764079 5.387370 44 H 4.138432 2.331296 6.141725 3.360062 2.075766 45 H 3.543340 3.865228 6.738677 2.712458 2.044572 46 H 4.206835 4.653247 5.515778 2.612636 5.166217 47 H 3.463550 4.387313 6.608416 3.936845 5.954415 48 H 4.610349 3.477355 4.912928 3.345668 5.238643 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460810 6.420984 0.000000 9 N 9.120317 11.211587 7.634856 0.000000 10 C 1.319965 1.359454 5.745865 9.900083 0.000000 11 C 2.203665 1.320930 5.642927 11.276802 2.087687 12 C 2.436556 3.601583 3.343223 9.969174 3.473464 13 C 3.301947 4.373699 2.956312 9.978926 4.272587 14 C 4.628162 5.867257 2.475071 10.048071 5.724359 15 C 5.747068 6.876341 3.184817 10.389024 6.758824 16 C 4.749308 6.432374 1.302643 8.895415 6.008191 17 C 6.074088 8.067674 2.305000 7.770324 7.392386 18 C 5.267933 7.374789 1.379637 6.872375 6.573781 19 C 8.189606 10.338470 6.483193 1.169233 9.055723 20 C 5.629304 7.857664 2.463401 5.397678 6.857141 21 C 6.522737 8.775572 3.727415 4.840493 7.713165 22 C 7.228210 9.483449 4.871962 3.517545 8.311530 23 C 7.144128 9.356044 5.080227 2.605001 8.130624 24 C 6.335403 8.497557 4.246995 3.518958 7.318471 25 C 5.525582 7.708355 2.867409 4.842083 6.640295 26 C 4.001458 4.279441 4.422012 11.321678 4.597182 27 C 4.344826 4.332405 5.189973 11.498093 4.674362 28 C 5.409055 4.866606 6.541134 12.813289 5.489771 29 C 6.102358 5.329841 7.210463 13.896622 6.169226 30 C 5.863901 5.283065 6.682741 13.760256 6.110792 31 C 4.881847 4.777145 5.351652 12.537812 5.373872 32 H 2.099048 2.151112 6.377696 9.612914 1.080750 33 H 3.231787 2.148232 6.119763 12.216045 3.147345 34 H 3.250012 4.993646 1.934613 8.141272 4.368056 35 H 5.105283 6.104693 3.316435 10.941169 6.142124 36 H 6.945862 8.966480 3.347693 7.727886 8.253472 37 H 6.895357 9.104820 4.067504 5.643505 8.112594 38 H 8.051712 10.291737 5.829356 3.497734 9.105811 39 H 6.590183 8.636166 4.886757 3.500326 7.448751 40 H 5.129028 7.195911 2.522827 5.655317 6.213682 41 H 4.135570 4.404621 4.940744 10.698249 4.476755 42 H 7.039165 6.037757 8.285279 14.899496 6.978310 43 H 6.662318 5.963301 7.440891 14.668809 6.885031 44 H 3.260983 3.971264 4.037348 10.883433 4.124675 45 H 2.517577 4.194907 2.733237 9.121069 3.752283 46 H 5.641618 6.901948 3.005785 9.666921 6.636648 47 H 6.653688 7.874070 3.488639 10.589068 7.729269 48 H 6.076786 6.861537 4.187232 11.345965 6.940248 11 12 13 14 15 11 C 0.000000 12 C 2.523336 0.000000 13 C 3.343331 1.553614 0.000000 14 C 4.761064 2.549638 1.563921 0.000000 15 C 5.837706 3.921439 2.560068 1.535510 0.000000 16 C 5.441794 2.968058 2.521591 1.506452 2.487539 17 C 7.221501 4.776699 4.811914 3.917099 4.683290 18 C 6.663226 4.354617 4.257631 3.669431 4.361096 19 C 10.315232 8.889671 8.891257 8.911427 9.281694 20 C 7.362889 5.316690 5.262469 4.932188 5.497636 21 C 8.340365 6.343064 6.496981 6.139436 6.788239 22 C 9.207852 7.413189 7.558503 7.335858 7.904349 23 C 9.201252 7.601035 7.589411 7.529631 7.946478 24 C 8.324470 6.770776 6.567334 6.589447 6.884491 25 C 7.361348 5.584645 5.318790 5.229627 5.573238 26 C 3.218364 2.512313 1.526227 2.537942 3.003792 27 C 3.600518 3.567513 2.532865 3.628786 3.681815 28 C 4.234953 4.702416 3.806351 4.778701 4.684985 29 C 4.542767 5.063847 4.350698 5.133432 5.126752 30 C 4.240410 4.383015 3.849030 4.427622 4.660258 31 C 3.582925 3.107650 2.563062 3.125153 3.626358 32 H 3.131151 4.459870 5.200864 6.633252 7.613062 33 H 1.080501 2.856330 3.534176 4.814505 5.836304 34 H 4.356161 2.649659 1.924401 2.494260 3.084368 35 H 4.877886 2.750870 2.166484 1.092248 2.154860 36 H 8.146764 5.735292 5.871088 4.953702 5.682786 37 H 8.587254 6.497637 6.788934 6.306099 7.066893 38 H 10.041018 8.269039 8.516969 8.265985 8.884232 39 H 8.569847 7.229730 6.909442 7.064251 7.223019 40 H 6.819356 5.112023 4.610654 4.606725 4.796350 41 H 3.901462 3.806847 2.724629 3.870559 3.832368 42 H 5.366585 6.108412 5.433538 6.185189 6.094769 43 H 4.898310 5.065946 4.698264 5.102193 5.373616 44 H 2.737855 1.090470 2.189995 2.810316 4.228608 45 H 3.309948 1.090367 2.180619 2.759939 4.196957 46 H 6.016506 4.218982 2.780232 2.168968 1.091976 47 H 6.795730 4.716196 3.511142 2.172068 1.092418 48 H 5.800527 4.242690 2.824621 2.173872 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431558 0.000000 18 C 2.226663 1.365994 0.000000 19 C 7.735852 6.614572 5.703147 0.000000 20 C 3.596645 2.537723 1.474784 4.228446 0.000000 21 C 4.717903 3.034034 2.503679 3.719930 1.400118 22 C 5.973703 4.411237 3.775650 2.453722 2.420912 23 C 6.317002 5.203393 4.267386 1.435768 2.792678 24 C 5.537945 4.940147 3.764895 2.454344 2.420877 25 C 4.155044 3.757662 2.486913 3.720886 1.399666 26 C 3.866731 6.244046 5.750179 10.263211 6.751776 27 C 4.882471 7.242602 6.557885 10.505707 7.368198 28 C 6.138170 8.536133 7.911859 11.842269 8.749844 29 C 6.585461 8.991412 8.552832 12.885868 9.541907 30 C 5.873817 8.213397 7.955790 12.697823 9.081055 31 C 4.527400 6.847731 6.598404 11.453960 7.747910 32 H 6.802491 8.008165 7.101298 8.864630 7.175095 33 H 5.699500 7.614588 7.192265 11.223327 8.044121 34 H 2.460527 4.203679 3.183403 7.075546 3.778296 35 H 2.119927 4.266513 4.328773 9.791044 5.698884 36 H 3.489993 1.079741 2.208585 6.611897 2.940029 37 H 4.824522 2.751622 2.729267 4.584941 2.160955 38 H 6.860927 5.076623 4.649029 2.674678 3.403853 39 H 6.179107 5.876954 4.633573 2.675788 3.403883 40 H 3.776748 4.024522 2.686367 4.594378 2.150605 41 H 4.904532 7.145988 6.287262 9.749206 6.910779 42 H 7.650717 10.059177 9.630741 13.904944 10.613957 43 H 6.517086 8.771524 8.654410 13.588307 9.854607 44 H 3.359614 5.100899 4.953471 9.787406 6.059932 45 H 2.577021 3.931046 3.506959 8.028372 4.420603 46 H 2.772067 4.806452 4.205218 8.596899 5.107080 47 H 2.697505 4.499220 4.417313 9.471986 5.613381 48 H 3.440272 5.715617 5.413886 10.254902 6.541151 21 22 23 24 25 21 C 0.000000 22 C 1.385587 0.000000 23 C 2.407698 1.399502 0.000000 24 C 2.788481 2.425853 1.398914 0.000000 25 C 2.413830 2.788715 2.407840 1.386194 0.000000 26 C 8.011402 9.047997 9.001597 7.904770 6.701487 27 C 8.686452 9.589185 9.343893 8.134472 7.057837 28 C 10.069612 10.972682 10.704925 9.475614 8.423293 29 C 10.823915 11.826558 11.685837 10.512331 9.378715 30 C 10.297669 11.400533 11.422317 10.343109 9.120207 31 C 8.940798 10.067844 10.149495 9.120728 7.865544 32 H 7.941931 8.371683 8.084525 7.325197 6.839579 33 H 9.050230 10.005036 10.057060 9.162620 8.116451 34 H 5.100528 5.985597 5.822071 4.708688 3.526390 35 H 6.794289 8.062298 8.386210 7.533934 6.161320 36 H 2.940433 4.260511 5.272759 5.282602 4.282791 37 H 1.084447 2.133392 3.385692 3.872685 3.401466 38 H 2.147134 1.083889 2.156952 3.407491 3.872577 39 H 3.872460 3.407627 2.156397 1.083987 2.147777 40 H 3.395105 3.872245 3.390961 2.142649 1.083546 41 H 8.247854 9.035801 8.658545 7.396171 6.421192 42 H 11.902000 12.893607 12.725011 11.531948 10.420205 43 H 11.023926 12.178913 12.284242 11.251678 9.996185 44 H 7.003415 8.154073 8.468830 7.710744 6.486174 45 H 5.346218 6.432426 6.722401 6.015181 4.840814 46 H 6.464208 7.452136 7.324861 6.166865 4.935282 47 H 6.815610 7.974051 8.120453 7.150878 5.834749 48 H 7.845736 8.948634 8.942488 7.830154 6.547600 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381062 1.390394 0.000000 31 C 1.394831 2.378993 2.720760 2.393896 1.384245 32 H 5.568887 5.505436 6.288478 7.057422 7.108144 33 H 3.042894 3.527241 3.902771 3.891806 3.447588 34 H 3.197036 3.608757 4.993259 5.876846 5.635304 35 H 2.757466 4.038894 4.997483 5.054265 4.098388 36 H 7.297689 8.317798 9.606206 10.030988 9.208448 37 H 8.312176 9.127673 10.496257 11.136101 10.485617 38 H 10.021258 10.607296 11.991657 12.815298 12.343454 39 H 8.129696 8.174908 9.463333 10.593156 10.565619 40 H 5.892776 6.134054 7.478324 8.483256 8.316107 41 H 2.145781 1.081630 2.146198 3.402922 3.867552 42 H 3.907851 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377688 2.162441 1.083413 44 H 2.749423 3.989125 4.924132 4.982661 4.054388 45 H 3.461307 4.470224 5.690988 6.121184 5.429587 46 H 3.331724 3.677102 4.770042 5.476183 5.249021 47 H 4.010744 4.742548 5.666775 5.990821 5.427450 48 H 2.668979 3.204959 3.956378 4.271654 3.877534 31 32 33 34 35 31 C 0.000000 32 H 6.411963 0.000000 33 H 2.987295 4.162026 0.000000 34 H 4.435285 5.003527 4.922415 0.000000 35 H 2.822903 7.125193 4.725506 3.495843 0.000000 36 H 7.845250 8.821890 8.545355 5.243700 5.211537 37 H 9.106857 8.408836 9.230923 5.633637 6.807950 38 H 10.996176 9.124081 10.842378 7.007915 8.929863 39 H 9.419504 7.363448 9.434384 4.991590 8.071047 40 H 7.119183 6.477975 7.534661 2.744922 5.621523 41 H 3.366898 5.163071 4.105408 3.168300 4.521436 42 H 3.386792 7.818022 4.654078 6.930123 6.061717 43 H 2.135446 7.901350 3.969517 6.556936 4.571094 44 H 2.817768 5.160159 2.702948 3.630744 2.565727 45 H 4.112281 4.600737 3.799633 2.536212 3.067799 46 H 4.259347 7.383281 6.171922 2.656113 3.061278 47 H 4.434513 8.582419 6.759712 3.898316 2.513942 48 H 3.078565 7.835271 5.638889 3.749882 2.474067 36 37 38 39 40 36 H 0.000000 37 H 2.331272 0.000000 38 H 4.724799 2.457778 0.000000 39 H 6.293754 4.956626 4.302222 0.000000 40 H 4.749927 4.297554 4.956114 2.472528 0.000000 41 H 8.221818 8.800519 10.076230 7.333858 5.452130 42 H 11.094826 12.219161 13.886852 11.572123 9.505217 43 H 9.717406 11.128036 13.089945 11.526811 9.234076 44 H 5.991750 7.012209 8.953812 8.231188 6.062300 45 H 4.837312 5.457378 7.248163 6.585805 4.543277 46 H 5.816995 6.900273 8.478440 6.389762 4.050346 47 H 5.390571 7.003490 8.906502 7.564463 5.167648 48 H 6.712947 8.126272 9.938750 8.092610 5.706486 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950549 2.519192 0.000000 44 H 4.471868 5.979537 4.534236 0.000000 45 H 4.539808 7.176352 6.085340 1.772343 0.000000 46 H 3.516351 6.436222 6.083829 4.762104 4.409195 47 H 4.911031 6.910485 6.008401 4.910373 4.851259 48 H 3.562662 5.173057 4.576254 4.425064 4.754846 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774332 1.771386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320319 0.0729961 0.0654984 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2428921817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.2004411343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000588 -0.000232 0.000351 Rot= 1.000000 0.000000 -0.000015 -0.000017 Ang= 0.00 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 3271 3009. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 3103 1483. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438275 A.U. after 11 cycles NFock= 11 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 0.000009028 0.000015180 0.000023706 2 9 0.000000704 0.000001879 0.000002157 3 9 -0.000002259 0.000000129 0.000000318 4 8 -0.000005414 -0.000006609 0.000002690 5 7 0.000011734 -0.000020652 -0.000018982 6 7 -0.000001159 0.000002966 0.000005233 7 7 -0.000000245 -0.000000141 0.000001349 8 7 0.000008401 0.000008619 0.000005734 9 7 -0.015242189 0.008881168 -0.013704254 10 6 0.000001018 -0.000000496 0.000001007 11 6 -0.000002690 0.000009235 0.000007268 12 6 0.000002146 0.000011214 0.000006618 13 6 -0.000000661 0.000020497 0.000004514 14 6 0.000000702 0.000024815 0.000004379 15 6 0.000009970 -0.000001519 0.000002402 16 6 0.000006058 -0.000029025 -0.000004137 17 6 -0.000015243 -0.000013837 -0.000004156 18 6 0.000014915 0.000009584 -0.000002216 19 6 0.014945415 -0.008711714 0.013433901 20 6 -0.000035792 0.000008154 -0.000028492 21 6 0.000043378 0.000003732 0.000072472 22 6 -0.000186012 0.000077598 0.000088247 23 6 0.000341338 -0.000202346 0.000309593 24 6 0.000047352 0.000007161 -0.000219431 25 6 0.000053936 -0.000060119 0.000015293 26 6 -0.000010758 -0.000020510 -0.000008460 27 6 0.000006492 0.000012285 0.000005005 28 6 0.000001250 0.000001645 0.000000084 29 6 -0.000001209 0.000000632 0.000000398 30 6 0.000002124 0.000004708 0.000002129 31 6 -0.000003244 -0.000004101 -0.000001548 32 1 0.000001824 -0.000002239 -0.000000776 33 1 0.000003361 -0.000003808 -0.000003127 34 1 0.000003174 0.000001466 -0.000005301 35 1 -0.000009015 -0.000011684 -0.000002117 36 1 -0.000002695 -0.000007142 -0.000000668 37 1 0.000008704 -0.000005375 0.000005506 38 1 0.000001428 0.000000519 -0.000007205 39 1 -0.000009372 -0.000004234 -0.000000503 40 1 0.000005804 -0.000003905 0.000004965 41 1 -0.000000597 -0.000000152 -0.000000644 42 1 -0.000000168 0.000002041 0.000000878 43 1 -0.000000738 0.000000516 0.000000604 44 1 -0.000000241 0.000000388 0.000003844 45 1 0.000003853 -0.000000815 0.000000616 46 1 -0.000001645 0.000000814 -0.000000283 47 1 -0.000001541 0.000001445 -0.000000117 48 1 -0.000001220 0.000002033 0.000001504 ------------------------------------------------------------------- Cartesian Forces: Max 0.015242189 RMS 0.002607562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022338384 RMS 0.001385754 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312173 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24703 -0.00002 0.00000 -0.00004 -0.00004 3.24699 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84017 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46164 -0.00001 0.00000 -0.00002 -0.00002 2.46162 R14 2.60714 -0.00001 0.00000 -0.00002 -0.00002 2.60712 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78694 -0.00003 0.00000 -0.00007 -0.00007 2.78687 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64584 0.00006 0.00000 0.00013 0.00013 2.64597 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61838 -0.00008 0.00000 -0.00017 -0.00017 2.61821 R36 2.04931 -0.00001 0.00000 -0.00001 -0.00001 2.04929 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64356 0.00016 0.00000 0.00035 0.00035 2.64391 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04760 0.00000 0.00000 -0.00001 -0.00001 2.04759 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86184 0.00000 0.00000 0.00001 0.00001 1.86185 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25689 0.00000 0.00000 0.00000 0.00000 2.25690 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95816 -0.00001 0.00000 -0.00003 -0.00003 1.95813 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A17 1.85919 0.00000 0.00000 0.00000 0.00000 1.85919 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93067 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86903 0.00000 0.00000 0.00000 0.00000 1.86903 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90792 0.00000 0.00000 0.00000 0.00000 1.90792 A26 1.92727 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92701 0.00001 0.00000 0.00001 0.00001 1.92702 A29 1.88467 0.00000 0.00000 0.00000 0.00000 1.88467 A30 1.91489 0.00000 0.00000 -0.00001 -0.00001 1.91488 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88968 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14501 -0.00001 0.00000 -0.00001 -0.00001 2.14500 A41 2.15349 0.00000 0.00000 0.00001 0.00001 2.15350 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Item Value Threshold Converged? Maximum Force 0.022338 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032966 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.410682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993879 7.922237 6.673755 2 9 0 -2.010874 10.814066 2.838860 3 9 0 2.401236 9.472860 -0.008445 4 8 0 1.072457 8.392304 4.463317 5 7 0 1.121977 11.162715 5.087403 6 7 0 2.149244 10.897060 5.925662 7 7 0 2.716049 12.532377 4.469942 8 7 0 -0.510374 7.359875 6.486190 9 7 0 3.778822 4.298104 11.973592 10 6 0 3.076210 11.743012 5.516509 11 6 0 1.480465 12.132782 4.228054 12 6 0 -0.103001 10.394501 5.143604 13 6 0 -0.065007 9.168333 4.190301 14 6 0 -1.365517 8.318622 4.370650 15 6 0 -1.374860 7.103693 3.431688 16 6 0 -1.498365 7.858141 5.798834 17 6 0 -2.209859 7.232280 8.038155 18 6 0 -0.890539 7.007409 7.764712 19 6 0 2.999240 4.752723 11.272516 20 6 0 0.110662 6.431973 8.681962 21 6 0 -0.113424 6.390913 10.063492 22 6 0 0.827993 5.838144 10.916593 23 6 0 2.019282 5.323058 10.392545 24 6 0 2.258983 5.366830 9.014829 25 6 0 1.308113 5.918394 8.170486 26 6 0 0.058578 9.653453 2.748514 27 6 0 1.182302 9.326942 1.991557 28 6 0 1.305119 9.802592 0.696196 29 6 0 0.343695 10.604544 0.103885 30 6 0 -0.783082 10.936572 0.847744 31 6 0 -0.904145 10.459991 2.141710 32 1 0 4.044394 11.796935 5.993723 33 1 0 0.818678 12.512003 3.462735 34 1 0 0.912847 7.953514 5.317843 35 1 0 -2.220419 8.956515 4.135617 36 1 0 -2.758706 7.017008 8.942739 37 1 0 -1.021772 6.808594 10.483560 38 1 0 0.648991 5.811732 11.985265 39 1 0 3.183090 4.968481 8.611896 40 1 0 1.487851 5.948583 7.102384 41 1 0 1.956638 8.707032 2.422881 42 1 0 0.474713 10.959249 -0.911132 43 1 0 -1.567158 11.560773 0.436183 44 1 0 -0.941811 11.046397 4.897527 45 1 0 -0.211552 10.058941 6.175358 46 1 0 -0.494404 6.483208 3.611150 47 1 0 -2.270440 6.500980 3.599173 48 1 0 -1.367805 7.426565 2.388244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902590 0.000000 3 F 8.727169 5.419658 0.000000 4 O 4.652105 4.243904 4.788519 0.000000 5 N 5.473342 3.871984 5.519038 2.840266 0.000000 6 N 5.988399 5.180909 6.107821 3.093821 1.352231 7 N 7.662471 5.287421 5.432835 4.454396 2.190503 8 N 2.553278 5.242705 7.424450 2.768263 4.368382 9 N 9.332314 12.626229 13.124216 8.971684 10.079747 10 C 7.265227 5.823330 6.011182 4.043697 2.083244 11 C 6.612859 3.982251 5.086347 3.770013 1.344629 12 C 4.100076 3.021234 5.802088 2.419356 1.447025 13 C 4.037151 2.884654 4.878992 1.403774 2.488228 14 C 2.848328 2.998351 5.890430 2.440847 3.845806 15 C 3.715136 3.810882 5.630840 2.951972 5.044923 16 C 1.733827 4.214452 7.179046 2.945855 4.276977 17 C 1.718231 6.316760 9.540973 4.989862 5.937709 18 C 2.539909 6.325331 8.794100 4.082952 5.337113 19 C 8.192185 11.531161 12.243258 7.957652 9.103171 20 C 3.986472 7.605623 9.487723 4.750254 6.026900 21 C 4.704497 8.681009 10.828935 6.064144 7.004125 22 C 6.078801 9.902966 11.620788 6.944657 7.900439 23 C 6.761428 10.171110 11.204790 6.743329 7.940483 24 C 6.293115 9.276133 9.914594 5.592638 7.092935 25 C 4.976215 7.963009 8.984656 4.463055 6.086292 26 C 5.265179 2.374409 3.622358 2.357752 2.979780 27 C 6.429359 3.622959 2.346721 2.644846 3.599717 28 C 7.599231 4.075524 1.344141 4.029174 4.600671 29 C 7.842025 3.614966 2.350915 4.942646 5.074715 30 C 6.922156 2.342440 3.607685 4.794653 4.653504 31 C 5.598804 1.355078 4.064866 3.684039 3.643638 32 H 8.063064 6.898221 6.642839 4.771379 3.124768 33 H 6.775854 3.358360 4.877497 4.247057 2.133569 34 H 4.135454 4.782914 5.735247 0.973770 3.224253 35 H 2.847826 2.275079 6.228929 3.356896 4.116409 36 H 2.454187 7.227326 10.619788 6.052641 6.863687 37 H 4.432158 8.686977 11.353302 6.567896 7.257584 38 H 6.777675 10.758948 12.661883 7.963565 8.742839 39 H 7.115898 9.719880 9.757612 5.778239 7.418812 40 H 4.915784 7.354701 7.988659 3.620635 5.601890 41 H 6.572173 4.511517 2.587567 2.245933 3.718429 42 H 8.876096 4.501296 2.595320 5.985918 6.036785 43 H 7.360827 2.554861 4.506132 5.764076 5.387369 44 H 4.138399 2.331305 6.141705 3.360063 2.075766 45 H 3.543338 3.865229 6.738662 2.712460 2.044569 46 H 4.206866 4.653219 5.515815 2.612641 5.166217 47 H 3.463580 4.387273 6.608443 3.936853 5.954418 48 H 4.610359 3.477320 4.912952 3.345663 5.238634 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460878 6.421047 0.000000 9 N 9.098307 11.190956 7.608102 0.000000 10 C 1.319965 1.359455 5.745934 9.879991 0.000000 11 C 2.203667 1.320929 5.642984 11.254243 2.087688 12 C 2.436553 3.601580 3.343269 9.944010 3.473460 13 C 3.301951 4.373702 2.956345 9.953580 4.272592 14 C 4.628169 5.867263 2.475070 10.021651 5.724367 15 C 5.747074 6.876345 3.184800 10.363199 6.758831 16 C 4.749333 6.432397 1.302633 8.868494 6.008217 17 C 6.074127 8.067698 2.305022 7.743471 7.392424 18 C 5.267995 7.374840 1.379629 6.845285 6.573846 19 C 8.189274 10.338193 6.482557 1.142774 9.055478 20 C 5.629388 7.857741 2.463352 5.370625 6.857237 21 C 6.522780 8.775609 3.727405 4.814344 7.713221 22 C 7.228259 9.483503 4.871895 3.492328 8.311609 23 C 7.144188 9.356120 5.080097 2.578026 8.130721 24 C 6.335490 8.497645 4.246832 3.493760 7.318593 25 C 5.525744 7.708507 2.867336 4.815948 6.640477 26 C 4.001464 4.279448 4.422039 11.296992 4.597190 27 C 4.344816 4.332387 5.190013 11.474848 4.674352 28 C 5.409041 4.866581 6.541170 12.790553 5.489756 29 C 6.102350 5.329827 7.210488 13.873039 6.169219 30 C 5.863902 5.283070 6.682754 13.735527 6.110798 31 C 4.881855 4.777160 5.351662 12.512591 5.373885 32 H 2.099047 2.151112 6.377768 9.594885 1.080750 33 H 3.231789 2.148231 6.119811 12.192837 3.147346 34 H 3.250013 4.993642 1.934683 8.116330 4.368055 35 H 5.105285 6.104694 3.316430 10.914464 6.142126 36 H 6.945900 8.966502 3.347714 7.701803 8.253509 37 H 6.895312 9.104757 4.067481 5.618581 8.112554 38 H 8.051714 10.291739 5.829297 3.476642 9.105837 39 H 6.590352 8.636344 4.886621 3.479267 7.448967 40 H 5.129282 7.196149 2.522765 5.630390 6.213959 41 H 4.135553 4.404591 4.940796 10.675911 4.476735 42 H 7.039153 6.037737 8.285304 14.876293 6.978298 43 H 6.662323 5.963312 7.440895 14.643690 6.885042 44 H 3.260979 3.971260 4.037380 10.857925 4.124670 45 H 2.517569 4.194900 2.733288 9.095594 3.752274 46 H 5.641625 6.901955 3.005771 9.641865 6.636658 47 H 6.653697 7.874075 3.488610 10.563007 7.729279 48 H 6.076783 6.861533 4.187219 11.320509 6.940247 11 12 13 14 15 11 C 0.000000 12 C 2.523335 0.000000 13 C 3.343332 1.553614 0.000000 14 C 4.761068 2.549643 1.563925 0.000000 15 C 5.837707 3.921441 2.560068 1.535510 0.000000 16 C 5.441814 2.968079 2.521606 1.506453 2.487535 17 C 7.221516 4.776706 4.811930 3.917096 4.683300 18 C 6.663263 4.354632 4.257641 3.669406 4.361071 19 C 10.314863 8.889158 8.890724 8.910807 9.281078 20 C 7.362940 5.316697 5.262465 4.932135 5.497578 21 C 8.340377 6.343038 6.496982 6.139401 6.788233 22 C 9.207863 7.413134 7.558479 7.335777 7.904302 23 C 9.201283 7.600987 7.589349 7.529507 7.946345 24 C 8.324507 6.770734 6.567223 6.589269 6.884256 25 C 7.361461 5.584693 5.318781 5.229545 5.573104 26 C 3.218366 2.512313 1.526226 2.537941 3.003789 27 C 3.600494 3.567504 2.532866 3.628798 3.681833 28 C 4.234921 4.702403 3.806350 4.778711 4.685003 29 C 4.542745 5.063835 4.350694 5.133433 5.126760 30 C 4.240408 4.383008 3.849025 4.427614 4.660250 31 C 3.582936 3.107650 2.563057 3.125140 3.626342 32 H 3.131152 4.459866 5.200870 6.633261 7.613072 33 H 1.080501 2.856331 3.534174 4.814506 5.836300 34 H 4.356159 2.649666 1.924405 2.494278 3.084378 35 H 4.877885 2.750873 2.166485 1.092248 2.154863 36 H 8.146777 5.735299 5.871105 4.953703 5.682801 37 H 8.587172 6.497538 6.788878 6.306030 7.066870 38 H 10.040984 8.268954 8.516925 8.265900 8.884189 39 H 8.569960 7.229740 6.909369 7.064094 7.222783 40 H 6.819541 5.112124 4.610681 4.606643 4.796186 41 H 3.901430 3.806836 2.724633 3.870579 3.832398 42 H 5.366558 6.108397 5.433535 6.185191 6.094778 43 H 4.898315 5.065941 4.698259 5.102180 5.373601 44 H 2.737855 1.090470 2.189996 2.810318 4.228609 45 H 3.309945 1.090368 2.180621 2.759948 4.196963 46 H 6.016508 4.218984 2.780233 2.168968 1.091976 47 H 6.795732 4.716202 3.511145 2.172069 1.092418 48 H 5.800519 4.242685 2.824615 2.173869 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431560 0.000000 18 C 2.226628 1.365995 0.000000 19 C 7.735196 6.613925 5.702515 0.000000 20 C 3.596574 2.537676 1.474747 4.227852 0.000000 21 C 4.717852 3.033962 2.503670 3.719420 1.400188 22 C 5.973590 4.411073 3.775565 2.453392 2.420903 23 C 6.316855 5.203260 4.267271 1.435252 2.792600 24 C 5.537771 4.940076 3.764808 2.454029 2.420871 25 C 4.154957 3.757650 2.486901 3.720389 1.399736 26 C 3.866739 6.244052 5.750184 10.262712 6.751774 27 C 4.882491 7.242632 6.557913 10.505282 7.368228 28 C 6.138186 8.536155 7.911882 11.841865 8.749872 29 C 6.585466 8.991410 8.552835 12.885420 9.541911 30 C 5.873812 8.213372 7.955773 12.697316 9.081033 31 C 4.527393 6.847706 6.598383 11.453425 7.747881 32 H 6.802518 8.008212 7.101375 8.864475 7.175214 33 H 5.699516 7.614591 7.192287 11.222921 8.044152 34 H 2.460568 4.203757 3.183470 7.075042 3.778344 35 H 2.119925 4.266486 4.328733 9.790405 5.698816 36 H 3.490000 1.079744 2.208594 6.611263 2.939990 37 H 4.824453 2.751557 2.729264 4.584495 2.161019 38 H 6.860820 5.076481 4.648964 2.674543 3.403866 39 H 6.178954 5.876892 4.633509 2.675678 3.403900 40 H 3.776657 4.024501 2.686360 4.593951 2.150670 41 H 4.904562 7.146041 6.287313 9.748827 6.910834 42 H 7.650723 10.059174 9.630744 13.904513 10.613964 43 H 6.517074 8.771482 8.654379 13.587776 9.854570 44 H 3.359626 5.100881 4.953464 9.786864 6.059914 45 H 2.577048 3.931063 3.506981 8.027836 4.420609 46 H 2.772064 4.806482 4.205210 8.596317 5.107041 47 H 2.697498 4.499226 4.417274 9.471332 5.613302 48 H 3.440266 5.715619 5.413861 10.254307 6.541098 21 22 23 24 25 21 C 0.000000 22 C 1.385497 0.000000 23 C 2.407701 1.399682 0.000000 24 C 2.788684 2.426227 1.399098 0.000000 25 C 2.414025 2.788918 2.407848 1.386107 0.000000 26 C 8.011408 9.047988 9.001549 7.904658 6.701476 27 C 8.686502 9.589240 9.343886 8.134376 7.057846 28 C 10.069660 10.972740 10.704925 9.475521 8.423302 29 C 10.823929 11.826571 11.685812 10.512226 9.378708 30 C 10.297644 11.400494 11.422259 10.342991 9.120184 31 C 8.940765 10.067788 10.149423 9.120605 7.865515 32 H 7.942011 8.371802 8.084664 7.325368 6.839793 33 H 9.050224 10.005023 10.057069 9.162626 8.116536 34 H 5.100602 5.985649 5.822035 4.708579 3.526403 35 H 6.794222 8.062177 8.386073 7.533763 6.161240 36 H 2.940340 4.260309 5.272625 5.282565 4.282796 37 H 1.084440 2.133289 3.385721 3.872881 3.401636 38 H 2.147077 1.083881 2.157141 3.407859 3.872771 39 H 3.872654 3.407994 2.156591 1.083979 2.147724 40 H 3.395276 3.872441 3.390997 2.142552 1.083540 41 H 8.247940 9.035901 8.658565 7.396090 6.421219 42 H 11.902016 12.893627 12.724993 11.531846 10.420200 43 H 11.023878 12.178844 12.284168 11.251553 9.996152 44 H 7.003353 8.153972 8.468760 7.710690 6.486204 45 H 5.346180 6.432347 6.722341 6.015151 4.840872 46 H 6.464239 7.452137 7.324744 6.166619 4.935142 47 H 6.815589 7.973975 8.120290 7.150615 5.834582 48 H 7.845731 8.948595 8.942367 7.829925 6.547476 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442890 2.786028 2.381063 1.390394 0.000000 31 C 1.394830 2.378993 2.720759 2.393895 1.384245 32 H 5.568898 5.505430 6.288467 7.057419 7.108153 33 H 3.042889 3.527209 3.902727 3.891772 3.447579 34 H 3.197033 3.608752 4.993255 5.876841 5.635300 35 H 2.757463 4.038901 4.997487 5.054260 4.098374 36 H 7.297695 8.317828 9.606228 10.030985 9.208421 37 H 8.312118 9.127657 10.496234 11.136040 10.485520 38 H 10.021226 10.607324 11.991686 12.815282 12.343387 39 H 8.129624 8.174853 9.463282 10.593093 10.565542 40 H 5.892797 6.134103 7.478370 8.483281 8.316110 41 H 2.145782 1.081630 2.146198 3.402922 3.867553 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377688 2.162441 1.083413 44 H 2.749424 3.989116 4.924117 4.982647 4.054380 45 H 3.461308 4.470217 5.690977 6.121174 5.429582 46 H 3.331724 3.677125 4.770068 5.476197 5.249019 47 H 4.010739 4.742564 5.666792 5.990824 5.427437 48 H 2.668968 3.204971 3.956393 4.271659 3.877523 31 32 33 34 35 31 C 0.000000 32 H 6.411978 0.000000 33 H 2.987304 4.162026 0.000000 34 H 4.435281 5.003527 4.922410 0.000000 35 H 2.822886 7.125196 4.725503 3.495859 0.000000 36 H 7.845223 8.821936 8.545355 5.243779 5.211513 37 H 9.106756 8.408818 9.230824 5.633668 6.807841 38 H 10.996096 9.124143 10.842322 7.007950 8.929734 39 H 9.419420 7.363725 9.434460 4.991513 8.070898 40 H 7.119180 6.478291 7.534807 2.744988 5.621443 41 H 3.366898 5.163055 4.105369 3.168296 4.521450 42 H 3.386791 7.818015 4.654038 6.930119 6.061712 43 H 2.135446 7.901363 3.969518 6.556932 4.571075 44 H 2.817769 5.160154 2.702953 3.630751 2.565727 45 H 4.112280 4.600727 3.799634 2.536223 3.067806 46 H 4.259337 7.383294 6.171919 2.656117 3.061281 47 H 4.434493 8.582431 6.759709 3.898333 2.513946 48 H 3.078544 7.835273 5.638876 3.749880 2.474067 36 37 38 39 40 36 H 0.000000 37 H 2.331203 0.000000 38 H 4.724622 2.457703 0.000000 39 H 6.293716 4.956814 4.302598 0.000000 40 H 4.749914 4.297694 4.956303 2.472461 0.000000 41 H 8.221874 8.800543 10.076304 7.333816 5.452206 42 H 11.094821 12.219100 13.886841 11.572064 9.505244 43 H 9.717360 11.127913 13.089847 11.526728 9.234067 44 H 5.991730 7.012071 8.953681 8.231185 6.062372 45 H 4.837328 5.457272 7.248057 6.585825 4.543389 46 H 5.817031 6.900291 8.478445 6.389509 4.050169 47 H 5.390584 7.003469 8.906441 7.564187 5.167434 48 H 6.712954 8.126240 9.938711 8.092383 5.706340 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950550 2.519191 0.000000 44 H 4.471858 5.979520 4.534229 0.000000 45 H 4.539801 7.176340 6.085335 1.772343 0.000000 46 H 3.516389 6.436239 6.083821 4.762105 4.409199 47 H 4.911061 6.910491 6.008379 4.910377 4.851271 48 H 3.562684 5.173066 4.576238 4.425060 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774331 1.771386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321785 0.0730479 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 3127.1224009715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0799398506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000491 0.000266 -0.000398 Rot= 1.000000 -0.000002 0.000016 0.000015 Ang= 0.00 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3616 147. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3664 3465. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390322 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000080 0.000039605 -0.000022010 2 9 0.000001275 0.000003416 -0.000000016 3 9 0.000000779 -0.000000595 -0.000002024 4 8 -0.000000752 0.000000555 -0.000007446 5 7 0.000013804 -0.000018147 -0.000019180 6 7 -0.000002055 0.000004396 0.000003443 7 7 0.000003226 0.000001468 0.000001478 8 7 -0.000004475 0.000024479 0.000003914 9 7 0.029604410 -0.017256238 0.026609579 10 6 0.000001191 0.000000372 0.000000068 11 6 -0.000003867 0.000005985 0.000009427 12 6 -0.000000626 0.000008115 0.000007022 13 6 -0.000005511 0.000013989 0.000006178 14 6 0.000001390 0.000019908 0.000008037 15 6 0.000011223 0.000004137 -0.000000445 16 6 -0.000030572 -0.000014445 -0.000016377 17 6 0.000013264 -0.000025305 -0.000009040 18 6 -0.000022495 0.000008487 0.000011122 19 6 -0.029026287 0.016915846 -0.026093666 20 6 0.000060800 -0.000039019 0.000052996 21 6 -0.000045011 0.000073819 -0.000130881 22 6 0.000362334 -0.000158647 -0.000173712 23 6 -0.000665726 0.000386990 -0.000604769 24 6 -0.000086098 -0.000004093 0.000424609 25 6 -0.000142015 0.000034298 -0.000041843 26 6 -0.000008194 -0.000019319 -0.000006003 27 6 0.000005768 0.000013313 0.000003860 28 6 -0.000002133 0.000002509 0.000001587 29 6 -0.000000057 0.000000327 -0.000000228 30 6 0.000001138 0.000004964 0.000002313 31 6 -0.000003500 -0.000004198 -0.000001004 32 1 0.000002027 -0.000002158 -0.000000794 33 1 0.000003138 -0.000003983 -0.000003090 34 1 -0.000006683 -0.000006818 0.000008382 35 1 -0.000008600 -0.000011961 -0.000003496 36 1 0.000003197 -0.000008451 -0.000004325 37 1 -0.000016589 0.000009442 -0.000012552 38 1 0.000000560 -0.000001633 0.000012615 39 1 0.000009368 -0.000011132 -0.000004787 40 1 -0.000014359 0.000007108 -0.000012732 41 1 -0.000001192 -0.000000289 0.000000136 42 1 -0.000000139 0.000002036 0.000000656 43 1 -0.000000760 0.000000609 0.000000479 44 1 -0.000000091 0.000000621 0.000003860 45 1 0.000002965 -0.000003221 -0.000000589 46 1 -0.000001458 0.000000537 0.000000146 47 1 -0.000001711 0.000002126 0.000001157 48 1 -0.000000819 0.000000197 -0.000002054 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604410 RMS 0.005064321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043385127 RMS 0.002691367 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312147 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27644 R2 3.24699 0.00004 0.00000 0.00004 0.00004 3.24703 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84017 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46162 0.00002 0.00000 0.00002 0.00002 2.46164 R14 2.60712 0.00001 0.00000 0.00001 0.00001 2.60714 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 -0.00001 0.00000 -0.00001 -0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78687 0.00006 0.00000 0.00007 0.00007 2.78694 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64597 -0.00012 0.00000 -0.00013 -0.00013 2.64584 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61821 0.00015 0.00000 0.00017 0.00017 2.61838 R36 2.04929 0.00001 0.00000 0.00002 0.00002 2.04931 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64391 -0.00030 0.00000 -0.00035 -0.00035 2.64356 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04759 0.00001 0.00000 0.00001 0.00001 2.04761 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86185 -0.00001 0.00000 -0.00001 -0.00001 1.86184 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25690 0.00000 0.00000 0.00000 0.00000 2.25690 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95813 0.00002 0.00000 0.00003 0.00003 1.95816 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95462 A16 1.90185 0.00000 0.00000 0.00000 0.00000 1.90185 A17 1.85919 0.00000 0.00000 0.00000 0.00000 1.85919 A18 1.93067 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92946 -0.00001 0.00000 -0.00001 -0.00001 1.92946 A23 1.86903 0.00000 0.00000 0.00000 0.00000 1.86903 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90792 0.00000 0.00000 0.00000 0.00000 1.90791 A26 1.92727 0.00001 0.00000 0.00001 0.00001 1.92728 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92702 -0.00001 0.00000 -0.00002 -0.00002 1.92700 A29 1.88467 0.00001 0.00000 0.00001 0.00001 1.88468 A30 1.91488 0.00001 0.00000 0.00001 0.00001 1.91489 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14500 0.00001 0.00000 0.00002 0.00002 2.14501 A41 2.15350 -0.00001 0.00000 -0.00001 -0.00001 2.15349 A42 1.92607 0.00002 0.00000 0.00002 0.00002 1.92609 A43 2.10991 0.00000 0.00000 -0.00001 -0.00001 2.10990 A44 2.24699 -0.00001 0.00000 -0.00001 -0.00001 2.24697 A45 1.99280 -0.00003 0.00000 -0.00003 -0.00003 1.99277 A46 2.08174 0.00001 0.00000 0.00001 0.00001 2.08175 A47 2.20859 0.00002 0.00000 0.00002 0.00002 2.20862 A48 2.11353 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09056 0.00004 0.00000 0.00005 0.00005 2.09061 A50 2.07910 -0.00009 0.00000 -0.00010 -0.00010 2.07899 A51 2.10655 -0.00001 0.00000 -0.00001 -0.00001 2.10653 A52 2.10013 -0.00001 0.00000 -0.00002 -0.00002 2.10011 A53 2.07636 0.00003 0.00000 0.00003 0.00003 2.07639 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09525 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09347 0.00003 0.00000 0.00003 0.00003 2.09350 A59 2.09785 -0.00007 0.00000 -0.00008 -0.00008 2.09777 A60 2.08835 0.00009 0.00000 0.00011 0.00011 2.08846 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10630 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A64 2.08505 -0.00001 0.00000 -0.00001 -0.00001 2.08504 A65 2.09181 0.00002 0.00000 0.00003 0.00003 2.09184 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14104 0.00002 0.00000 0.00002 0.00002 3.14106 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14235 D1 0.00028 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.12710 0.00001 0.00000 0.00001 0.00001 3.12711 D3 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D4 -3.11322 0.00000 0.00000 0.00001 0.00001 -3.11321 D5 1.25110 0.00000 0.00000 0.00000 0.00000 1.25110 D6 -0.86319 0.00000 0.00000 0.00001 0.00001 -0.86318 D7 -2.96353 0.00000 0.00000 0.00000 0.00000 -2.96353 D8 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D9 3.08532 0.00000 0.00000 0.00001 0.00001 3.08532 D10 -0.00673 0.00000 0.00000 0.00000 0.00000 -0.00672 D11 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D12 -3.07985 -0.00001 0.00000 -0.00001 -0.00001 -3.07986 D13 0.06863 -0.00001 0.00000 -0.00001 -0.00001 0.06862 D14 -1.58841 0.00000 0.00000 -0.00001 -0.00001 -1.58841 D15 2.55306 -0.00001 0.00000 -0.00001 -0.00001 2.55306 D16 0.50884 -0.00001 0.00000 -0.00001 -0.00001 0.50883 D17 1.47794 0.00000 0.00000 0.00000 0.00000 1.47795 D18 -0.66377 0.00000 0.00000 0.00000 0.00000 -0.66377 D19 -2.70800 0.00000 0.00000 0.00000 0.00000 -2.70799 D20 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D21 3.13196 0.00000 0.00000 0.00000 0.00000 3.13196 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D24 0.00466 0.00000 0.00000 0.00000 0.00000 0.00466 D25 3.13904 0.00000 0.00000 0.00000 0.00000 3.13904 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D27 -3.13517 -0.00001 0.00000 -0.00001 -0.00001 -3.13518 D28 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D29 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D30 0.94553 0.00000 0.00000 0.00000 0.00000 0.94553 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09881 0.00000 0.00000 0.00000 0.00000 -1.09880 D33 3.07080 0.00000 0.00000 0.00000 0.00000 3.07080 D34 -1.08957 0.00000 0.00000 0.00000 0.00000 -1.08958 D35 1.02646 0.00000 0.00000 0.00000 0.00000 1.02647 D36 -1.11713 0.00000 0.00000 0.00000 0.00000 -1.11712 D37 1.00569 0.00000 0.00000 0.00000 0.00000 1.00568 D38 3.12172 0.00000 0.00000 0.00000 0.00000 3.12173 D39 -1.03993 0.00000 0.00000 0.00000 0.00000 -1.03993 D40 1.09198 0.00000 0.00000 0.00000 0.00000 1.09198 D41 -3.12832 0.00000 0.00000 0.00000 0.00000 -3.12832 D42 3.12956 0.00000 0.00000 0.00000 0.00000 3.12956 D43 -1.02171 0.00000 0.00000 0.00000 0.00000 -1.02171 D44 1.04117 0.00000 0.00000 0.00000 0.00000 1.04117 D45 1.02521 0.00000 0.00000 0.00000 0.00000 1.02521 D46 -3.12607 0.00000 0.00000 0.00000 0.00000 -3.12607 D47 -1.06319 0.00000 0.00000 0.00000 0.00000 -1.06319 D48 -0.02908 -0.00001 0.00000 -0.00001 -0.00001 -0.02910 D49 -3.13859 0.00000 0.00000 -0.00001 -0.00001 -3.13859 D50 2.04361 -0.00001 0.00000 -0.00001 -0.00001 2.04360 D51 -1.06589 0.00000 0.00000 0.00000 0.00000 -1.06589 D52 -2.13082 -0.00001 0.00000 -0.00001 -0.00001 -2.13083 D53 1.04286 0.00000 0.00000 0.00000 0.00000 1.04286 D54 1.00565 -0.00001 0.00000 -0.00001 -0.00001 1.00564 D55 3.10249 -0.00001 0.00000 -0.00001 -0.00001 3.10248 D56 -1.08952 -0.00001 0.00000 -0.00001 -0.00001 -1.08952 D57 -1.13326 0.00001 0.00000 0.00001 0.00001 -1.13326 D58 0.96358 0.00001 0.00000 0.00001 0.00001 0.96359 D59 3.05476 0.00001 0.00000 0.00001 0.00001 3.05476 D60 3.08338 0.00000 0.00000 0.00000 0.00000 3.08338 D61 -1.10296 0.00000 0.00000 0.00000 0.00000 -1.10296 D62 0.98821 0.00000 0.00000 0.00000 0.00000 0.98821 D63 2.37346 -0.00002 0.00000 -0.00002 -0.00002 2.37343 D64 -0.78433 -0.00001 0.00000 -0.00001 -0.00001 -0.78434 D65 -1.76089 -0.00002 0.00000 -0.00002 -0.00002 -1.76091 D66 1.36451 -0.00001 0.00000 -0.00001 -0.00001 1.36450 D67 0.31364 -0.00002 0.00000 -0.00002 -0.00002 0.31362 D68 -2.84414 -0.00001 0.00000 -0.00001 -0.00001 -2.84415 D69 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0.00000 0.00000 -3.11583 D88 0.01617 0.00000 0.00000 0.00000 0.00000 0.01617 D89 3.13862 0.00000 0.00000 -0.00001 -0.00001 3.13861 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00659 0.00000 0.00000 0.00000 0.00000 0.00659 D92 -3.13120 0.00000 0.00000 0.00000 0.00000 -3.13120 D93 3.14104 0.00001 0.00000 0.00001 0.00001 3.14104 D94 0.00225 0.00001 0.00000 0.00001 0.00001 0.00226 D95 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D96 3.14004 0.00000 0.00000 0.00000 0.00000 3.14004 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13523 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D100 0.00354 0.00000 0.00000 0.00000 0.00000 0.00354 D101 -3.10957 0.00001 0.00000 0.00001 0.00001 -3.10956 D102 0.02604 0.00000 0.00000 0.00000 0.00000 0.02604 D103 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D104 3.13726 0.00000 0.00000 0.00000 0.00000 3.13726 D105 -0.02271 0.00000 0.00000 0.00000 0.00000 -0.02271 D106 3.10838 -0.00001 0.00000 -0.00001 -0.00001 3.10837 D107 -3.13316 0.00000 0.00000 0.00000 0.00000 -3.13316 D108 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00398 0.00000 0.00000 0.00000 0.00000 0.00398 D112 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D116 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D121 3.13222 0.00000 0.00000 0.00000 0.00000 3.13221 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032979 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.069155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994453 7.922718 6.673137 2 9 0 -2.010949 10.814437 2.838248 3 9 0 2.401386 9.472946 -0.008576 4 8 0 1.072052 8.392462 4.463036 5 7 0 1.121710 11.162875 5.087115 6 7 0 2.148876 10.897157 5.925478 7 7 0 2.715936 12.532430 4.469807 8 7 0 -0.510983 7.360169 6.485744 9 7 0 3.796273 4.287450 11.990005 10 6 0 3.075939 11.743046 5.516414 11 6 0 1.480349 12.132915 4.227798 12 6 0 -0.103329 10.394746 5.143198 13 6 0 -0.065327 9.168572 4.189905 14 6 0 -1.365908 8.318952 4.370134 15 6 0 -1.375247 7.104020 3.431175 16 6 0 -1.498902 7.858498 5.798312 17 6 0 -2.210546 7.232713 8.037606 18 6 0 -0.891225 7.007738 7.764262 19 6 0 2.998678 4.752619 11.272672 20 6 0 0.109917 6.432237 8.681595 21 6 0 -0.114143 6.391235 10.063060 22 6 0 0.827312 5.838369 10.916203 23 6 0 2.018435 5.323202 10.392337 24 6 0 2.258098 5.366904 9.014798 25 6 0 1.307299 5.918531 8.170274 26 6 0 0.058437 9.653684 2.748129 27 6 0 1.182222 9.327104 1.991293 28 6 0 1.305212 9.802748 0.695946 29 6 0 0.343905 10.604764 0.103532 30 6 0 -0.782931 10.936863 0.847269 31 6 0 -0.904168 10.460288 2.141221 32 1 0 4.044078 11.796907 5.993725 33 1 0 0.818664 12.512175 3.462410 34 1 0 0.912317 7.953684 5.317553 35 1 0 -2.220750 8.956896 4.135019 36 1 0 -2.759461 7.017491 8.942158 37 1 0 -1.022461 6.809013 10.483116 38 1 0 0.648288 5.812020 11.984880 39 1 0 3.182193 4.968445 8.611925 40 1 0 1.487112 5.948635 7.102177 41 1 0 1.956471 8.707144 2.422701 42 1 0 0.475058 10.959463 -0.911470 43 1 0 -1.566921 11.561116 0.435623 44 1 0 -0.942070 11.046700 4.897038 45 1 0 -0.212004 10.059195 6.174943 46 1 0 -0.494847 6.483479 3.610719 47 1 0 -2.270880 6.501367 3.598585 48 1 0 -1.368078 7.426885 2.387729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902621 0.000000 3 F 8.727174 5.419659 0.000000 4 O 4.652061 4.243912 4.788516 0.000000 5 N 5.473288 3.871996 5.519012 2.840269 0.000000 6 N 5.988331 5.180923 6.107793 3.093830 1.352231 7 N 7.662418 5.287431 5.432799 4.454407 2.190504 8 N 2.553272 5.242718 7.424414 2.768209 4.368343 9 N 9.359392 12.652274 13.145380 8.995986 10.103200 10 C 7.265162 5.823342 6.011148 4.043709 2.083245 11 C 6.612813 3.982260 5.086316 3.770017 1.344628 12 C 4.100028 3.021249 5.802077 2.419356 1.447027 13 C 4.037124 2.884665 4.878992 1.403773 2.488229 14 C 2.848330 2.998366 5.890442 2.440837 3.845803 15 C 3.715159 3.810889 5.630866 2.951964 5.044921 16 C 1.733815 4.214469 7.179042 2.945825 4.276952 17 C 1.718253 6.316795 9.540943 4.989791 5.937634 18 C 2.539943 6.325373 8.794063 4.082892 5.337057 19 C 8.192855 11.531761 12.243562 7.958109 9.103599 20 C 3.986547 7.605685 9.487666 4.750203 6.026852 21 C 4.704594 8.681042 10.828789 6.064012 7.003992 22 C 6.078981 9.903047 11.620613 6.944542 7.900336 23 C 6.761581 10.171227 11.204732 6.743338 7.940484 24 C 6.293239 9.276322 9.914706 5.592785 7.093049 25 C 4.976269 7.963113 8.984681 4.463104 6.086334 26 C 5.265175 2.374411 3.622361 2.357753 2.979775 27 C 6.429353 3.622959 2.346723 2.644844 3.599698 28 C 7.599239 4.075524 1.344143 4.029172 4.600649 29 C 7.842048 3.614966 2.350916 4.942646 5.074699 30 C 6.922185 2.342438 3.607686 4.794654 4.653496 31 C 5.598823 1.355077 4.064868 3.684042 3.643638 32 H 8.062994 6.898234 6.642804 4.771393 3.124769 33 H 6.775821 3.358363 4.877465 4.247057 2.133568 34 H 4.135386 4.782922 5.735253 0.973777 3.224260 35 H 2.847838 2.275102 6.228951 3.356892 4.116414 36 H 2.454203 7.227363 10.619756 6.052567 6.863603 37 H 4.432272 8.687032 11.353188 6.567775 7.257438 38 H 6.777849 10.759024 12.661703 7.963442 8.742709 39 H 7.116009 9.720066 9.757726 5.778397 7.418951 40 H 4.915842 7.354831 7.988709 3.620723 5.601990 41 H 6.572152 4.511517 2.587568 2.245927 3.718406 42 H 8.876125 4.501294 2.595320 5.985917 6.036766 43 H 7.360867 2.554858 4.506132 5.764078 5.387366 44 H 4.138366 2.331323 6.141698 3.360063 2.075767 45 H 3.543269 3.865245 6.738650 2.712457 2.044571 46 H 4.206881 4.653222 5.515829 2.612629 5.166212 47 H 3.463620 4.387283 6.608477 3.936840 5.954414 48 H 4.610387 3.477321 4.912993 3.345665 5.238640 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460833 6.421005 0.000000 9 N 9.120342 11.211610 7.634850 0.000000 10 C 1.319965 1.359454 5.745888 9.900110 0.000000 11 C 2.203666 1.320930 5.642945 11.276821 2.087687 12 C 2.436556 3.601584 3.343243 9.969189 3.473464 13 C 3.301956 4.373707 2.956317 9.978921 4.272598 14 C 4.628168 5.867264 2.475070 10.048062 5.724368 15 C 5.747075 6.876349 3.184801 10.388996 6.758835 16 C 4.749306 6.432374 1.302643 8.895410 6.008191 17 C 6.074025 8.067615 2.305001 7.770322 7.392322 18 C 5.267914 7.374772 1.379637 6.872373 6.573762 19 C 8.189628 10.338490 6.483187 1.169233 9.055747 20 C 5.629302 7.857662 2.463399 5.397676 6.857139 21 C 6.522590 8.775426 3.727399 4.840494 7.713008 22 C 7.228085 9.483321 4.871948 3.517546 8.311393 23 C 7.144146 9.356059 5.080222 2.605001 8.130642 24 C 6.335576 8.497724 4.247002 3.518957 7.318657 25 C 5.525765 7.708527 2.867422 4.842082 6.640485 26 C 4.001462 4.279446 4.422015 11.321667 4.597190 27 C 4.344801 4.332370 5.189978 11.498069 4.674336 28 C 5.409020 4.866553 6.541140 12.813261 5.489731 29 C 6.102333 5.329803 7.210470 13.896602 6.169198 30 C 5.863896 5.283057 6.682747 13.760246 6.110788 31 C 4.881857 4.777158 5.351655 12.537807 5.373886 32 H 2.099048 2.151112 6.377720 9.612945 1.080750 33 H 3.231787 2.148232 6.119778 12.216060 3.147345 34 H 3.250028 4.993659 1.934610 8.141258 4.368075 35 H 5.105289 6.104703 3.316436 10.941165 6.142133 36 H 6.945785 8.966406 3.347692 7.727881 8.253392 37 H 6.895097 9.104559 4.067476 5.643509 8.112317 38 H 8.051506 10.291521 5.829337 3.497735 9.105582 39 H 6.590476 8.636458 4.886771 3.500325 7.449074 40 H 5.129369 7.196231 2.522856 5.655318 6.214034 41 H 4.135532 4.404571 4.940749 10.698218 4.476715 42 H 7.039133 6.037707 8.285287 14.899472 6.978272 43 H 6.662319 5.963301 7.440896 14.668804 6.885034 44 H 3.260980 3.971263 4.037368 10.883452 4.124672 45 H 2.517572 4.194903 2.733263 9.121089 3.752278 46 H 5.641625 6.901954 3.005764 9.666886 6.636658 47 H 6.653694 7.874077 3.488620 10.589037 7.729279 48 H 6.076793 6.861546 4.187218 11.345937 6.940260 11 12 13 14 15 11 C 0.000000 12 C 2.523336 0.000000 13 C 3.343333 1.553613 0.000000 14 C 4.761067 2.549638 1.563921 0.000000 15 C 5.837707 3.921438 2.560066 1.535509 0.000000 16 C 5.441792 2.968056 2.521588 1.506452 2.487542 17 C 7.221448 4.776652 4.811893 3.917100 4.683320 18 C 6.663211 4.354604 4.257621 3.669429 4.361099 19 C 10.315248 8.889685 8.891252 8.911419 9.281669 20 C 7.362888 5.316691 5.262463 4.932185 5.497628 21 C 8.340238 6.342969 6.496917 6.139415 6.788250 22 C 9.207743 7.413113 7.558449 7.335839 7.904352 23 C 9.201265 7.601046 7.589407 7.529623 7.946456 24 C 8.324612 6.770880 6.567388 6.589455 6.884447 25 C 7.361497 5.584762 5.318854 5.229639 5.573194 26 C 3.218360 2.512309 1.526227 2.537946 3.003796 27 C 3.600474 3.567493 2.532865 3.628805 3.681849 28 C 4.234894 4.702393 3.806350 4.778722 4.685026 29 C 4.542722 5.063829 4.350697 5.133449 5.126783 30 C 4.240395 4.383008 3.849029 4.427630 4.660268 31 C 3.582933 3.107653 2.563062 3.125152 3.626352 32 H 3.131151 4.459870 5.200877 6.633263 7.613076 33 H 1.080501 2.856331 3.534171 4.814503 5.836297 34 H 4.356168 2.649664 1.924404 2.494260 3.084363 35 H 4.877893 2.750874 2.166487 1.092248 2.154860 36 H 8.146701 5.735240 5.871065 4.953704 5.682821 37 H 8.587025 6.497461 6.788824 6.306062 7.066920 38 H 10.040835 8.268913 8.516885 8.265958 8.884246 39 H 8.570092 7.229900 6.909538 7.064270 7.222957 40 H 6.819635 5.112241 4.610791 4.606754 4.796276 41 H 3.901407 3.806821 2.724628 3.870581 3.832411 42 H 5.366533 6.108391 5.433538 6.185208 6.094804 43 H 4.898306 5.065944 4.698264 5.102197 5.373619 44 H 2.737856 1.090470 2.189995 2.810317 4.228608 45 H 3.309947 1.090368 2.180619 2.759941 4.196957 46 H 6.016503 4.218980 2.780228 2.168968 1.091976 47 H 6.795732 4.716197 3.511141 2.172068 1.092418 48 H 5.800527 4.242688 2.824619 2.173872 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431559 0.000000 18 C 2.226662 1.365993 0.000000 19 C 7.735847 6.614570 5.703144 0.000000 20 C 3.596643 2.537722 1.474784 4.228444 0.000000 21 C 4.717891 3.034049 2.503678 3.719930 1.400118 22 C 5.973692 4.411247 3.775649 2.453722 2.420911 23 C 6.316997 5.203390 4.267384 1.435769 2.792676 24 C 5.537948 4.940134 3.764892 2.454343 2.420876 25 C 4.155050 3.757646 2.486911 3.720885 1.399666 26 C 3.866732 6.244033 5.750172 10.263201 6.751769 27 C 4.882481 7.242599 6.557881 10.505685 7.368190 28 C 6.138184 8.536134 7.911858 11.842245 8.749838 29 C 6.585472 8.991411 8.552832 12.885850 9.541902 30 C 5.873822 8.213389 7.955787 12.697814 9.081052 31 C 4.527398 6.847716 6.598398 11.453955 7.747906 32 H 6.802491 8.008098 7.101278 8.864656 7.175092 33 H 5.699497 7.614542 7.192251 11.223340 8.044120 34 H 2.460522 4.203660 3.183389 7.075533 3.778284 35 H 2.119926 4.266508 4.328770 9.791040 5.698882 36 H 3.489995 1.079742 2.208583 6.611891 2.940025 37 H 4.824500 2.751652 2.729264 4.584944 2.160953 38 H 6.860913 5.076640 4.649028 2.674678 3.403852 39 H 6.179116 5.876936 4.633571 2.675787 3.403883 40 H 3.776760 4.024495 2.686363 4.594379 2.150604 41 H 4.904545 7.145987 6.287259 9.749177 6.910769 42 H 7.650731 10.059179 9.630742 13.904923 10.613953 43 H 6.517089 8.771515 8.654407 13.588303 9.854605 44 H 3.359612 5.100852 4.953460 9.787424 6.059935 45 H 2.577019 3.930990 3.506945 8.028392 4.420607 46 H 2.772069 4.806486 4.205221 8.596867 5.107069 47 H 2.697509 4.499268 4.417321 9.471957 5.613373 48 H 3.440274 5.715642 5.413888 10.254876 6.541143 21 22 23 24 25 21 C 0.000000 22 C 1.385587 0.000000 23 C 2.407698 1.399502 0.000000 24 C 2.788483 2.425854 1.398914 0.000000 25 C 2.413832 2.788716 2.407840 1.386193 0.000000 26 C 8.011340 9.047941 9.001587 7.904817 6.701543 27 C 8.686386 9.589121 9.343876 8.134513 7.057891 28 C 10.069548 10.972617 10.704906 9.475653 8.423344 29 C 10.823855 11.826498 11.685823 10.512373 9.378766 30 C 10.297612 11.400481 11.422310 10.343154 9.120260 31 C 8.940742 10.067794 10.149491 9.120775 7.865598 32 H 7.941762 8.371532 8.084545 7.325403 6.839783 33 H 9.050117 10.004938 10.057071 9.162744 8.116581 34 H 5.100461 5.985538 5.822059 4.708734 3.526454 35 H 6.794268 8.062279 8.386206 7.533947 6.161337 36 H 2.940463 4.260531 5.272753 5.282576 4.282762 37 H 1.084448 2.133395 3.385694 3.872687 3.401467 38 H 2.147134 1.083889 2.156952 3.407492 3.872578 39 H 3.872461 3.407628 2.156397 1.083987 2.147777 40 H 3.395106 3.872246 3.390962 2.142650 1.083546 41 H 8.247786 9.035732 8.658522 7.396210 6.421245 42 H 11.901940 12.893546 12.724995 11.531988 10.420254 43 H 11.023873 12.178865 12.284238 11.251724 9.996237 44 H 7.003328 8.154003 8.468844 7.710843 6.486282 45 H 5.346117 6.432348 6.722418 6.015295 4.840943 46 H 6.464221 7.452139 7.324833 6.166808 4.935225 47 H 6.815649 7.974076 8.120428 7.150805 5.834673 48 H 7.845740 8.948631 8.942466 7.830117 6.547565 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381062 1.390394 0.000000 31 C 1.394831 2.378993 2.720760 2.393896 1.384245 32 H 5.568899 5.505416 6.288443 7.057398 7.108144 33 H 3.042879 3.527186 3.902697 3.891745 3.447561 34 H 3.197037 3.608758 4.993260 5.876847 5.635305 35 H 2.757475 4.038915 4.997509 5.054287 4.098402 36 H 7.297674 8.317793 9.606207 10.030988 9.208440 37 H 8.312070 9.127566 10.496152 11.135998 10.485517 38 H 10.021172 10.607200 11.991559 12.815206 12.343371 39 H 8.129785 8.174995 9.463417 10.593239 10.565704 40 H 5.892897 6.134178 7.478440 8.483366 8.316213 41 H 2.145781 1.081630 2.146199 3.402922 3.867552 42 H 3.907851 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377688 2.162441 1.083413 44 H 2.749421 3.989108 4.924111 4.982645 4.054383 45 H 3.461305 4.470207 5.690968 6.121170 5.429583 46 H 3.331724 3.677132 4.770079 5.476208 5.249026 47 H 4.010748 4.742583 5.666821 5.990857 5.427464 48 H 2.668983 3.205000 3.956429 4.271692 3.877546 31 32 33 34 35 31 C 0.000000 32 H 6.411979 0.000000 33 H 2.987295 4.162026 0.000000 34 H 4.435286 5.003549 4.922415 0.000000 35 H 2.822908 7.125203 4.725510 3.495844 0.000000 36 H 7.845234 8.821803 8.545300 5.243679 5.211533 37 H 9.106757 8.408539 9.230715 5.633532 6.807909 38 H 10.996097 9.123826 10.842214 7.007831 8.929835 39 H 9.419590 7.363810 9.434597 4.991680 8.071072 40 H 7.119292 6.478351 7.534904 2.745085 5.621556 41 H 3.366898 5.163037 4.105346 3.168300 4.521459 42 H 3.386792 7.817988 4.654010 6.930125 6.061742 43 H 2.135446 7.901355 3.969505 6.556938 4.571104 44 H 2.817773 5.160155 2.702954 3.630748 2.565731 45 H 4.112284 4.600731 3.799634 2.536217 3.067802 46 H 4.259339 7.383297 6.171911 2.656105 3.061278 47 H 4.434509 8.582432 6.759708 3.898310 2.513941 48 H 3.078556 7.835288 5.638879 3.749878 2.474067 36 37 38 39 40 36 H 0.000000 37 H 2.331348 0.000000 38 H 4.724836 2.457782 0.000000 39 H 6.293718 4.956628 4.302223 0.000000 40 H 4.749880 4.297553 4.956116 2.472531 0.000000 41 H 8.221816 8.800411 10.076129 7.333945 5.452262 42 H 11.094829 12.219058 13.886758 11.572205 9.505324 43 H 9.717397 11.127940 13.089867 11.526895 9.234176 44 H 5.991696 7.012041 8.953693 8.231349 6.062494 45 H 4.837248 5.457186 7.248033 6.585984 4.543508 46 H 5.817034 6.900304 8.478455 6.389680 4.050247 47 H 5.390627 7.003568 8.906553 7.564352 5.167511 48 H 6.712979 8.126286 9.938755 8.092559 5.706431 41 42 43 44 45 41 H 0.000000 42 H 4.287682 0.000000 43 H 4.950549 2.519191 0.000000 44 H 4.471846 5.979518 4.534236 0.000000 45 H 4.539785 7.176335 6.085340 1.772344 0.000000 46 H 3.516395 6.436252 6.083829 4.762102 4.409194 47 H 4.911075 6.910528 6.008407 4.910374 4.851261 48 H 3.562712 5.173101 4.576256 4.425063 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774332 1.771387 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320319 0.0729961 0.0654987 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2438982546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.2014471869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000587 -0.000233 0.000352 Rot= 1.000000 0.000000 -0.000015 -0.000017 Ang= 0.00 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2412 615. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3019 2992. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438278 A.U. after 11 cycles NFock= 11 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 0.000008895 0.000014638 0.000023522 2 9 0.000000712 0.000001899 0.000002165 3 9 -0.000002262 0.000000123 0.000000315 4 8 -0.000005140 -0.000006189 0.000002827 5 7 0.000011374 -0.000020031 -0.000018393 6 7 -0.000001080 0.000002843 0.000005100 7 7 -0.000000221 -0.000000186 0.000001304 8 7 0.000008292 0.000008214 0.000005575 9 7 -0.015242257 0.008881280 -0.013704182 10 6 0.000001036 -0.000000535 0.000000976 11 6 -0.000002542 0.000008959 0.000007018 12 6 0.000002252 0.000010877 0.000006460 13 6 -0.000000733 0.000019974 0.000004326 14 6 0.000000534 0.000024132 0.000004320 15 6 0.000009871 -0.000001589 0.000002479 16 6 0.000006333 -0.000027676 -0.000003667 17 6 -0.000015260 -0.000013980 -0.000004213 18 6 0.000014896 0.000009637 -0.000002149 19 6 0.014945457 -0.008711872 0.013433826 20 6 -0.000035740 0.000008196 -0.000028534 21 6 0.000043290 0.000003531 0.000072441 22 6 -0.000186058 0.000077526 0.000088240 23 6 0.000341370 -0.000202300 0.000309596 24 6 0.000047210 0.000006869 -0.000219466 25 6 0.000053949 -0.000060058 0.000015309 26 6 -0.000010576 -0.000019903 -0.000008242 27 6 0.000006410 0.000012131 0.000004953 28 6 0.000001200 0.000001556 0.000000047 29 6 -0.000001178 0.000000687 0.000000421 30 6 0.000002017 0.000004522 0.000002051 31 6 -0.000003146 -0.000003940 -0.000001483 32 1 0.000001819 -0.000002227 -0.000000766 33 1 0.000003303 -0.000003687 -0.000003015 34 1 0.000003022 0.000001207 -0.000005466 35 1 -0.000008860 -0.000011529 -0.000002279 36 1 -0.000002640 -0.000006851 -0.000000566 37 1 0.000008761 -0.000005276 0.000005526 38 1 0.000001403 0.000000465 -0.000007210 39 1 -0.000009240 -0.000003957 -0.000000471 40 1 0.000005894 -0.000003733 0.000004989 41 1 -0.000000630 -0.000000211 -0.000000669 42 1 -0.000000200 0.000001984 0.000000854 43 1 -0.000000707 0.000000570 0.000000627 44 1 -0.000000214 0.000000393 0.000003780 45 1 0.000003808 -0.000000778 0.000000621 46 1 -0.000001652 0.000000809 -0.000000278 47 1 -0.000001546 0.000001452 -0.000000123 48 1 -0.000001224 0.000002035 0.000001504 ------------------------------------------------------------------- Cartesian Forces: Max 0.015242257 RMS 0.002607567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022338430 RMS 0.001385756 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312171 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24703 -0.00002 0.00000 -0.00004 -0.00004 3.24699 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84017 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46164 -0.00001 0.00000 -0.00002 -0.00002 2.46162 R14 2.60714 -0.00001 0.00000 -0.00002 -0.00002 2.60712 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93591 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78694 -0.00003 0.00000 -0.00007 -0.00007 2.78687 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64584 0.00006 0.00000 0.00013 0.00013 2.64597 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61838 -0.00008 0.00000 -0.00017 -0.00017 2.61821 R36 2.04931 -0.00001 0.00000 -0.00001 -0.00001 2.04929 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64356 0.00016 0.00000 0.00035 0.00035 2.64391 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04761 0.00000 0.00000 -0.00001 -0.00001 2.04759 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86184 0.00000 0.00000 0.00001 0.00001 1.86185 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25690 0.00000 0.00000 0.00000 0.00000 2.25690 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95816 -0.00001 0.00000 -0.00003 -0.00003 1.95813 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95462 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90185 0.00000 0.00000 0.00000 0.00000 1.90186 A17 1.85919 0.00000 0.00000 0.00000 0.00000 1.85919 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92946 0.00000 0.00000 0.00000 0.00000 1.92946 A23 1.86903 0.00000 0.00000 0.00000 0.00000 1.86903 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90791 0.00000 0.00000 0.00000 0.00000 1.90791 A26 1.92728 0.00000 0.00000 0.00000 0.00000 1.92727 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92700 0.00001 0.00000 0.00001 0.00001 1.92702 A29 1.88468 0.00000 0.00000 0.00000 0.00000 1.88467 A30 1.91489 0.00000 0.00000 -0.00001 -0.00001 1.91489 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14501 -0.00001 0.00000 -0.00001 -0.00001 2.14500 A41 2.15349 0.00000 0.00000 0.00001 0.00001 2.15350 A42 1.92609 -0.00001 0.00000 -0.00002 -0.00002 1.92607 A43 2.10990 0.00000 0.00000 0.00001 0.00001 2.10991 A44 2.24697 0.00000 0.00000 0.00001 0.00001 2.24698 A45 1.99277 0.00002 0.00000 0.00004 0.00004 1.99281 A46 2.08175 -0.00001 0.00000 -0.00001 -0.00001 2.08174 A47 2.20862 -0.00001 0.00000 -0.00002 -0.00002 2.20859 A48 2.11358 -0.00002 0.00000 -0.00005 -0.00005 2.11353 A49 2.09061 -0.00002 0.00000 -0.00005 -0.00005 2.09056 A50 2.07899 0.00005 0.00000 0.00011 0.00011 2.07910 A51 2.10653 0.00001 0.00000 0.00001 0.00001 2.10655 A52 2.10011 0.00001 0.00000 0.00001 0.00001 2.10012 A53 2.07639 -0.00001 0.00000 -0.00003 -0.00003 2.07636 A54 2.08828 -0.00005 0.00000 -0.00011 -0.00011 2.08817 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09520 0.00002 0.00000 0.00006 0.00006 2.09526 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09350 -0.00002 0.00000 -0.00003 -0.00003 2.09347 A59 2.09777 0.00004 0.00000 0.00009 0.00009 2.09785 A60 2.08846 -0.00005 0.00000 -0.00011 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2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14106 -0.00001 0.00000 -0.00002 -0.00002 3.14104 A85 3.14235 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.12711 0.00001 0.00000 0.00002 0.00002 3.12713 D3 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D4 -3.11321 0.00000 0.00000 0.00001 0.00001 -3.11320 D5 1.25110 0.00000 0.00000 0.00000 0.00000 1.25110 D6 -0.86318 0.00000 0.00000 0.00000 0.00000 -0.86319 D7 -2.96353 0.00000 0.00000 0.00000 0.00000 -2.96353 D8 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D9 3.08532 0.00000 0.00000 0.00001 0.00001 3.08533 D10 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D11 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D12 -3.07986 -0.00001 0.00000 -0.00001 -0.00001 -3.07987 D13 0.06862 -0.00001 0.00000 -0.00002 -0.00002 0.06860 D14 -1.58841 -0.00001 0.00000 -0.00001 -0.00001 -1.58842 D15 2.55306 -0.00001 0.00000 -0.00001 -0.00001 2.55304 D16 0.50883 -0.00001 0.00000 -0.00001 -0.00001 0.50882 D17 1.47795 0.00000 0.00000 0.00000 0.00000 1.47795 D18 -0.66377 0.00000 0.00000 0.00000 0.00000 -0.66377 D19 -2.70799 0.00000 0.00000 0.00000 0.00000 -2.70799 D20 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D21 3.13196 0.00000 0.00000 0.00000 0.00000 3.13196 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D24 0.00466 0.00000 0.00000 0.00000 0.00000 0.00465 D25 3.13904 0.00000 0.00000 0.00000 0.00000 3.13905 D26 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D27 -3.13518 -0.00001 0.00000 -0.00002 -0.00002 -3.13520 D28 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D29 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13637 D30 0.94553 0.00000 0.00000 0.00000 0.00000 0.94553 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09880 0.00000 0.00000 0.00000 0.00000 -1.09880 D33 3.07080 0.00000 0.00000 0.00000 0.00000 3.07080 D34 -1.08958 0.00000 0.00000 0.00000 0.00000 -1.08957 D35 1.02647 0.00000 0.00000 0.00000 0.00000 1.02647 D36 -1.11712 0.00000 0.00000 0.00000 0.00000 -1.11713 D37 1.00568 0.00000 0.00000 0.00001 0.00001 1.00569 D38 3.12173 0.00000 0.00000 0.00000 0.00000 3.12173 D39 -1.03993 0.00000 0.00000 0.00000 0.00000 -1.03993 D40 1.09198 0.00000 0.00000 0.00000 0.00000 1.09199 D41 -3.12832 0.00000 0.00000 0.00000 0.00000 -3.12832 D42 3.12956 0.00000 0.00000 0.00000 0.00000 3.12956 D43 -1.02171 0.00000 0.00000 0.00000 0.00000 -1.02171 D44 1.04117 0.00000 0.00000 0.00000 0.00000 1.04117 D45 1.02521 0.00000 0.00000 0.00000 0.00000 1.02521 D46 -3.12607 0.00000 0.00000 0.00000 0.00000 -3.12606 D47 -1.06319 0.00000 0.00000 0.00000 0.00000 -1.06319 D48 -0.02910 -0.00001 0.00000 -0.00002 -0.00002 -0.02912 D49 -3.13859 0.00000 0.00000 -0.00001 -0.00001 -3.13860 D50 2.04360 -0.00001 0.00000 -0.00002 -0.00002 2.04358 D51 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0.00000 0.00000 0.00000 -0.01445 D70 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D71 3.10466 -0.00001 0.00000 -0.00001 -0.00001 3.10465 D72 -0.02637 0.00000 0.00000 -0.00001 -0.00001 -0.02638 D73 2.84074 -0.00003 0.00000 -0.00008 -0.00008 2.84067 D74 -0.29901 -0.00003 0.00000 -0.00008 -0.00008 -0.29909 D75 -0.31189 -0.00004 0.00000 -0.00008 -0.00008 -0.31197 D76 2.83153 -0.00003 0.00000 -0.00008 -0.00008 2.83145 D77 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D78 -0.02846 0.00000 0.00000 0.00000 0.00000 -0.02846 D79 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11131 0.00000 0.00000 0.00000 0.00000 3.11131 D81 -3.13559 0.00000 0.00000 0.00000 0.00000 -3.13559 D82 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00035 D83 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D84 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D85 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D86 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D87 -3.11583 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 3.10836 D107 -3.13316 0.00000 0.00000 0.00000 0.00000 -3.13315 D108 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00398 0.00000 0.00000 0.00000 0.00000 0.00398 D112 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13573 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00038 0.00000 0.00000 0.00000 0.00000 0.00039 D121 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00844 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.022338 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032967 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.410230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993861 7.922284 6.673772 2 9 0 -2.010911 10.813992 2.838820 3 9 0 2.401320 9.472966 -0.008383 4 8 0 1.072453 8.392307 4.463327 5 7 0 1.121935 11.162720 5.087404 6 7 0 2.149192 10.897093 5.925685 7 7 0 2.715989 12.532416 4.469967 8 7 0 -0.510378 7.359837 6.486175 9 7 0 3.778828 4.298065 11.973559 10 6 0 3.076147 11.743064 5.516546 11 6 0 1.480418 12.132793 4.228058 12 6 0 -0.103034 10.394492 5.143597 13 6 0 -0.065017 9.168322 4.190299 14 6 0 -1.365517 8.318594 4.370640 15 6 0 -1.374833 7.103663 3.431679 16 6 0 -1.498366 7.858117 5.798825 17 6 0 -2.209841 7.232328 8.038173 18 6 0 -0.890533 7.007410 7.764710 19 6 0 2.999245 4.752689 11.272489 20 6 0 0.110666 6.431963 8.681954 21 6 0 -0.113333 6.391073 10.063503 22 6 0 0.828085 5.838297 10.916599 23 6 0 2.019285 5.323031 10.392524 24 6 0 2.258897 5.366629 9.014786 25 6 0 1.308028 5.918204 8.170449 26 6 0 0.058579 9.653444 2.748514 27 6 0 1.182336 9.326982 1.991584 28 6 0 1.305171 9.802651 0.696232 29 6 0 0.343736 10.604577 0.103904 30 6 0 -0.783072 10.936558 0.847737 31 6 0 -0.904155 10.459958 2.141693 32 1 0 4.044321 11.797010 5.993778 33 1 0 0.818639 12.511993 3.462722 34 1 0 0.912843 7.953512 5.317851 35 1 0 -2.220428 8.956472 4.135599 36 1 0 -2.758677 7.017079 8.942768 37 1 0 -1.021609 6.808895 10.483584 38 1 0 0.649155 5.812020 11.985286 39 1 0 3.182932 4.968135 8.611833 40 1 0 1.487694 5.948263 7.102331 41 1 0 1.956683 8.707097 2.422923 42 1 0 0.474771 10.959301 -0.911104 43 1 0 -1.567158 11.560737 0.436161 44 1 0 -0.941851 11.046377 4.897513 45 1 0 -0.211587 10.058934 6.175352 46 1 0 -0.494369 6.483193 3.611149 47 1 0 -2.270404 6.500936 3.599158 48 1 0 -1.367774 7.426534 2.388235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902553 0.000000 3 F 8.727186 5.419658 0.000000 4 O 4.652086 4.243903 4.788517 0.000000 5 N 5.473278 3.872010 5.518979 2.840266 0.000000 6 N 5.988332 5.180935 6.107771 3.093835 1.352231 7 N 7.662406 5.287457 5.432758 4.454409 2.190502 8 N 2.553278 5.242707 7.424458 2.768260 4.368401 9 N 9.332311 12.626236 13.124179 8.971670 10.079767 10 C 7.265159 5.823362 6.011121 4.043715 2.083244 11 C 6.612797 3.982285 5.086272 3.770016 1.344629 12 C 4.100016 3.021253 5.802059 2.419356 1.447025 13 C 4.037125 2.884654 4.878991 1.403774 2.488228 14 C 2.848330 2.998336 5.890456 2.440845 3.845806 15 C 3.715179 3.810855 5.630893 2.951968 5.044920 16 C 1.733827 4.214443 7.179063 2.945849 4.276973 17 C 1.718231 6.316737 9.540981 4.989843 5.937656 18 C 2.539908 6.325322 8.794102 4.082938 5.337097 19 C 8.192182 11.531167 12.243226 7.957639 9.103190 20 C 3.986470 7.605622 9.487716 4.750242 6.026900 21 C 4.704501 8.680959 10.828870 6.064074 7.004004 22 C 6.078804 9.902926 11.620719 6.944595 7.900338 23 C 6.761425 10.171114 11.204765 6.743316 7.940497 24 C 6.293107 9.276183 9.914629 5.592688 7.093073 25 C 4.976206 7.963062 8.984704 4.463120 6.086440 26 C 5.265165 2.374409 3.622358 2.357751 2.979773 27 C 6.429361 3.622959 2.346721 2.644845 3.599678 28 C 7.599240 4.075524 1.344141 4.029173 4.600626 29 C 7.842029 3.614966 2.350915 4.942645 5.074681 30 C 6.922147 2.342440 3.607685 4.794652 4.653491 31 C 5.598785 1.355078 4.064866 3.684039 3.643642 32 H 8.062996 6.898253 6.642782 4.771402 3.124767 33 H 6.775797 3.358394 4.877409 4.247051 2.133569 34 H 4.135437 4.782915 5.735248 0.973770 3.224258 35 H 2.847817 2.275064 6.228957 3.356897 4.116413 36 H 2.454191 7.227302 10.619795 6.052620 6.863624 37 H 4.432165 8.686883 11.353197 6.567784 7.257364 38 H 6.777681 10.758881 12.661781 7.963475 8.742671 39 H 7.115888 9.719966 9.757692 5.778337 7.419043 40 H 4.915767 7.354800 7.988773 3.620790 5.602167 41 H 6.572180 4.511516 2.587567 2.245931 3.718380 42 H 8.876104 4.501295 2.595320 5.985916 6.036746 43 H 7.360816 2.554861 4.506132 5.764075 5.387365 44 H 4.138333 2.331332 6.141679 3.360064 2.075767 45 H 3.543267 3.865245 6.738636 2.712460 2.044568 46 H 4.206911 4.653194 5.515865 2.612633 5.166212 47 H 3.463650 4.387244 6.608504 3.936848 5.954417 48 H 4.610396 3.477287 4.913016 3.345659 5.238631 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460902 6.421068 0.000000 9 N 9.098333 11.190981 7.608096 0.000000 10 C 1.319965 1.359455 5.745957 9.880020 0.000000 11 C 2.203667 1.320929 5.643002 11.254263 2.087688 12 C 2.436553 3.601581 3.343288 9.944026 3.473461 13 C 3.301959 4.373710 2.956350 9.953576 4.272603 14 C 4.628175 5.867270 2.475069 10.021643 5.724376 15 C 5.747080 6.876353 3.184784 10.363171 6.758841 16 C 4.749331 6.432396 1.302633 8.868489 6.008216 17 C 6.074066 8.067640 2.305023 7.743469 7.392362 18 C 5.267977 7.374823 1.379629 6.845283 6.573828 19 C 8.189298 10.338214 6.482551 1.142774 9.055503 20 C 5.629387 7.857740 2.463350 5.370623 6.857236 21 C 6.522635 8.775465 3.727389 4.814344 7.713067 22 C 7.228137 9.483378 4.871881 3.492329 8.311475 23 C 7.144207 9.356137 5.080092 2.578027 8.130740 24 C 6.335662 8.497812 4.246839 3.493760 7.318777 25 C 5.525926 7.708678 2.867348 4.815947 6.640666 26 C 4.001468 4.279452 4.422042 11.296982 4.597198 27 C 4.344792 4.332353 5.190018 11.474825 4.674327 28 C 5.409007 4.866529 6.541177 12.790526 5.489717 29 C 6.102326 5.329790 7.210495 13.873020 6.169191 30 C 5.863897 5.283062 6.682760 13.735518 6.110794 31 C 4.881865 4.777173 5.351666 12.512587 5.373899 32 H 2.099047 2.151112 6.377792 9.594918 1.080750 33 H 3.231789 2.148231 6.119825 12.192853 3.147346 34 H 3.250029 4.993656 1.934681 8.116317 4.368073 35 H 5.105291 6.104703 3.316431 10.914460 6.142135 36 H 6.945825 8.966430 3.347714 7.701798 8.253430 37 H 6.895055 9.104500 4.067454 5.618584 8.112281 38 H 8.051512 10.291527 5.829278 3.476643 9.105612 39 H 6.590642 8.636634 4.886635 3.479265 7.449287 40 H 5.129620 7.196466 2.522793 5.630391 6.214308 41 H 4.135516 4.404543 4.940801 10.675881 4.476695 42 H 7.039123 6.037689 8.285312 14.876270 6.978261 43 H 6.662323 5.963313 7.440901 14.643685 6.885044 44 H 3.260977 3.971259 4.037399 10.857944 4.124668 45 H 2.517563 4.194896 2.733315 9.095616 3.752269 46 H 5.641631 6.901961 3.005750 9.641830 6.636668 47 H 6.653703 7.874083 3.488591 10.562975 7.729288 48 H 6.076791 6.861542 4.187205 11.320480 6.940259 11 12 13 14 15 11 C 0.000000 12 C 2.523336 0.000000 13 C 3.343334 1.553614 0.000000 14 C 4.761071 2.549644 1.563925 0.000000 15 C 5.837707 3.921440 2.560066 1.535509 0.000000 16 C 5.441812 2.968076 2.521603 1.506453 2.487537 17 C 7.221464 4.776661 4.811909 3.917098 4.683329 18 C 6.663248 4.354620 4.257632 3.669404 4.361074 19 C 10.314881 8.889173 8.890721 8.910799 9.281052 20 C 7.362940 5.316698 5.262460 4.932132 5.497570 21 C 8.340252 6.342944 6.496919 6.139380 6.788244 22 C 9.207757 7.413059 7.558426 7.335758 7.904304 23 C 9.201297 7.600999 7.589345 7.529500 7.946322 24 C 8.324648 6.770837 6.567276 6.589277 6.884211 25 C 7.361609 5.584809 5.318845 5.229557 5.573060 26 C 3.218361 2.512309 1.526226 2.537946 3.003792 27 C 3.600451 3.567484 2.532866 3.628816 3.681866 28 C 4.234863 4.702380 3.806349 4.778732 4.685044 29 C 4.542701 5.063818 4.350694 5.133449 5.126789 30 C 4.240394 4.383002 3.849025 4.427621 4.660260 31 C 3.582943 3.107653 2.563057 3.125139 3.626336 32 H 3.131152 4.459867 5.200883 6.633272 7.613086 33 H 1.080501 2.856332 3.534169 4.814504 5.836293 34 H 4.356166 2.649671 1.924408 2.494278 3.084372 35 H 4.877892 2.750877 2.166489 1.092248 2.154863 36 H 8.146715 5.735248 5.871083 4.953705 5.682836 37 H 8.586946 6.497365 6.788770 6.305993 7.066896 38 H 10.040805 8.268830 8.516843 8.265873 8.884203 39 H 8.570202 7.229910 6.909465 7.064113 7.222721 40 H 6.819818 5.112339 4.610815 4.606672 4.796113 41 H 3.901376 3.806811 2.724632 3.870601 3.832440 42 H 5.366507 6.108378 5.433535 6.185209 6.094813 43 H 4.898311 5.065939 4.698259 5.102183 5.373604 44 H 2.737857 1.090470 2.189996 2.810319 4.228609 45 H 3.309944 1.090368 2.180621 2.759950 4.196964 46 H 6.016506 4.218981 2.780229 2.168968 1.091976 47 H 6.795734 4.716203 3.511144 2.172069 1.092418 48 H 5.800519 4.242684 2.824613 2.173868 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431561 0.000000 18 C 2.226627 1.365995 0.000000 19 C 7.735191 6.613923 5.702513 0.000000 20 C 3.596573 2.537674 1.474746 4.227850 0.000000 21 C 4.717840 3.033977 2.503669 3.719420 1.400187 22 C 5.973580 4.411083 3.775563 2.453392 2.420902 23 C 6.316850 5.203257 4.267268 1.435253 2.792598 24 C 5.537775 4.940063 3.764806 2.454029 2.420869 25 C 4.154962 3.757634 2.486898 3.720388 1.399736 26 C 3.866740 6.244039 5.750177 10.262702 6.751768 27 C 4.882500 7.242629 6.557910 10.505261 7.368220 28 C 6.138199 8.536156 7.911882 11.841842 8.749865 29 C 6.585477 8.991409 8.552835 12.885403 9.541907 30 C 5.873816 8.213365 7.955770 12.697307 9.081030 31 C 4.527391 6.847691 6.598377 11.453421 7.747878 32 H 6.802518 8.008146 7.101355 8.864504 7.175212 33 H 5.699513 7.614546 7.192274 11.222936 8.044152 34 H 2.460563 4.203738 3.183456 7.075030 3.778332 35 H 2.119923 4.266481 4.328730 9.790401 5.698814 36 H 3.490001 1.079744 2.208592 6.611257 2.939986 37 H 4.824431 2.751586 2.729261 4.584498 2.161018 38 H 6.860806 5.076498 4.648963 2.674543 3.403866 39 H 6.178962 5.876875 4.633506 2.675677 3.403899 40 H 3.776669 4.024474 2.686355 4.593952 2.150670 41 H 4.904575 7.146041 6.287310 9.748800 6.910824 42 H 7.650736 10.059176 9.630745 13.904494 10.613959 43 H 6.517077 8.771473 8.654376 13.587772 9.854568 44 H 3.359624 5.100834 4.953454 9.786882 6.059918 45 H 2.577046 3.931007 3.506968 8.027856 4.420613 46 H 2.772067 4.806515 4.205213 8.596284 5.107029 47 H 2.697502 4.499273 4.417282 9.471302 5.613294 48 H 3.440268 5.715644 5.413862 10.254281 6.541090 21 22 23 24 25 21 C 0.000000 22 C 1.385497 0.000000 23 C 2.407701 1.399682 0.000000 24 C 2.788686 2.426228 1.399098 0.000000 25 C 2.414026 2.788919 2.407848 1.386107 0.000000 26 C 8.011347 9.047933 9.001540 7.904704 6.701531 27 C 8.686437 9.589176 9.343869 8.134417 7.057899 28 C 10.069597 10.972676 10.704907 9.475560 8.423352 29 C 10.823869 11.826512 11.685799 10.512267 9.378758 30 C 10.297589 11.400442 11.422252 10.343036 9.120236 31 C 8.940709 10.067739 10.149419 9.120652 7.865569 32 H 7.941845 8.371654 8.084685 7.325573 6.839997 33 H 9.050113 10.004928 10.057081 9.162750 8.116665 34 H 5.100536 5.985591 5.822022 4.708625 3.526467 35 H 6.794200 8.062158 8.386069 7.533776 6.161257 36 H 2.940370 4.260329 5.272619 5.282539 4.282767 37 H 1.084440 2.133292 3.385723 3.872883 3.401637 38 H 2.147077 1.083881 2.157141 3.407860 3.872772 39 H 3.872656 3.407995 2.156591 1.083979 2.147724 40 H 3.395277 3.872443 3.390998 2.142553 1.083540 41 H 8.247873 9.035833 8.658543 7.396129 6.421273 42 H 11.901957 12.893567 12.724978 11.531886 10.420249 43 H 11.023826 12.178796 12.284164 11.251599 9.996203 44 H 7.003267 8.153905 8.468775 7.710789 6.486310 45 H 5.346080 6.432271 6.722358 6.015264 4.841000 46 H 6.464251 7.452138 7.324716 6.166561 4.935085 47 H 6.815627 7.973999 8.120265 7.150542 5.834505 48 H 7.845734 8.948591 8.942345 7.829887 6.547441 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442890 2.786028 2.381063 1.390394 0.000000 31 C 1.394830 2.378993 2.720759 2.393895 1.384245 32 H 5.568909 5.505411 6.288434 7.057396 7.108153 33 H 3.042875 3.527154 3.902654 3.891712 3.447553 34 H 3.197034 3.608753 4.993256 5.876842 5.635301 35 H 2.757472 4.038921 4.997512 5.054281 4.098387 36 H 7.297681 8.317824 9.606229 10.030984 9.208413 37 H 8.312014 9.127552 10.496130 11.135939 10.485421 38 H 10.021142 10.607229 11.991590 12.815191 12.343305 39 H 8.129712 8.174939 9.463365 10.593176 10.565627 40 H 5.892916 6.134226 7.478485 8.483389 8.316215 41 H 2.145782 1.081630 2.146199 3.402922 3.867553 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377688 2.162441 1.083413 44 H 2.749422 3.989099 4.924097 4.982631 4.054375 45 H 3.461305 4.470201 5.690958 6.121160 5.429577 46 H 3.331724 3.677154 4.770104 5.476221 5.249025 47 H 4.010744 4.742599 5.666837 5.990860 5.427451 48 H 2.668972 3.205011 3.956443 4.271697 3.877535 31 32 33 34 35 31 C 0.000000 32 H 6.411994 0.000000 33 H 2.987303 4.162026 0.000000 34 H 4.435282 5.003549 4.922410 0.000000 35 H 2.822890 7.125206 4.725508 3.495860 0.000000 36 H 7.845208 8.821852 8.545302 5.243758 5.211509 37 H 9.106657 8.408525 9.230620 5.633565 6.807801 38 H 10.996018 9.123893 10.842161 7.007868 8.929707 39 H 9.419506 7.364085 9.434671 4.991603 8.070923 40 H 7.119288 6.478663 7.535048 2.745150 5.621476 41 H 3.366898 5.163022 4.105308 3.168297 4.521472 42 H 3.386791 7.817982 4.653972 6.930120 6.061736 43 H 2.135446 7.901368 3.969507 6.556933 4.571083 44 H 2.817774 5.160150 2.702958 3.630756 2.565731 45 H 4.112283 4.600721 3.799635 2.536228 3.067810 46 H 4.259329 7.383310 6.171908 2.656109 3.061280 47 H 4.434489 8.582444 6.759705 3.898327 2.513946 48 H 3.078536 7.835290 5.638866 3.749877 2.474067 36 37 38 39 40 36 H 0.000000 37 H 2.331278 0.000000 38 H 4.724659 2.457707 0.000000 39 H 6.293680 4.956816 4.302598 0.000000 40 H 4.749868 4.297693 4.956305 2.472464 0.000000 41 H 8.221872 8.800436 10.076204 7.333903 5.452337 42 H 11.094824 12.219000 13.886749 11.572145 9.505349 43 H 9.717351 11.127818 13.089770 11.526811 9.234165 44 H 5.991677 7.011904 8.953565 8.231345 6.062564 45 H 4.837266 5.457082 7.247930 6.586003 4.543618 46 H 5.817069 6.900321 8.478460 6.389427 4.050071 47 H 5.390639 7.003546 8.906490 7.564077 5.167298 48 H 6.712985 8.126253 9.938715 8.092332 5.706285 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950550 2.519191 0.000000 44 H 4.471837 5.979501 4.534229 0.000000 45 H 4.539779 7.176323 6.085335 1.772344 0.000000 46 H 3.516431 6.436269 6.083821 4.762103 4.409198 47 H 4.911104 6.910534 6.008385 4.910378 4.851273 48 H 3.562733 5.173109 4.576241 4.425059 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774331 1.771386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321786 0.0730478 0.0655502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1233555873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0808944475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000493 0.000266 -0.000398 Rot= 1.000000 -0.000002 0.000016 0.000015 Ang= 0.00 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3646 3586. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3662 3463. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390325 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000209 0.000039077 -0.000022186 2 9 0.000001282 0.000003434 -0.000000008 3 9 0.000000777 -0.000000599 -0.000002026 4 8 -0.000000487 0.000000962 -0.000007313 5 7 0.000013451 -0.000017539 -0.000018604 6 7 -0.000001977 0.000004275 0.000003312 7 7 0.000003249 0.000001424 0.000001434 8 7 -0.000004581 0.000024090 0.000003758 9 7 0.029604442 -0.017256413 0.026609360 10 6 0.000001208 0.000000334 0.000000038 11 6 -0.000003723 0.000005714 0.000009181 12 6 -0.000000525 0.000007786 0.000006864 13 6 -0.000005580 0.000013479 0.000005995 14 6 0.000001230 0.000019245 0.000007979 15 6 0.000011123 0.000004071 -0.000000371 16 6 -0.000030305 -0.000013148 -0.000015924 17 6 0.000013247 -0.000025437 -0.000009094 18 6 -0.000022508 0.000008530 0.000011189 19 6 -0.029026347 0.016915970 -0.026093460 20 6 0.000060846 -0.000038971 0.000052952 21 6 -0.000045110 0.000073592 -0.000130911 22 6 0.000362247 -0.000158793 -0.000173732 23 6 -0.000665693 0.000387037 -0.000604753 24 6 -0.000086194 -0.000004291 0.000424581 25 6 -0.000141984 0.000034388 -0.000041822 26 6 -0.000008011 -0.000018721 -0.000005786 27 6 0.000005682 0.000013151 0.000003804 28 6 -0.000002181 0.000002423 0.000001551 29 6 -0.000000028 0.000000379 -0.000000206 30 6 0.000001035 0.000004784 0.000002237 31 6 -0.000003404 -0.000004041 -0.000000941 32 1 0.000002023 -0.000002147 -0.000000784 33 1 0.000003081 -0.000003864 -0.000002981 34 1 -0.000006830 -0.000007067 0.000008223 35 1 -0.000008447 -0.000011806 -0.000003649 36 1 0.000003250 -0.000008167 -0.000004225 37 1 -0.000016533 0.000009540 -0.000012535 38 1 0.000000536 -0.000001683 0.000012610 39 1 0.000009493 -0.000010869 -0.000004757 40 1 -0.000014273 0.000007269 -0.000012710 41 1 -0.000001223 -0.000000345 0.000000113 42 1 -0.000000170 0.000001981 0.000000633 43 1 -0.000000730 0.000000661 0.000000501 44 1 -0.000000066 0.000000625 0.000003798 45 1 0.000002922 -0.000003185 -0.000000584 46 1 -0.000001465 0.000000532 0.000000150 47 1 -0.000001717 0.000002132 0.000001152 48 1 -0.000000823 0.000000199 -0.000002054 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604442 RMS 0.005064316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043385085 RMS 0.002691364 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312146 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27644 R2 3.24699 0.00004 0.00000 0.00004 0.00004 3.24703 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84017 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46162 0.00002 0.00000 0.00002 0.00002 2.46164 R14 2.60712 0.00001 0.00000 0.00001 0.00001 2.60714 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93591 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 -0.00001 0.00000 -0.00001 -0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78687 0.00006 0.00000 0.00007 0.00007 2.78694 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64597 -0.00012 0.00000 -0.00013 -0.00013 2.64584 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61821 0.00015 0.00000 0.00017 0.00017 2.61838 R36 2.04929 0.00001 0.00000 0.00002 0.00002 2.04931 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64391 -0.00030 0.00000 -0.00035 -0.00035 2.64356 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04759 0.00001 0.00000 0.00001 0.00001 2.04761 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86185 -0.00001 0.00000 -0.00001 -0.00001 1.86185 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25690 0.00000 0.00000 0.00000 0.00000 2.25690 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95813 0.00002 0.00000 0.00003 0.00003 1.95815 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A17 1.85919 0.00000 0.00000 0.00000 0.00000 1.85919 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92946 -0.00001 0.00000 -0.00001 -0.00001 1.92946 A23 1.86903 0.00000 0.00000 0.00000 0.00000 1.86903 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90791 0.00000 0.00000 0.00000 0.00000 1.90791 A26 1.92727 0.00001 0.00000 0.00001 0.00001 1.92728 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94382 A28 1.92702 -0.00001 0.00000 -0.00002 -0.00002 1.92700 A29 1.88467 0.00001 0.00000 0.00001 0.00001 1.88468 A30 1.91489 0.00001 0.00000 0.00001 0.00001 1.91490 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14500 0.00001 0.00000 0.00002 0.00002 2.14502 A41 2.15350 -0.00001 0.00000 -0.00001 -0.00001 2.15349 A42 1.92607 0.00002 0.00000 0.00002 0.00002 1.92609 A43 2.10991 0.00000 0.00000 -0.00001 -0.00001 2.10991 A44 2.24698 -0.00001 0.00000 -0.00001 -0.00001 2.24697 A45 1.99281 -0.00003 0.00000 -0.00003 -0.00003 1.99277 A46 2.08174 0.00001 0.00000 0.00001 0.00001 2.08175 A47 2.20859 0.00002 0.00000 0.00002 0.00002 2.20862 A48 2.11353 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09056 0.00004 0.00000 0.00005 0.00005 2.09061 A50 2.07910 -0.00009 0.00000 -0.00010 -0.00010 2.07900 A51 2.10655 -0.00001 0.00000 -0.00001 -0.00001 2.10653 A52 2.10012 -0.00001 0.00000 -0.00002 -0.00002 2.10011 A53 2.07636 0.00003 0.00000 0.00003 0.00003 2.07639 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09526 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09347 0.00003 0.00000 0.00003 0.00003 2.09350 A59 2.09785 -0.00007 0.00000 -0.00008 -0.00008 2.09777 A60 2.08835 0.00009 0.00000 0.00011 0.00011 2.08846 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09969 A63 2.10630 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A64 2.08505 -0.00001 0.00000 -0.00001 -0.00001 2.08504 A65 2.09181 0.00002 0.00000 0.00003 0.00003 2.09184 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 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2.04356 D51 -1.06590 0.00000 0.00000 0.00000 0.00000 -1.06591 D52 -2.13086 -0.00001 0.00000 -0.00001 -0.00001 -2.13086 D53 1.04285 0.00000 0.00000 0.00000 0.00000 1.04285 D54 1.00564 0.00000 0.00000 -0.00001 -0.00001 1.00564 D55 3.10249 -0.00001 0.00000 -0.00001 -0.00001 3.10248 D56 -1.08952 -0.00001 0.00000 -0.00001 -0.00001 -1.08953 D57 -1.13326 0.00001 0.00000 0.00001 0.00001 -1.13325 D58 0.96358 0.00001 0.00000 0.00001 0.00001 0.96359 D59 3.05476 0.00001 0.00000 0.00001 0.00001 3.05477 D60 3.08338 0.00000 0.00000 0.00000 0.00000 3.08338 D61 -1.10296 0.00000 0.00000 0.00000 0.00000 -1.10296 D62 0.98822 0.00000 0.00000 0.00000 0.00000 0.98822 D63 2.37339 -0.00002 0.00000 -0.00002 -0.00002 2.37337 D64 -0.78436 -0.00001 0.00000 -0.00001 -0.00001 -0.78437 D65 -1.76096 -0.00002 0.00000 -0.00002 -0.00002 -1.76098 D66 1.36448 -0.00001 0.00000 -0.00001 -0.00001 1.36447 D67 0.31357 -0.00002 0.00000 -0.00002 -0.00002 0.31355 D68 -2.84418 -0.00001 0.00000 -0.00001 -0.00001 -2.84419 D69 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0.00000 0.00000 -3.11583 D88 0.01617 0.00000 0.00000 0.00000 0.00000 0.01617 D89 3.13861 -0.00001 0.00000 -0.00001 -0.00001 3.13861 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00659 D92 -3.13120 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14104 0.00001 0.00000 0.00001 0.00001 3.14104 D94 0.00226 0.00000 0.00000 0.00001 0.00001 0.00226 D95 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D96 3.14005 0.00000 0.00000 0.00000 0.00000 3.14005 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D100 0.00354 0.00000 0.00000 0.00000 0.00000 0.00354 D101 -3.10955 0.00001 0.00000 0.00001 0.00001 -3.10955 D102 0.02605 0.00000 0.00000 0.00000 0.00000 0.02606 D103 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D104 3.13726 0.00000 0.00000 0.00000 0.00000 3.13725 D105 -0.02272 0.00000 0.00000 0.00000 0.00000 -0.02273 D106 3.10836 -0.00001 0.00000 -0.00001 -0.00001 3.10836 D107 -3.13315 0.00000 0.00000 0.00000 0.00000 -3.13315 D108 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00398 0.00000 0.00000 0.00000 0.00000 0.00398 D112 -3.13573 0.00000 0.00000 0.00000 0.00000 -3.13573 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D117 0.00062 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D121 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032978 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.068859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994436 7.922765 6.673154 2 9 0 -2.010985 10.814364 2.838209 3 9 0 2.401469 9.473052 -0.008514 4 8 0 1.072048 8.392465 4.463045 5 7 0 1.121669 11.162881 5.087115 6 7 0 2.148824 10.897191 5.925500 7 7 0 2.715876 12.532469 4.469833 8 7 0 -0.510987 7.360131 6.485729 9 7 0 3.796279 4.287410 11.989972 10 6 0 3.075877 11.743098 5.516450 11 6 0 1.480302 12.132926 4.227802 12 6 0 -0.103362 10.394738 5.143192 13 6 0 -0.065337 9.168562 4.189903 14 6 0 -1.365909 8.318924 4.370124 15 6 0 -1.375220 7.103991 3.431167 16 6 0 -1.498903 7.858475 5.798303 17 6 0 -2.210527 7.232761 8.037624 18 6 0 -0.891219 7.007740 7.764260 19 6 0 2.998682 4.752585 11.272645 20 6 0 0.109921 6.432227 8.681587 21 6 0 -0.114053 6.391394 10.063070 22 6 0 0.827404 5.838521 10.916208 23 6 0 2.018438 5.323174 10.392316 24 6 0 2.258013 5.366705 9.014756 25 6 0 1.307214 5.918342 8.170238 26 6 0 0.058438 9.653675 2.748129 27 6 0 1.182256 9.327143 1.991320 28 6 0 1.305264 9.802807 0.695982 29 6 0 0.343946 10.604796 0.103550 30 6 0 -0.782922 10.936849 0.847261 31 6 0 -0.904177 10.460254 2.141204 32 1 0 4.044006 11.796982 5.993779 33 1 0 0.818625 12.512164 3.462397 34 1 0 0.912313 7.953683 5.317560 35 1 0 -2.220759 8.956853 4.135002 36 1 0 -2.759432 7.017562 8.942187 37 1 0 -1.022299 6.809313 10.483140 38 1 0 0.648451 5.812306 11.984901 39 1 0 3.182035 4.968100 8.611862 40 1 0 1.486956 5.948316 7.102125 41 1 0 1.956516 8.707208 2.422742 42 1 0 0.475115 10.959514 -0.911443 43 1 0 -1.566922 11.561080 0.435601 44 1 0 -0.942109 11.046680 4.897024 45 1 0 -0.212039 10.059189 6.174937 46 1 0 -0.494811 6.483465 3.610718 47 1 0 -2.270845 6.501323 3.598571 48 1 0 -1.368048 7.426854 2.387720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902584 0.000000 3 F 8.727192 5.419659 0.000000 4 O 4.652042 4.243911 4.788515 0.000000 5 N 5.473225 3.872023 5.518953 2.840269 0.000000 6 N 5.988265 5.180949 6.107743 3.093844 1.352231 7 N 7.662354 5.287466 5.432723 4.454419 2.190504 8 N 2.553273 5.242721 7.424421 2.768206 4.368362 9 N 9.359389 12.652281 13.145344 8.995973 10.103221 10 C 7.265095 5.823374 6.011087 4.043728 2.083245 11 C 6.612752 3.982293 5.086241 3.770021 1.344628 12 C 4.099969 3.021268 5.802048 2.419356 1.447027 13 C 4.037099 2.884665 4.878991 1.403773 2.488228 14 C 2.848332 2.998351 5.890468 2.440835 3.845804 15 C 3.715202 3.810862 5.630918 2.951959 5.044918 16 C 1.733815 4.214459 7.179059 2.945819 4.276948 17 C 1.718254 6.316772 9.540951 4.989772 5.937581 18 C 2.539942 6.325365 8.794065 4.082879 5.337042 19 C 8.192852 11.531767 12.243530 7.958096 9.103618 20 C 3.986545 7.605685 9.487659 4.750191 6.026852 21 C 4.704598 8.680993 10.828725 6.063943 7.003872 22 C 6.078984 9.903007 11.620545 6.944480 7.900236 23 C 6.761578 10.171231 11.204707 6.743326 7.940499 24 C 6.293231 9.276371 9.914740 5.592835 7.093187 25 C 4.976260 7.963166 8.984729 4.463168 6.086482 26 C 5.265160 2.374411 3.622361 2.357752 2.979767 27 C 6.429355 3.622959 2.346723 2.644843 3.599660 28 C 7.599247 4.075524 1.344143 4.029171 4.600604 29 C 7.842052 3.614966 2.350916 4.942645 5.074665 30 C 6.922176 2.342438 3.607686 4.794653 4.653484 31 C 5.598804 1.355077 4.064868 3.684042 3.643641 32 H 8.062926 6.898266 6.642748 4.771416 3.124768 33 H 6.775765 3.358397 4.877378 4.247051 2.133568 34 H 4.135370 4.782923 5.735254 0.973777 3.224265 35 H 2.847829 2.275088 6.228979 3.356892 4.116418 36 H 2.454207 7.227339 10.619764 6.052546 6.863541 37 H 4.432279 8.686939 11.353084 6.567664 7.257220 38 H 6.777855 10.758957 12.661602 7.963352 8.742542 39 H 7.115998 9.720151 9.757805 5.778495 7.419182 40 H 4.915825 7.354930 7.988822 3.620877 5.602266 41 H 6.572159 4.511517 2.587568 2.245926 3.718357 42 H 8.876133 4.501294 2.595320 5.985916 6.036728 43 H 7.360856 2.554858 4.506132 5.764078 5.387361 44 H 4.138300 2.331349 6.141672 3.360063 2.075769 45 H 3.543199 3.865262 6.738624 2.712457 2.044571 46 H 4.206925 4.653198 5.515879 2.612622 5.166206 47 H 3.463689 4.387255 6.608537 3.936835 5.954413 48 H 4.610424 3.477289 4.913056 3.345661 5.238637 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460856 6.421025 0.000000 9 N 9.120369 11.211635 7.634844 0.000000 10 C 1.319965 1.359454 5.745911 9.900139 0.000000 11 C 2.203666 1.320930 5.642964 11.276841 2.087687 12 C 2.436556 3.601585 3.343262 9.969205 3.473464 13 C 3.301963 4.373715 2.956322 9.978917 4.272609 14 C 4.628174 5.867271 2.475068 10.048053 5.724377 15 C 5.747081 6.876356 3.184785 10.388968 6.758845 16 C 4.749304 6.432373 1.302643 8.895405 6.008190 17 C 6.073965 8.067558 2.305002 7.770320 7.392261 18 C 5.267896 7.374756 1.379636 6.872370 6.573744 19 C 8.189652 10.338512 6.483182 1.169233 9.055773 20 C 5.629302 7.857661 2.463397 5.397674 6.857138 21 C 6.522446 8.775284 3.727382 4.840495 7.712856 22 C 7.227964 9.483198 4.871934 3.517546 8.311261 23 C 7.144165 9.356076 5.080217 2.605002 8.130662 24 C 6.335748 8.497891 4.247009 3.518956 7.318841 25 C 5.525947 7.708697 2.867435 4.842081 6.640673 26 C 4.001466 4.279450 4.422018 11.321657 4.597198 27 C 4.344776 4.332336 5.189983 11.498047 4.674311 28 C 5.408986 4.866502 6.541147 12.813234 5.489692 29 C 6.102309 5.329765 7.210476 13.896582 6.169171 30 C 5.863891 5.283050 6.682753 13.760237 6.110785 31 C 4.881866 4.777172 5.351659 12.537803 5.373900 32 H 2.099048 2.151112 6.377744 9.612979 1.080750 33 H 3.231787 2.148232 6.119792 12.216077 3.147345 34 H 3.250044 4.993673 1.934607 8.141246 4.368093 35 H 5.105296 6.104712 3.316437 10.941161 6.142142 36 H 6.945710 8.966335 3.347692 7.727876 8.253314 37 H 6.894842 9.104304 4.067449 5.643512 8.112046 38 H 8.051305 10.291312 5.829319 3.497735 9.105359 39 H 6.590765 8.636747 4.886785 3.500323 7.449392 40 H 5.129705 7.196546 2.522884 5.655319 6.214381 41 H 4.135495 4.404524 4.940754 10.698188 4.476676 42 H 7.039103 6.037659 8.285294 14.899450 6.978236 43 H 6.662320 5.963303 7.440902 14.668800 6.885037 44 H 3.260977 3.971261 4.037387 10.883472 4.124669 45 H 2.517566 4.194900 2.733290 9.121111 3.752272 46 H 5.641631 6.901960 3.005743 9.666850 6.636669 47 H 6.653700 7.874085 3.488600 10.589004 7.729288 48 H 6.076801 6.861555 4.187205 11.345908 6.940273 11 12 13 14 15 11 C 0.000000 12 C 2.523337 0.000000 13 C 3.343335 1.553613 0.000000 14 C 4.761069 2.549639 1.563921 0.000000 15 C 5.837707 3.921437 2.560064 1.535509 0.000000 16 C 5.441789 2.968053 2.521585 1.506452 2.487544 17 C 7.221397 4.776607 4.811873 3.917102 4.683349 18 C 6.663196 4.354592 4.257612 3.669427 4.361102 19 C 10.315267 8.889700 8.891249 8.911410 9.281644 20 C 7.362888 5.316693 5.262458 4.932182 5.497619 21 C 8.340115 6.342876 6.496855 6.139394 6.788260 22 C 9.207638 7.413040 7.558396 7.335820 7.904354 23 C 9.201279 7.601058 7.589403 7.529616 7.946433 24 C 8.324753 6.770983 6.567441 6.589462 6.884403 25 C 7.361645 5.584877 5.318918 5.229651 5.573151 26 C 3.218355 2.512306 1.526227 2.537950 3.003799 27 C 3.600431 3.567474 2.532865 3.628823 3.681881 28 C 4.234837 4.702370 3.806350 4.778743 4.685066 29 C 4.542679 5.063812 4.350697 5.133465 5.126812 30 C 4.240381 4.383002 3.849029 4.427637 4.660278 31 C 3.582940 3.107656 2.563062 3.125151 3.626347 32 H 3.131152 4.459870 5.200890 6.633273 7.613091 33 H 1.080501 2.856331 3.534167 4.814501 5.836290 34 H 4.356175 2.649670 1.924407 2.494260 3.084358 35 H 4.877900 2.750878 2.166490 1.092248 2.154859 36 H 8.146639 5.735189 5.871043 4.953707 5.682856 37 H 8.586800 6.497289 6.788716 6.306026 7.066945 38 H 10.040658 8.268790 8.516804 8.265931 8.884259 39 H 8.570333 7.230069 6.909633 7.064288 7.222894 40 H 6.819910 5.112454 4.610925 4.606783 4.796203 41 H 3.901354 3.806796 2.724627 3.870602 3.832453 42 H 5.366482 6.108372 5.433537 6.185226 6.094839 43 H 4.898302 5.065942 4.698264 5.102200 5.373622 44 H 2.737858 1.090470 2.189995 2.810317 4.228608 45 H 3.309946 1.090368 2.180619 2.759943 4.196958 46 H 6.016500 4.218977 2.780225 2.168967 1.091976 47 H 6.795733 4.716197 3.511140 2.172067 1.092418 48 H 5.800527 4.242687 2.824618 2.173871 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431560 0.000000 18 C 2.226661 1.365993 0.000000 19 C 7.735842 6.614567 5.703141 0.000000 20 C 3.596641 2.537720 1.474783 4.228442 0.000000 21 C 4.717879 3.034063 2.503677 3.719931 1.400117 22 C 5.973682 4.411256 3.775648 2.453722 2.420909 23 C 6.316992 5.203387 4.267381 1.435769 2.792673 24 C 5.537951 4.940122 3.764890 2.454343 2.420875 25 C 4.155056 3.757631 2.486908 3.720885 1.399666 26 C 3.866732 6.244020 5.750165 10.263192 6.751763 27 C 4.882491 7.242596 6.557878 10.505665 7.368183 28 C 6.138197 8.536136 7.911858 11.842222 8.749831 29 C 6.585483 8.991411 8.552831 12.885833 9.541898 30 C 5.873826 8.213382 7.955784 12.697807 9.081049 31 C 4.527397 6.847702 6.598392 11.453952 7.747903 32 H 6.802491 8.008033 7.101259 8.864686 7.175091 33 H 5.699493 7.614497 7.192238 11.223355 8.044119 34 H 2.460517 4.203642 3.183375 7.075521 3.778272 35 H 2.119924 4.266503 4.328768 9.791036 5.698881 36 H 3.489996 1.079742 2.208581 6.611886 2.940020 37 H 4.824479 2.751681 2.729261 4.584947 2.160952 38 H 6.860899 5.076657 4.649028 2.674678 3.403851 39 H 6.179124 5.876919 4.633569 2.675786 3.403882 40 H 3.776773 4.024468 2.686358 4.594380 2.150604 41 H 4.904557 7.145987 6.287257 9.749151 6.910759 42 H 7.650744 10.059182 9.630743 13.904904 10.613949 43 H 6.517091 8.771506 8.654405 13.588299 9.854604 44 H 3.359610 5.100806 4.953450 9.787442 6.059939 45 H 2.577016 3.930935 3.506932 8.028412 4.420611 46 H 2.772072 4.806518 4.205224 8.596834 5.107057 47 H 2.697513 4.499314 4.417328 9.471928 5.613365 48 H 3.440275 5.715667 5.413890 10.254850 6.541134 21 22 23 24 25 21 C 0.000000 22 C 1.385588 0.000000 23 C 2.407698 1.399502 0.000000 24 C 2.788484 2.425855 1.398914 0.000000 25 C 2.413833 2.788717 2.407839 1.386193 0.000000 26 C 8.011280 9.047886 9.001579 7.904863 6.701599 27 C 8.686322 9.589059 9.343859 8.134555 7.057944 28 C 10.069486 10.972554 10.704887 9.475692 8.423395 29 C 10.823796 11.826440 11.685810 10.512414 9.378816 30 C 10.297557 11.400430 11.422304 10.343199 9.120311 31 C 8.940687 10.067745 10.149488 9.120822 7.865651 32 H 7.941597 8.371386 8.084567 7.325608 6.839986 33 H 9.050006 10.004844 10.057082 9.162867 8.116710 34 H 5.100396 5.985481 5.822046 4.708781 3.526518 35 H 6.794246 8.062261 8.386202 7.533960 6.161353 36 H 2.940493 4.260551 5.272747 5.282551 4.282733 37 H 1.084448 2.133398 3.385696 3.872689 3.401467 38 H 2.147135 1.083889 2.156952 3.407493 3.872579 39 H 3.872463 3.407629 2.156398 1.083987 2.147777 40 H 3.395106 3.872247 3.390963 2.142652 1.083546 41 H 8.247718 9.035664 8.658500 7.396249 6.421299 42 H 11.901881 12.893487 12.724980 11.532028 10.420304 43 H 11.023822 12.178818 12.284235 11.251769 9.996287 44 H 7.003242 8.153937 8.468859 7.710941 6.486388 45 H 5.346017 6.432273 6.722436 6.015408 4.841071 46 H 6.464232 7.452140 7.324804 6.166750 4.935168 47 H 6.815687 7.974100 8.120403 7.150732 5.834596 48 H 7.845743 8.948627 8.942444 7.830079 6.547530 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381062 1.390394 0.000000 31 C 1.394831 2.378993 2.720760 2.393896 1.384245 32 H 5.568910 5.505397 6.288410 7.057375 7.108143 33 H 3.042864 3.527131 3.902626 3.891686 3.447536 34 H 3.197039 3.608759 4.993261 5.876848 5.635307 35 H 2.757484 4.038935 4.997533 5.054308 4.098414 36 H 7.297660 8.317789 9.606208 10.030987 9.208432 37 H 8.311967 9.127461 10.496048 11.135897 10.485420 38 H 10.021088 10.607106 11.991464 12.815116 12.343290 39 H 8.129873 8.175081 9.463500 10.593322 10.565788 40 H 5.893015 6.134300 7.478554 8.483473 8.316317 41 H 2.145781 1.081630 2.146199 3.402922 3.867552 42 H 3.907851 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377688 2.162441 1.083413 44 H 2.749420 3.989092 4.924090 4.982629 4.054378 45 H 3.461302 4.470190 5.690948 6.121155 5.429579 46 H 3.331724 3.677161 4.770114 5.476232 5.249032 47 H 4.010753 4.742617 5.666866 5.990893 5.427478 48 H 2.668987 3.205040 3.956479 4.271729 3.877558 31 32 33 34 35 31 C 0.000000 32 H 6.411995 0.000000 33 H 2.987295 4.162026 0.000000 34 H 4.435287 5.003571 4.922415 0.000000 35 H 2.822912 7.125213 4.725515 3.495846 0.000000 36 H 7.845219 8.821719 8.545248 5.243658 5.211530 37 H 9.106658 8.408249 9.230512 5.633429 6.807870 38 H 10.996020 9.123579 10.842055 7.007750 8.929807 39 H 9.419676 7.364168 9.434808 4.991770 8.071097 40 H 7.119398 6.478721 7.535144 2.745246 5.621589 41 H 3.366898 5.163005 4.105286 3.168301 4.521480 42 H 3.386792 7.817955 4.653944 6.930126 6.061765 43 H 2.135446 7.901360 3.969494 6.556939 4.571112 44 H 2.817779 5.160151 2.702959 3.630753 2.565736 45 H 4.112287 4.600724 3.799636 2.536221 3.067806 46 H 4.259332 7.383312 6.171899 2.656096 3.061278 47 H 4.434505 8.582445 6.759703 3.898303 2.513940 48 H 3.078549 7.835305 5.638870 3.749875 2.474067 36 37 38 39 40 36 H 0.000000 37 H 2.331424 0.000000 38 H 4.724872 2.457787 0.000000 39 H 6.293683 4.956630 4.302223 0.000000 40 H 4.749835 4.297551 4.956117 2.472534 0.000000 41 H 8.221814 8.800305 10.076030 7.334032 5.452393 42 H 11.094832 12.218958 13.886666 11.572286 9.505429 43 H 9.717388 11.127846 13.089790 11.526978 9.234274 44 H 5.991644 7.011876 8.953578 8.231508 6.062684 45 H 4.837187 5.456998 7.247906 6.586162 4.543736 46 H 5.817072 6.900334 8.478469 6.389598 4.050148 47 H 5.390682 7.003643 8.906602 7.564242 5.167376 48 H 6.713010 8.126299 9.938758 8.092507 5.706376 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950549 2.519191 0.000000 44 H 4.471826 5.979499 4.534236 0.000000 45 H 4.539763 7.176318 6.085340 1.772344 0.000000 46 H 3.516437 6.436281 6.083829 4.762100 4.409193 47 H 4.911118 6.910571 6.008414 4.910376 4.851263 48 H 3.562760 5.173143 4.576259 4.425062 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774331 1.771387 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320320 0.0729960 0.0654990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2448270180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.2023759320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000586 -0.000233 0.000352 Rot= 1.000000 0.000000 -0.000015 -0.000017 Ang= 0.00 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 3664 3574. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3655 3585. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438280 A.U. after 11 cycles NFock= 11 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 0.000008767 0.000014118 0.000023346 2 9 0.000000719 0.000001917 0.000002172 3 9 -0.000002263 0.000000120 0.000000314 4 8 -0.000004879 -0.000005789 0.000002958 5 7 0.000011026 -0.000019429 -0.000017823 6 7 -0.000001003 0.000002724 0.000004971 7 7 -0.000000198 -0.000000229 0.000001261 8 7 0.000008187 0.000007826 0.000005422 9 7 -0.015242320 0.008881398 -0.013704111 10 6 0.000001052 -0.000000572 0.000000945 11 6 -0.000002399 0.000008692 0.000006775 12 6 0.000002350 0.000010552 0.000006303 13 6 -0.000000801 0.000019469 0.000004145 14 6 0.000000377 0.000023479 0.000004262 15 6 0.000009770 -0.000001653 0.000002550 16 6 0.000006594 -0.000026401 -0.000003222 17 6 -0.000015272 -0.000014104 -0.000004264 18 6 0.000014877 0.000009679 -0.000002088 19 6 0.014945494 -0.008712036 0.013433751 20 6 -0.000035689 0.000008244 -0.000028572 21 6 0.000043193 0.000003311 0.000072407 22 6 -0.000186096 0.000077469 0.000088234 23 6 0.000341400 -0.000202257 0.000309598 24 6 0.000047075 0.000006592 -0.000219499 25 6 0.000053976 -0.000059970 0.000015328 26 6 -0.000010392 -0.000019310 -0.000008027 27 6 0.000006321 0.000011965 0.000004896 28 6 0.000001152 0.000001471 0.000000012 29 6 -0.000001149 0.000000738 0.000000443 30 6 0.000001916 0.000004345 0.000001977 31 6 -0.000003052 -0.000003785 -0.000001420 32 1 0.000001814 -0.000002217 -0.000000755 33 1 0.000003247 -0.000003569 -0.000002907 34 1 0.000002879 0.000000962 -0.000005620 35 1 -0.000008709 -0.000011375 -0.000002429 36 1 -0.000002588 -0.000006569 -0.000000469 37 1 0.000008816 -0.000005181 0.000005544 38 1 0.000001379 0.000000413 -0.000007216 39 1 -0.000009117 -0.000003698 -0.000000441 40 1 0.000005977 -0.000003577 0.000005011 41 1 -0.000000660 -0.000000264 -0.000000691 42 1 -0.000000230 0.000001931 0.000000832 43 1 -0.000000678 0.000000620 0.000000649 44 1 -0.000000189 0.000000397 0.000003719 45 1 0.000003765 -0.000000743 0.000000626 46 1 -0.000001658 0.000000804 -0.000000274 47 1 -0.000001552 0.000001458 -0.000000128 48 1 -0.000001228 0.000002038 0.000001505 ------------------------------------------------------------------- Cartesian Forces: Max 0.015242320 RMS 0.002607572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022338476 RMS 0.001385759 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312168 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24703 -0.00002 0.00000 -0.00004 -0.00004 3.24699 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56073 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84017 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46164 -0.00001 0.00000 -0.00002 -0.00002 2.46162 R14 2.60714 -0.00001 0.00000 -0.00002 -0.00002 2.60712 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78694 -0.00003 0.00000 -0.00007 -0.00007 2.78687 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71223 R33 2.64584 0.00006 0.00000 0.00013 0.00013 2.64597 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61838 -0.00008 0.00000 -0.00017 -0.00017 2.61821 R36 2.04931 -0.00001 0.00000 -0.00001 -0.00001 2.04929 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64356 0.00016 0.00000 0.00035 0.00035 2.64391 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04761 0.00000 0.00000 -0.00001 -0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86185 0.00000 0.00000 0.00001 0.00001 1.86186 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25690 0.00000 0.00000 0.00000 0.00000 2.25690 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95815 -0.00001 0.00000 -0.00003 -0.00003 1.95813 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A17 1.85919 0.00000 0.00000 0.00000 0.00000 1.85919 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92946 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86903 0.00000 0.00000 0.00000 0.00000 1.86903 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90791 0.00000 0.00000 0.00000 0.00000 1.90791 A26 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A27 1.94382 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92700 0.00001 0.00000 0.00001 0.00001 1.92701 A29 1.88468 0.00000 0.00000 0.00000 0.00000 1.88468 A30 1.91490 0.00000 0.00000 -0.00001 -0.00001 1.91489 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14502 -0.00001 0.00000 -0.00001 -0.00001 2.14500 A41 2.15349 0.00000 0.00000 0.00001 0.00001 2.15350 A42 1.92609 -0.00001 0.00000 -0.00002 -0.00002 1.92607 A43 2.10991 0.00000 0.00000 0.00001 0.00001 2.10992 A44 2.24697 0.00000 0.00000 0.00001 0.00001 2.24698 A45 1.99277 0.00002 0.00000 0.00004 0.00004 1.99281 A46 2.08175 -0.00001 0.00000 -0.00001 -0.00001 2.08174 A47 2.20862 -0.00001 0.00000 -0.00002 -0.00002 2.20859 A48 2.11358 -0.00002 0.00000 -0.00005 -0.00005 2.11353 A49 2.09061 -0.00002 0.00000 -0.00005 -0.00005 2.09056 A50 2.07900 0.00005 0.00000 0.00011 0.00011 2.07910 A51 2.10653 0.00001 0.00000 0.00001 0.00001 2.10654 A52 2.10011 0.00001 0.00000 0.00001 0.00001 2.10012 A53 2.07639 -0.00001 0.00000 -0.00003 -0.00003 2.07637 A54 2.08828 -0.00005 0.00000 -0.00011 -0.00011 2.08817 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09520 0.00002 0.00000 0.00006 0.00006 2.09526 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09350 -0.00002 0.00000 -0.00003 -0.00003 2.09347 A59 2.09777 0.00004 0.00000 0.00009 0.00009 2.09785 A60 2.08846 -0.00005 0.00000 -0.00011 -0.00011 2.08835 A61 2.09503 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09969 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10629 0.00001 0.00000 0.00001 0.00001 2.10630 A64 2.08504 0.00001 0.00000 0.00001 0.00001 2.08505 A65 2.09184 -0.00001 0.00000 -0.00002 -0.00002 2.09182 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14106 -0.00001 0.00000 -0.00002 -0.00002 3.14104 A85 3.14234 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00027 D2 3.12714 0.00001 0.00000 0.00002 0.00002 3.12715 D3 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D4 -3.11320 0.00000 0.00000 0.00001 0.00001 -3.11319 D5 1.25110 0.00000 0.00000 0.00000 0.00000 1.25110 D6 -0.86318 0.00000 0.00000 0.00000 0.00000 -0.86318 D7 -2.96353 0.00000 0.00000 0.00000 0.00000 -2.96353 D8 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D9 3.08534 0.00000 0.00000 0.00001 0.00001 3.08535 D10 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D11 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14144 D12 -3.07988 -0.00001 0.00000 -0.00001 -0.00001 -3.07989 D13 0.06859 -0.00001 0.00000 -0.00002 -0.00002 0.06858 D14 -1.58843 -0.00001 0.00000 -0.00001 -0.00001 -1.58844 D15 2.55304 -0.00001 0.00000 -0.00001 -0.00001 2.55303 D16 0.50882 0.00000 0.00000 -0.00001 -0.00001 0.50880 D17 1.47795 0.00000 0.00000 0.00000 0.00000 1.47795 D18 -0.66377 0.00000 0.00000 0.00000 0.00000 -0.66376 D19 -2.70799 0.00000 0.00000 0.00000 0.00000 -2.70799 D20 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D21 3.13196 0.00000 0.00000 0.00000 0.00000 3.13196 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D24 0.00465 0.00000 0.00000 0.00000 0.00000 0.00465 D25 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D26 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.13521 -0.00001 0.00000 -0.00002 -0.00002 -3.13523 D28 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D29 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13638 D30 0.94553 0.00000 0.00000 0.00000 0.00000 0.94553 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09880 0.00000 0.00000 0.00000 0.00000 -1.09880 D33 3.07080 0.00000 0.00000 0.00000 0.00000 3.07080 D34 -1.08958 0.00000 0.00000 0.00000 0.00000 -1.08957 D35 1.02647 0.00000 0.00000 0.00000 0.00000 1.02647 D36 -1.11712 0.00000 0.00000 0.00000 0.00000 -1.11712 D37 1.00568 0.00000 0.00000 0.00001 0.00001 1.00569 D38 3.12173 0.00000 0.00000 0.00000 0.00000 3.12173 D39 -1.03993 0.00000 0.00000 0.00000 0.00000 -1.03992 D40 1.09198 0.00000 0.00000 0.00000 0.00000 1.09199 D41 -3.12832 0.00000 0.00000 0.00000 0.00000 -3.12832 D42 3.12956 0.00000 0.00000 0.00000 0.00000 3.12956 D43 -1.02171 0.00000 0.00000 0.00000 0.00000 -1.02171 D44 1.04117 0.00000 0.00000 0.00000 0.00000 1.04117 D45 1.02521 0.00000 0.00000 0.00000 0.00000 1.02521 D46 -3.12606 0.00000 0.00000 0.00000 0.00000 -3.12606 D47 -1.06319 0.00000 0.00000 0.00000 0.00000 -1.06319 D48 -0.02913 -0.00001 0.00000 -0.00002 -0.00002 -0.02915 D49 -3.13861 0.00000 0.00000 -0.00001 -0.00001 -3.13861 D50 2.04356 -0.00001 0.00000 -0.00002 -0.00002 2.04354 D51 -1.06591 0.00000 0.00000 -0.00001 -0.00001 -1.06592 D52 -2.13086 -0.00001 0.00000 -0.00002 -0.00002 -2.13089 D53 1.04285 0.00000 0.00000 -0.00001 -0.00001 1.04284 D54 1.00564 0.00000 0.00000 0.00000 0.00000 1.00564 D55 3.10248 0.00000 0.00000 0.00000 0.00000 3.10248 D56 -1.08953 0.00000 0.00000 0.00000 0.00000 -1.08952 D57 -1.13325 0.00000 0.00000 -0.00001 -0.00001 -1.13326 D58 0.96359 0.00000 0.00000 0.00000 0.00000 0.96358 D59 3.05477 0.00000 0.00000 0.00000 0.00000 3.05476 D60 3.08338 0.00000 0.00000 0.00000 0.00000 3.08338 D61 -1.10296 0.00000 0.00000 0.00000 0.00000 -1.10296 D62 0.98822 0.00000 0.00000 0.00000 0.00000 0.98822 D63 2.37337 -0.00002 0.00000 -0.00004 -0.00004 2.37332 D64 -0.78437 -0.00001 0.00000 -0.00002 -0.00002 -0.78439 D65 -1.76098 -0.00002 0.00000 -0.00004 -0.00004 -1.76102 D66 1.36447 -0.00001 0.00000 -0.00003 -0.00003 1.36444 D67 0.31355 -0.00002 0.00000 -0.00005 -0.00005 0.31351 D68 -2.84419 -0.00001 0.00000 -0.00003 -0.00003 -2.84421 D69 -0.01445 0.00000 0.00000 0.00000 0.00000 -0.01445 D70 3.13771 0.00000 0.00000 0.00000 0.00000 3.13771 D71 3.10465 0.00000 0.00000 -0.00001 -0.00001 3.10464 D72 -0.02639 0.00000 0.00000 -0.00001 -0.00001 -0.02639 D73 2.84062 -0.00003 0.00000 -0.00007 -0.00007 2.84055 D74 -0.29913 -0.00003 0.00000 -0.00007 -0.00007 -0.29921 D75 -0.31202 -0.00003 0.00000 -0.00008 -0.00008 -0.31210 D76 2.83141 -0.00003 0.00000 -0.00008 -0.00008 2.83134 D77 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D78 -0.02846 0.00000 0.00000 0.00000 0.00000 -0.02846 D79 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11131 0.00000 0.00000 0.00000 0.00000 3.11130 D81 -3.13559 0.00000 0.00000 0.00000 0.00000 -3.13559 D82 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D83 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D84 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D85 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D86 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D87 -3.11583 0.00000 0.00000 0.00000 0.00000 -3.11583 D88 0.01617 0.00000 0.00000 0.00000 0.00000 0.01617 D89 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00659 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D94 0.00226 0.00000 0.00000 0.00000 0.00000 0.00227 D95 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D96 3.14005 0.00000 0.00000 0.00001 0.00001 3.14005 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13876 0.00000 0.00000 -0.00001 -0.00001 3.13875 D100 0.00354 0.00000 0.00000 -0.00001 -0.00001 0.00353 D101 -3.10955 0.00001 0.00000 0.00001 0.00001 -3.10953 D102 0.02606 0.00000 0.00000 0.00001 0.00001 0.02607 D103 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D104 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D105 -0.02273 0.00000 0.00000 -0.00001 -0.00001 -0.02273 D106 3.10836 -0.00001 0.00000 -0.00001 -0.00001 3.10834 D107 -3.13315 0.00000 0.00000 0.00000 0.00000 -3.13315 D108 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00398 0.00000 0.00000 0.00000 0.00000 0.00398 D112 -3.13573 0.00000 0.00000 0.00000 0.00000 -3.13573 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D121 3.13221 0.00000 0.00000 0.00000 0.00000 3.13220 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.022338 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032969 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.409838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993844 7.922330 6.673789 2 9 0 -2.010946 10.813921 2.838782 3 9 0 2.401401 9.473071 -0.008322 4 8 0 1.072451 8.392310 4.463337 5 7 0 1.121895 11.162727 5.087404 6 7 0 2.149140 10.897128 5.925707 7 7 0 2.715930 12.532455 4.469992 8 7 0 -0.510382 7.359800 6.486160 9 7 0 3.778833 4.298025 11.973528 10 6 0 3.076085 11.743116 5.516581 11 6 0 1.480372 12.132804 4.228061 12 6 0 -0.103066 10.394484 5.143591 13 6 0 -0.065026 9.168311 4.190297 14 6 0 -1.365517 8.318567 4.370629 15 6 0 -1.374806 7.103634 3.431672 16 6 0 -1.498367 7.858095 5.798816 17 6 0 -2.209822 7.232375 8.038190 18 6 0 -0.890527 7.007411 7.764708 19 6 0 2.999248 4.752655 11.272462 20 6 0 0.110670 6.431952 8.681946 21 6 0 -0.113244 6.391230 10.063513 22 6 0 0.828176 5.838447 10.916604 23 6 0 2.019287 5.323004 10.392503 24 6 0 2.258812 5.366431 9.014745 25 6 0 1.307944 5.918018 8.170414 26 6 0 0.058580 9.653435 2.748513 27 6 0 1.182368 9.327021 1.991610 28 6 0 1.305222 9.802709 0.696266 29 6 0 0.343775 10.604609 0.103922 30 6 0 -0.783063 10.936544 0.847729 31 6 0 -0.904164 10.459925 2.141677 32 1 0 4.044249 11.797085 5.993830 33 1 0 0.818600 12.511983 3.462708 34 1 0 0.912840 7.953511 5.317859 35 1 0 -2.220437 8.956429 4.135582 36 1 0 -2.758649 7.017148 8.942797 37 1 0 -1.021450 6.809192 10.483608 38 1 0 0.649315 5.812302 11.985306 39 1 0 3.182776 4.967793 8.611771 40 1 0 1.487541 5.947948 7.102280 41 1 0 1.956728 8.707161 2.422964 42 1 0 0.474826 10.959350 -0.911078 43 1 0 -1.567159 11.560701 0.436140 44 1 0 -0.941890 11.046358 4.897499 45 1 0 -0.211622 10.058928 6.175346 46 1 0 -0.494332 6.483178 3.611150 47 1 0 -2.270368 6.500892 3.599145 48 1 0 -1.367744 7.426503 2.388227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902516 0.000000 3 F 8.727203 5.419658 0.000000 4 O 4.652068 4.243903 4.788516 0.000000 5 N 5.473216 3.872036 5.518922 2.840266 0.000000 6 N 5.988267 5.180961 6.107723 3.093848 1.352231 7 N 7.662342 5.287491 5.432684 4.454421 2.190502 8 N 2.553279 5.242710 7.424465 2.768257 4.368420 9 N 9.332308 12.626243 13.124143 8.971658 10.079789 10 C 7.265093 5.823393 6.011062 4.043733 2.083244 11 C 6.612737 3.982318 5.086199 3.770020 1.344629 12 C 4.099958 3.021271 5.802031 2.419356 1.447025 13 C 4.037100 2.884654 4.878990 1.403774 2.488227 14 C 2.848332 2.998321 5.890481 2.440844 3.845807 15 C 3.715221 3.810830 5.630944 2.951963 5.044918 16 C 1.733827 4.214433 7.179080 2.945844 4.276970 17 C 1.718232 6.316714 9.540988 4.989824 5.937604 18 C 2.539906 6.325314 8.794104 4.082925 5.337082 19 C 8.192179 11.531174 12.243196 7.957627 9.103210 20 C 3.986469 7.605621 9.487708 4.750231 6.026901 21 C 4.704504 8.680911 10.828806 6.064006 7.003885 22 C 6.078807 9.902887 11.620652 6.944534 7.900241 23 C 6.761421 10.171119 11.204741 6.743305 7.940513 24 C 6.293099 9.276233 9.914663 5.592737 7.093210 25 C 4.976197 7.963115 8.984752 4.463183 6.086587 26 C 5.265150 2.374409 3.622358 2.357751 2.979766 27 C 6.429363 3.622959 2.346721 2.644844 3.599641 28 C 7.599248 4.075524 1.344141 4.029172 4.600581 29 C 7.842032 3.614966 2.350915 4.942644 5.074649 30 C 6.922139 2.342440 3.607685 4.794651 4.653479 31 C 5.598766 1.355077 4.064866 3.684038 3.643645 32 H 8.062929 6.898285 6.642727 4.771424 3.124767 33 H 6.775742 3.358427 4.877324 4.247046 2.133569 34 H 4.135420 4.782917 5.735249 0.973770 3.224264 35 H 2.847808 2.275050 6.228985 3.356898 4.116418 36 H 2.454195 7.227278 10.619803 6.052600 6.863563 37 H 4.432172 8.686791 11.353095 6.567675 7.257149 38 H 6.777688 10.758815 12.661681 7.963386 8.742507 39 H 7.115877 9.720050 9.757770 5.778434 7.419272 40 H 4.915750 7.354898 7.988885 3.620943 5.602440 41 H 6.572186 4.511516 2.587567 2.245929 3.718332 42 H 8.876112 4.501295 2.595320 5.985915 6.036708 43 H 7.360804 2.554861 4.506132 5.764074 5.387360 44 H 4.138269 2.331357 6.141654 3.360064 2.075768 45 H 3.543199 3.865262 6.738611 2.712459 2.044568 46 H 4.206955 4.653171 5.515914 2.612626 5.166206 47 H 3.463718 4.387216 6.608562 3.936842 5.954415 48 H 4.610432 3.477256 4.913078 3.345656 5.238628 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460925 6.421088 0.000000 9 N 9.098361 11.191007 7.608090 0.000000 10 C 1.319965 1.359455 5.745980 9.880050 0.000000 11 C 2.203667 1.320929 5.643020 11.254285 2.087688 12 C 2.436553 3.601581 3.343308 9.944043 3.473461 13 C 3.301967 4.373717 2.956355 9.953573 4.272614 14 C 4.628181 5.867277 2.475067 10.021634 5.724384 15 C 5.747087 6.876360 3.184768 10.363143 6.758852 16 C 4.749330 6.432395 1.302634 8.868483 6.008216 17 C 6.074006 8.067584 2.305024 7.743467 7.392301 18 C 5.267959 7.374808 1.379628 6.845280 6.573811 19 C 8.189324 10.338238 6.482546 1.142774 9.055530 20 C 5.629388 7.857739 2.463348 5.370621 6.857236 21 C 6.522494 8.775326 3.727372 4.814345 7.712917 22 C 7.228019 9.483257 4.871868 3.492329 8.311346 23 C 7.144227 9.356155 5.080087 2.578027 8.130762 24 C 6.335833 8.497978 4.246845 3.493759 7.318961 25 C 5.526107 7.708847 2.867361 4.815946 6.640853 26 C 4.001471 4.279456 4.422045 11.296972 4.597206 27 C 4.344768 4.332320 5.190023 11.474803 4.674302 28 C 5.408974 4.866479 6.541184 12.790501 5.489679 29 C 6.102302 5.329753 7.210501 13.873001 6.169165 30 C 5.863893 5.283055 6.682765 13.735510 6.110791 31 C 4.881874 4.777186 5.351669 12.512583 5.373913 32 H 2.099047 2.151112 6.377816 9.594953 1.080750 33 H 3.231789 2.148231 6.119840 12.192872 3.147346 34 H 3.250045 4.993669 1.934678 8.116306 4.368092 35 H 5.105298 6.104712 3.316433 10.914456 6.142144 36 H 6.945752 8.966360 3.347713 7.701793 8.253354 37 H 6.894804 9.104248 4.067426 5.618588 8.112014 38 H 8.051315 10.291322 5.829259 3.476644 9.105393 39 H 6.590929 8.636920 4.886649 3.479264 7.449603 40 H 5.129953 7.196778 2.522821 5.630392 6.214651 41 H 4.135480 4.404496 4.940807 10.675852 4.476657 42 H 7.039093 6.037642 8.285320 14.876249 6.978226 43 H 6.662324 5.963314 7.440906 14.643681 6.885047 44 H 3.260974 3.971258 4.037418 10.857964 4.124665 45 H 2.517558 4.194893 2.733341 9.095638 3.752263 46 H 5.641637 6.901966 3.005728 9.641794 6.636678 47 H 6.653708 7.874090 3.488571 10.562942 7.729297 48 H 6.076798 6.861550 4.187191 11.320451 6.940271 11 12 13 14 15 11 C 0.000000 12 C 2.523336 0.000000 13 C 3.343336 1.553614 0.000000 14 C 4.761073 2.549645 1.563925 0.000000 15 C 5.837707 3.921439 2.560064 1.535509 0.000000 16 C 5.441810 2.968073 2.521600 1.506453 2.487539 17 C 7.221414 4.776616 4.811889 3.917099 4.683357 18 C 6.663234 4.354608 4.257623 3.669402 4.361076 19 C 10.314901 8.889188 8.890718 8.910791 9.281026 20 C 7.362940 5.316700 5.262456 4.932129 5.497561 21 C 8.340131 6.342853 6.496858 6.139360 6.788253 22 C 9.207655 7.412987 7.558374 7.335739 7.904305 23 C 9.201313 7.601012 7.589342 7.529492 7.946300 24 C 8.324789 6.770939 6.567329 6.589284 6.884167 25 C 7.361756 5.584923 5.318908 5.229569 5.573016 26 C 3.218357 2.512306 1.526226 2.537950 3.003796 27 C 3.600408 3.567465 2.532866 3.628834 3.681897 28 C 4.234808 4.702358 3.806349 4.778752 4.685082 29 C 4.542659 5.063801 4.350693 5.133465 5.126818 30 C 4.240380 4.382996 3.849024 4.427628 4.660270 31 C 3.582951 3.107656 2.563057 3.125138 3.626331 32 H 3.131152 4.459867 5.200896 6.633282 7.613100 33 H 1.080501 2.856332 3.534165 4.814502 5.836286 34 H 4.356173 2.649676 1.924410 2.494277 3.084366 35 H 4.877899 2.750881 2.166492 1.092247 2.154862 36 H 8.146654 5.735198 5.871061 4.953708 5.682869 37 H 8.586724 6.497195 6.788664 6.305958 7.066920 38 H 10.040631 8.268709 8.516763 8.265846 8.884215 39 H 8.570442 7.230077 6.909559 7.064130 7.222659 40 H 6.820090 5.112551 4.610948 4.606700 4.796040 41 H 3.901323 3.806786 2.724631 3.870622 3.832480 42 H 5.366458 6.108359 5.433534 6.185227 6.094847 43 H 4.898307 5.065938 4.698258 5.102186 5.373608 44 H 2.737858 1.090470 2.189996 2.810319 4.228609 45 H 3.309944 1.090368 2.180621 2.759952 4.196964 46 H 6.016503 4.218978 2.780226 2.168968 1.091976 47 H 6.795735 4.716203 3.511142 2.172069 1.092418 48 H 5.800519 4.242682 2.824611 2.173868 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431561 0.000000 18 C 2.226626 1.365995 0.000000 19 C 7.735186 6.613921 5.702510 0.000000 20 C 3.596571 2.537673 1.474746 4.227848 0.000000 21 C 4.717828 3.033991 2.503668 3.719421 1.400187 22 C 5.973570 4.411093 3.775562 2.453393 2.420901 23 C 6.316845 5.203254 4.267265 1.435253 2.792596 24 C 5.537778 4.940050 3.764803 2.454029 2.420868 25 C 4.154968 3.757619 2.486896 3.720388 1.399736 26 C 3.866740 6.244026 5.750170 10.262694 6.751762 27 C 4.882510 7.242626 6.557907 10.505241 7.368213 28 C 6.138212 8.536158 7.911881 11.841820 8.749859 29 C 6.585487 8.991409 8.552834 12.885387 9.541902 30 C 5.873821 8.213357 7.955767 12.697300 9.081028 31 C 4.527390 6.847677 6.598371 11.453418 7.747875 32 H 6.802519 8.008083 7.101337 8.864535 7.175211 33 H 5.699509 7.614502 7.192261 11.222952 8.044152 34 H 2.460558 4.203720 3.183443 7.075018 3.778320 35 H 2.119922 4.266477 4.328728 9.790398 5.698813 36 H 3.490003 1.079744 2.208590 6.611252 2.939981 37 H 4.824410 2.751615 2.729259 4.584501 2.161016 38 H 6.860793 5.076515 4.648963 2.674544 3.403865 39 H 6.178970 5.876857 4.633504 2.675676 3.403898 40 H 3.776682 4.024447 2.686350 4.593953 2.150669 41 H 4.904587 7.146041 6.287308 9.748774 6.910815 42 H 7.650748 10.059179 9.630746 13.904475 10.613956 43 H 6.517079 8.771464 8.654374 13.587769 9.854567 44 H 3.359621 5.100790 4.953444 9.786900 6.059922 45 H 2.577044 3.930953 3.506955 8.027877 4.420618 46 H 2.772069 4.806546 4.205215 8.596250 5.107017 47 H 2.697506 4.499317 4.417289 9.471272 5.613285 48 H 3.440269 5.715669 5.413864 10.254254 6.541081 21 22 23 24 25 21 C 0.000000 22 C 1.385498 0.000000 23 C 2.407702 1.399682 0.000000 24 C 2.788687 2.426230 1.399098 0.000000 25 C 2.414028 2.788920 2.407848 1.386107 0.000000 26 C 8.011288 9.047880 9.001532 7.904750 6.701586 27 C 8.686374 9.589115 9.343853 8.134459 7.057952 28 C 10.069535 10.972614 10.704889 9.475599 8.423403 29 C 10.823811 11.826455 11.685786 10.512309 9.378809 30 C 10.297535 11.400392 11.422246 10.343080 9.120287 31 C 8.940655 10.067691 10.149416 9.120699 7.865622 32 H 7.941683 8.371511 8.084709 7.325777 6.840198 33 H 9.050004 10.004836 10.057093 9.162872 8.116793 34 H 5.100471 5.985534 5.822011 4.708672 3.526530 35 H 6.794180 8.062141 8.386066 7.533789 6.161273 36 H 2.940399 4.260348 5.272612 5.282514 4.282738 37 H 1.084440 2.133295 3.385725 3.872885 3.401637 38 H 2.147078 1.083881 2.157141 3.407861 3.872773 39 H 3.872657 3.407996 2.156592 1.083979 2.147724 40 H 3.395278 3.872444 3.391000 2.142555 1.083541 41 H 8.247807 9.035767 8.658521 7.396168 6.421326 42 H 11.901899 12.893509 12.724964 11.531925 10.420298 43 H 11.023775 12.178750 12.284162 11.251644 9.996254 44 H 7.003183 8.153839 8.468791 7.710886 6.486416 45 H 5.345982 6.432198 6.722376 6.015376 4.841127 46 H 6.464261 7.452139 7.324687 6.166503 4.935027 47 H 6.815664 7.974022 8.120239 7.150468 5.834429 48 H 7.845737 8.948587 8.942322 7.829849 6.547405 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442890 2.786028 2.381063 1.390394 0.000000 31 C 1.394830 2.378993 2.720759 2.393895 1.384245 32 H 5.568920 5.505392 6.288401 7.057374 7.108152 33 H 3.042860 3.527101 3.902584 3.891655 3.447528 34 H 3.197036 3.608754 4.993256 5.876844 5.635302 35 H 2.757481 4.038941 4.997535 5.054302 4.098399 36 H 7.297667 8.317820 9.606231 10.030983 9.208406 37 H 8.311912 9.127448 10.496028 11.135839 10.485325 38 H 10.021059 10.607137 11.991496 12.815103 12.343225 39 H 8.129799 8.175025 9.463447 10.593258 10.565710 40 H 5.893034 6.134347 7.478598 8.483496 8.316318 41 H 2.145782 1.081630 2.146199 3.402922 3.867553 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377688 2.162441 1.083413 44 H 2.749421 3.989083 4.924077 4.982616 4.054371 45 H 3.461303 4.470184 5.690939 6.121146 5.429573 46 H 3.331724 3.677183 4.770139 5.476245 5.249031 47 H 4.010748 4.742632 5.666881 5.990895 5.427465 48 H 2.668976 3.205050 3.956492 4.271733 3.877547 31 32 33 34 35 31 C 0.000000 32 H 6.412010 0.000000 33 H 2.987303 4.162027 0.000000 34 H 4.435283 5.003570 4.922411 0.000000 35 H 2.822894 7.125216 4.725513 3.495862 0.000000 36 H 7.845193 8.821770 8.545250 5.243738 5.211506 37 H 9.106559 8.408239 9.230420 5.633464 6.807763 38 H 10.995942 9.123650 10.842005 7.007787 8.929680 39 H 9.419591 7.364440 9.434881 4.991691 8.070948 40 H 7.119393 6.479029 7.535284 2.745309 5.621508 41 H 3.366898 5.162990 4.105249 3.168297 4.521493 42 H 3.386791 7.817950 4.653907 6.930121 6.061759 43 H 2.135446 7.901373 3.969496 6.556935 4.571092 44 H 2.817779 5.160146 2.702963 3.630761 2.565736 45 H 4.112286 4.600714 3.799637 2.536233 3.067814 46 H 4.259322 7.383325 6.171897 2.656100 3.061280 47 H 4.434486 8.582457 6.759700 3.898319 2.513945 48 H 3.078529 7.835306 5.638857 3.749872 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.331353 0.000000 38 H 4.724695 2.457711 0.000000 39 H 6.293645 4.956817 4.302599 0.000000 40 H 4.749823 4.297692 4.956306 2.472467 0.000000 41 H 8.221870 8.800331 10.076107 7.333990 5.452466 42 H 11.094826 12.218901 13.886659 11.572226 9.505453 43 H 9.717342 11.127725 13.089694 11.526893 9.234263 44 H 5.991626 7.011742 8.953451 8.231502 6.062752 45 H 4.837205 5.456897 7.247805 6.586179 4.543843 46 H 5.817105 6.900349 8.478473 6.389345 4.049973 47 H 5.390692 7.003619 8.906538 7.563967 5.167164 48 H 6.713016 8.126266 9.938718 8.092280 5.706231 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950550 2.519191 0.000000 44 H 4.471817 5.979484 4.534229 0.000000 45 H 4.539757 7.176307 6.085334 1.772344 0.000000 46 H 3.516472 6.436298 6.083822 4.762101 4.409196 47 H 4.911147 6.910575 6.008392 4.910380 4.851275 48 H 3.562780 5.173150 4.576243 4.425059 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774331 1.771386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321786 0.0730478 0.0655504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1242361929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0817750359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000495 0.000266 -0.000397 Rot= 1.000000 -0.000002 0.000016 0.000015 Ang= 0.00 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3645 3644. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2950 902. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390328 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000334 0.000038571 -0.000022356 2 9 0.000001288 0.000003450 -0.000000002 3 9 0.000000777 -0.000000601 -0.000002026 4 8 -0.000000234 0.000001349 -0.000007185 5 7 0.000013110 -0.000016950 -0.000018047 6 7 -0.000001902 0.000004158 0.000003185 7 7 0.000003271 0.000001382 0.000001392 8 7 -0.000004683 0.000023718 0.000003609 9 7 0.029604466 -0.017256602 0.026609145 10 6 0.000001224 0.000000298 0.000000008 11 6 -0.000003582 0.000005452 0.000008943 12 6 -0.000000432 0.000007470 0.000006709 13 6 -0.000005645 0.000012986 0.000005819 14 6 0.000001080 0.000018611 0.000007921 15 6 0.000011022 0.000004010 -0.000000304 16 6 -0.000030051 -0.000011922 -0.000015497 17 6 0.000013235 -0.000025552 -0.000009141 18 6 -0.000022522 0.000008562 0.000011249 19 6 -0.029026398 0.016916108 -0.026093256 20 6 0.000060892 -0.000038919 0.000052912 21 6 -0.000045216 0.000073350 -0.000130944 22 6 0.000362168 -0.000158924 -0.000173751 23 6 -0.000665661 0.000387081 -0.000604737 24 6 -0.000086284 -0.000004475 0.000424554 25 6 -0.000141942 0.000034503 -0.000041798 26 6 -0.000007826 -0.000018136 -0.000005574 27 6 0.000005589 0.000012978 0.000003744 28 6 -0.000002228 0.000002340 0.000001517 29 6 0.000000000 0.000000429 -0.000000185 30 6 0.000000938 0.000004613 0.000002166 31 6 -0.000003312 -0.000003888 -0.000000880 32 1 0.000002018 -0.000002137 -0.000000774 33 1 0.000003026 -0.000003749 -0.000002874 34 1 -0.000006969 -0.000007301 0.000008074 35 1 -0.000008299 -0.000011652 -0.000003790 36 1 0.000003301 -0.000007893 -0.000004129 37 1 -0.000016480 0.000009632 -0.000012517 38 1 0.000000513 -0.000001731 0.000012605 39 1 0.000009610 -0.000010624 -0.000004730 40 1 -0.000014196 0.000007415 -0.000012689 41 1 -0.000001252 -0.000000395 0.000000092 42 1 -0.000000199 0.000001929 0.000000611 43 1 -0.000000702 0.000000710 0.000000522 44 1 -0.000000042 0.000000629 0.000003739 45 1 0.000002880 -0.000003149 -0.000000580 46 1 -0.000001471 0.000000527 0.000000154 47 1 -0.000001722 0.000002139 0.000001146 48 1 -0.000000827 0.000000201 -0.000002053 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604466 RMS 0.005064312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043385044 RMS 0.002691362 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312146 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27644 R2 3.24699 0.00004 0.00000 0.00004 0.00004 3.24703 R3 2.56073 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84017 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46162 0.00002 0.00000 0.00002 0.00002 2.46164 R14 2.60712 0.00001 0.00000 0.00001 0.00001 2.60713 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 -0.00001 0.00000 -0.00001 -0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78687 0.00006 0.00000 0.00007 0.00007 2.78694 R32 2.71223 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64597 -0.00012 0.00000 -0.00013 -0.00013 2.64584 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61821 0.00015 0.00000 0.00017 0.00017 2.61838 R36 2.04929 0.00001 0.00000 0.00002 0.00002 2.04931 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64391 -0.00030 0.00000 -0.00035 -0.00035 2.64357 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61953 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04760 0.00001 0.00000 0.00001 0.00001 2.04761 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86186 -0.00001 0.00000 -0.00001 -0.00001 1.86185 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25690 0.00000 0.00000 0.00000 0.00000 2.25690 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95813 0.00002 0.00000 0.00003 0.00003 1.95815 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A17 1.85919 0.00000 0.00000 0.00000 0.00000 1.85919 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92946 -0.00001 0.00000 -0.00001 -0.00001 1.92945 A23 1.86903 0.00000 0.00000 0.00000 0.00000 1.86903 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90791 0.00000 0.00000 0.00000 0.00000 1.90791 A26 1.92728 0.00001 0.00000 0.00001 0.00001 1.92729 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92701 -0.00001 0.00000 -0.00002 -0.00002 1.92700 A29 1.88468 0.00001 0.00000 0.00001 0.00001 1.88468 A30 1.91489 0.00001 0.00000 0.00001 0.00001 1.91490 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92863 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14500 0.00001 0.00000 0.00002 0.00002 2.14502 A41 2.15350 -0.00001 0.00000 -0.00001 -0.00001 2.15349 A42 1.92607 0.00002 0.00000 0.00002 0.00002 1.92609 A43 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A44 2.24698 -0.00001 0.00000 -0.00001 -0.00001 2.24697 A45 1.99281 -0.00003 0.00000 -0.00003 -0.00003 1.99277 A46 2.08174 0.00001 0.00000 0.00001 0.00001 2.08175 A47 2.20859 0.00002 0.00000 0.00002 0.00002 2.20862 A48 2.11353 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09056 0.00005 0.00000 0.00005 0.00005 2.09061 A50 2.07910 -0.00009 0.00000 -0.00010 -0.00010 2.07900 A51 2.10654 -0.00001 0.00000 -0.00001 -0.00001 2.10653 A52 2.10012 -0.00001 0.00000 -0.00002 -0.00002 2.10011 A53 2.07637 0.00003 0.00000 0.00003 0.00003 2.07640 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09526 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09347 0.00003 0.00000 0.00003 0.00003 2.09350 A59 2.09785 -0.00007 0.00000 -0.00008 -0.00008 2.09777 A60 2.08835 0.00009 0.00000 0.00011 0.00011 2.08846 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10630 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A64 2.08505 -0.00001 0.00000 -0.00001 -0.00001 2.08504 A65 2.09182 0.00002 0.00000 0.00003 0.00003 2.09184 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14104 0.00002 0.00000 0.00002 0.00002 3.14106 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14234 D1 0.00027 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12715 0.00001 0.00000 0.00001 0.00001 3.12716 D3 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D4 -3.11319 0.00000 0.00000 0.00001 0.00001 -3.11318 D5 1.25110 0.00000 0.00000 0.00000 0.00000 1.25111 D6 -0.86318 0.00001 0.00000 0.00001 0.00001 -0.86318 D7 -2.96353 0.00000 0.00000 0.00000 0.00000 -2.96353 D8 0.00550 0.00000 0.00000 0.00000 0.00000 0.00550 D9 3.08535 0.00000 0.00000 0.00001 0.00001 3.08535 D10 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D11 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D12 -3.07989 0.00000 0.00000 -0.00001 -0.00001 -3.07989 D13 0.06858 -0.00001 0.00000 -0.00001 -0.00001 0.06857 D14 -1.58844 0.00000 0.00000 -0.00001 -0.00001 -1.58845 D15 2.55303 -0.00001 0.00000 -0.00001 -0.00001 2.55302 D16 0.50880 -0.00001 0.00000 -0.00001 -0.00001 0.50880 D17 1.47795 0.00000 0.00000 0.00000 0.00000 1.47796 D18 -0.66376 0.00000 0.00000 0.00000 0.00000 -0.66376 D19 -2.70799 0.00000 0.00000 0.00000 0.00000 -2.70799 D20 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D21 3.13196 0.00000 0.00000 0.00000 0.00000 3.13196 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D24 0.00465 0.00000 0.00000 0.00000 0.00000 0.00465 D25 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D26 -0.00842 0.00000 0.00000 0.00000 0.00000 -0.00842 D27 -3.13523 -0.00001 0.00000 -0.00001 -0.00001 -3.13524 D28 0.01495 0.00000 0.00000 0.00000 0.00000 0.01495 D29 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13637 D30 0.94553 0.00000 0.00000 0.00000 0.00000 0.94553 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09880 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2.04353 D51 -1.06592 0.00000 0.00000 0.00000 0.00000 -1.06592 D52 -2.13089 -0.00001 0.00000 -0.00001 -0.00001 -2.13090 D53 1.04284 0.00000 0.00000 0.00000 0.00000 1.04283 D54 1.00564 0.00000 0.00000 -0.00001 -0.00001 1.00564 D55 3.10248 -0.00001 0.00000 -0.00001 -0.00001 3.10248 D56 -1.08952 -0.00001 0.00000 -0.00001 -0.00001 -1.08953 D57 -1.13326 0.00001 0.00000 0.00001 0.00001 -1.13325 D58 0.96358 0.00001 0.00000 0.00001 0.00001 0.96359 D59 3.05476 0.00001 0.00000 0.00001 0.00001 3.05477 D60 3.08338 0.00000 0.00000 0.00000 0.00000 3.08338 D61 -1.10296 0.00000 0.00000 0.00000 0.00000 -1.10296 D62 0.98822 0.00000 0.00000 0.00000 0.00000 0.98822 D63 2.37332 -0.00002 0.00000 -0.00002 -0.00002 2.37330 D64 -0.78439 -0.00001 0.00000 -0.00001 -0.00001 -0.78440 D65 -1.76102 -0.00002 0.00000 -0.00002 -0.00002 -1.76105 D66 1.36444 -0.00001 0.00000 -0.00001 -0.00001 1.36443 D67 0.31351 -0.00002 0.00000 -0.00002 -0.00002 0.31348 D68 -2.84421 -0.00001 0.00000 -0.00001 -0.00001 -2.84422 D69 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0.00000 0.00000 -3.11582 D88 0.01617 0.00000 0.00000 0.00000 0.00000 0.01617 D89 3.13861 -0.00001 0.00000 -0.00001 -0.00001 3.13861 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00659 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14104 0.00001 0.00000 0.00001 0.00001 3.14105 D94 0.00227 0.00000 0.00000 0.00001 0.00001 0.00227 D95 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14005 0.00000 0.00000 0.00000 0.00000 3.14005 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13875 0.00000 0.00000 0.00000 0.00000 3.13875 D100 0.00353 0.00000 0.00000 0.00000 0.00000 0.00353 D101 -3.10953 0.00000 0.00000 0.00001 0.00001 -3.10953 D102 0.02607 0.00000 0.00000 0.00000 0.00000 0.02607 D103 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D104 3.13725 0.00000 0.00000 0.00000 0.00000 3.13725 D105 -0.02273 0.00000 0.00000 0.00000 0.00000 -0.02274 D106 3.10834 -0.00001 0.00000 -0.00001 -0.00001 3.10834 D107 -3.13315 0.00000 0.00000 0.00000 0.00000 -3.13314 D108 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00398 0.00000 0.00000 0.00000 0.00000 0.00398 D112 -3.13573 0.00000 0.00000 0.00000 0.00000 -3.13573 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D121 3.13220 0.00000 0.00000 0.00000 0.00000 3.13220 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00845 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032977 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.068583D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994419 7.922811 6.673171 2 9 0 -2.011020 10.814294 2.838171 3 9 0 2.401550 9.473155 -0.008454 4 8 0 1.072046 8.392469 4.463055 5 7 0 1.121628 11.162887 5.087115 6 7 0 2.148773 10.897225 5.925522 7 7 0 2.715817 12.532508 4.469857 8 7 0 -0.510991 7.360095 6.485714 9 7 0 3.796283 4.287370 11.989941 10 6 0 3.075815 11.743151 5.516485 11 6 0 1.480256 12.132937 4.227805 12 6 0 -0.103393 10.394730 5.143186 13 6 0 -0.065346 9.168552 4.189901 14 6 0 -1.365908 8.318897 4.370113 15 6 0 -1.375192 7.103962 3.431160 16 6 0 -1.498904 7.858453 5.798294 17 6 0 -2.210509 7.232808 8.037641 18 6 0 -0.891213 7.007742 7.764258 19 6 0 2.998685 4.752550 11.272619 20 6 0 0.109925 6.432216 8.681579 21 6 0 -0.113964 6.391550 10.063081 22 6 0 0.827493 5.838669 10.916214 23 6 0 2.018439 5.323146 10.392295 24 6 0 2.257928 5.366508 9.014715 25 6 0 1.307131 5.918157 8.170203 26 6 0 0.058440 9.653667 2.748128 27 6 0 1.182288 9.327182 1.991345 28 6 0 1.305314 9.802864 0.696016 29 6 0 0.343985 10.604828 0.103568 30 6 0 -0.782913 10.936835 0.847254 31 6 0 -0.904186 10.460222 2.141188 32 1 0 4.043934 11.797057 5.993831 33 1 0 0.818587 12.512155 3.462383 34 1 0 0.912310 7.953682 5.317568 35 1 0 -2.220768 8.956811 4.134985 36 1 0 -2.759404 7.017630 8.942215 37 1 0 -1.022140 6.809608 10.483164 38 1 0 0.648610 5.812585 11.984922 39 1 0 3.181881 4.967761 8.611801 40 1 0 1.486804 5.948004 7.102074 41 1 0 1.956560 8.707271 2.422783 42 1 0 0.475170 10.959562 -0.911417 43 1 0 -1.566923 11.561045 0.435580 44 1 0 -0.942148 11.046661 4.897010 45 1 0 -0.212073 10.059183 6.174931 46 1 0 -0.494774 6.483450 3.610720 47 1 0 -2.270809 6.501279 3.598558 48 1 0 -1.368017 7.426823 2.387712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902547 0.000000 3 F 8.727208 5.419659 0.000000 4 O 4.652024 4.243911 4.788513 0.000000 5 N 5.473163 3.872048 5.518897 2.840269 0.000000 6 N 5.988200 5.180974 6.107696 3.093857 1.352231 7 N 7.662291 5.287500 5.432649 4.454431 2.190504 8 N 2.553273 5.242724 7.424429 2.768204 4.368381 9 N 9.359386 12.652288 13.145309 8.995961 10.103243 10 C 7.265030 5.823404 6.011029 4.043745 2.083245 11 C 6.612692 3.982326 5.086169 3.770024 1.344628 12 C 4.099911 3.021286 5.802020 2.419356 1.447027 13 C 4.037074 2.884665 4.878990 1.403773 2.488227 14 C 2.848334 2.998336 5.890493 2.440834 3.845804 15 C 3.715244 3.810837 5.630969 2.951954 5.044916 16 C 1.733815 4.214450 7.179076 2.945814 4.276944 17 C 1.718254 6.316749 9.540958 4.989754 5.937530 18 C 2.539941 6.325357 8.794067 4.082866 5.337027 19 C 8.192849 11.531774 12.243500 7.958085 9.103638 20 C 3.986543 7.605684 9.487652 4.750180 6.026854 21 C 4.704601 8.680945 10.828662 6.063875 7.003755 22 C 6.078987 9.902969 11.620479 6.944420 7.900140 23 C 6.761575 10.171236 11.204684 6.743314 7.940515 24 C 6.293223 9.276421 9.914775 5.592885 7.093323 25 C 4.976251 7.963219 8.984776 4.463231 6.086628 26 C 5.265146 2.374411 3.622361 2.357751 2.979761 27 C 6.429357 3.622959 2.346723 2.644842 3.599623 28 C 7.599255 4.075524 1.344143 4.029170 4.600560 29 C 7.842055 3.614966 2.350916 4.942644 5.074633 30 C 6.922168 2.342438 3.607686 4.794652 4.653472 31 C 5.598785 1.355077 4.064868 3.684041 3.643645 32 H 8.062859 6.898296 6.642694 4.771438 3.124768 33 H 6.775710 3.358430 4.877295 4.247046 2.133568 34 H 4.135353 4.782925 5.735255 0.973777 3.224271 35 H 2.847820 2.275074 6.229006 3.356893 4.116423 36 H 2.454210 7.227315 10.619771 6.052526 6.863481 37 H 4.432286 8.686848 11.352982 6.567555 7.257006 38 H 6.777862 10.758893 12.661502 7.963264 8.742381 39 H 7.115988 9.720235 9.757884 5.778592 7.419410 40 H 4.915809 7.355027 7.988934 3.621029 5.602537 41 H 6.572166 4.511517 2.587568 2.245924 3.718309 42 H 8.876141 4.501294 2.595320 5.985915 6.036691 43 H 7.360844 2.554858 4.506132 5.764077 5.387357 44 H 4.138237 2.331374 6.141646 3.360064 2.075770 45 H 3.543131 3.865278 6.738599 2.712456 2.044570 46 H 4.206969 4.653175 5.515927 2.612614 5.166201 47 H 3.463756 4.387228 6.608594 3.936830 5.954412 48 H 4.610460 3.477258 4.913117 3.345658 5.238634 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460880 6.421046 0.000000 9 N 9.120398 11.211663 7.634838 0.000000 10 C 1.319965 1.359454 5.745934 9.900170 0.000000 11 C 2.203666 1.320930 5.642982 11.276864 2.087687 12 C 2.436555 3.601585 3.343281 9.969222 3.473465 13 C 3.301971 4.373722 2.956328 9.978915 4.272620 14 C 4.628180 5.867278 2.475066 10.048045 5.724385 15 C 5.747088 6.876363 3.184768 10.388940 6.758855 16 C 4.749302 6.432372 1.302644 8.895400 6.008190 17 C 6.073906 8.067502 2.305003 7.770318 7.392201 18 C 5.267878 7.374740 1.379636 6.872368 6.573727 19 C 8.189678 10.338537 6.483176 1.169233 9.055801 20 C 5.629303 7.857661 2.463395 5.397672 6.857138 21 C 6.522306 8.775146 3.727366 4.840495 7.712707 22 C 7.227847 9.483078 4.871920 3.517546 8.311133 23 C 7.144187 9.356095 5.080211 2.605002 8.130684 24 C 6.335918 8.498056 4.247016 3.518955 7.319025 25 C 5.526127 7.708865 2.867447 4.842080 6.640860 26 C 4.001470 4.279454 4.422021 11.321648 4.597205 27 C 4.344752 4.332303 5.189988 11.498025 4.674287 28 C 5.408954 4.866452 6.541154 12.813210 5.489655 29 C 6.102286 5.329729 7.210483 13.896564 6.169145 30 C 5.863886 5.283043 6.682758 13.760229 6.110782 31 C 4.881876 4.777185 5.351663 12.537800 5.373913 32 H 2.099048 2.151112 6.377768 9.613015 1.080750 33 H 3.231787 2.148232 6.119806 12.216096 3.147345 34 H 3.250061 4.993686 1.934605 8.141235 4.368111 35 H 5.105302 6.104721 3.316439 10.941157 6.142151 36 H 6.945638 8.966266 3.347692 7.727871 8.253239 37 H 6.894593 9.104053 4.067421 5.643515 8.111781 38 H 8.051110 10.291109 5.829300 3.497736 9.105142 39 H 6.591051 8.637032 4.886799 3.500321 7.449707 40 H 5.130036 7.196856 2.522911 5.655320 6.214723 41 H 4.135459 4.404477 4.940759 10.698159 4.476638 42 H 7.039074 6.037612 8.285302 14.899429 6.978201 43 H 6.662320 5.963304 7.440907 14.668796 6.885040 44 H 3.260975 3.971260 4.037406 10.883492 4.124666 45 H 2.517561 4.194897 2.733316 9.121134 3.752267 46 H 5.641636 6.901965 3.005722 9.666814 6.636678 47 H 6.653705 7.874092 3.488580 10.588971 7.729298 48 H 6.076808 6.861563 4.187191 11.345878 6.940284 11 12 13 14 15 11 C 0.000000 12 C 2.523338 0.000000 13 C 3.343337 1.553613 0.000000 14 C 4.761072 2.549640 1.563922 0.000000 15 C 5.837707 3.921436 2.560062 1.535509 0.000000 16 C 5.441787 2.968049 2.521582 1.506452 2.487546 17 C 7.221348 4.776563 4.811853 3.917103 4.683377 18 C 6.663182 4.354580 4.257603 3.669425 4.361104 19 C 10.315287 8.889715 8.891246 8.911402 9.281617 20 C 7.362889 5.316695 5.262454 4.932178 5.497610 21 C 8.339995 6.342786 6.496795 6.139374 6.788269 22 C 9.207537 7.412968 7.558344 7.335801 7.904355 23 C 9.201295 7.601071 7.589400 7.529608 7.946410 24 C 8.324893 6.771085 6.567493 6.589470 6.884358 25 C 7.361791 5.584991 5.318981 5.229663 5.573107 26 C 3.218351 2.512302 1.526227 2.537954 3.003803 27 C 3.600389 3.567455 2.532864 3.628840 3.681912 28 C 4.234782 4.702348 3.806349 4.778763 4.685104 29 C 4.542638 5.063796 4.350696 5.133480 5.126841 30 C 4.240368 4.382996 3.849029 4.427643 4.660288 31 C 3.582947 3.107659 2.563062 3.125150 3.626342 32 H 3.131152 4.459870 5.200903 6.633284 7.613104 33 H 1.080501 2.856332 3.534162 4.814499 5.836282 34 H 4.356182 2.649675 1.924410 2.494260 3.084352 35 H 4.877906 2.750882 2.166493 1.092247 2.154859 36 H 8.146579 5.735139 5.871022 4.953710 5.682889 37 H 8.586580 6.497120 6.788611 6.305991 7.066969 38 H 10.040486 8.268670 8.516724 8.265905 8.884271 39 H 8.570572 7.230236 6.909727 7.064305 7.222832 40 H 6.820181 5.112665 4.611057 4.606811 4.796130 41 H 3.901302 3.806772 2.724627 3.870623 3.832493 42 H 5.366433 6.108353 5.433537 6.185244 6.094872 43 H 4.898299 5.065941 4.698264 5.102203 5.373625 44 H 2.737859 1.090470 2.189995 2.810318 4.228608 45 H 3.309945 1.090368 2.180619 2.759945 4.196958 46 H 6.016498 4.218974 2.780221 2.168967 1.091976 47 H 6.795734 4.716198 3.511138 2.172067 1.092418 48 H 5.800527 4.242685 2.824616 2.173871 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431561 0.000000 18 C 2.226660 1.365993 0.000000 19 C 7.735837 6.614565 5.703139 0.000000 20 C 3.596639 2.537719 1.474783 4.228440 0.000000 21 C 4.717867 3.034077 2.503676 3.719931 1.400117 22 C 5.973672 4.411266 3.775647 2.453722 2.420908 23 C 6.316987 5.203384 4.267378 1.435769 2.792671 24 C 5.537955 4.940109 3.764887 2.454342 2.420874 25 C 4.155061 3.757615 2.486906 3.720884 1.399666 26 C 3.866733 6.244007 5.750158 10.263183 6.751758 27 C 4.882501 7.242593 6.557875 10.505646 7.368176 28 C 6.138209 8.536138 7.911857 11.842200 8.749825 29 C 6.585493 8.991410 8.552830 12.885817 9.541894 30 C 5.873830 8.213374 7.955781 12.697800 9.081047 31 C 4.527396 6.847688 6.598386 11.453949 7.747900 32 H 6.802492 8.007970 7.101241 8.864718 7.175091 33 H 5.699490 7.614454 7.192225 11.223372 8.044120 34 H 2.460512 4.203624 3.183361 7.075510 3.778260 35 H 2.119923 4.266499 4.328765 9.791033 5.698879 36 H 3.489998 1.079742 2.208579 6.611880 2.940015 37 H 4.824458 2.751709 2.729258 4.584950 2.160950 38 H 6.860886 5.076674 4.649027 2.674679 3.403850 39 H 6.179132 5.876901 4.633567 2.675785 3.403882 40 H 3.776785 4.024441 2.686353 4.594382 2.150603 41 H 4.904569 7.145987 6.287254 9.749125 6.910750 42 H 7.650756 10.059185 9.630743 13.904886 10.613945 43 H 6.517094 8.771497 8.654402 13.588296 9.854603 44 H 3.359607 5.100762 4.953440 9.787461 6.059944 45 H 2.577014 3.930881 3.506920 8.028434 4.420617 46 H 2.772074 4.806549 4.205226 8.596800 5.107044 47 H 2.697516 4.499358 4.417334 9.471897 5.613356 48 H 3.440277 5.715691 5.413891 10.254823 6.541125 21 22 23 24 25 21 C 0.000000 22 C 1.385589 0.000000 23 C 2.407698 1.399502 0.000000 24 C 2.788485 2.425856 1.398915 0.000000 25 C 2.413834 2.788718 2.407839 1.386193 0.000000 26 C 8.011221 9.047833 9.001572 7.904909 6.701654 27 C 8.686260 9.588998 9.343843 8.134596 7.057997 28 C 10.069425 10.972493 10.704870 9.475731 8.423445 29 C 10.823738 11.826384 11.685797 10.512455 9.378866 30 C 10.297504 11.400381 11.422298 10.343243 9.120362 31 C 8.940633 10.067698 10.149485 9.120869 7.865704 32 H 7.941436 8.371244 8.084592 7.325812 6.840187 33 H 9.049899 10.004754 10.057095 9.162989 8.116838 34 H 5.100332 5.985425 5.822035 4.708827 3.526581 35 H 6.794226 8.062244 8.386198 7.533973 6.161369 36 H 2.940522 4.260570 5.272741 5.282526 4.282704 37 H 1.084448 2.133401 3.385698 3.872690 3.401467 38 H 2.147135 1.083889 2.156952 3.407494 3.872580 39 H 3.872464 3.407629 2.156398 1.083987 2.147777 40 H 3.395107 3.872249 3.390964 2.142654 1.083547 41 H 8.247653 9.035598 8.658478 7.396289 6.421351 42 H 11.901824 12.893430 12.724966 11.532067 10.420353 43 H 11.023771 12.178773 12.284233 11.251814 9.996337 44 H 7.003159 8.153872 8.468875 7.711038 6.486494 45 H 5.345920 6.432200 6.722454 6.015520 4.841197 46 H 6.464242 7.452140 7.324774 6.166692 4.935110 47 H 6.815722 7.974122 8.120376 7.150658 5.834520 48 H 7.845745 8.948622 8.942421 7.830041 6.547495 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381062 1.390394 0.000000 31 C 1.394831 2.378993 2.720760 2.393896 1.384245 32 H 5.568921 5.505379 6.288378 7.057353 7.108143 33 H 3.042850 3.527079 3.902557 3.891629 3.447511 34 H 3.197040 3.608759 4.993262 5.876849 5.635308 35 H 2.757492 4.038954 4.997556 5.054328 4.098426 36 H 7.297646 8.317785 9.606209 10.030986 9.208425 37 H 8.311865 9.127358 10.495947 11.135799 10.485324 38 H 10.021006 10.607015 11.991371 12.815028 12.343211 39 H 8.129960 8.175167 9.463581 10.593404 10.565871 40 H 5.893132 6.134420 7.478667 8.483580 8.316419 41 H 2.145781 1.081630 2.146199 3.402922 3.867553 42 H 3.907851 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377688 2.162441 1.083413 44 H 2.749418 3.989076 4.924071 4.982614 4.054374 45 H 3.461300 4.470174 5.690929 6.121142 5.429575 46 H 3.331724 3.677189 4.770149 5.476256 5.249039 47 H 4.010757 4.742650 5.666909 5.990927 5.427492 48 H 2.668991 3.205078 3.956527 4.271765 3.877570 31 32 33 34 35 31 C 0.000000 32 H 6.412011 0.000000 33 H 2.987295 4.162026 0.000000 34 H 4.435289 5.003592 4.922415 0.000000 35 H 2.822916 7.125223 4.725520 3.495847 0.000000 36 H 7.845205 8.821638 8.545196 5.243639 5.211527 37 H 9.106561 8.407965 9.230314 5.633329 6.807832 38 H 10.995944 9.123338 10.841900 7.007670 8.929781 39 H 9.419761 7.364522 9.435017 4.991858 8.071122 40 H 7.119503 6.479085 7.535379 2.745405 5.621621 41 H 3.366898 5.162973 4.105227 3.168301 4.521501 42 H 3.386792 7.817924 4.653880 6.930127 6.061787 43 H 2.135446 7.901365 3.969484 6.556940 4.571120 44 H 2.817784 5.160148 2.702964 3.630758 2.565740 45 H 4.112291 4.600718 3.799638 2.536227 3.067810 46 H 4.259325 7.383327 6.171888 2.656087 3.061277 47 H 4.434502 8.582457 6.759699 3.898296 2.513940 48 H 3.078542 7.835321 5.638861 3.749870 2.474067 36 37 38 39 40 36 H 0.000000 37 H 2.331498 0.000000 38 H 4.724908 2.457791 0.000000 39 H 6.293648 4.956631 4.302224 0.000000 40 H 4.749789 4.297550 4.956119 2.472537 0.000000 41 H 8.221812 8.800201 10.075933 7.334118 5.452521 42 H 11.094835 12.218860 13.886576 11.572366 9.505533 43 H 9.717380 11.127753 13.089716 11.527060 9.234371 44 H 5.991593 7.011714 8.953465 8.231665 6.062872 45 H 4.837127 5.456814 7.247783 6.586337 4.543960 46 H 5.817108 6.900362 8.478481 6.389517 4.050050 47 H 5.390734 7.003716 8.906649 7.564133 5.167241 48 H 6.713040 8.126311 9.938761 8.092455 5.706322 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950549 2.519191 0.000000 44 H 4.471806 5.979482 4.534236 0.000000 45 H 4.539741 7.176302 6.085339 1.772344 0.000000 46 H 3.516478 6.436310 6.083829 4.762098 4.409191 47 H 4.911160 6.910612 6.008420 4.910378 4.851265 48 H 3.562806 5.173184 4.576262 4.425061 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774331 1.771387 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320320 0.0729960 0.0654992 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2456833719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.2032322693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000585 -0.000233 0.000352 Rot= 1.000000 0.000000 -0.000015 -0.000017 Ang= 0.00 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1330 708. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2404 73. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438283 A.U. after 11 cycles NFock= 11 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 0.000008644 0.000013618 0.000023177 2 9 0.000000724 0.000001932 0.000002178 3 9 -0.000002263 0.000000119 0.000000313 4 8 -0.000004631 -0.000005409 0.000003084 5 7 0.000010688 -0.000018846 -0.000017272 6 7 -0.000000928 0.000002608 0.000004846 7 7 -0.000000176 -0.000000271 0.000001219 8 7 0.000008086 0.000007454 0.000005276 9 7 -0.015242377 0.008881522 -0.013704041 10 6 0.000001068 -0.000000608 0.000000916 11 6 -0.000002260 0.000008432 0.000006540 12 6 0.000002441 0.000010240 0.000006149 13 6 -0.000000864 0.000018982 0.000003972 14 6 0.000000231 0.000022854 0.000004205 15 6 0.000009668 -0.000001712 0.000002616 16 6 0.000006841 -0.000025198 -0.000002803 17 6 -0.000015280 -0.000014212 -0.000004308 18 6 0.000014856 0.000009711 -0.000002033 19 6 0.014945527 -0.008712206 0.013433677 20 6 -0.000035638 0.000008295 -0.000028607 21 6 0.000043088 0.000003075 0.000072372 22 6 -0.000186127 0.000077425 0.000088231 23 6 0.000341428 -0.000202217 0.000309600 24 6 0.000046947 0.000006329 -0.000219529 25 6 0.000054014 -0.000059858 0.000015349 26 6 -0.000010207 -0.000018730 -0.000007817 27 6 0.000006227 0.000011790 0.000004834 28 6 0.000001106 0.000001390 -0.000000022 29 6 -0.000001122 0.000000787 0.000000464 30 6 0.000001821 0.000004177 0.000001906 31 6 -0.000002960 -0.000003634 -0.000001359 32 1 0.000001810 -0.000002206 -0.000000746 33 1 0.000003192 -0.000003456 -0.000002802 34 1 0.000002744 0.000000733 -0.000005765 35 1 -0.000008562 -0.000011222 -0.000002566 36 1 -0.000002537 -0.000006297 -0.000000374 37 1 0.000008868 -0.000005092 0.000005563 38 1 0.000001356 0.000000363 -0.000007221 39 1 -0.000009002 -0.000003457 -0.000000413 40 1 0.000006052 -0.000003437 0.000005030 41 1 -0.000000687 -0.000000312 -0.000000712 42 1 -0.000000259 0.000001880 0.000000810 43 1 -0.000000650 0.000000669 0.000000670 44 1 -0.000000166 0.000000400 0.000003660 45 1 0.000003724 -0.000000708 0.000000630 46 1 -0.000001664 0.000000799 -0.000000270 47 1 -0.000001558 0.000001465 -0.000000134 48 1 -0.000001232 0.000002040 0.000001505 ------------------------------------------------------------------- Cartesian Forces: Max 0.015242377 RMS 0.002607576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022338521 RMS 0.001385761 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312166 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24703 -0.00002 0.00000 -0.00004 -0.00004 3.24699 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84017 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46164 -0.00001 0.00000 -0.00002 -0.00002 2.46162 R14 2.60713 -0.00001 0.00000 -0.00002 -0.00002 2.60712 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58136 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78694 -0.00003 0.00000 -0.00007 -0.00007 2.78686 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71224 R33 2.64584 0.00006 0.00000 0.00013 0.00013 2.64597 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61838 -0.00008 0.00000 -0.00017 -0.00017 2.61821 R36 2.04931 -0.00001 0.00000 -0.00001 -0.00001 2.04930 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64357 0.00016 0.00000 0.00035 0.00035 2.64391 R40 2.61953 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04761 0.00000 0.00000 -0.00001 -0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86185 0.00000 0.00000 0.00001 0.00001 1.86186 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25690 0.00000 0.00000 0.00000 0.00000 2.25690 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95815 -0.00001 0.00000 -0.00003 -0.00003 1.95813 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A17 1.85919 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86903 0.00000 0.00000 0.00000 0.00000 1.86903 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90791 0.00000 0.00000 0.00000 0.00000 1.90791 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92728 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92700 0.00001 0.00000 0.00001 0.00001 1.92701 A29 1.88468 0.00000 0.00000 0.00000 0.00000 1.88468 A30 1.91490 0.00000 0.00000 -0.00001 -0.00001 1.91489 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92863 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14502 -0.00001 0.00000 -0.00001 -0.00001 2.14501 A41 2.15349 0.00000 0.00000 0.00001 0.00001 2.15350 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Item Value Threshold Converged? Maximum Force 0.022339 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032970 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.409486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993827 7.922376 6.673805 2 9 0 -2.010981 10.813851 2.838744 3 9 0 2.401481 9.473172 -0.008263 4 8 0 1.072448 8.392315 4.463346 5 7 0 1.121855 11.162734 5.087404 6 7 0 2.149090 10.897162 5.925729 7 7 0 2.715871 12.532494 4.470015 8 7 0 -0.510385 7.359765 6.486145 9 7 0 3.778836 4.297984 11.973496 10 6 0 3.076024 11.743169 5.516615 11 6 0 1.480326 12.132816 4.228064 12 6 0 -0.103097 10.394477 5.143584 13 6 0 -0.065035 9.168302 4.190296 14 6 0 -1.365516 8.318540 4.370620 15 6 0 -1.374778 7.103605 3.431665 16 6 0 -1.498368 7.858074 5.798808 17 6 0 -2.209804 7.232422 8.038207 18 6 0 -0.890521 7.007413 7.764706 19 6 0 2.999251 4.752619 11.272436 20 6 0 0.110674 6.431942 8.681938 21 6 0 -0.113156 6.391384 10.063524 22 6 0 0.828264 5.838593 10.916610 23 6 0 2.019288 5.322975 10.392483 24 6 0 2.258728 5.366236 9.014704 25 6 0 1.307862 5.917834 8.170379 26 6 0 0.058582 9.653427 2.748513 27 6 0 1.182401 9.327059 1.991635 28 6 0 1.305272 9.802765 0.696300 29 6 0 0.343813 10.604639 0.103939 30 6 0 -0.783055 10.936530 0.847721 31 6 0 -0.904173 10.459892 2.141661 32 1 0 4.044178 11.797160 5.993881 33 1 0 0.818562 12.511973 3.462694 34 1 0 0.912837 7.953511 5.317866 35 1 0 -2.220445 8.956388 4.135565 36 1 0 -2.758621 7.017216 8.942825 37 1 0 -1.021293 6.809483 10.483632 38 1 0 0.649472 5.812577 11.985327 39 1 0 3.182623 4.967458 8.611711 40 1 0 1.487390 5.947639 7.102230 41 1 0 1.956771 8.707223 2.423004 42 1 0 0.474879 10.959397 -0.911053 43 1 0 -1.567161 11.560666 0.436119 44 1 0 -0.941928 11.046339 4.897485 45 1 0 -0.211655 10.058923 6.175341 46 1 0 -0.494296 6.483165 3.611152 47 1 0 -2.270332 6.500849 3.599132 48 1 0 -1.367712 7.426472 2.388219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902480 0.000000 3 F 8.727219 5.419657 0.000000 4 O 4.652050 4.243903 4.788515 0.000000 5 N 5.473155 3.872061 5.518866 2.840266 0.000000 6 N 5.988203 5.180985 6.107676 3.093862 1.352231 7 N 7.662280 5.287524 5.432612 4.454432 2.190502 8 N 2.553279 5.242713 7.424473 2.768255 4.368439 9 N 9.332305 12.626251 13.124109 8.971646 10.079812 10 C 7.265029 5.823423 6.011004 4.043750 2.083244 11 C 6.612678 3.982349 5.086128 3.770023 1.344629 12 C 4.099900 3.021289 5.802004 2.419357 1.447025 13 C 4.037075 2.884655 4.878990 1.403774 2.488226 14 C 2.848334 2.998307 5.890506 2.440843 3.845807 15 C 3.715263 3.810805 5.630993 2.951958 5.044915 16 C 1.733827 4.214424 7.179097 2.945838 4.276966 17 C 1.718232 6.316691 9.540996 4.989806 5.937554 18 C 2.539905 6.325307 8.794105 4.082913 5.337068 19 C 8.192176 11.531181 12.243166 7.957616 9.103231 20 C 3.986467 7.605621 9.487702 4.750220 6.026903 21 C 4.704508 8.680864 10.828744 6.063940 7.003770 22 C 6.078810 9.902850 11.620586 6.944475 7.900146 23 C 6.761418 10.171124 11.204719 6.743294 7.940531 24 C 6.293091 9.276282 9.914698 5.592787 7.093345 25 C 4.976189 7.963167 8.984799 4.463246 6.086732 26 C 5.265136 2.374409 3.622358 2.357750 2.979760 27 C 6.429365 3.622959 2.346721 2.644843 3.599604 28 C 7.599255 4.075524 1.344141 4.029170 4.600538 29 C 7.842035 3.614966 2.350915 4.942643 5.074617 30 C 6.922131 2.342440 3.607685 4.794650 4.653468 31 C 5.598747 1.355077 4.064867 3.684037 3.643649 32 H 8.062864 6.898315 6.642674 4.771445 3.124767 33 H 6.775688 3.358459 4.877242 4.247040 2.133569 34 H 4.135404 4.782918 5.735249 0.973770 3.224269 35 H 2.847800 2.275037 6.229011 3.356899 4.116422 36 H 2.454198 7.227255 10.619810 6.052580 6.863504 37 H 4.432178 8.686701 11.352995 6.567568 7.256938 38 H 6.777694 10.758751 12.661583 7.963300 8.742349 39 H 7.115867 9.720133 9.757848 5.778530 7.419498 40 H 4.915734 7.354993 7.988996 3.621094 5.602709 41 H 6.572193 4.511516 2.587567 2.245928 3.718285 42 H 8.876119 4.501295 2.595320 5.985914 6.036672 43 H 7.360792 2.554861 4.506132 5.764074 5.387356 44 H 4.138206 2.331382 6.141629 3.360064 2.075769 45 H 3.543132 3.865278 6.738586 2.712458 2.044567 46 H 4.206998 4.653149 5.515961 2.612619 5.166201 47 H 3.463784 4.387190 6.608618 3.936837 5.954414 48 H 4.610468 3.477226 4.913138 3.345652 5.238625 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460948 6.421109 0.000000 9 N 9.098391 11.191036 7.608084 0.000000 10 C 1.319965 1.359455 5.746003 9.880083 0.000000 11 C 2.203668 1.320929 5.643038 11.254309 2.087688 12 C 2.436553 3.601582 3.343327 9.944061 3.473461 13 C 3.301974 4.373725 2.956361 9.953570 4.272624 14 C 4.628187 5.867283 2.475065 10.021625 5.724393 15 C 5.747093 6.876366 3.184751 10.363114 6.758861 16 C 4.749328 6.432394 1.302634 8.868478 6.008216 17 C 6.073949 8.067530 2.305025 7.743465 7.392243 18 C 5.267943 7.374793 1.379628 6.845277 6.573794 19 C 8.189351 10.338264 6.482540 1.142774 9.055560 20 C 5.629389 7.857741 2.463347 5.370619 6.857237 21 C 6.522357 8.775190 3.727357 4.814346 7.712772 22 C 7.227904 9.483141 4.871854 3.492329 8.311221 23 C 7.144250 9.356175 5.080082 2.578027 8.130785 24 C 6.336003 8.498143 4.246852 3.493758 7.319144 25 C 5.526285 7.709015 2.867373 4.815946 6.641038 26 C 4.001475 4.279460 4.422048 11.296964 4.597213 27 C 4.344744 4.332287 5.190028 11.474782 4.674278 28 C 5.408943 4.866430 6.541190 12.790477 5.489642 29 C 6.102280 5.329718 7.210507 13.872984 6.169139 30 C 5.863888 5.283048 6.682771 13.735502 6.110788 31 C 4.881883 4.777199 5.351673 12.512581 5.373926 32 H 2.099047 2.151112 6.377840 9.594991 1.080750 33 H 3.231789 2.148231 6.119854 12.192892 3.147346 34 H 3.250062 4.993683 1.934676 8.116295 4.368110 35 H 5.105304 6.104721 3.316435 10.914453 6.142153 36 H 6.945681 8.966292 3.347713 7.701788 8.253280 37 H 6.894558 9.104001 4.067399 5.618591 8.111752 38 H 8.051123 10.291122 5.829241 3.476644 9.105180 39 H 6.591213 8.637203 4.886663 3.479262 7.449915 40 H 5.130281 7.197085 2.522848 5.630394 6.214989 41 H 4.135444 4.404451 4.940812 10.675824 4.476620 42 H 7.039065 6.037596 8.285327 14.876228 6.978192 43 H 6.662325 5.963315 7.440911 14.643678 6.885050 44 H 3.260971 3.971257 4.037437 10.857985 4.124662 45 H 2.517552 4.194890 2.733366 9.095661 3.752258 46 H 5.641643 6.901971 3.005707 9.641757 6.636687 47 H 6.653714 7.874096 3.488552 10.562908 7.729306 48 H 6.076805 6.861558 4.187178 11.320421 6.940283 11 12 13 14 15 11 C 0.000000 12 C 2.523337 0.000000 13 C 3.343338 1.553613 0.000000 14 C 4.761076 2.549646 1.563926 0.000000 15 C 5.837708 3.921438 2.560062 1.535509 0.000000 16 C 5.441808 2.968070 2.521597 1.506453 2.487541 17 C 7.221366 4.776573 4.811870 3.917100 4.683385 18 C 6.663220 4.354597 4.257614 3.669400 4.361078 19 C 10.314922 8.889204 8.890715 8.910783 9.280999 20 C 7.362942 5.316703 5.262451 4.932125 5.497551 21 C 8.340013 6.342764 6.496799 6.139340 6.788261 22 C 9.207555 7.412917 7.558323 7.335721 7.904306 23 C 9.201330 7.601025 7.589339 7.529485 7.946276 24 C 8.324928 6.771041 6.567381 6.589292 6.884122 25 C 7.361901 5.585036 5.318971 5.229580 5.572972 26 C 3.218353 2.512302 1.526226 2.537954 3.003799 27 C 3.600367 3.567446 2.532865 3.628851 3.681928 28 C 4.234754 4.702336 3.806348 4.778771 4.685120 29 C 4.542619 5.063785 4.350693 5.133480 5.126847 30 C 4.240367 4.382990 3.849024 4.427634 4.660280 31 C 3.582958 3.107659 2.563057 3.125137 3.626326 32 H 3.131152 4.459867 5.200908 6.633293 7.613113 33 H 1.080501 2.856333 3.534160 4.814500 5.836279 34 H 4.356180 2.649682 1.924413 2.494277 3.084360 35 H 4.877906 2.750885 2.166494 1.092247 2.154862 36 H 8.146595 5.735149 5.871041 4.953711 5.682901 37 H 8.586507 6.497028 6.788560 6.305923 7.066944 38 H 10.040461 8.268591 8.516685 8.265821 8.884226 39 H 8.570679 7.230242 6.909652 7.064148 7.222597 40 H 6.820358 5.112759 4.611079 4.606727 4.795967 41 H 3.901272 3.806763 2.724631 3.870643 3.832520 42 H 5.366410 6.108341 5.433533 6.185244 6.094880 43 H 4.898304 5.065936 4.698258 5.102189 5.373611 44 H 2.737860 1.090470 2.189996 2.810320 4.228609 45 H 3.309943 1.090368 2.180621 2.759954 4.196965 46 H 6.016500 4.218975 2.780222 2.168968 1.091976 47 H 6.795737 4.716204 3.511141 2.172069 1.092418 48 H 5.800519 4.242681 2.824609 2.173868 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431562 0.000000 18 C 2.226625 1.365994 0.000000 19 C 7.735181 6.613918 5.702507 0.000000 20 C 3.596569 2.537671 1.474745 4.227846 0.000000 21 C 4.717817 3.034005 2.503667 3.719421 1.400186 22 C 5.973560 4.411102 3.775561 2.453393 2.420900 23 C 6.316841 5.203251 4.267263 1.435253 2.792593 24 C 5.537781 4.940038 3.764801 2.454028 2.420867 25 C 4.154974 3.757604 2.486894 3.720387 1.399736 26 C 3.866741 6.244014 5.750163 10.262686 6.751757 27 C 4.882519 7.242623 6.557904 10.505223 7.368206 28 C 6.138224 8.536160 7.911881 11.841799 8.749853 29 C 6.585497 8.991408 8.552833 12.885372 9.541898 30 C 5.873825 8.213350 7.955764 12.697294 9.081025 31 C 4.527388 6.847663 6.598366 11.453416 7.747872 32 H 6.802519 8.008021 7.101320 8.864569 7.175212 33 H 5.699506 7.614459 7.192249 11.222970 8.044153 34 H 2.460553 4.203702 3.183430 7.075008 3.778309 35 H 2.119921 4.266472 4.328725 9.790395 5.698811 36 H 3.490004 1.079744 2.208588 6.611246 2.939976 37 H 4.824389 2.751643 2.729256 4.584504 2.161015 38 H 6.860779 5.076531 4.648962 2.674544 3.403864 39 H 6.178978 5.876840 4.633502 2.675675 3.403898 40 H 3.776694 4.024421 2.686346 4.593955 2.150669 41 H 4.904599 7.146041 6.287305 9.748749 6.910806 42 H 7.650760 10.059181 9.630747 13.904458 10.613952 43 H 6.517081 8.771456 8.654371 13.587766 9.854566 44 H 3.359619 5.100746 4.953435 9.786920 6.059927 45 H 2.577041 3.930901 3.506943 8.027899 4.420624 46 H 2.772070 4.806576 4.205216 8.596216 5.107004 47 H 2.697510 4.499361 4.417294 9.471241 5.613275 48 H 3.440271 5.715692 5.413864 10.254226 6.541071 21 22 23 24 25 21 C 0.000000 22 C 1.385498 0.000000 23 C 2.407702 1.399682 0.000000 24 C 2.788688 2.426231 1.399099 0.000000 25 C 2.414029 2.788921 2.407847 1.386106 0.000000 26 C 8.011230 9.047827 9.001525 7.904796 6.701641 27 C 8.686313 9.589055 9.343838 8.134500 7.058004 28 C 10.069475 10.972554 10.704872 9.475638 8.423452 29 C 10.823754 11.826400 11.685774 10.512349 9.378858 30 C 10.297482 11.400343 11.422241 10.343124 9.120338 31 C 8.940602 10.067645 10.149414 9.120745 7.865674 32 H 7.941525 8.371373 8.084735 7.325980 6.840398 33 H 9.049898 10.004747 10.057107 9.162993 8.116920 34 H 5.100408 5.985479 5.822000 4.708718 3.526592 35 H 6.794160 8.062124 8.386062 7.533802 6.161289 36 H 2.940428 4.260367 5.272606 5.282489 4.282709 37 H 1.084440 2.133297 3.385727 3.872886 3.401638 38 H 2.147078 1.083881 2.157141 3.407862 3.872774 39 H 3.872659 3.407997 2.156592 1.083979 2.147724 40 H 3.395279 3.872446 3.391001 2.142557 1.083541 41 H 8.247742 9.035702 8.658501 7.396207 6.421378 42 H 11.901843 12.893453 12.724951 11.531965 10.420347 43 H 11.023725 12.178706 12.284160 11.251689 9.996304 44 H 7.003100 8.153776 8.468807 7.710983 6.486521 45 H 5.345887 6.432126 6.722395 6.015487 4.841253 46 H 6.464270 7.452138 7.324656 6.166445 4.934969 47 H 6.815698 7.974043 8.120211 7.150395 5.834353 48 H 7.845738 8.948582 8.942298 7.829811 6.547370 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442890 2.786028 2.381063 1.390394 0.000000 31 C 1.394830 2.378993 2.720760 2.393895 1.384245 32 H 5.568930 5.505374 6.288369 7.057352 7.108152 33 H 3.042846 3.527049 3.902517 3.891599 3.447504 34 H 3.197037 3.608755 4.993257 5.876845 5.635304 35 H 2.757489 4.038959 4.997557 5.054321 4.098411 36 H 7.297654 8.317816 9.606232 10.030983 9.208398 37 H 8.311812 9.127347 10.495928 11.135742 10.485230 38 H 10.020978 10.607048 11.991405 12.815017 12.343147 39 H 8.129885 8.175109 9.463529 10.593339 10.565792 40 H 5.893149 6.134466 7.478709 8.483601 8.316419 41 H 2.145782 1.081630 2.146199 3.402922 3.867553 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377688 2.162441 1.083413 44 H 2.749419 3.989068 4.924058 4.982601 4.054367 45 H 3.461301 4.470169 5.690920 6.121133 5.429569 46 H 3.331724 3.677211 4.770173 5.476269 5.249037 47 H 4.010753 4.742665 5.666923 5.990928 5.427478 48 H 2.668980 3.205087 3.956539 4.271768 3.877559 31 32 33 34 35 31 C 0.000000 32 H 6.412025 0.000000 33 H 2.987303 4.162027 0.000000 34 H 4.435285 5.003592 4.922411 0.000000 35 H 2.822898 7.125225 4.725517 3.495863 0.000000 36 H 7.845179 8.821690 8.545200 5.243718 5.211504 37 H 9.106464 8.407960 9.230224 5.633365 6.807725 38 H 10.995867 9.123414 10.841852 7.007709 8.929654 39 H 9.419675 7.364791 9.435087 4.991779 8.070972 40 H 7.119497 6.479390 7.535518 2.745466 5.621539 41 H 3.366898 5.162959 4.105192 3.168297 4.521514 42 H 3.386791 7.817919 4.653845 6.930122 6.061780 43 H 2.135446 7.901378 3.969486 6.556936 4.571099 44 H 2.817785 5.160143 2.702968 3.630766 2.565741 45 H 4.112290 4.600708 3.799639 2.536238 3.067818 46 H 4.259315 7.383339 6.171886 2.656090 3.061280 47 H 4.434482 8.582469 6.759696 3.898312 2.513944 48 H 3.078522 7.835322 5.638849 3.749867 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.331426 0.000000 38 H 4.724730 2.457715 0.000000 39 H 6.293610 4.956819 4.302600 0.000000 40 H 4.749778 4.297691 4.956307 2.472470 0.000000 41 H 8.221868 8.800228 10.076012 7.334075 5.452594 42 H 11.094829 12.218804 13.886571 11.572305 9.505556 43 H 9.717333 11.127634 13.089621 11.526975 9.234358 44 H 5.991576 7.011582 8.953341 8.231658 6.062938 45 H 4.837147 5.456716 7.247684 6.586353 4.544065 46 H 5.817140 6.900376 8.478484 6.389264 4.049875 47 H 5.390743 7.003691 8.906583 7.563858 5.167030 48 H 6.713045 8.126278 9.938720 8.092228 5.706176 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950550 2.519191 0.000000 44 H 4.471798 5.979466 4.534230 0.000000 45 H 4.539735 7.176291 6.085334 1.772344 0.000000 46 H 3.516513 6.436326 6.083822 4.762099 4.409195 47 H 4.911187 6.910615 6.008398 4.910382 4.851277 48 H 3.562825 5.173190 4.576247 4.425058 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774331 1.771386 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321787 0.0730477 0.0655507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1250477274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0825865548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000497 0.000266 -0.000397 Rot= 1.000000 -0.000002 0.000016 0.000015 Ang= 0.00 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3652 3545. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 2800 2681. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390330 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000454 0.000038084 -0.000022518 2 9 0.000001292 0.000003463 0.000000003 3 9 0.000000778 -0.000000601 -0.000002027 4 8 0.000000006 0.000001716 -0.000007063 5 7 0.000012780 -0.000016379 -0.000017507 6 7 -0.000001829 0.000004045 0.000003063 7 7 0.000003293 0.000001341 0.000001351 8 7 -0.000004781 0.000023362 0.000003467 9 7 0.029604481 -0.017256803 0.026608931 10 6 0.000001240 0.000000263 -0.000000020 11 6 -0.000003446 0.000005198 0.000008713 12 6 -0.000000345 0.000007165 0.000006556 13 6 -0.000005704 0.000012511 0.000005650 14 6 0.000000940 0.000018004 0.000007865 15 6 0.000010918 0.000003954 -0.000000241 16 6 -0.000029811 -0.000010766 -0.000015093 17 6 0.000013225 -0.000025650 -0.000009183 18 6 -0.000022537 0.000008584 0.000011304 19 6 -0.029026440 0.016916259 -0.026093055 20 6 0.000060938 -0.000038863 0.000052876 21 6 -0.000045330 0.000073092 -0.000130978 22 6 0.000362096 -0.000159041 -0.000173767 23 6 -0.000665630 0.000387123 -0.000604722 24 6 -0.000086368 -0.000004646 0.000424529 25 6 -0.000141889 0.000034640 -0.000041772 26 6 -0.000007640 -0.000017565 -0.000005366 27 6 0.000005492 0.000012797 0.000003680 28 6 -0.000002273 0.000002261 0.000001484 29 6 0.000000026 0.000000475 -0.000000165 30 6 0.000000845 0.000004452 0.000002098 31 6 -0.000003222 -0.000003741 -0.000000820 32 1 0.000002014 -0.000002127 -0.000000765 33 1 0.000002973 -0.000003638 -0.000002771 34 1 -0.000007099 -0.000007521 0.000007934 35 1 -0.000008154 -0.000011499 -0.000003920 36 1 0.000003350 -0.000007628 -0.000004036 37 1 -0.000016429 0.000009719 -0.000012500 38 1 0.000000491 -0.000001777 0.000012601 39 1 0.000009719 -0.000010395 -0.000004704 40 1 -0.000014125 0.000007545 -0.000012670 41 1 -0.000001277 -0.000000440 0.000000072 42 1 -0.000000227 0.000001880 0.000000590 43 1 -0.000000675 0.000000757 0.000000542 44 1 -0.000000019 0.000000631 0.000003682 45 1 0.000002841 -0.000003115 -0.000000575 46 1 -0.000001477 0.000000522 0.000000159 47 1 -0.000001728 0.000002145 0.000001141 48 1 -0.000000830 0.000000203 -0.000002053 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604481 RMS 0.005064307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043385004 RMS 0.002691359 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312145 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27644 R2 3.24699 0.00004 0.00000 0.00004 0.00004 3.24703 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84017 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46162 0.00002 0.00000 0.00002 0.00002 2.46164 R14 2.60712 0.00001 0.00000 0.00001 0.00001 2.60713 R15 2.15953 0.04339 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 -0.00001 0.00000 -0.00001 -0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58136 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78686 0.00006 0.00000 0.00007 0.00007 2.78693 R32 2.71224 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64597 -0.00012 0.00000 -0.00013 -0.00013 2.64584 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61821 0.00015 0.00000 0.00017 0.00017 2.61838 R36 2.04930 0.00001 0.00000 0.00002 0.00002 2.04931 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64391 -0.00030 0.00000 -0.00035 -0.00035 2.64357 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61952 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04760 0.00001 0.00000 0.00001 0.00001 2.04761 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86186 -0.00001 0.00000 -0.00001 -0.00001 1.86185 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25690 0.00000 0.00000 0.00000 0.00000 2.25690 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95813 0.00002 0.00000 0.00003 0.00003 1.95815 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85919 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91430 A22 1.92946 -0.00001 0.00000 -0.00001 -0.00001 1.92945 A23 1.86903 0.00000 0.00000 0.00000 0.00000 1.86903 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90791 0.00000 0.00000 0.00000 0.00000 1.90790 A26 1.92728 0.00001 0.00000 0.00001 0.00001 1.92729 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92701 -0.00001 0.00000 -0.00002 -0.00002 1.92699 A29 1.88468 0.00001 0.00000 0.00001 0.00001 1.88469 A30 1.91489 0.00001 0.00000 0.00001 0.00001 1.91490 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14501 0.00001 0.00000 0.00002 0.00002 2.14502 A41 2.15350 -0.00001 0.00000 -0.00001 -0.00001 2.15348 A42 1.92607 0.00002 0.00000 0.00002 0.00002 1.92609 A43 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10992 A44 2.24698 -0.00001 0.00000 -0.00001 -0.00001 2.24696 A45 1.99281 -0.00003 0.00000 -0.00003 -0.00003 1.99278 A46 2.08174 0.00001 0.00000 0.00001 0.00001 2.08175 A47 2.20859 0.00002 0.00000 0.00002 0.00002 2.20861 A48 2.11353 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09055 0.00005 0.00000 0.00005 0.00005 2.09061 A50 2.07910 -0.00009 0.00000 -0.00010 -0.00010 2.07900 A51 2.10654 -0.00001 0.00000 -0.00001 -0.00001 2.10653 A52 2.10012 -0.00001 0.00000 -0.00002 -0.00002 2.10011 A53 2.07637 0.00003 0.00000 0.00003 0.00003 2.07640 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09526 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09347 0.00003 0.00000 0.00003 0.00003 2.09350 A59 2.09785 -0.00007 0.00000 -0.00008 -0.00008 2.09777 A60 2.08835 0.00009 0.00000 0.00011 0.00011 2.08846 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10630 -0.00001 0.00000 -0.00001 -0.00001 2.10629 A64 2.08505 -0.00001 0.00000 -0.00001 -0.00001 2.08504 A65 2.09182 0.00002 0.00000 0.00003 0.00003 2.09185 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -1.09879 D33 3.07081 0.00000 0.00000 0.00000 0.00000 3.07081 D34 -1.08957 0.00000 0.00000 0.00000 0.00000 -1.08957 D35 1.02648 0.00000 0.00000 0.00000 0.00000 1.02648 D36 -1.11712 0.00000 0.00000 0.00000 0.00000 -1.11712 D37 1.00569 0.00000 0.00000 0.00000 0.00000 1.00568 D38 3.12174 0.00000 0.00000 0.00000 0.00000 3.12174 D39 -1.03992 0.00000 0.00000 0.00000 0.00000 -1.03993 D40 1.09199 0.00000 0.00000 0.00000 0.00000 1.09199 D41 -3.12832 0.00000 0.00000 0.00000 0.00000 -3.12832 D42 3.12956 0.00000 0.00000 0.00000 0.00000 3.12956 D43 -1.02171 0.00000 0.00000 0.00000 0.00000 -1.02171 D44 1.04117 0.00000 0.00000 0.00000 0.00000 1.04117 D45 1.02521 0.00000 0.00000 0.00000 0.00000 1.02521 D46 -3.12606 0.00000 0.00000 0.00000 0.00000 -3.12606 D47 -1.06319 0.00000 0.00000 0.00000 0.00000 -1.06319 D48 -0.02919 -0.00001 0.00000 -0.00001 -0.00001 -0.02920 D49 -3.13863 0.00000 0.00000 -0.00001 -0.00001 -3.13863 D50 2.04351 -0.00001 0.00000 -0.00001 -0.00001 2.04349 D51 -1.06593 0.00000 0.00000 0.00000 0.00000 -1.06594 D52 -2.13092 -0.00001 0.00000 -0.00001 -0.00001 -2.13093 D53 1.04282 0.00000 0.00000 0.00000 0.00000 1.04282 D54 1.00564 0.00000 0.00000 -0.00001 -0.00001 1.00563 D55 3.10248 -0.00001 0.00000 -0.00001 -0.00001 3.10248 D56 -1.08952 -0.00001 0.00000 -0.00001 -0.00001 -1.08953 D57 -1.13326 0.00001 0.00000 0.00001 0.00001 -1.13325 D58 0.96359 0.00001 0.00000 0.00001 0.00001 0.96359 D59 3.05476 0.00001 0.00000 0.00001 0.00001 3.05477 D60 3.08338 0.00000 0.00000 0.00000 0.00000 3.08338 D61 -1.10296 0.00000 0.00000 0.00000 0.00000 -1.10296 D62 0.98822 0.00000 0.00000 0.00000 0.00000 0.98822 D63 2.37326 -0.00002 0.00000 -0.00002 -0.00002 2.37324 D64 -0.78443 -0.00001 0.00000 -0.00001 -0.00001 -0.78443 D65 -1.76109 -0.00002 0.00000 -0.00002 -0.00002 -1.76111 D66 1.36441 -0.00001 0.00000 -0.00001 -0.00001 1.36440 D67 0.31344 -0.00002 0.00000 -0.00002 -0.00002 0.31342 D68 -2.84425 -0.00001 0.00000 -0.00001 -0.00001 -2.84425 D69 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0.00000 0.00000 -3.11582 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13861 -0.00001 0.00000 -0.00001 -0.00001 3.13861 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00659 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14105 0.00001 0.00000 0.00001 0.00001 3.14105 D94 0.00227 0.00000 0.00000 0.00001 0.00001 0.00228 D95 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D100 0.00352 0.00000 0.00000 0.00000 0.00000 0.00352 D101 -3.10952 0.00000 0.00000 0.00001 0.00001 -3.10951 D102 0.02608 0.00000 0.00000 0.00000 0.00000 0.02608 D103 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D104 3.13725 0.00000 0.00000 0.00000 0.00000 3.13724 D105 -0.02275 0.00000 0.00000 0.00000 0.00000 -0.02275 D106 3.10833 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0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032976 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.068324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994402 7.922856 6.673187 2 9 0 -2.011055 10.814224 2.838133 3 9 0 2.401629 9.473256 -0.008396 4 8 0 1.072044 8.392474 4.463065 5 7 0 1.121589 11.162895 5.087115 6 7 0 2.148723 10.897260 5.925543 7 7 0 2.715759 12.532548 4.469880 8 7 0 -0.510994 7.360060 6.485700 9 7 0 3.796287 4.287328 11.989910 10 6 0 3.075755 11.743203 5.516519 11 6 0 1.480211 12.132949 4.227807 12 6 0 -0.103424 10.394723 5.143179 13 6 0 -0.065355 9.168542 4.189899 14 6 0 -1.365907 8.318871 4.370104 15 6 0 -1.375164 7.103933 3.431154 16 6 0 -1.498904 7.858433 5.798286 17 6 0 -2.210491 7.232854 8.037658 18 6 0 -0.891206 7.007744 7.764256 19 6 0 2.998688 4.752514 11.272593 20 6 0 0.109929 6.432206 8.681572 21 6 0 -0.113876 6.391703 10.063091 22 6 0 0.827581 5.838814 10.916220 23 6 0 2.018441 5.323118 10.392275 24 6 0 2.257844 5.366314 9.014675 25 6 0 1.307049 5.917974 8.170168 26 6 0 0.058441 9.653659 2.748128 27 6 0 1.182320 9.327220 1.991371 28 6 0 1.305363 9.802919 0.696049 29 6 0 0.344023 10.604858 0.103585 30 6 0 -0.782905 10.936821 0.847246 31 6 0 -0.904195 10.460190 2.141173 32 1 0 4.043864 11.797132 5.993882 33 1 0 0.818548 12.512146 3.462369 34 1 0 0.912307 7.953682 5.317575 35 1 0 -2.220776 8.956770 4.134968 36 1 0 -2.759376 7.017697 8.942243 37 1 0 -1.021984 6.809897 10.483188 38 1 0 0.648765 5.812859 11.984942 39 1 0 3.181728 4.967428 8.611741 40 1 0 1.486654 5.947697 7.102024 41 1 0 1.956603 8.707334 2.422823 42 1 0 0.475222 10.959609 -0.911392 43 1 0 -1.566925 11.561009 0.435559 44 1 0 -0.942186 11.046643 4.896997 45 1 0 -0.212106 10.059178 6.174926 46 1 0 -0.494738 6.483436 3.610722 47 1 0 -2.270772 6.501237 3.598546 48 1 0 -1.367985 7.426792 2.387705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902511 0.000000 3 F 8.727224 5.419659 0.000000 4 O 4.652006 4.243910 4.788512 0.000000 5 N 5.473103 3.872073 5.518842 2.840269 0.000000 6 N 5.988137 5.180999 6.107650 3.093871 1.352231 7 N 7.662229 5.287533 5.432578 4.454443 2.190504 8 N 2.553274 5.242726 7.424436 2.768201 4.368400 9 N 9.359384 12.652297 13.145275 8.995950 10.103267 10 C 7.264966 5.823434 6.010972 4.043762 2.083245 11 C 6.612634 3.982357 5.086099 3.770027 1.344628 12 C 4.099854 3.021304 5.801993 2.419356 1.447027 13 C 4.037050 2.884665 4.878990 1.403772 2.488227 14 C 2.848336 2.998322 5.890517 2.440833 3.845805 15 C 3.715286 3.810812 5.631017 2.951949 5.044913 16 C 1.733815 4.214440 7.179092 2.945809 4.276940 17 C 1.718255 6.316727 9.540966 4.989736 5.937481 18 C 2.539940 6.325349 8.794068 4.082854 5.337013 19 C 8.192846 11.531781 12.243472 7.958074 9.103660 20 C 3.986542 7.605684 9.487645 4.750170 6.026856 21 C 4.704605 8.680898 10.828600 6.063809 7.003641 22 C 6.078990 9.902931 11.620414 6.944361 7.900047 23 C 6.761571 10.171241 11.204661 6.743304 7.940533 24 C 6.293216 9.276470 9.914809 5.592935 7.093458 25 C 4.976242 7.963271 8.984823 4.463294 6.086773 26 C 5.265132 2.374411 3.622361 2.357751 2.979754 27 C 6.429358 3.622959 2.346723 2.644841 3.599586 28 C 7.599263 4.075523 1.344142 4.029169 4.600518 29 C 7.842058 3.614966 2.350916 4.942643 5.074601 30 C 6.922160 2.342438 3.607686 4.794652 4.653461 31 C 5.598766 1.355077 4.064869 3.684040 3.643648 32 H 8.062795 6.898326 6.642641 4.771459 3.124768 33 H 6.775656 3.358461 4.877213 4.247040 2.133568 34 H 4.135337 4.782926 5.735255 0.973777 3.224277 35 H 2.847812 2.275060 6.229032 3.356894 4.116427 36 H 2.454214 7.227293 10.619778 6.052506 6.863422 37 H 4.432292 8.686758 11.352883 6.567449 7.256797 38 H 6.777868 10.758829 12.661405 7.963178 8.742223 39 H 7.115978 9.720318 9.757961 5.778687 7.419635 40 H 4.915792 7.355122 7.989043 3.621179 5.602804 41 H 6.572173 4.511517 2.587569 2.245923 3.718263 42 H 8.876148 4.501294 2.595320 5.985914 6.036655 43 H 7.360832 2.554858 4.506132 5.764076 5.387353 44 H 4.138174 2.331399 6.141622 3.360064 2.075771 45 H 3.543064 3.865294 6.738574 2.712455 2.044570 46 H 4.207011 4.653153 5.515974 2.612607 5.166196 47 H 3.463822 4.387202 6.608650 3.936824 5.954410 48 H 4.610495 3.477229 4.913176 3.345654 5.238631 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460903 6.421066 0.000000 9 N 9.120428 11.211693 7.634833 0.000000 10 C 1.319966 1.359454 5.745957 9.900204 0.000000 11 C 2.203666 1.320930 5.643000 11.276889 2.087687 12 C 2.436555 3.601586 3.343300 9.969240 3.473465 13 C 3.301979 4.373730 2.956333 9.978912 4.272630 14 C 4.628186 5.867284 2.475064 10.048036 5.724393 15 C 5.747094 6.876370 3.184752 10.388911 6.758865 16 C 4.749300 6.432371 1.302644 8.895395 6.008189 17 C 6.073849 8.067449 2.305004 7.770315 7.392143 18 C 5.267862 7.374726 1.379635 6.872365 6.573711 19 C 8.189706 10.338563 6.483171 1.169233 9.055831 20 C 5.629305 7.857663 2.463394 5.397670 6.857140 21 C 6.522170 8.775011 3.727351 4.840496 7.712563 22 C 7.227735 9.482963 4.871907 3.517546 8.311009 23 C 7.144209 9.356116 5.080206 2.605002 8.130708 24 C 6.336087 8.498221 4.247022 3.518954 7.319207 25 C 5.526305 7.709033 2.867460 4.842079 6.641044 26 C 4.001473 4.279459 4.422024 11.321640 4.597212 27 C 4.344729 4.332271 5.189993 11.498005 4.674263 28 C 5.408922 4.866403 6.541160 12.813186 5.489619 29 C 6.102264 5.329695 7.210489 13.896547 6.169120 30 C 5.863882 5.283036 6.682763 13.760222 6.110779 31 C 4.881885 4.777197 5.351666 12.537798 5.373926 32 H 2.099048 2.151112 6.377792 9.613054 1.080750 33 H 3.231787 2.148232 6.119820 12.216117 3.147346 34 H 3.250077 4.993700 1.934603 8.141224 4.368130 35 H 5.105309 6.104730 3.316441 10.941153 6.142160 36 H 6.945568 8.966198 3.347692 7.727866 8.253166 37 H 6.894349 9.103809 4.067395 5.643519 8.111521 38 H 8.050921 10.290911 5.829282 3.497737 9.104931 39 H 6.591333 8.637314 4.886813 3.500320 7.450018 40 H 5.130362 7.197162 2.522939 5.655321 6.215059 41 H 4.135424 4.404432 4.940764 10.698132 4.476601 42 H 7.039046 6.037568 8.285309 14.899409 6.978168 43 H 6.662321 5.963305 7.440912 14.668793 6.885043 44 H 3.260972 3.971259 4.037424 10.883514 4.124664 45 H 2.517556 4.194894 2.733341 9.121157 3.752262 46 H 5.641641 6.901970 3.005700 9.666777 6.636688 47 H 6.653711 7.874098 3.488561 10.588937 7.729306 48 H 6.076815 6.861571 4.187177 11.345848 6.940296 11 12 13 14 15 11 C 0.000000 12 C 2.523338 0.000000 13 C 3.343339 1.553612 0.000000 14 C 4.761074 2.549641 1.563922 0.000000 15 C 5.837707 3.921435 2.560060 1.535509 0.000000 16 C 5.441785 2.968046 2.521579 1.506451 2.487548 17 C 7.221299 4.776521 4.811833 3.917104 4.683404 18 C 6.663169 4.354569 4.257594 3.669423 4.361106 19 C 10.315309 8.889732 8.891244 8.911394 9.281590 20 C 7.362891 5.316698 5.262450 4.932175 5.497600 21 C 8.339877 6.342697 6.496735 6.139354 6.788277 22 C 9.207439 7.412899 7.558294 7.335783 7.904355 23 C 9.201313 7.601085 7.589398 7.529601 7.946387 24 C 8.325032 6.771186 6.567545 6.589477 6.884314 25 C 7.361936 5.585103 5.319044 5.229674 5.573063 26 C 3.218347 2.512299 1.526227 2.537958 3.003806 27 C 3.600348 3.567436 2.532864 3.628857 3.681943 28 C 4.234729 4.702327 3.806349 4.778783 4.685141 29 C 4.542598 5.063780 4.350696 5.133495 5.126869 30 C 4.240355 4.382991 3.849028 4.427650 4.660298 31 C 3.582954 3.107662 2.563062 3.125149 3.626337 32 H 3.131152 4.459871 5.200915 6.633294 7.613118 33 H 1.080501 2.856333 3.534158 4.814497 5.836276 34 H 4.356189 2.649681 1.924412 2.494259 3.084345 35 H 4.877913 2.750887 2.166496 1.092247 2.154859 36 H 8.146521 5.735091 5.871001 4.953712 5.682920 37 H 8.586364 6.496955 6.788507 6.305956 7.066992 38 H 10.040318 8.268554 8.516646 8.265879 8.884281 39 H 8.570807 7.230400 6.909819 7.064323 7.222770 40 H 6.820448 5.112872 4.611187 4.606838 4.796058 41 H 3.901251 3.806749 2.724626 3.870644 3.832532 42 H 5.366386 6.108335 5.433536 6.185261 6.094905 43 H 4.898295 5.065940 4.698264 5.102206 5.373629 44 H 2.737861 1.090470 2.189995 2.810319 4.228608 45 H 3.309944 1.090368 2.180619 2.759947 4.196958 46 H 6.016495 4.218971 2.780218 2.168967 1.091976 47 H 6.795736 4.716198 3.511137 2.172067 1.092418 48 H 5.800527 4.242684 2.824614 2.173871 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431561 0.000000 18 C 2.226659 1.365992 0.000000 19 C 7.735833 6.614563 5.703136 0.000000 20 C 3.596638 2.537718 1.474782 4.228438 0.000000 21 C 4.717856 3.034091 2.503675 3.719932 1.400116 22 C 5.973662 4.411275 3.775646 2.453722 2.420907 23 C 6.316983 5.203381 4.267375 1.435769 2.792669 24 C 5.537958 4.940097 3.764885 2.454342 2.420873 25 C 4.155067 3.757600 2.486904 3.720884 1.399666 26 C 3.866733 6.243995 5.750151 10.263176 6.751752 27 C 4.882510 7.242591 6.557872 10.505628 7.368169 28 C 6.138222 8.536140 7.911857 11.842180 8.749819 29 C 6.585502 8.991410 8.552830 12.885802 9.541890 30 C 5.873834 8.213367 7.955778 12.697793 9.081044 31 C 4.527394 6.847674 6.598380 11.453947 7.747898 32 H 6.802492 8.007909 7.101225 8.864753 7.175093 33 H 5.699486 7.614411 7.192214 11.223391 8.044121 34 H 2.460507 4.203607 3.183349 7.075500 3.778250 35 H 2.119922 4.266495 4.328763 9.791029 5.698878 36 H 3.489999 1.079742 2.208577 6.611875 2.940011 37 H 4.824437 2.751737 2.729256 4.584953 2.160949 38 H 6.860872 5.076690 4.649027 2.674679 3.403849 39 H 6.179140 5.876884 4.633564 2.675785 3.403881 40 H 3.776798 4.024415 2.686349 4.594383 2.150603 41 H 4.904581 7.145987 6.287252 9.749101 6.910741 42 H 7.650768 10.059187 9.630744 13.904869 10.613942 43 H 6.517096 8.771488 8.654399 13.588294 9.854602 44 H 3.359604 5.100718 4.953431 9.787480 6.059948 45 H 2.577012 3.930829 3.506908 8.028456 4.420623 46 H 2.772075 4.806579 4.205227 8.596766 5.107031 47 H 2.697520 4.499401 4.417340 9.471865 5.613346 48 H 3.440278 5.715715 5.413892 10.254795 6.541115 21 22 23 24 25 21 C 0.000000 22 C 1.385589 0.000000 23 C 2.407698 1.399502 0.000000 24 C 2.788487 2.425857 1.398915 0.000000 25 C 2.413836 2.788719 2.407839 1.386193 0.000000 26 C 8.011163 9.047781 9.001565 7.904955 6.701708 27 C 8.686199 9.588939 9.343828 8.134637 7.058049 28 C 10.069365 10.972433 10.704854 9.475770 8.423494 29 C 10.823682 11.826329 11.685785 10.512496 9.378916 30 C 10.297451 11.400332 11.422293 10.343287 9.120413 31 C 8.940581 10.067652 10.149483 9.120915 7.865756 32 H 7.941281 8.371108 8.084619 7.326014 6.840386 33 H 9.049794 10.004665 10.057110 9.163110 8.116964 34 H 5.100270 5.985371 5.822025 4.708873 3.526643 35 H 6.794206 8.062227 8.386195 7.533986 6.161385 36 H 2.940551 4.260588 5.272734 5.282501 4.282675 37 H 1.084448 2.133404 3.385700 3.872692 3.401468 38 H 2.147136 1.083889 2.156952 3.407495 3.872581 39 H 3.872465 3.407630 2.156398 1.083987 2.147777 40 H 3.395108 3.872250 3.390966 2.142656 1.083547 41 H 8.247589 9.035534 8.658458 7.396328 6.421404 42 H 11.901768 12.893374 12.724953 11.532107 10.420401 43 H 11.023722 12.178728 12.284231 11.251859 9.996387 44 H 7.003077 8.153809 8.468892 7.711135 6.486598 45 H 5.345826 6.432130 6.722473 6.015630 4.841322 46 H 6.464251 7.452138 7.324744 6.166634 4.935052 47 H 6.815757 7.974142 8.120349 7.150585 5.834444 48 H 7.845747 8.948617 8.942397 7.830002 6.547459 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381062 1.390394 0.000000 31 C 1.394832 2.378993 2.720760 2.393896 1.384245 32 H 5.568931 5.505361 6.288346 7.057332 7.108143 33 H 3.042836 3.527027 3.902490 3.891574 3.447488 34 H 3.197041 3.608760 4.993263 5.876850 5.635309 35 H 2.757500 4.038973 4.997578 5.054347 4.098438 36 H 7.297633 8.317782 9.606211 10.030986 9.208417 37 H 8.311766 9.127258 10.495847 11.135702 10.485230 38 H 10.020926 10.606926 11.991280 12.814942 12.343133 39 H 8.130046 8.175251 9.463662 10.593484 10.565953 40 H 5.893247 6.134539 7.478778 8.483684 8.316520 41 H 2.145781 1.081630 2.146199 3.402922 3.867553 42 H 3.907851 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377688 2.162441 1.083413 44 H 2.749417 3.989060 4.924052 4.982600 4.054370 45 H 3.461298 4.470159 5.690911 6.121129 5.429571 46 H 3.331724 3.677217 4.770183 5.476279 5.249045 47 H 4.010762 4.742682 5.666951 5.990960 5.427505 48 H 2.668995 3.205115 3.956573 4.271800 3.877581 31 32 33 34 35 31 C 0.000000 32 H 6.412026 0.000000 33 H 2.987295 4.162026 0.000000 34 H 4.435290 5.003614 4.922416 0.000000 35 H 2.822920 7.125232 4.725524 3.495848 0.000000 36 H 7.845190 8.821560 8.545146 5.243619 5.211525 37 H 9.106466 8.407687 9.230119 5.633230 6.807794 38 H 10.995870 9.123104 10.841749 7.007593 8.929755 39 H 9.419844 7.364872 9.435223 4.991945 8.071146 40 H 7.119606 6.479444 7.535612 2.745561 5.621652 41 H 3.366898 5.162942 4.105170 3.168302 4.521521 42 H 3.386792 7.817893 4.653819 6.930128 6.061808 43 H 2.135446 7.901371 3.969474 6.556942 4.571128 44 H 2.817789 5.160144 2.702969 3.630763 2.565745 45 H 4.112294 4.600711 3.799640 2.536232 3.067814 46 H 4.259319 7.383341 6.171877 2.656077 3.061277 47 H 4.434499 8.582469 6.759695 3.898288 2.513939 48 H 3.078535 7.835336 5.638852 3.749865 2.474067 36 37 38 39 40 36 H 0.000000 37 H 2.331571 0.000000 38 H 4.724942 2.457795 0.000000 39 H 6.293613 4.956633 4.302225 0.000000 40 H 4.749745 4.297549 4.956120 2.472540 0.000000 41 H 8.221811 8.800098 10.075839 7.334203 5.452648 42 H 11.094837 12.218764 13.886489 11.572445 9.505634 43 H 9.717371 11.127662 13.089643 11.527141 9.234466 44 H 5.991544 7.011556 8.953356 8.231819 6.063056 45 H 4.837069 5.456634 7.247663 6.586510 4.544180 46 H 5.817142 6.900388 8.478492 6.389435 4.049953 47 H 5.390785 7.003787 8.906694 7.564024 5.167108 48 H 6.713069 8.126323 9.938763 8.092403 5.706267 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950549 2.519191 0.000000 44 H 4.471787 5.979465 4.534236 0.000000 45 H 4.539720 7.176287 6.085339 1.772344 0.000000 46 H 3.516517 6.436338 6.083830 4.762096 4.409189 47 H 4.911200 6.910652 6.008426 4.910380 4.851266 48 H 3.562851 5.173224 4.576265 4.425061 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774331 1.771387 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320321 0.0729959 0.0654995 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2464720101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.2040208925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000584 -0.000233 0.000352 Rot= 1.000000 0.000000 -0.000015 -0.000017 Ang= 0.00 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3657 3469. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3658 3657. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438285 A.U. after 11 cycles NFock= 11 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 0.000008526 0.000013137 0.000023014 2 9 0.000000728 0.000001944 0.000002183 3 9 -0.000002263 0.000000119 0.000000313 4 8 -0.000004395 -0.000005048 0.000003204 5 7 0.000010361 -0.000018281 -0.000016738 6 7 -0.000000856 0.000002496 0.000004725 7 7 -0.000000155 -0.000000311 0.000001178 8 7 0.000007989 0.000007098 0.000005137 9 7 -0.015242430 0.008881653 -0.013703971 10 6 0.000001084 -0.000000643 0.000000888 11 6 -0.000002125 0.000008181 0.000006311 12 6 0.000002526 0.000009939 0.000005996 13 6 -0.000000922 0.000018513 0.000003806 14 6 0.000000094 0.000022255 0.000004148 15 6 0.000009565 -0.000001766 0.000002677 16 6 0.000007075 -0.000024062 -0.000002406 17 6 -0.000015285 -0.000014304 -0.000004347 18 6 0.000014835 0.000009733 -0.000001984 19 6 0.014945554 -0.008712381 0.013433604 20 6 -0.000035587 0.000008350 -0.000028639 21 6 0.000042976 0.000002825 0.000072336 22 6 -0.000186153 0.000077392 0.000088228 23 6 0.000341455 -0.000202180 0.000309602 24 6 0.000046826 0.000006081 -0.000219559 25 6 0.000054062 -0.000059725 0.000015373 26 6 -0.000010021 -0.000018163 -0.000007611 27 6 0.000006127 0.000011606 0.000004769 28 6 0.000001063 0.000001313 -0.000000054 29 6 -0.000001097 0.000000832 0.000000483 30 6 0.000001730 0.000004019 0.000001840 31 6 -0.000002872 -0.000003489 -0.000001300 32 1 0.000001806 -0.000002197 -0.000000737 33 1 0.000003140 -0.000003345 -0.000002700 34 1 0.000002616 0.000000518 -0.000005901 35 1 -0.000008418 -0.000011069 -0.000002692 36 1 -0.000002488 -0.000006033 -0.000000283 37 1 0.000008917 -0.000005008 0.000005580 38 1 0.000001334 0.000000316 -0.000007226 39 1 -0.000008895 -0.000003231 -0.000000387 40 1 0.000006120 -0.000003310 0.000005048 41 1 -0.000000712 -0.000000356 -0.000000730 42 1 -0.000000287 0.000001832 0.000000790 43 1 -0.000000623 0.000000715 0.000000690 44 1 -0.000000144 0.000000402 0.000003604 45 1 0.000003685 -0.000000674 0.000000635 46 1 -0.000001670 0.000000794 -0.000000266 47 1 -0.000001563 0.000001472 -0.000000139 48 1 -0.000001234 0.000002042 0.000001505 ------------------------------------------------------------------- Cartesian Forces: Max 0.015242430 RMS 0.002607581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022338566 RMS 0.001385764 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312164 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24703 -0.00002 0.00000 -0.00004 -0.00004 3.24699 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84017 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46164 -0.00001 0.00000 -0.00002 -0.00002 2.46162 R14 2.60713 -0.00001 0.00000 -0.00002 -0.00002 2.60712 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 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 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78693 -0.00003 0.00000 -0.00007 -0.00007 2.78686 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71224 R33 2.64584 0.00006 0.00000 0.00013 0.00013 2.64597 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61838 -0.00008 0.00000 -0.00017 -0.00017 2.61821 R36 2.04931 -0.00001 0.00000 -0.00001 -0.00001 2.04930 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64357 0.00016 0.00000 0.00035 0.00035 2.64391 R40 2.61952 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04761 0.00000 0.00000 -0.00001 -0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86185 0.00000 0.00000 0.00001 0.00001 1.86187 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25690 0.00000 0.00000 0.00000 0.00000 2.25690 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95815 -0.00001 0.00000 -0.00003 -0.00003 1.95813 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A17 1.85919 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91430 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86903 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92699 0.00001 0.00000 0.00001 0.00001 1.92701 A29 1.88469 0.00000 0.00000 0.00000 0.00000 1.88469 A30 1.91490 0.00000 0.00000 -0.00001 -0.00001 1.91489 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89627 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14502 -0.00001 0.00000 -0.00001 -0.00001 2.14501 A41 2.15348 0.00000 0.00000 0.00001 0.00001 2.15349 A42 1.92609 -0.00001 0.00000 -0.00002 -0.00002 1.92607 A43 2.10992 0.00000 0.00000 0.00001 0.00001 2.10993 A44 2.24696 0.00000 0.00000 0.00001 0.00001 2.24697 A45 1.99278 0.00002 0.00000 0.00004 0.00004 1.99281 A46 2.08175 -0.00001 0.00000 -0.00001 -0.00001 2.08174 A47 2.20861 -0.00001 0.00000 -0.00002 -0.00002 2.20859 A48 2.11358 -0.00002 0.00000 -0.00005 -0.00005 2.11353 A49 2.09061 -0.00002 0.00000 -0.00005 -0.00005 2.09055 A50 2.07900 0.00005 0.00000 0.00011 0.00011 2.07911 A51 2.10653 0.00001 0.00000 0.00001 0.00001 2.10654 A52 2.10011 0.00001 0.00000 0.00001 0.00001 2.10012 A53 2.07640 -0.00001 0.00000 -0.00003 -0.00003 2.07637 A54 2.08828 -0.00005 0.00000 -0.00011 -0.00011 2.08817 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09520 0.00002 0.00000 0.00006 0.00006 2.09526 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09350 -0.00002 0.00000 -0.00003 -0.00003 2.09346 A59 2.09777 0.00004 0.00000 0.00008 0.00008 2.09785 A60 2.08846 -0.00005 0.00000 -0.00011 -0.00011 2.08835 A61 2.09503 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10629 0.00001 0.00000 0.00001 0.00001 2.10630 A64 2.08504 0.00001 0.00000 0.00001 0.00001 2.08505 A65 2.09185 -0.00001 0.00000 -0.00002 -0.00002 2.09182 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14106 -0.00001 0.00000 -0.00002 -0.00002 3.14104 A85 3.14234 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.12718 0.00001 0.00000 0.00002 0.00002 3.12720 D3 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D4 -3.11317 0.00000 0.00000 0.00001 0.00001 -3.11316 D5 1.25111 0.00000 0.00000 0.00000 0.00000 1.25111 D6 -0.86317 0.00000 0.00000 0.00000 0.00000 -0.86317 D7 -2.96352 0.00000 0.00000 0.00000 0.00000 -2.96352 D8 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D9 3.08537 0.00000 0.00000 0.00001 0.00001 3.08538 D10 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00671 D11 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D12 -3.07991 0.00000 0.00000 -0.00001 -0.00001 -3.07992 D13 0.06855 -0.00001 0.00000 -0.00001 -0.00001 0.06853 D14 -1.58846 0.00000 0.00000 -0.00001 -0.00001 -1.58847 D15 2.55300 -0.00001 0.00000 -0.00001 -0.00001 2.55299 D16 0.50878 0.00000 0.00000 -0.00001 -0.00001 0.50877 D17 1.47796 0.00000 0.00000 0.00000 0.00000 1.47796 D18 -0.66376 0.00000 0.00000 0.00000 0.00000 -0.66376 D19 -2.70798 0.00000 0.00000 0.00000 0.00000 -2.70798 D20 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D21 3.13196 0.00000 0.00000 0.00000 0.00000 3.13196 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D24 0.00465 0.00000 0.00000 0.00000 0.00000 0.00465 D25 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D26 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D27 -3.13526 -0.00001 0.00000 -0.00001 -0.00001 -3.13527 D28 0.01495 0.00000 0.00000 0.00000 0.00000 0.01494 D29 -3.13637 0.00000 0.00000 0.00000 0.00000 -3.13638 D30 0.94553 0.00000 0.00000 0.00000 0.00000 0.94553 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09879 0.00000 0.00000 0.00000 0.00000 -1.09879 D33 3.07081 0.00000 0.00000 0.00000 0.00000 3.07081 D34 -1.08957 0.00000 0.00000 0.00001 0.00001 -1.08957 D35 1.02648 0.00000 0.00000 0.00000 0.00000 1.02648 D36 -1.11712 0.00000 0.00000 0.00000 0.00000 -1.11712 D37 1.00568 0.00000 0.00000 0.00001 0.00001 1.00569 D38 3.12174 0.00000 0.00000 0.00000 0.00000 3.12174 D39 -1.03993 0.00000 0.00000 0.00000 0.00000 -1.03992 D40 1.09199 0.00000 0.00000 0.00000 0.00000 1.09199 D41 -3.12832 0.00000 0.00000 0.00000 0.00000 -3.12832 D42 3.12956 0.00000 0.00000 0.00000 0.00000 3.12957 D43 -1.02171 0.00000 0.00000 0.00000 0.00000 -1.02171 D44 1.04117 0.00000 0.00000 0.00000 0.00000 1.04117 D45 1.02521 0.00000 0.00000 0.00000 0.00000 1.02521 D46 -3.12606 0.00000 0.00000 0.00000 0.00000 -3.12606 D47 -1.06319 0.00000 0.00000 0.00000 0.00000 -1.06319 D48 -0.02920 -0.00001 0.00000 -0.00002 -0.00002 -0.02922 D49 -3.13863 0.00000 0.00000 -0.00001 -0.00001 -3.13864 D50 2.04349 -0.00001 0.00000 -0.00002 -0.00002 2.04347 D51 -1.06594 0.00000 0.00000 -0.00001 -0.00001 -1.06595 D52 -2.13093 -0.00001 0.00000 -0.00002 -0.00002 -2.13095 D53 1.04282 0.00000 0.00000 -0.00001 -0.00001 1.04281 D54 1.00563 0.00000 0.00000 0.00000 0.00000 1.00564 D55 3.10248 0.00000 0.00000 0.00000 0.00000 3.10248 D56 -1.08953 0.00000 0.00000 0.00000 0.00000 -1.08953 D57 -1.13325 0.00000 0.00000 -0.00001 -0.00001 -1.13326 D58 0.96359 0.00000 0.00000 0.00000 0.00000 0.96359 D59 3.05477 0.00000 0.00000 0.00000 0.00000 3.05477 D60 3.08338 0.00000 0.00000 0.00000 0.00000 3.08338 D61 -1.10296 0.00000 0.00000 0.00000 0.00000 -1.10296 D62 0.98822 0.00000 0.00000 0.00000 0.00000 0.98822 D63 2.37324 -0.00002 0.00000 -0.00004 -0.00004 2.37320 D64 -0.78443 -0.00001 0.00000 -0.00002 -0.00002 -0.78446 D65 -1.76111 -0.00002 0.00000 -0.00004 -0.00004 -1.76116 D66 1.36440 -0.00001 0.00000 -0.00003 -0.00003 1.36437 D67 0.31342 -0.00002 0.00000 -0.00004 -0.00004 0.31338 D68 -2.84425 -0.00001 0.00000 -0.00003 -0.00003 -2.84428 D69 -0.01445 0.00000 0.00000 0.00000 0.00000 -0.01445 D70 3.13770 0.00000 0.00000 0.00000 0.00000 3.13771 D71 3.10462 0.00000 0.00000 -0.00001 -0.00001 3.10461 D72 -0.02641 0.00000 0.00000 -0.00001 -0.00001 -0.02642 D73 2.84038 -0.00003 0.00000 -0.00007 -0.00007 2.84031 D74 -0.29937 -0.00003 0.00000 -0.00007 -0.00007 -0.29944 D75 -0.31226 -0.00003 0.00000 -0.00008 -0.00008 -0.31234 D76 2.83118 -0.00003 0.00000 -0.00008 -0.00008 2.83110 D77 3.13204 0.00000 0.00000 0.00000 0.00000 3.13204 D78 -0.02846 0.00000 0.00000 0.00000 0.00000 -0.02846 D79 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11130 0.00000 0.00000 0.00000 0.00000 3.11130 D81 -3.13560 0.00000 0.00000 0.00000 0.00000 -3.13560 D82 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D83 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D84 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D85 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D86 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D87 -3.11582 0.00000 0.00000 0.00000 0.00000 -3.11582 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00659 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D94 0.00228 0.00000 0.00000 0.00000 0.00000 0.00228 D95 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14006 0.00000 0.00000 0.00000 0.00000 3.14006 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13874 0.00000 0.00000 -0.00001 -0.00001 3.13874 D100 0.00352 0.00000 0.00000 0.00000 0.00000 0.00352 D101 -3.10951 0.00000 0.00000 0.00001 0.00001 -3.10950 D102 0.02608 0.00000 0.00000 0.00001 0.00001 0.02609 D103 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D104 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D105 -0.02275 0.00000 0.00000 -0.00001 -0.00001 -0.02276 D106 3.10832 0.00000 0.00000 -0.00001 -0.00001 3.10831 D107 -3.13314 0.00000 0.00000 0.00000 0.00000 -3.13313 D108 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D112 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D121 3.13219 0.00000 0.00000 0.00000 0.00000 3.13219 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00845 0.00000 0.00000 0.00000 0.00000 -0.00846 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.022339 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032971 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.409165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993811 7.922421 6.673821 2 9 0 -2.011015 10.813783 2.838706 3 9 0 2.401558 9.473271 -0.008206 4 8 0 1.072447 8.392320 4.463356 5 7 0 1.121816 11.162742 5.087404 6 7 0 2.149041 10.897197 5.925749 7 7 0 2.715813 12.532534 4.470037 8 7 0 -0.510388 7.359731 6.486132 9 7 0 3.778839 4.297941 11.973466 10 6 0 3.075965 11.743221 5.516648 11 6 0 1.480281 12.132828 4.228066 12 6 0 -0.103128 10.394471 5.143578 13 6 0 -0.065043 9.168293 4.190294 14 6 0 -1.365515 8.318514 4.370610 15 6 0 -1.374750 7.103577 3.431659 16 6 0 -1.498368 7.858054 5.798800 17 6 0 -2.209787 7.232467 8.038224 18 6 0 -0.890515 7.007415 7.764704 19 6 0 2.999252 4.752582 11.272410 20 6 0 0.110678 6.431932 8.681931 21 6 0 -0.113069 6.391535 10.063534 22 6 0 0.828350 5.838736 10.916616 23 6 0 2.019289 5.322946 10.392463 24 6 0 2.258645 5.366044 9.014664 25 6 0 1.307781 5.917654 8.170345 26 6 0 0.058583 9.653420 2.748512 27 6 0 1.182432 9.327096 1.991660 28 6 0 1.305320 9.802819 0.696333 29 6 0 0.343850 10.604669 0.103956 30 6 0 -0.783047 10.936515 0.847713 31 6 0 -0.904182 10.459861 2.141646 32 1 0 4.044109 11.797236 5.993931 33 1 0 0.818523 12.511965 3.462681 34 1 0 0.912834 7.953511 5.317873 35 1 0 -2.220453 8.956347 4.135548 36 1 0 -2.758594 7.017282 8.942853 37 1 0 -1.021139 6.809769 10.483655 38 1 0 0.649625 5.812847 11.985346 39 1 0 3.182473 4.967128 8.611652 40 1 0 1.487242 5.947336 7.102181 41 1 0 1.956814 8.707285 2.423043 42 1 0 0.474931 10.959442 -0.911029 43 1 0 -1.567163 11.560630 0.436098 44 1 0 -0.941966 11.046321 4.897472 45 1 0 -0.211688 10.058919 6.175335 46 1 0 -0.494259 6.483151 3.611155 47 1 0 -2.270295 6.500807 3.599121 48 1 0 -1.367680 7.426441 2.388213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902445 0.000000 3 F 8.727235 5.419657 0.000000 4 O 4.652033 4.243902 4.788513 0.000000 5 N 5.473096 3.872085 5.518813 2.840266 0.000000 6 N 5.988141 5.181009 6.107631 3.093875 1.352231 7 N 7.662219 5.287556 5.432542 4.454444 2.190502 8 N 2.553280 5.242716 7.424480 2.768253 4.368457 9 N 9.332302 12.626260 13.124077 8.971636 10.079837 10 C 7.264966 5.823452 6.010949 4.043767 2.083244 11 C 6.612620 3.982380 5.086059 3.770026 1.344629 12 C 4.099844 3.021306 5.801978 2.419357 1.447025 13 C 4.037051 2.884655 4.878989 1.403774 2.488225 14 C 2.848336 2.998293 5.890529 2.440841 3.845808 15 C 3.715303 3.810781 5.631041 2.951953 5.044913 16 C 1.733827 4.214414 7.179113 2.945833 4.276962 17 C 1.718233 6.316669 9.541003 4.989789 5.937505 18 C 2.539904 6.325299 8.794107 4.082900 5.337054 19 C 8.192173 11.531188 12.243139 7.957606 9.103253 20 C 3.986466 7.605621 9.487695 4.750210 6.026905 21 C 4.704512 8.680818 10.828683 6.063875 7.003658 22 C 6.078812 9.902813 11.620523 6.944417 7.900055 23 C 6.761415 10.171129 11.204697 6.743283 7.940549 24 C 6.293083 9.276331 9.914732 5.592836 7.093480 25 C 4.976180 7.963219 8.984846 4.463308 6.086876 26 C 5.265123 2.374408 3.622358 2.357749 2.979753 27 C 6.429366 3.622959 2.346721 2.644841 3.599569 28 C 7.599263 4.075524 1.344141 4.029169 4.600497 29 C 7.842038 3.614966 2.350915 4.942642 5.074586 30 C 6.922122 2.342439 3.607685 4.794649 4.653456 31 C 5.598729 1.355077 4.064867 3.684037 3.643652 32 H 8.062800 6.898344 6.642622 4.771466 3.124767 33 H 6.775635 3.358490 4.877163 4.247035 2.133569 34 H 4.135388 4.782920 5.735250 0.973771 3.224275 35 H 2.847792 2.275023 6.229036 3.356899 4.116427 36 H 2.454202 7.227233 10.619816 6.052561 6.863447 37 H 4.432185 8.686612 11.352896 6.567463 7.256732 38 H 6.777701 10.758689 12.661488 7.963215 8.742194 39 H 7.115857 9.720215 9.757925 5.778625 7.419721 40 H 4.915718 7.355087 7.989104 3.621242 5.602974 41 H 6.572200 4.511516 2.587567 2.245926 3.718240 42 H 8.876126 4.501295 2.595320 5.985913 6.036637 43 H 7.360780 2.554861 4.506132 5.764073 5.387353 44 H 4.138144 2.331406 6.141605 3.360065 2.075770 45 H 3.543066 3.865293 6.738562 2.712457 2.044566 46 H 4.207040 4.653128 5.516008 2.612611 5.166196 47 H 3.463848 4.387165 6.608673 3.936832 5.954413 48 H 4.610503 3.477198 4.913195 3.345648 5.238622 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460971 6.421129 0.000000 9 N 9.098423 11.191067 7.608079 0.000000 10 C 1.319965 1.359454 5.746026 9.880118 0.000000 11 C 2.203668 1.320929 5.643056 11.254334 2.087688 12 C 2.436553 3.601583 3.343345 9.944079 3.473462 13 C 3.301982 4.373732 2.956366 9.953568 4.272634 14 C 4.628193 5.867289 2.475064 10.021617 5.724401 15 C 5.747098 6.876373 3.184735 10.363085 6.758871 16 C 4.749326 6.432394 1.302634 8.868474 6.008215 17 C 6.073893 8.067478 2.305026 7.743462 7.392186 18 C 5.267927 7.374779 1.379627 6.845275 6.573779 19 C 8.189380 10.338291 6.482535 1.142774 9.055591 20 C 5.629392 7.857743 2.463345 5.370617 6.857240 21 C 6.522223 8.775058 3.727341 4.814346 7.712630 22 C 7.227794 9.483028 4.871841 3.492329 8.311099 23 C 7.144273 9.356197 5.080077 2.578027 8.130810 24 C 6.336171 8.498306 4.246859 3.493757 7.319325 25 C 5.526462 7.709181 2.867385 4.815945 6.641222 26 C 4.001478 4.279464 4.422051 11.296956 4.597220 27 C 4.344722 4.332256 5.190033 11.474763 4.674255 28 C 5.408912 4.866382 6.541196 12.790454 5.489606 29 C 6.102259 5.329684 7.210514 13.872967 6.169115 30 C 5.863884 5.283042 6.682776 13.735496 6.110785 31 C 4.881892 4.777211 5.351676 12.512579 5.373939 32 H 2.099047 2.151112 6.377864 9.595031 1.080750 33 H 3.231789 2.148232 6.119868 12.192913 3.147346 34 H 3.250078 4.993697 1.934674 8.116285 4.368129 35 H 5.105311 6.104729 3.316436 10.914449 6.142161 36 H 6.945613 8.966226 3.347713 7.701783 8.253209 37 H 6.894318 9.103760 4.067373 5.618594 8.111496 38 H 8.050937 10.290928 5.829223 3.476645 9.104973 39 H 6.591493 8.637483 4.886676 3.479261 7.450224 40 H 5.130604 7.197388 2.522875 5.630395 6.215323 41 H 4.135410 4.404406 4.940817 10.675798 4.476583 42 H 7.039038 6.037553 8.285334 14.876209 6.978160 43 H 6.662326 5.963317 7.440916 14.643676 6.885053 44 H 3.260969 3.971256 4.037455 10.858007 4.124659 45 H 2.517547 4.194887 2.733392 9.095685 3.752253 46 H 5.641647 6.901976 3.005685 9.641719 6.636696 47 H 6.653719 7.874103 3.488532 10.562873 7.729315 48 H 6.076812 6.861566 4.187164 11.320391 6.940293 11 12 13 14 15 11 C 0.000000 12 C 2.523337 0.000000 13 C 3.343340 1.553613 0.000000 14 C 4.761078 2.549647 1.563926 0.000000 15 C 5.837708 3.921437 2.560060 1.535509 0.000000 16 C 5.441805 2.968066 2.521594 1.506452 2.487543 17 C 7.221318 4.776531 4.811851 3.917101 4.683411 18 C 6.663208 4.354587 4.257605 3.669398 4.361079 19 C 10.314945 8.889221 8.890713 8.910775 9.280972 20 C 7.362944 5.316706 5.262447 4.932122 5.497541 21 C 8.339898 6.342677 6.496740 6.139320 6.788269 22 C 9.207459 7.412849 7.558274 7.335703 7.904305 23 C 9.201348 7.601040 7.589337 7.529478 7.946252 24 C 8.325067 6.771141 6.567433 6.589299 6.884077 25 C 7.362046 5.585148 5.319033 5.229592 5.572928 26 C 3.218349 2.512299 1.526226 2.537958 3.003803 27 C 3.600327 3.567428 2.532865 3.628867 3.681958 28 C 4.234701 4.702316 3.806348 4.778790 4.685157 29 C 4.542580 5.063770 4.350693 5.133495 5.126874 30 C 4.240354 4.382985 3.849024 4.427640 4.660290 31 C 3.582965 3.107662 2.563057 3.125136 3.626322 32 H 3.131152 4.459867 5.200920 6.633302 7.613126 33 H 1.080501 2.856333 3.534155 4.814498 5.836272 34 H 4.356187 2.649688 1.924416 2.494276 3.084353 35 H 4.877912 2.750890 2.166497 1.092247 2.154862 36 H 8.146538 5.735102 5.871020 4.953713 5.682933 37 H 8.586295 6.496865 6.788457 6.305889 7.066966 38 H 10.040296 8.268477 8.516608 8.265795 8.884235 39 H 8.570912 7.230405 6.909743 7.064165 7.222535 40 H 6.820623 5.112964 4.611207 4.606754 4.795895 41 H 3.901223 3.806740 2.724630 3.870663 3.832558 42 H 5.366364 6.108323 5.433533 6.185261 6.094912 43 H 4.898301 5.065935 4.698258 5.102192 5.373615 44 H 2.737861 1.090471 2.189996 2.810321 4.228609 45 H 3.309942 1.090368 2.180621 2.759956 4.196965 46 H 6.016497 4.218973 2.780219 2.168967 1.091976 47 H 6.795738 4.716204 3.511140 2.172069 1.092418 48 H 5.800519 4.242680 2.824607 2.173867 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431563 0.000000 18 C 2.226624 1.365994 0.000000 19 C 7.735177 6.613916 5.702505 0.000000 20 C 3.596568 2.537670 1.474745 4.227844 0.000000 21 C 4.717805 3.034019 2.503667 3.719422 1.400186 22 C 5.973550 4.411111 3.775560 2.453393 2.420899 23 C 6.316836 5.203248 4.267260 1.435253 2.792591 24 C 5.537784 4.940026 3.764798 2.454028 2.420866 25 C 4.154979 3.757589 2.486891 3.720387 1.399736 26 C 3.866741 6.244002 5.750157 10.262679 6.751752 27 C 4.882528 7.242621 6.557901 10.505205 7.368199 28 C 6.138236 8.536161 7.911880 11.841779 8.749848 29 C 6.585507 8.991408 8.552833 12.885358 9.541895 30 C 5.873828 8.213343 7.955761 12.697288 9.081023 31 C 4.527386 6.847650 6.598360 11.453414 7.747870 32 H 6.802519 8.007962 7.101304 8.864605 7.175215 33 H 5.699502 7.614418 7.192238 11.222989 8.044155 34 H 2.460548 4.203686 3.183417 7.074998 3.778299 35 H 2.119920 4.266468 4.328723 9.790392 5.698810 36 H 3.490005 1.079744 2.208586 6.611241 2.939972 37 H 4.824368 2.751671 2.729253 4.584506 2.161013 38 H 6.860766 5.076548 4.648962 2.674544 3.403863 39 H 6.178986 5.876822 4.633500 2.675674 3.403897 40 H 3.776706 4.024395 2.686341 4.593956 2.150668 41 H 4.904610 7.146041 6.287303 9.748726 6.910798 42 H 7.650772 10.059183 9.630748 13.904442 10.613949 43 H 6.517083 8.771447 8.654368 13.587764 9.854565 44 H 3.359616 5.100703 4.953426 9.786940 6.059932 45 H 2.577039 3.930850 3.506932 8.027921 4.420630 46 H 2.772072 4.806605 4.205217 8.596181 5.106990 47 H 2.697514 4.499403 4.417299 9.471208 5.613264 48 H 3.440272 5.715715 5.413865 10.254199 6.541061 21 22 23 24 25 21 C 0.000000 22 C 1.385499 0.000000 23 C 2.407702 1.399682 0.000000 24 C 2.788690 2.426232 1.399099 0.000000 25 C 2.414031 2.788922 2.407847 1.386106 0.000000 26 C 8.011173 9.047777 9.001519 7.904841 6.701695 27 C 8.686253 9.588997 9.343823 8.134541 7.058056 28 C 10.069416 10.972495 10.704857 9.475676 8.423502 29 C 10.823699 11.826346 11.685763 10.512390 9.378907 30 C 10.297430 11.400296 11.422236 10.343168 9.120388 31 C 8.940551 10.067600 10.149412 9.120791 7.865726 32 H 7.941372 8.371239 8.084764 7.326181 6.840596 33 H 9.049795 10.004661 10.057122 9.163114 8.117045 34 H 5.100347 5.985426 5.821990 4.708763 3.526654 35 H 6.794140 8.062108 8.386059 7.533815 6.161305 36 H 2.940457 4.260385 5.272600 5.282465 4.282681 37 H 1.084441 2.133300 3.385728 3.872888 3.401638 38 H 2.147079 1.083881 2.157141 3.407863 3.872775 39 H 3.872660 3.407998 2.156592 1.083979 2.147724 40 H 3.395279 3.872447 3.391002 2.142559 1.083542 41 H 8.247679 9.035639 8.658481 7.396246 6.421430 42 H 11.901787 12.893398 12.724938 11.532004 10.420394 43 H 11.023677 12.178662 12.284158 11.251733 9.996353 44 H 7.003020 8.153714 8.468823 7.711078 6.486624 45 H 5.345794 6.432057 6.722414 6.015597 4.841376 46 H 6.464278 7.452136 7.324625 6.166387 4.934911 47 H 6.815732 7.974062 8.120184 7.150321 5.834277 48 H 7.845740 8.948576 8.942274 7.829772 6.547334 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442890 2.786028 2.381063 1.390394 0.000000 31 C 1.394830 2.378994 2.720760 2.393895 1.384245 32 H 5.568941 5.505356 6.288339 7.057332 7.108152 33 H 3.042832 3.526999 3.902451 3.891545 3.447481 34 H 3.197038 3.608755 4.993258 5.876846 5.635305 35 H 2.757496 4.038978 4.997579 5.054340 4.098422 36 H 7.297641 8.317813 9.606233 10.030982 9.208390 37 H 8.311714 9.127248 10.495830 11.135646 10.485137 38 H 10.020900 10.606960 11.991316 12.814932 12.343071 39 H 8.129971 8.175193 9.463609 10.593419 10.565873 40 H 5.893263 6.134583 7.478819 8.483704 8.316518 41 H 2.145782 1.081630 2.146199 3.402922 3.867553 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377688 2.162441 1.083413 44 H 2.749418 3.989053 4.924039 4.982587 4.054363 45 H 3.461299 4.470153 5.690902 6.121120 5.429566 46 H 3.331725 3.677238 4.770206 5.476292 5.249044 47 H 4.010757 4.742696 5.666964 5.990961 5.427491 48 H 2.668984 3.205124 3.956585 4.271802 3.877571 31 32 33 34 35 31 C 0.000000 32 H 6.412040 0.000000 33 H 2.987303 4.162027 0.000000 34 H 4.435286 5.003614 4.922412 0.000000 35 H 2.822901 7.125235 4.725521 3.495864 0.000000 36 H 7.845165 8.821613 8.545151 5.243700 5.211501 37 H 9.106370 8.407686 9.230032 5.633267 6.807688 38 H 10.995795 9.123184 10.841704 7.007633 8.929629 39 H 9.419758 7.365138 9.435292 4.991865 8.070996 40 H 7.119599 6.479746 7.535748 2.745620 5.621570 41 H 3.366898 5.162929 4.105136 3.168298 4.521533 42 H 3.386791 7.817889 4.653785 6.930123 6.061800 43 H 2.135446 7.901383 3.969476 6.556938 4.571106 44 H 2.817790 5.160139 2.702973 3.630771 2.565745 45 H 4.112293 4.600702 3.799640 2.536244 3.067822 46 H 4.259309 7.383353 6.171875 2.656079 3.061279 47 H 4.434479 8.582480 6.759692 3.898304 2.513944 48 H 3.078516 7.835337 5.638840 3.749862 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.331499 0.000000 38 H 4.724764 2.457719 0.000000 39 H 6.293576 4.956821 4.302600 0.000000 40 H 4.749734 4.297689 4.956309 2.472473 0.000000 41 H 8.221867 8.800127 10.075920 7.334159 5.452719 42 H 11.094832 12.218709 13.886485 11.572384 9.505656 43 H 9.717325 11.127544 13.089550 11.527055 9.234453 44 H 5.991527 7.011425 8.953233 8.231811 6.063121 45 H 4.837090 5.456538 7.247566 6.586524 4.544283 46 H 5.817174 6.900402 8.478494 6.389182 4.049778 47 H 5.390793 7.003761 8.906627 7.563750 5.166898 48 H 6.713073 8.126289 9.938721 8.092176 5.706121 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950550 2.519191 0.000000 44 H 4.471779 5.979450 4.534230 0.000000 45 H 4.539714 7.176276 6.085334 1.772344 0.000000 46 H 3.516552 6.436354 6.083823 4.762097 4.409193 47 H 4.911227 6.910654 6.008404 4.910384 4.851278 48 H 3.562869 5.173230 4.576250 4.425058 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774331 1.771387 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321787 0.0730476 0.0655509 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1257936477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0833324611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000499 0.000265 -0.000397 Rot= 1.000000 -0.000002 0.000016 0.000015 Ang= 0.00 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1830. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3000 2529. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1830. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1282 223. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390333 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000569 0.000037616 -0.000022674 2 9 0.000001295 0.000003474 0.000000008 3 9 0.000000779 -0.000000599 -0.000002026 4 8 0.000000234 0.000002065 -0.000006947 5 7 0.000012459 -0.000015825 -0.000016984 6 7 -0.000001758 0.000003935 0.000002944 7 7 0.000003314 0.000001302 0.000001311 8 7 -0.000004875 0.000023021 0.000003330 9 7 0.029604488 -0.017257017 0.026608721 10 6 0.000001255 0.000000229 -0.000000047 11 6 -0.000003314 0.000004951 0.000008489 12 6 -0.000000265 0.000006871 0.000006405 13 6 -0.000005759 0.000012052 0.000005489 14 6 0.000000809 0.000017423 0.000007809 15 6 0.000010814 0.000003903 -0.000000184 16 6 -0.000029583 -0.000009673 -0.000014712 17 6 0.000013220 -0.000025733 -0.000009218 18 6 -0.000022552 0.000008598 0.000011353 19 6 -0.029026473 0.016916423 -0.026092857 20 6 0.000060983 -0.000038803 0.000052843 21 6 -0.000045450 0.000072823 -0.000131013 22 6 0.000362030 -0.000159146 -0.000173783 23 6 -0.000665600 0.000387163 -0.000604707 24 6 -0.000086446 -0.000004806 0.000424506 25 6 -0.000141826 0.000034796 -0.000041745 26 6 -0.000007454 -0.000017007 -0.000005163 27 6 0.000005389 0.000012608 0.000003612 28 6 -0.000002315 0.000002186 0.000001453 29 6 0.000000050 0.000000519 -0.000000146 30 6 0.000000758 0.000004299 0.000002034 31 6 -0.000003136 -0.000003599 -0.000000763 32 1 0.000002010 -0.000002118 -0.000000756 33 1 0.000002921 -0.000003529 -0.000002671 34 1 -0.000007222 -0.000007727 0.000007803 35 1 -0.000008012 -0.000011347 -0.000004039 36 1 0.000003397 -0.000007372 -0.000003946 37 1 -0.000016381 0.000009802 -0.000012484 38 1 0.000000471 -0.000001820 0.000012597 39 1 0.000009820 -0.000010181 -0.000004680 40 1 -0.000014060 0.000007663 -0.000012653 41 1 -0.000001300 -0.000000481 0.000000055 42 1 -0.000000253 0.000001834 0.000000570 43 1 -0.000000649 0.000000802 0.000000562 44 1 0.000000002 0.000000633 0.000003628 45 1 0.000002803 -0.000003082 -0.000000571 46 1 -0.000001483 0.000000517 0.000000163 47 1 -0.000001734 0.000002152 0.000001136 48 1 -0.000000832 0.000000205 -0.000002052 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604488 RMS 0.005064303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043384965 RMS 0.002691356 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312145 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27644 R2 3.24699 0.00004 0.00000 0.00004 0.00004 3.24703 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84017 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46162 0.00002 0.00000 0.00002 0.00002 2.46164 R14 2.60712 0.00001 0.00000 0.00001 0.00001 2.60713 R15 2.15953 0.04338 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 -0.00001 0.00000 -0.00001 -0.00001 2.95538 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 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 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78686 0.00006 0.00000 0.00007 0.00007 2.78693 R32 2.71224 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64597 -0.00012 0.00000 -0.00013 -0.00013 2.64584 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61821 0.00015 0.00000 0.00017 0.00017 2.61838 R36 2.04930 0.00001 0.00000 0.00002 0.00002 2.04931 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64391 -0.00030 0.00000 -0.00035 -0.00035 2.64357 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61952 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04760 0.00001 0.00000 0.00001 0.00001 2.04761 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86187 -0.00001 0.00000 -0.00001 -0.00001 1.86186 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25690 0.00000 0.00000 0.00000 0.00000 2.25690 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95813 0.00002 0.00000 0.00003 0.00003 1.95815 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91430 A22 1.92946 -0.00001 0.00000 -0.00001 -0.00001 1.92945 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86903 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91528 A25 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A26 1.92729 0.00001 0.00000 0.00001 0.00001 1.92729 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92701 -0.00001 0.00000 -0.00002 -0.00002 1.92699 A29 1.88469 0.00001 0.00000 0.00001 0.00001 1.88469 A30 1.91489 0.00001 0.00000 0.00001 0.00001 1.91490 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89627 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14501 0.00001 0.00000 0.00002 0.00002 2.14503 A41 2.15349 -0.00001 0.00000 -0.00001 -0.00001 2.15348 A42 1.92607 0.00002 0.00000 0.00002 0.00002 1.92609 A43 2.10993 0.00000 0.00000 -0.00001 -0.00001 2.10992 A44 2.24697 -0.00001 0.00000 -0.00001 -0.00001 2.24696 A45 1.99281 -0.00003 0.00000 -0.00003 -0.00003 1.99278 A46 2.08174 0.00001 0.00000 0.00001 0.00001 2.08175 A47 2.20859 0.00002 0.00000 0.00002 0.00002 2.20861 A48 2.11353 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09055 0.00005 0.00000 0.00005 0.00005 2.09060 A50 2.07911 -0.00009 0.00000 -0.00010 -0.00010 2.07900 A51 2.10654 -0.00001 0.00000 -0.00001 -0.00001 2.10653 A52 2.10012 -0.00001 0.00000 -0.00002 -0.00002 2.10010 A53 2.07637 0.00003 0.00000 0.00003 0.00003 2.07640 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09526 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09346 0.00003 0.00000 0.00003 0.00003 2.09350 A59 2.09785 -0.00007 0.00000 -0.00008 -0.00008 2.09777 A60 2.08835 0.00009 0.00000 0.00011 0.00011 2.08846 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10630 -0.00001 0.00000 -0.00001 -0.00001 2.10628 A64 2.08505 -0.00001 0.00000 -0.00001 -0.00001 2.08503 A65 2.09182 0.00002 0.00000 0.00003 0.00003 2.09185 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -1.09879 D33 3.07081 0.00000 0.00000 0.00000 0.00000 3.07081 D34 -1.08957 0.00000 0.00000 0.00000 0.00000 -1.08957 D35 1.02648 0.00000 0.00000 0.00000 0.00000 1.02649 D36 -1.11712 0.00000 0.00000 0.00000 0.00000 -1.11711 D37 1.00569 0.00000 0.00000 0.00000 0.00000 1.00569 D38 3.12174 0.00000 0.00000 0.00000 0.00000 3.12175 D39 -1.03992 0.00000 0.00000 0.00000 0.00000 -1.03992 D40 1.09199 0.00000 0.00000 0.00000 0.00000 1.09199 D41 -3.12832 0.00000 0.00000 0.00000 0.00000 -3.12832 D42 3.12957 0.00000 0.00000 0.00000 0.00000 3.12957 D43 -1.02171 0.00000 0.00000 0.00000 0.00000 -1.02171 D44 1.04117 0.00000 0.00000 0.00000 0.00000 1.04117 D45 1.02521 0.00000 0.00000 0.00000 0.00000 1.02521 D46 -3.12606 0.00000 0.00000 0.00000 0.00000 -3.12606 D47 -1.06319 0.00000 0.00000 0.00000 0.00000 -1.06319 D48 -0.02922 -0.00001 0.00000 -0.00001 -0.00001 -0.02923 D49 -3.13864 0.00000 0.00000 -0.00001 -0.00001 -3.13864 D50 2.04347 -0.00001 0.00000 -0.00001 -0.00001 2.04346 D51 -1.06595 0.00000 0.00000 0.00000 0.00000 -1.06595 D52 -2.13095 -0.00001 0.00000 -0.00001 -0.00001 -2.13096 D53 1.04281 0.00000 0.00000 0.00000 0.00000 1.04281 D54 1.00564 0.00000 0.00000 -0.00001 -0.00001 1.00563 D55 3.10248 -0.00001 0.00000 -0.00001 -0.00001 3.10247 D56 -1.08953 -0.00001 0.00000 -0.00001 -0.00001 -1.08953 D57 -1.13326 0.00001 0.00000 0.00001 0.00001 -1.13325 D58 0.96359 0.00001 0.00000 0.00001 0.00001 0.96359 D59 3.05477 0.00001 0.00000 0.00001 0.00001 3.05477 D60 3.08338 0.00000 0.00000 0.00000 0.00000 3.08338 D61 -1.10296 0.00000 0.00000 0.00000 0.00000 -1.10296 D62 0.98822 0.00000 0.00000 0.00000 0.00000 0.98822 D63 2.37320 -0.00002 0.00000 -0.00002 -0.00002 2.37318 D64 -0.78446 -0.00001 0.00000 -0.00001 -0.00001 -0.78447 D65 -1.76116 -0.00002 0.00000 -0.00002 -0.00002 -1.76118 D66 1.36437 -0.00001 0.00000 -0.00001 -0.00001 1.36436 D67 0.31338 -0.00002 0.00000 -0.00002 -0.00002 0.31336 D68 -2.84428 -0.00001 0.00000 -0.00001 -0.00001 -2.84429 D69 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0.00000 0.00000 -3.11582 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13861 -0.00001 0.00000 -0.00001 -0.00001 3.13860 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00659 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14105 0.00001 0.00000 0.00001 0.00001 3.14105 D94 0.00228 0.00000 0.00000 0.00001 0.00001 0.00229 D95 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14006 0.00000 0.00000 0.00000 0.00000 3.14007 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D100 0.00352 0.00000 0.00000 0.00000 0.00000 0.00352 D101 -3.10950 0.00000 0.00000 0.00001 0.00001 -3.10950 D102 0.02609 0.00000 0.00000 0.00000 0.00000 0.02610 D103 0.00165 0.00000 0.00000 0.00000 0.00000 0.00165 D104 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D105 -0.02276 0.00000 0.00000 0.00000 0.00000 -0.02276 D106 3.10831 0.00000 0.00000 -0.00001 -0.00001 3.10831 D107 -3.13313 0.00000 0.00000 0.00000 0.00000 -3.13313 D108 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D112 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14024 D120 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D121 3.13219 0.00000 0.00000 0.00000 0.00000 3.13219 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00846 0.00000 0.00000 0.00000 0.00000 -0.00846 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032976 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.068077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994385 7.922901 6.673203 2 9 0 -2.011089 10.814156 2.838096 3 9 0 2.401705 9.473353 -0.008339 4 8 0 1.072042 8.392479 4.463075 5 7 0 1.121550 11.162903 5.087115 6 7 0 2.148674 10.897295 5.925563 7 7 0 2.715701 12.532588 4.469901 8 7 0 -0.510997 7.360026 6.485687 9 7 0 3.796289 4.287284 11.989879 10 6 0 3.075695 11.743256 5.516551 11 6 0 1.480166 12.132962 4.227810 12 6 0 -0.103455 10.394717 5.143173 13 6 0 -0.065363 9.168534 4.189898 14 6 0 -1.365906 8.318846 4.370094 15 6 0 -1.375136 7.103905 3.431148 16 6 0 -1.498904 7.858413 5.798278 17 6 0 -2.210473 7.232900 8.037674 18 6 0 -0.891200 7.007746 7.764255 19 6 0 2.998689 4.752477 11.272567 20 6 0 0.109933 6.432196 8.681564 21 6 0 -0.113791 6.391853 10.063101 22 6 0 0.827667 5.838955 10.916225 23 6 0 2.018441 5.323089 10.392255 24 6 0 2.257762 5.366123 9.014635 25 6 0 1.306969 5.917795 8.170135 26 6 0 0.058442 9.653652 2.748128 27 6 0 1.182351 9.327257 1.991395 28 6 0 1.305411 9.802973 0.696082 29 6 0 0.344059 10.604886 0.103602 30 6 0 -0.782897 10.936806 0.847238 31 6 0 -0.904204 10.460158 2.141157 32 1 0 4.043795 11.797208 5.993931 33 1 0 0.818510 12.512138 3.462355 34 1 0 0.912305 7.953682 5.317583 35 1 0 -2.220783 8.956729 4.134951 36 1 0 -2.759349 7.017763 8.942270 37 1 0 -1.021831 6.810182 10.483211 38 1 0 0.648918 5.813126 11.984961 39 1 0 3.181579 4.967099 8.611683 40 1 0 1.486506 5.947396 7.101975 41 1 0 1.956646 8.707395 2.422862 42 1 0 0.475273 10.959653 -0.911368 43 1 0 -1.566927 11.560974 0.435538 44 1 0 -0.942223 11.046625 4.896983 45 1 0 -0.212139 10.059174 6.174920 46 1 0 -0.494701 6.483423 3.610725 47 1 0 -2.270735 6.501195 3.598535 48 1 0 -1.367953 7.426761 2.387699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902476 0.000000 3 F 8.727239 5.419659 0.000000 4 O 4.651989 4.243910 4.788511 0.000000 5 N 5.473044 3.872097 5.518789 2.840269 0.000000 6 N 5.988075 5.181022 6.107605 3.093883 1.352231 7 N 7.662169 5.287564 5.432508 4.454454 2.190504 8 N 2.553274 5.242729 7.424443 2.768200 4.368419 9 N 9.359381 12.652305 13.145243 8.995940 10.103292 10 C 7.264904 5.823463 6.010918 4.043778 2.083245 11 C 6.612576 3.982387 5.086031 3.770030 1.344628 12 C 4.099798 3.021321 5.801967 2.419356 1.447027 13 C 4.037026 2.884665 4.878989 1.403772 2.488226 14 C 2.848338 2.998309 5.890540 2.440832 3.845805 15 C 3.715326 3.810789 5.631065 2.951944 5.044911 16 C 1.733815 4.214431 7.179108 2.945804 4.276937 17 C 1.718255 6.316705 9.540973 4.989719 5.937433 18 C 2.539939 6.325342 8.794070 4.082842 5.337000 19 C 8.192843 11.531788 12.243444 7.958064 9.103683 20 C 3.986540 7.605684 9.487639 4.750160 6.026858 21 C 4.704608 8.680853 10.828540 6.063745 7.003529 22 C 6.078992 9.902895 11.620351 6.944304 7.899957 23 C 6.761568 10.171246 11.204640 6.743294 7.940551 24 C 6.293208 9.276518 9.914844 5.592984 7.093592 25 C 4.976234 7.963322 8.984870 4.463356 6.086916 26 C 5.265119 2.374410 3.622361 2.357750 2.979748 27 C 6.429360 3.622959 2.346723 2.644840 3.599551 28 C 7.599270 4.075523 1.344142 4.029168 4.600477 29 C 7.842061 3.614965 2.350916 4.942642 5.074571 30 C 6.922151 2.342438 3.607686 4.794651 4.653450 31 C 5.598748 1.355077 4.064869 3.684040 3.643651 32 H 8.062732 6.898355 6.642590 4.771479 3.124768 33 H 6.775604 3.358492 4.877135 4.247035 2.133568 34 H 4.135321 4.782928 5.735256 0.973778 3.224283 35 H 2.847804 2.275047 6.229057 3.356895 4.116432 36 H 2.454217 7.227270 10.619784 6.052487 6.863366 37 H 4.432299 8.686670 11.352785 6.567345 7.256592 38 H 6.777874 10.758768 12.661311 7.963095 8.742070 39 H 7.115968 9.720400 9.758038 5.778782 7.419857 40 H 4.915776 7.355216 7.989151 3.621327 5.603068 41 H 6.572179 4.511517 2.587569 2.245921 3.718218 42 H 8.876154 4.501294 2.595320 5.985913 6.036620 43 H 7.360820 2.554858 4.506132 5.764076 5.387349 44 H 4.138113 2.331423 6.141598 3.360064 2.075772 45 H 3.542999 3.865309 6.738551 2.712454 2.044569 46 H 4.207053 4.653132 5.516020 2.612600 5.166190 47 H 3.463886 4.387177 6.608704 3.936819 5.954409 48 H 4.610530 3.477201 4.913233 3.345650 5.238628 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460925 6.421087 0.000000 9 N 9.120461 11.211724 7.634827 0.000000 10 C 1.319966 1.359454 5.745980 9.900240 0.000000 11 C 2.203666 1.320930 5.643017 11.276915 2.087687 12 C 2.436555 3.601586 3.343319 9.969258 3.473465 13 C 3.301986 4.373737 2.956338 9.978911 4.272640 14 C 4.628192 5.867291 2.475063 10.048028 5.724401 15 C 5.747099 6.876376 3.184735 10.388881 6.758874 16 C 4.749298 6.432370 1.302644 8.895390 6.008189 17 C 6.073794 8.067397 2.305005 7.770313 7.392087 18 C 5.267847 7.374712 1.379635 6.872363 6.573697 19 C 8.189736 10.338591 6.483166 1.169233 9.055863 20 C 5.629309 7.857665 2.463392 5.397668 6.857143 21 C 6.522038 8.774880 3.727335 4.840496 7.712422 22 C 7.227625 9.482852 4.871894 3.517547 8.310889 23 C 7.144233 9.356138 5.080202 2.605002 8.130733 24 C 6.336255 8.498384 4.247029 3.518954 7.319388 25 C 5.526481 7.709198 2.867472 4.842079 6.641227 26 C 4.001476 4.279462 4.422027 11.321633 4.597219 27 C 4.344707 4.332239 5.189998 11.497986 4.674240 28 C 5.408892 4.866357 6.541166 12.813164 5.489583 29 C 6.102243 5.329661 7.210495 13.896531 6.169095 30 C 5.863878 5.283029 6.682768 13.760216 6.110776 31 C 4.881894 4.777209 5.351670 12.537796 5.373939 32 H 2.099048 2.151112 6.377815 9.613096 1.080750 33 H 3.231787 2.148232 6.119834 12.216139 3.147346 34 H 3.250094 4.993714 1.934601 8.141215 4.368148 35 H 5.105315 6.104738 3.316442 10.941150 6.142168 36 H 6.945501 8.966133 3.347691 7.727861 8.253095 37 H 6.894110 9.103569 4.067368 5.643522 8.111267 38 H 8.050736 10.290718 5.829265 3.497737 9.104725 39 H 6.591612 8.637593 4.886826 3.500318 7.450326 40 H 5.130684 7.197464 2.522966 5.655322 6.215391 41 H 4.135390 4.404388 4.940769 10.698106 4.476565 42 H 7.039019 6.037525 8.285316 14.899390 6.978135 43 H 6.662322 5.963306 7.440917 14.668791 6.885046 44 H 3.260969 3.971259 4.037443 10.883536 4.124661 45 H 2.517551 4.194891 2.733366 9.121182 3.752257 46 H 5.641646 6.901974 3.005679 9.666739 6.636696 47 H 6.653716 7.874105 3.488541 10.588902 7.729315 48 H 6.076821 6.861579 4.187163 11.345818 6.940306 11 12 13 14 15 11 C 0.000000 12 C 2.523339 0.000000 13 C 3.343341 1.553612 0.000000 14 C 4.761077 2.549642 1.563922 0.000000 15 C 5.837707 3.921434 2.560058 1.535508 0.000000 16 C 5.441782 2.968043 2.521576 1.506451 2.487550 17 C 7.221253 4.776479 4.811815 3.917105 4.683429 18 C 6.663157 4.354559 4.257586 3.669421 4.361107 19 C 10.315332 8.889749 8.891242 8.911387 9.281563 20 C 7.362893 5.316701 5.262446 4.932172 5.497589 21 C 8.339763 6.342611 6.496678 6.139334 6.788285 22 C 9.207343 7.412832 7.558246 7.335765 7.904354 23 C 9.201331 7.601100 7.589396 7.529594 7.946363 24 C 8.325170 6.771286 6.567597 6.589484 6.884269 25 C 7.362080 5.585215 5.319106 5.229686 5.573018 26 C 3.218343 2.512296 1.526227 2.537962 3.003810 27 C 3.600308 3.567418 2.532863 3.628873 3.681973 28 C 4.234677 4.702307 3.806348 4.778801 4.685178 29 C 4.542559 5.063765 4.350695 5.133510 5.126896 30 C 4.240343 4.382986 3.849028 4.427656 4.660308 31 C 3.582961 3.107665 2.563062 3.125148 3.626333 32 H 3.131152 4.459871 5.200927 6.633303 7.613130 33 H 1.080501 2.856333 3.534153 4.814495 5.836269 34 H 4.356197 2.649687 1.924415 2.494258 3.084338 35 H 4.877919 2.750891 2.166499 1.092247 2.154858 36 H 8.146464 5.735044 5.870981 4.953715 5.682951 37 H 8.586153 6.496793 6.788406 6.305922 7.067014 38 H 10.040154 8.268440 8.516571 8.265854 8.884291 39 H 8.571040 7.230562 6.909911 7.064339 7.222709 40 H 6.820711 5.113076 4.611315 4.606865 4.795986 41 H 3.901202 3.806726 2.724625 3.870663 3.832569 42 H 5.366341 6.108318 5.433536 6.185277 6.094937 43 H 4.898292 5.065939 4.698264 5.102209 5.373632 44 H 2.737862 1.090471 2.189995 2.810320 4.228608 45 H 3.309944 1.090368 2.180618 2.759949 4.196959 46 H 6.016492 4.218968 2.780214 2.168967 1.091976 47 H 6.795737 4.716199 3.511136 2.172067 1.092418 48 H 5.800527 4.242683 2.824612 2.173870 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431562 0.000000 18 C 2.226658 1.365992 0.000000 19 C 7.735828 6.614560 5.703134 0.000000 20 C 3.596636 2.537716 1.474782 4.228436 0.000000 21 C 4.717844 3.034105 2.503674 3.719932 1.400116 22 C 5.973653 4.411284 3.775645 2.453723 2.420906 23 C 6.316979 5.203378 4.267373 1.435769 2.792667 24 C 5.537961 4.940084 3.764882 2.454342 2.420872 25 C 4.155073 3.757585 2.486901 3.720883 1.399666 26 C 3.866733 6.243983 5.750145 10.263169 6.751748 27 C 4.882519 7.242588 6.557870 10.505610 7.368163 28 C 6.138233 8.536141 7.911856 11.842160 8.749814 29 C 6.585512 8.991409 8.552829 12.885789 9.541886 30 C 5.873838 8.213360 7.955776 12.697788 9.081042 31 C 4.527392 6.847660 6.598375 11.453945 7.747895 32 H 6.802492 8.007851 7.101209 8.864789 7.175096 33 H 5.699482 7.614370 7.192203 11.223410 8.044123 34 H 2.460503 4.203590 3.183336 7.075490 3.778239 35 H 2.119921 4.266491 4.328761 9.791027 5.698877 36 H 3.490000 1.079742 2.208575 6.611869 2.940006 37 H 4.824416 2.751765 2.729253 4.584955 2.160947 38 H 6.860859 5.076706 4.649026 2.674679 3.403849 39 H 6.179147 5.876866 4.633562 2.675784 3.403880 40 H 3.776810 4.024390 2.686344 4.594384 2.150602 41 H 4.904593 7.145987 6.287249 9.749078 6.910733 42 H 7.650779 10.059189 9.630745 13.904854 10.613939 43 H 6.517098 8.771479 8.654396 13.588292 9.854601 44 H 3.359601 5.100676 4.953422 9.787500 6.059953 45 H 2.577009 3.930779 3.506897 8.028478 4.420629 46 H 2.772077 4.806607 4.205227 8.596731 5.107017 47 H 2.697524 4.499443 4.417345 9.471833 5.613335 48 H 3.440279 5.715737 5.413892 10.254767 6.541105 21 22 23 24 25 21 C 0.000000 22 C 1.385590 0.000000 23 C 2.407698 1.399502 0.000000 24 C 2.788488 2.425858 1.398915 0.000000 25 C 2.413837 2.788720 2.407839 1.386193 0.000000 26 C 8.011107 9.047731 9.001559 7.905000 6.701761 27 C 8.686139 9.588881 9.343814 8.134678 7.058101 28 C 10.069306 10.972375 10.704838 9.475809 8.423544 29 C 10.823627 11.826276 11.685775 10.512536 9.378965 30 C 10.297400 11.400285 11.422289 10.343331 9.120463 31 C 8.940529 10.067607 10.149481 9.120961 7.865807 32 H 7.941129 8.370976 8.084648 7.326215 6.840583 33 H 9.049691 10.004580 10.057125 9.163230 8.117089 34 H 5.100209 5.985318 5.822015 4.708919 3.526705 35 H 6.794187 8.062211 8.386192 7.533999 6.161401 36 H 2.940579 4.260607 5.272728 5.282477 4.282647 37 H 1.084449 2.133407 3.385701 3.872693 3.401468 38 H 2.147137 1.083889 2.156953 3.407496 3.872582 39 H 3.872467 3.407631 2.156399 1.083987 2.147777 40 H 3.395108 3.872252 3.390967 2.142658 1.083547 41 H 8.247526 9.035472 8.658439 7.396367 6.421455 42 H 11.901713 12.893320 12.724941 11.532146 10.420449 43 H 11.023674 12.178685 12.284229 11.251903 9.996436 44 H 7.002998 8.153748 8.468908 7.711230 6.486700 45 H 5.345734 6.432062 6.722493 6.015740 4.841445 46 H 6.464258 7.452136 7.324712 6.166576 4.934994 47 H 6.815789 7.974161 8.120320 7.150512 5.834368 48 H 7.845748 8.948611 8.942373 7.829963 6.547424 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381062 1.390394 0.000000 31 C 1.394832 2.378993 2.720760 2.393896 1.384245 32 H 5.568941 5.505343 6.288316 7.057312 7.108143 33 H 3.042822 3.526978 3.902425 3.891521 3.447465 34 H 3.197042 3.608761 4.993264 5.876851 5.635310 35 H 2.757508 4.038991 4.997599 5.054366 4.098448 36 H 7.297620 8.317778 9.606212 10.030985 9.208410 37 H 8.311668 9.127159 10.495750 11.135606 10.485137 38 H 10.020848 10.606839 11.991191 12.814859 12.343058 39 H 8.130131 8.175334 9.463743 10.593564 10.566034 40 H 5.893360 6.134656 7.478887 8.483786 8.316619 41 H 2.145781 1.081630 2.146199 3.402922 3.867553 42 H 3.907851 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377688 2.162441 1.083413 44 H 2.749415 3.989046 4.924033 4.982586 4.054366 45 H 3.461296 4.470144 5.690893 6.121116 5.429567 46 H 3.331725 3.677244 4.770216 5.476302 5.249051 47 H 4.010766 4.742713 5.666992 5.990992 5.427518 48 H 2.668999 3.205151 3.956618 4.271834 3.877593 31 32 33 34 35 31 C 0.000000 32 H 6.412041 0.000000 33 H 2.987295 4.162027 0.000000 34 H 4.435291 5.003636 4.922417 0.000000 35 H 2.822923 7.125242 4.725528 3.495849 0.000000 36 H 7.845176 8.821484 8.545098 5.243601 5.211522 37 H 9.106373 8.407416 9.229928 5.633134 6.807758 38 H 10.995798 9.122877 10.841602 7.007517 8.929731 39 H 9.419927 7.365217 9.435427 4.992031 8.071170 40 H 7.119708 6.479799 7.535840 2.745714 5.621683 41 H 3.366898 5.162912 4.105115 3.168302 4.521540 42 H 3.386792 7.817864 4.653760 6.930129 6.061828 43 H 2.135446 7.901376 3.969464 6.556943 4.571135 44 H 2.817795 5.160140 2.702974 3.630768 2.565750 45 H 4.112297 4.600706 3.799641 2.536237 3.067819 46 H 4.259313 7.383354 6.171867 2.656066 3.061277 47 H 4.434496 8.582480 6.759691 3.898280 2.513938 48 H 3.078530 7.835351 5.638844 3.749859 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.331643 0.000000 38 H 4.724977 2.457799 0.000000 39 H 6.293579 4.956634 4.302225 0.000000 40 H 4.749701 4.297548 4.956121 2.472543 0.000000 41 H 8.221809 8.799998 10.075747 7.334287 5.452772 42 H 11.094840 12.218669 13.886404 11.572523 9.505734 43 H 9.717362 11.127574 13.089572 11.527221 9.234560 44 H 5.991496 7.011400 8.953249 8.231972 6.063238 45 H 4.837013 5.456457 7.247546 6.586680 4.544398 46 H 5.817175 6.900414 8.478502 6.389354 4.049856 47 H 5.390835 7.003856 8.906737 7.563916 5.166977 48 H 6.713097 8.126334 9.938764 8.092351 5.706213 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950549 2.519191 0.000000 44 H 4.471768 5.979449 4.534237 0.000000 45 H 4.539699 7.176272 6.085340 1.772344 0.000000 46 H 3.516556 6.436366 6.083831 4.762095 4.409187 47 H 4.911239 6.910690 6.008432 4.910382 4.851268 48 H 3.562894 5.173263 4.576269 4.425061 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774331 1.771387 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320321 0.0729958 0.0654997 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2471967340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.2047456029 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000583 -0.000233 0.000352 Rot= 1.000000 0.000001 -0.000015 -0.000017 Ang= 0.00 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3630 3456. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3658 3550. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438287 A.U. after 11 cycles NFock= 11 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 0.000008411 0.000012675 0.000022858 2 9 0.000000731 0.000001954 0.000002188 3 9 -0.000002261 0.000000121 0.000000314 4 8 -0.000004170 -0.000004705 0.000003318 5 7 0.000010044 -0.000017734 -0.000016221 6 7 -0.000000786 0.000002387 0.000004607 7 7 -0.000000134 -0.000000350 0.000001139 8 7 0.000007895 0.000006758 0.000005003 9 7 -0.015242478 0.008881788 -0.013703902 10 6 0.000001099 -0.000000676 0.000000862 11 6 -0.000001994 0.000007937 0.000006090 12 6 0.000002604 0.000009649 0.000005846 13 6 -0.000000976 0.000018060 0.000003646 14 6 -0.000000034 0.000021682 0.000004093 15 6 0.000009459 -0.000001816 0.000002732 16 6 0.000007297 -0.000022988 -0.000002032 17 6 -0.000015286 -0.000014379 -0.000004380 18 6 0.000014813 0.000009746 -0.000001939 19 6 0.014945578 -0.008712560 0.013433531 20 6 -0.000035537 0.000008409 -0.000028668 21 6 0.000042858 0.000002563 0.000072298 22 6 -0.000186174 0.000077370 0.000088227 23 6 0.000341481 -0.000202146 0.000309604 24 6 0.000046712 0.000005846 -0.000219586 25 6 0.000054120 -0.000059573 0.000015398 26 6 -0.000009835 -0.000017610 -0.000007409 27 6 0.000006024 0.000011415 0.000004700 28 6 0.000001021 0.000001239 -0.000000084 29 6 -0.000001073 0.000000875 0.000000501 30 6 0.000001644 0.000003869 0.000001777 31 6 -0.000002786 -0.000003348 -0.000001244 32 1 0.000001802 -0.000002188 -0.000000728 33 1 0.000003089 -0.000003238 -0.000002601 34 1 0.000002497 0.000000316 -0.000006029 35 1 -0.000008278 -0.000010917 -0.000002807 36 1 -0.000002441 -0.000005779 -0.000000195 37 1 0.000008964 -0.000004928 0.000005598 38 1 0.000001313 0.000000271 -0.000007231 39 1 -0.000008794 -0.000003021 -0.000000363 40 1 0.000006182 -0.000003197 0.000005065 41 1 -0.000000734 -0.000000396 -0.000000747 42 1 -0.000000312 0.000001786 0.000000771 43 1 -0.000000598 0.000000760 0.000000709 44 1 -0.000000123 0.000000404 0.000003551 45 1 0.000003649 -0.000000642 0.000000640 46 1 -0.000001676 0.000000789 -0.000000261 47 1 -0.000001569 0.000001478 -0.000000144 48 1 -0.000001236 0.000002044 0.000001506 ------------------------------------------------------------------- Cartesian Forces: Max 0.015242478 RMS 0.002607586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022338610 RMS 0.001385766 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312162 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24703 -0.00002 0.00000 -0.00004 -0.00004 3.24699 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84017 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46164 -0.00001 0.00000 -0.00002 -0.00002 2.46162 R14 2.60713 -0.00001 0.00000 -0.00002 -0.00002 2.60712 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95538 0.00000 0.00000 0.00001 0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 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 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78693 -0.00003 0.00000 -0.00007 -0.00007 2.78686 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71224 R33 2.64584 0.00006 0.00000 0.00013 0.00013 2.64597 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61838 -0.00008 0.00000 -0.00017 -0.00017 2.61821 R36 2.04931 -0.00001 0.00000 -0.00001 -0.00001 2.04930 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64357 0.00016 0.00000 0.00035 0.00035 2.64391 R40 2.61952 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04761 0.00000 0.00000 -0.00001 -0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86186 0.00000 0.00000 0.00001 0.00001 1.86187 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25690 0.00000 0.00000 0.00000 0.00000 2.25690 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95815 -0.00001 0.00000 -0.00003 -0.00003 1.95812 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91430 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92946 A23 1.86903 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91528 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92699 0.00001 0.00000 0.00001 0.00001 1.92700 A29 1.88469 0.00000 0.00000 0.00000 0.00000 1.88469 A30 1.91490 0.00000 0.00000 -0.00001 -0.00001 1.91490 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14503 -0.00001 0.00000 -0.00001 -0.00001 2.14501 A41 2.15348 0.00000 0.00000 0.00001 0.00001 2.15349 A42 1.92609 -0.00001 0.00000 -0.00002 -0.00002 1.92607 A43 2.10992 0.00000 0.00000 0.00001 0.00001 2.10993 A44 2.24696 0.00000 0.00000 0.00001 0.00001 2.24697 A45 1.99278 0.00002 0.00000 0.00004 0.00004 1.99281 A46 2.08175 -0.00001 0.00000 -0.00001 -0.00001 2.08174 A47 2.20861 -0.00001 0.00000 -0.00002 -0.00002 2.20859 A48 2.11358 -0.00002 0.00000 -0.00005 -0.00005 2.11353 A49 2.09060 -0.00002 0.00000 -0.00005 -0.00005 2.09055 A50 2.07900 0.00005 0.00000 0.00011 0.00011 2.07911 A51 2.10653 0.00001 0.00000 0.00001 0.00001 2.10654 A52 2.10010 0.00001 0.00000 0.00001 0.00001 2.10012 A53 2.07640 -0.00001 0.00000 -0.00003 -0.00003 2.07638 A54 2.08828 -0.00005 0.00000 -0.00011 -0.00011 2.08817 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09520 0.00002 0.00000 0.00006 0.00006 2.09526 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09350 -0.00002 0.00000 -0.00003 -0.00003 2.09346 A59 2.09777 0.00004 0.00000 0.00008 0.00008 2.09785 A60 2.08846 -0.00005 0.00000 -0.00011 -0.00011 2.08835 A61 2.09503 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10628 0.00001 0.00000 0.00001 0.00001 2.10630 A64 2.08503 0.00001 0.00000 0.00001 0.00001 2.08505 A65 2.09185 -0.00001 0.00000 -0.00002 -0.00002 2.09182 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14106 -0.00001 0.00000 -0.00002 -0.00002 3.14104 A85 3.14234 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12721 0.00001 0.00000 0.00001 0.00001 3.12722 D3 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D4 -3.11315 0.00000 0.00000 0.00001 0.00001 -3.11314 D5 1.25112 0.00000 0.00000 0.00000 0.00000 1.25112 D6 -0.86316 0.00000 0.00000 0.00000 0.00000 -0.86317 D7 -2.96352 0.00000 0.00000 0.00000 0.00000 -2.96352 D8 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D9 3.08538 0.00000 0.00000 0.00001 0.00001 3.08539 D10 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D11 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14145 D12 -3.07993 0.00000 0.00000 -0.00001 -0.00001 -3.07994 D13 0.06853 -0.00001 0.00000 -0.00001 -0.00001 0.06851 D14 -1.58848 0.00000 0.00000 -0.00001 -0.00001 -1.58849 D15 2.55299 0.00000 0.00000 -0.00001 -0.00001 2.55298 D16 0.50876 0.00000 0.00000 -0.00001 -0.00001 0.50875 D17 1.47796 0.00000 0.00000 0.00000 0.00000 1.47797 D18 -0.66376 0.00000 0.00000 0.00000 0.00000 -0.66375 D19 -2.70798 0.00000 0.00000 0.00000 0.00000 -2.70798 D20 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D21 3.13197 0.00000 0.00000 0.00000 0.00000 3.13197 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D24 0.00465 0.00000 0.00000 0.00000 0.00000 0.00465 D25 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D26 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D27 -3.13528 -0.00001 0.00000 -0.00001 -0.00001 -3.13530 D28 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D29 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D30 0.94554 0.00000 0.00000 0.00000 0.00000 0.94553 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09879 0.00000 0.00000 0.00000 0.00000 -1.09879 D33 3.07081 0.00000 0.00000 0.00000 0.00000 3.07081 D34 -1.08957 0.00000 0.00000 0.00001 0.00001 -1.08957 D35 1.02649 0.00000 0.00000 0.00000 0.00000 1.02649 D36 -1.11711 0.00000 0.00000 0.00000 0.00000 -1.11712 D37 1.00569 0.00000 0.00000 0.00001 0.00001 1.00569 D38 3.12175 0.00000 0.00000 0.00000 0.00000 3.12175 D39 -1.03992 0.00000 0.00000 0.00000 0.00000 -1.03992 D40 1.09199 0.00000 0.00000 0.00000 0.00000 1.09199 D41 -3.12832 0.00000 0.00000 0.00000 0.00000 -3.12832 D42 3.12957 0.00000 0.00000 0.00000 0.00000 3.12957 D43 -1.02171 0.00000 0.00000 0.00000 0.00000 -1.02171 D44 1.04117 0.00000 0.00000 0.00000 0.00000 1.04117 D45 1.02521 0.00000 0.00000 0.00000 0.00000 1.02522 D46 -3.12606 0.00000 0.00000 0.00000 0.00000 -3.12606 D47 -1.06319 0.00000 0.00000 0.00000 0.00000 -1.06318 D48 -0.02923 -0.00001 0.00000 -0.00002 -0.00002 -0.02925 D49 -3.13864 0.00000 0.00000 -0.00001 -0.00001 -3.13865 D50 2.04346 -0.00001 0.00000 -0.00002 -0.00002 2.04344 D51 -1.06595 0.00000 0.00000 -0.00001 -0.00001 -1.06596 D52 -2.13096 -0.00001 0.00000 -0.00002 -0.00002 -2.13098 D53 1.04281 0.00000 0.00000 -0.00001 -0.00001 1.04280 D54 1.00563 0.00000 0.00000 0.00000 0.00000 1.00563 D55 3.10247 0.00000 0.00000 0.00000 0.00000 3.10248 D56 -1.08953 0.00000 0.00000 0.00000 0.00000 -1.08953 D57 -1.13325 0.00000 0.00000 -0.00001 -0.00001 -1.13325 D58 0.96359 0.00000 0.00000 0.00000 0.00000 0.96359 D59 3.05477 0.00000 0.00000 0.00000 0.00000 3.05477 D60 3.08338 0.00000 0.00000 0.00000 0.00000 3.08338 D61 -1.10296 0.00000 0.00000 0.00000 0.00000 -1.10296 D62 0.98822 0.00000 0.00000 0.00000 0.00000 0.98822 D63 2.37318 -0.00002 0.00000 -0.00004 -0.00004 2.37314 D64 -0.78447 -0.00001 0.00000 -0.00002 -0.00002 -0.78449 D65 -1.76118 -0.00002 0.00000 -0.00004 -0.00004 -1.76122 D66 1.36436 -0.00001 0.00000 -0.00003 -0.00003 1.36434 D67 0.31336 -0.00002 0.00000 -0.00004 -0.00004 0.31331 D68 -2.84429 -0.00001 0.00000 -0.00003 -0.00003 -2.84431 D69 -0.01445 0.00000 0.00000 0.00000 0.00000 -0.01445 D70 3.13770 0.00000 0.00000 0.00000 0.00000 3.13771 D71 3.10460 0.00000 0.00000 -0.00001 -0.00001 3.10459 D72 -0.02643 0.00000 0.00000 -0.00001 -0.00001 -0.02643 D73 2.84026 -0.00003 0.00000 -0.00007 -0.00007 2.84019 D74 -0.29948 -0.00003 0.00000 -0.00007 -0.00007 -0.29956 D75 -0.31238 -0.00003 0.00000 -0.00007 -0.00007 -0.31245 D76 2.83106 -0.00003 0.00000 -0.00007 -0.00007 2.83099 D77 3.13204 0.00000 0.00000 0.00000 0.00000 3.13204 D78 -0.02845 0.00000 0.00000 0.00000 0.00000 -0.02846 D79 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11130 0.00000 0.00000 0.00000 0.00000 3.11130 D81 -3.13560 0.00000 0.00000 0.00000 0.00000 -3.13560 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D84 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D85 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D86 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D87 -3.11582 0.00000 0.00000 0.00000 0.00000 -3.11582 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13860 0.00000 0.00000 0.00000 0.00000 3.13861 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00659 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D94 0.00229 0.00000 0.00000 0.00000 0.00000 0.00229 D95 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13524 D99 3.13874 0.00000 0.00000 -0.00001 -0.00001 3.13873 D100 0.00352 0.00000 0.00000 0.00000 0.00000 0.00351 D101 -3.10950 0.00000 0.00000 0.00001 0.00001 -3.10949 D102 0.02610 0.00000 0.00000 0.00001 0.00001 0.02611 D103 0.00165 0.00000 0.00000 0.00000 0.00000 0.00164 D104 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D105 -0.02276 0.00000 0.00000 -0.00001 -0.00001 -0.02277 D106 3.10831 0.00000 0.00000 -0.00001 -0.00001 3.10830 D107 -3.13313 0.00000 0.00000 0.00000 0.00000 -3.13312 D108 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D112 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D113 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14024 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D121 3.13219 0.00000 0.00000 0.00000 0.00000 3.13218 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00846 0.00000 0.00000 0.00000 0.00000 -0.00846 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.022339 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032973 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.408867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993794 7.922465 6.673837 2 9 0 -2.011049 10.813716 2.838670 3 9 0 2.401633 9.473367 -0.008150 4 8 0 1.072445 8.392326 4.463366 5 7 0 1.121777 11.162750 5.087404 6 7 0 2.148993 10.897233 5.925769 7 7 0 2.715756 12.532574 4.470059 8 7 0 -0.510390 7.359698 6.486118 9 7 0 3.778841 4.297897 11.973436 10 6 0 3.075906 11.743274 5.516679 11 6 0 1.480236 12.132841 4.228068 12 6 0 -0.103158 10.394465 5.143572 13 6 0 -0.065051 9.168285 4.190292 14 6 0 -1.365514 8.318490 4.370601 15 6 0 -1.374721 7.103549 3.431654 16 6 0 -1.498368 7.858036 5.798792 17 6 0 -2.209769 7.232512 8.038240 18 6 0 -0.890508 7.007418 7.764703 19 6 0 2.999253 4.752544 11.272385 20 6 0 0.110681 6.431922 8.681924 21 6 0 -0.112985 6.391684 10.063544 22 6 0 0.828435 5.838875 10.916621 23 6 0 2.019289 5.322917 10.392444 24 6 0 2.258564 5.365855 9.014625 25 6 0 1.307701 5.917476 8.170312 26 6 0 0.058585 9.653413 2.748512 27 6 0 1.182463 9.327133 1.991684 28 6 0 1.305367 9.802873 0.696364 29 6 0 0.343886 10.604697 0.103972 30 6 0 -0.783040 10.936500 0.847705 31 6 0 -0.904191 10.459830 2.141630 32 1 0 4.044041 11.797311 5.993978 33 1 0 0.818485 12.511958 3.462667 34 1 0 0.912832 7.953511 5.317881 35 1 0 -2.220460 8.956306 4.135531 36 1 0 -2.758567 7.017347 8.942879 37 1 0 -1.020987 6.810050 10.483679 38 1 0 0.649776 5.813111 11.985366 39 1 0 3.182324 4.966803 8.611594 40 1 0 1.487096 5.947039 7.102133 41 1 0 1.956856 8.707345 2.423082 42 1 0 0.474980 10.959485 -0.911006 43 1 0 -1.567165 11.560595 0.436077 44 1 0 -0.942003 11.046304 4.897458 45 1 0 -0.211720 10.058915 6.175330 46 1 0 -0.494221 6.483138 3.611159 47 1 0 -2.270258 6.500765 3.599110 48 1 0 -1.367648 7.426410 2.388207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902410 0.000000 3 F 8.727250 5.419657 0.000000 4 O 4.652016 4.243902 4.788512 0.000000 5 N 5.473038 3.872108 5.518761 2.840266 0.000000 6 N 5.988080 5.181033 6.107587 3.093887 1.352231 7 N 7.662160 5.287587 5.432474 4.454455 2.190502 8 N 2.553280 5.242718 7.424487 2.768251 4.368476 9 N 9.332300 12.626268 13.124046 8.971626 10.079863 10 C 7.264905 5.823480 6.010895 4.043783 2.083244 11 C 6.612564 3.982410 5.085993 3.770028 1.344629 12 C 4.099789 3.021323 5.801952 2.419357 1.447025 13 C 4.037028 2.884655 4.878989 1.403774 2.488225 14 C 2.848338 2.998280 5.890552 2.440840 3.845808 15 C 3.715343 3.810759 5.631087 2.951948 5.044911 16 C 1.733827 4.214405 7.179128 2.945829 4.276958 17 C 1.718233 6.316648 9.541010 4.989772 5.937458 18 C 2.539903 6.325292 8.794109 4.082889 5.337042 19 C 8.192170 11.531196 12.243112 7.957596 9.103277 20 C 3.986464 7.605621 9.487689 4.750200 6.026909 21 C 4.704515 8.680773 10.828624 6.063811 7.003548 22 C 6.078815 9.902777 11.620461 6.944361 7.899967 23 C 6.761411 10.171135 11.204676 6.743274 7.940569 24 C 6.293076 9.276379 9.914767 5.592885 7.093614 25 C 4.976171 7.963270 8.984892 4.463370 6.087019 26 C 5.265109 2.374408 3.622358 2.357748 2.979747 27 C 6.429368 3.622959 2.346721 2.644840 3.599535 28 C 7.599270 4.075523 1.344141 4.029168 4.600456 29 C 7.842041 3.614966 2.350915 4.942641 5.074557 30 C 6.922114 2.342439 3.607685 4.794648 4.653446 31 C 5.598711 1.355077 4.064867 3.684036 3.643655 32 H 8.062738 6.898372 6.642572 4.771486 3.124767 33 H 6.775583 3.358520 4.877086 4.247030 2.133569 34 H 4.135373 4.782921 5.735250 0.973771 3.224282 35 H 2.847784 2.275010 6.229061 3.356900 4.116431 36 H 2.454205 7.227211 10.619823 6.052542 6.863391 37 H 4.432192 8.686525 11.352800 6.567360 7.256530 38 H 6.777707 10.758628 12.661394 7.963133 8.742043 39 H 7.115847 9.720297 9.758001 5.778719 7.419942 40 H 4.915702 7.355180 7.989211 3.621388 5.603235 41 H 6.572206 4.511516 2.587567 2.245925 3.718196 42 H 8.876133 4.501295 2.595320 5.985912 6.036603 43 H 7.360769 2.554861 4.506132 5.764072 5.387349 44 H 4.138083 2.331430 6.141582 3.360065 2.075771 45 H 3.543002 3.865308 6.738539 2.712456 2.044566 46 H 4.207081 4.653108 5.516053 2.612604 5.166190 47 H 3.463912 4.387141 6.608726 3.936826 5.954412 48 H 4.610537 3.477171 4.913251 3.345644 5.238620 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460993 6.421149 0.000000 9 N 9.098456 11.191100 7.608073 0.000000 10 C 1.319965 1.359454 5.746048 9.880155 0.000000 11 C 2.203668 1.320929 5.643074 11.254361 2.087688 12 C 2.436553 3.601583 3.343364 9.944098 3.473462 13 C 3.301989 4.373739 2.956371 9.953567 4.272643 14 C 4.628198 5.867296 2.475062 10.021609 5.724408 15 C 5.747104 6.876379 3.184718 10.363055 6.758880 16 C 4.749324 6.432393 1.302635 8.868469 6.008215 17 C 6.073839 8.067427 2.305026 7.743460 7.392131 18 C 5.267913 7.374766 1.379627 6.845272 6.573765 19 C 8.189410 10.338320 6.482530 1.142774 9.055624 20 C 5.629396 7.857746 2.463343 5.370615 6.857244 21 C 6.522093 8.774929 3.727326 4.814347 7.712491 22 C 7.227687 9.482919 4.871828 3.492330 8.310982 23 C 7.144298 9.356220 5.080072 2.578027 8.130836 24 C 6.336338 8.498469 4.246865 3.493757 7.319505 25 C 5.526637 7.709345 2.867398 4.815944 6.641403 26 C 4.001482 4.279468 4.422054 11.296949 4.597227 27 C 4.344700 4.332225 5.190038 11.474744 4.674232 28 C 5.408882 4.866337 6.541202 12.790433 5.489572 29 C 6.102238 5.329652 7.210520 13.872952 6.169091 30 C 5.863880 5.283035 6.682781 13.735490 6.110782 31 C 4.881901 4.777223 5.351680 12.512578 5.373951 32 H 2.099047 2.151112 6.377888 9.595074 1.080750 33 H 3.231789 2.148232 6.119881 12.192936 3.147346 34 H 3.250095 4.993711 1.934672 8.116276 4.368147 35 H 5.105318 6.104738 3.316438 10.914447 6.142170 36 H 6.945547 8.966162 3.347713 7.701778 8.253140 37 H 6.894082 9.103524 4.067347 5.618597 8.111246 38 H 8.050755 10.290739 5.829206 3.476645 9.104771 39 H 6.591770 8.637759 4.886690 3.479259 7.450529 40 H 5.130922 7.197686 2.522901 5.630396 6.215652 41 H 4.135377 4.404363 4.940822 10.675773 4.476548 42 H 7.039012 6.037511 8.285340 14.876192 6.978128 43 H 6.662327 5.963318 7.440921 14.643675 6.885056 44 H 3.260966 3.971255 4.037473 10.858030 4.124657 45 H 2.517543 4.194884 2.733417 9.095710 3.752248 46 H 5.641652 6.901980 3.005663 9.641681 6.636705 47 H 6.653724 7.874109 3.488512 10.562838 7.729323 48 H 6.076818 6.861574 4.187149 11.320360 6.940304 11 12 13 14 15 11 C 0.000000 12 C 2.523338 0.000000 13 C 3.343342 1.553613 0.000000 14 C 4.761080 2.549648 1.563926 0.000000 15 C 5.837708 3.921437 2.560059 1.535508 0.000000 16 C 5.441803 2.968063 2.521591 1.506452 2.487545 17 C 7.221273 4.776491 4.811833 3.917103 4.683436 18 C 6.663196 4.354577 4.257597 3.669396 4.361079 19 C 10.314969 8.889239 8.890712 8.910768 9.280944 20 C 7.362947 5.316710 5.262444 4.932119 5.497530 21 C 8.339785 6.342592 6.496683 6.139300 6.788276 22 C 9.207366 7.412783 7.558226 7.335685 7.904304 23 C 9.201368 7.601055 7.589335 7.529471 7.946228 24 C 8.325204 6.771241 6.567484 6.589306 6.884032 25 C 7.362188 5.585258 5.319094 5.229603 5.572884 26 C 3.218345 2.512296 1.526226 2.537961 3.003806 27 C 3.600289 3.567410 2.532864 3.628883 3.681987 28 C 4.234651 4.702295 3.806347 4.778809 4.685192 29 C 4.542542 5.063755 4.350692 5.133509 5.126901 30 C 4.240342 4.382980 3.849024 4.427646 4.660300 31 C 3.582971 3.107665 2.563057 3.125135 3.626318 32 H 3.131152 4.459868 5.200932 6.633312 7.613139 33 H 1.080501 2.856334 3.534151 4.814496 5.836266 34 H 4.356195 2.649693 1.924418 2.494275 3.084345 35 H 4.877919 2.750894 2.166500 1.092246 2.154861 36 H 8.146483 5.735056 5.871001 4.953716 5.682963 37 H 8.586086 6.496705 6.788357 6.305855 7.066988 38 H 10.040136 8.268365 8.516533 8.265770 8.884244 39 H 8.571144 7.230566 6.909834 7.064181 7.222473 40 H 6.820883 5.113166 4.611334 4.606780 4.795823 41 H 3.901175 3.806717 2.724629 3.870682 3.832595 42 H 5.366320 6.108306 5.433532 6.185277 6.094943 43 H 4.898298 5.065934 4.698258 5.102195 5.373618 44 H 2.737862 1.090471 2.189996 2.810322 4.228610 45 H 3.309941 1.090368 2.180621 2.759958 4.196965 46 H 6.016494 4.218970 2.780215 2.168967 1.091976 47 H 6.795739 4.716205 3.511139 2.172069 1.092418 48 H 5.800519 4.242679 2.824606 2.173867 1.092278 16 17 18 19 20 16 C 0.000000 17 C 2.431563 0.000000 18 C 2.226623 1.365994 0.000000 19 C 7.735172 6.613913 5.702502 0.000000 20 C 3.596566 2.537669 1.474744 4.227842 0.000000 21 C 4.717794 3.034032 2.503666 3.719422 1.400185 22 C 5.973541 4.411120 3.775559 2.453393 2.420898 23 C 6.316832 5.203245 4.267257 1.435253 2.792589 24 C 5.537787 4.940013 3.764796 2.454027 2.420865 25 C 4.154985 3.757574 2.486889 3.720386 1.399736 26 C 3.866741 6.243990 5.750151 10.262673 6.751747 27 C 4.882537 7.242618 6.557899 10.505189 7.368193 28 C 6.138248 8.536163 7.911880 11.841760 8.749842 29 C 6.585516 8.991407 8.552832 12.885345 9.541891 30 C 5.873832 8.213336 7.955759 12.697283 9.081021 31 C 4.527385 6.847637 6.598355 11.453413 7.747867 32 H 6.802520 8.007904 7.101290 8.864643 7.175218 33 H 5.699498 7.614377 7.192227 11.223010 8.044157 34 H 2.460544 4.203669 3.183405 7.074989 3.778289 35 H 2.119919 4.266465 4.328721 9.790389 5.698809 36 H 3.490007 1.079744 2.208584 6.611235 2.939967 37 H 4.824347 2.751699 2.729250 4.584509 2.161012 38 H 6.860753 5.076563 4.648961 2.674545 3.403862 39 H 6.178993 5.876805 4.633497 2.675674 3.403897 40 H 3.776718 4.024369 2.686337 4.593957 2.150668 41 H 4.904622 7.146041 6.287301 9.748703 6.910790 42 H 7.650783 10.059185 9.630748 13.904426 10.613946 43 H 6.517085 8.771438 8.654366 13.587763 9.854565 44 H 3.359613 5.100662 4.953417 9.786960 6.059937 45 H 2.577036 3.930800 3.506921 8.027944 4.420637 46 H 2.772074 4.806633 4.205216 8.596145 5.106975 47 H 2.697517 4.499443 4.417303 9.471176 5.613253 48 H 3.440273 5.715736 5.413864 10.254170 6.541050 21 22 23 24 25 21 C 0.000000 22 C 1.385499 0.000000 23 C 2.407702 1.399682 0.000000 24 C 2.788691 2.426233 1.399099 0.000000 25 C 2.414032 2.788923 2.407847 1.386106 0.000000 26 C 8.011117 9.047727 9.001513 7.904887 6.701748 27 C 8.686194 9.588940 9.343810 8.134582 7.058108 28 C 10.069359 10.972438 10.704842 9.475715 8.423550 29 C 10.823644 11.826294 11.685753 10.512430 9.378956 30 C 10.297379 11.400250 11.422232 10.343212 9.120437 31 C 8.940500 10.067556 10.149410 9.120837 7.865777 32 H 7.941223 8.371110 8.084794 7.326381 6.840792 33 H 9.049694 10.004577 10.057139 9.163234 8.117170 34 H 5.100287 5.985374 5.821981 4.708809 3.526716 35 H 6.794121 8.062092 8.386057 7.533828 6.161321 36 H 2.940485 4.260403 5.272593 5.282441 4.282653 37 H 1.084441 2.133303 3.385730 3.872889 3.401639 38 H 2.147079 1.083881 2.157141 3.407864 3.872776 39 H 3.872661 3.407999 2.156593 1.083979 2.147724 40 H 3.395280 3.872448 3.391003 2.142560 1.083542 41 H 8.247617 9.035578 8.658463 7.396285 6.421482 42 H 11.901733 12.893344 12.724926 11.532043 10.420442 43 H 11.023629 12.178620 12.284157 11.251778 9.996401 44 H 7.002942 8.153654 8.468841 7.711173 6.486726 45 H 5.345703 6.431990 6.722434 6.015706 4.841499 46 H 6.464285 7.452132 7.324594 6.166328 4.934853 47 H 6.815763 7.974080 8.120155 7.150248 5.834201 48 H 7.845740 8.948570 8.942250 7.829733 6.547298 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442890 2.786028 2.381063 1.390394 0.000000 31 C 1.394831 2.378994 2.720760 2.393895 1.384245 32 H 5.568950 5.505339 6.288309 7.057312 7.108152 33 H 3.042819 3.526950 3.902387 3.891493 3.447459 34 H 3.197039 3.608756 4.993259 5.876847 5.635306 35 H 2.757503 4.038995 4.997599 5.054357 4.098432 36 H 7.297628 8.317809 9.606234 10.030981 9.208383 37 H 8.311617 9.127150 10.495734 11.135552 10.485046 38 H 10.020823 10.606874 11.991228 12.814850 12.342997 39 H 8.130055 8.175276 9.463688 10.593498 10.565953 40 H 5.893374 6.134698 7.478927 8.483805 8.316616 41 H 2.145782 1.081630 2.146199 3.402922 3.867553 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377688 2.162441 1.083413 44 H 2.749417 3.989038 4.924021 4.982574 4.054359 45 H 3.461297 4.470139 5.690885 6.121108 5.429562 46 H 3.331726 3.677265 4.770239 5.476315 5.249050 47 H 4.010762 4.742727 5.667004 5.990992 5.427503 48 H 2.668988 3.205159 3.956629 4.271835 3.877582 31 32 33 34 35 31 C 0.000000 32 H 6.412054 0.000000 33 H 2.987303 4.162027 0.000000 34 H 4.435287 5.003635 4.922413 0.000000 35 H 2.822904 7.125244 4.725526 3.495865 0.000000 36 H 7.845151 8.821539 8.545103 5.243681 5.211499 37 H 9.106278 8.407418 9.229843 5.633172 6.807652 38 H 10.995724 9.122960 10.841560 7.007558 8.929605 39 H 9.419840 7.365480 9.435494 4.991950 8.071020 40 H 7.119700 6.480097 7.535975 2.745772 5.621601 41 H 3.366898 5.162899 4.105082 3.168298 4.521552 42 H 3.386791 7.817861 4.653727 6.930124 6.061820 43 H 2.135446 7.901388 3.969467 6.556939 4.571113 44 H 2.817795 5.160136 2.702977 3.630776 2.565750 45 H 4.112296 4.600696 3.799642 2.536249 3.067827 46 H 4.259304 7.383365 6.171865 2.656068 3.061279 47 H 4.434476 8.582491 6.759688 3.898295 2.513943 48 H 3.078511 7.835351 5.638832 3.749855 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.331570 0.000000 38 H 4.724798 2.457723 0.000000 39 H 6.293542 4.956822 4.302601 0.000000 40 H 4.749691 4.297688 4.956310 2.472475 0.000000 41 H 8.221865 8.800028 10.075829 7.334243 5.452842 42 H 11.094834 12.218615 13.886401 11.572461 9.505755 43 H 9.717316 11.127456 13.089480 11.527134 9.234545 44 H 5.991480 7.011272 8.953128 8.231962 6.063300 45 H 4.837034 5.456364 7.247451 6.586693 4.544498 46 H 5.817206 6.900426 8.478503 6.389101 4.049682 47 H 5.390842 7.003829 8.906669 7.563642 5.166767 48 H 6.713101 8.126299 9.938722 8.092124 5.706067 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950550 2.519191 0.000000 44 H 4.471761 5.979434 4.534231 0.000000 45 H 4.539694 7.176262 6.085335 1.772344 0.000000 46 H 3.516590 6.436381 6.083824 4.762096 4.409191 47 H 4.911265 6.910692 6.008410 4.910386 4.851280 48 H 3.562911 5.173268 4.576254 4.425059 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774330 1.771387 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321788 0.0730475 0.0655512 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1264792307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0840180315 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000501 0.000265 -0.000396 Rot= 1.000000 -0.000002 0.000016 0.000015 Ang= 0.00 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3598 3431. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3665 3553. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390335 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000681 0.000037165 -0.000022824 2 9 0.000001297 0.000003483 0.000000011 3 9 0.000000781 -0.000000597 -0.000002025 4 8 0.000000451 0.000002397 -0.000006835 5 7 0.000012149 -0.000015289 -0.000016478 6 7 -0.000001690 0.000003829 0.000002829 7 7 0.000003334 0.000001264 0.000001273 8 7 -0.000004966 0.000022695 0.000003200 9 7 0.029604487 -0.017257242 0.026608513 10 6 0.000001270 0.000000196 -0.000000072 11 6 -0.000003186 0.000004712 0.000008273 12 6 -0.000000191 0.000006589 0.000006257 13 6 -0.000005810 0.000011610 0.000005334 14 6 0.000000687 0.000016867 0.000007754 15 6 0.000010708 0.000003856 -0.000000132 16 6 -0.000029367 -0.000008641 -0.000014351 17 6 0.000013218 -0.000025800 -0.000009248 18 6 -0.000022568 0.000008602 0.000011397 19 6 -0.029026499 0.016916598 -0.026092661 20 6 0.000061028 -0.000038740 0.000052812 21 6 -0.000045575 0.000072543 -0.000131050 22 6 0.000361969 -0.000159241 -0.000173797 23 6 -0.000665571 0.000387200 -0.000604693 24 6 -0.000086519 -0.000004954 0.000424484 25 6 -0.000141754 0.000034971 -0.000041715 26 6 -0.000007269 -0.000016463 -0.000004964 27 6 0.000005283 0.000012413 0.000003541 28 6 -0.000002355 0.000002115 0.000001424 29 6 0.000000073 0.000000560 -0.000000129 30 6 0.000000675 0.000004154 0.000001973 31 6 -0.000003052 -0.000003461 -0.000000708 32 1 0.000002007 -0.000002109 -0.000000748 33 1 0.000002872 -0.000003425 -0.000002574 34 1 -0.000007337 -0.000007919 0.000007679 35 1 -0.000007874 -0.000011196 -0.000004147 36 1 0.000003442 -0.000007124 -0.000003860 37 1 -0.000016335 0.000009879 -0.000012468 38 1 0.000000451 -0.000001862 0.000012592 39 1 0.000009915 -0.000009981 -0.000004658 40 1 -0.000014002 0.000007768 -0.000012637 41 1 -0.000001321 -0.000000518 0.000000039 42 1 -0.000000278 0.000001790 0.000000552 43 1 -0.000000625 0.000000845 0.000000580 44 1 0.000000022 0.000000634 0.000003576 45 1 0.000002768 -0.000003050 -0.000000566 46 1 -0.000001489 0.000000512 0.000000168 47 1 -0.000001739 0.000002158 0.000001130 48 1 -0.000000834 0.000000207 -0.000002052 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604487 RMS 0.005064298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043384926 RMS 0.002691354 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312144 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27644 R2 3.24699 0.00004 0.00000 0.00004 0.00004 3.24703 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84017 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46162 0.00002 0.00000 0.00002 0.00002 2.46164 R14 2.60712 0.00001 0.00000 0.00001 0.00001 2.60713 R15 2.15953 0.04338 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 -0.00001 0.00000 -0.00001 -0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 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 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78686 0.00006 0.00000 0.00007 0.00007 2.78693 R32 2.71224 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64597 -0.00012 0.00000 -0.00013 -0.00013 2.64583 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61821 0.00015 0.00000 0.00017 0.00017 2.61839 R36 2.04930 0.00001 0.00000 0.00002 0.00002 2.04931 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64391 -0.00030 0.00000 -0.00035 -0.00035 2.64357 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61952 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04760 0.00001 0.00000 0.00001 0.00001 2.04761 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86187 -0.00001 0.00000 -0.00001 -0.00001 1.86186 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25690 0.00000 0.00000 0.00000 0.00000 2.25690 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95812 0.00002 0.00000 0.00003 0.00003 1.95815 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89750 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91430 A22 1.92946 -0.00001 0.00000 -0.00001 -0.00001 1.92945 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A26 1.92729 0.00001 0.00000 0.00001 0.00001 1.92730 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94381 A28 1.92700 -0.00001 0.00000 -0.00002 -0.00002 1.92699 A29 1.88469 0.00001 0.00000 0.00001 0.00001 1.88470 A30 1.91490 0.00001 0.00000 0.00001 0.00001 1.91491 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14501 0.00001 0.00000 0.00002 0.00002 2.14503 A41 2.15349 -0.00001 0.00000 -0.00001 -0.00001 2.15348 A42 1.92607 0.00002 0.00000 0.00002 0.00002 1.92609 A43 2.10993 0.00000 0.00000 -0.00001 -0.00001 2.10993 A44 2.24697 -0.00001 0.00000 -0.00001 -0.00001 2.24696 A45 1.99281 -0.00003 0.00000 -0.00003 -0.00003 1.99278 A46 2.08174 0.00001 0.00000 0.00001 0.00001 2.08175 A47 2.20859 0.00002 0.00000 0.00002 0.00002 2.20861 A48 2.11353 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09055 0.00005 0.00000 0.00005 0.00005 2.09060 A50 2.07911 -0.00009 0.00000 -0.00010 -0.00010 2.07901 A51 2.10654 -0.00001 0.00000 -0.00001 -0.00001 2.10652 A52 2.10012 -0.00001 0.00000 -0.00002 -0.00002 2.10010 A53 2.07638 0.00003 0.00000 0.00003 0.00003 2.07641 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09526 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09346 0.00003 0.00000 0.00003 0.00003 2.09350 A59 2.09785 -0.00007 0.00000 -0.00008 -0.00008 2.09777 A60 2.08835 0.00009 0.00000 0.00011 0.00011 2.08846 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10630 -0.00001 0.00000 -0.00001 -0.00001 2.10628 A64 2.08505 -0.00001 0.00000 -0.00001 -0.00001 2.08503 A65 2.09182 0.00002 0.00000 0.00003 0.00003 2.09185 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14104 0.00002 0.00000 0.00002 0.00002 3.14106 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14234 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12722 0.00001 0.00000 0.00001 0.00001 3.12723 D3 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D4 -3.11314 0.00000 0.00000 0.00000 0.00000 -3.11314 D5 1.25112 0.00000 0.00000 0.00000 0.00000 1.25112 D6 -0.86317 0.00001 0.00000 0.00001 0.00001 -0.86316 D7 -2.96352 0.00000 0.00000 0.00000 0.00000 -2.96352 D8 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D9 3.08539 0.00000 0.00000 0.00000 0.00000 3.08540 D10 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D11 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D12 -3.07994 0.00000 0.00000 -0.00001 -0.00001 -3.07994 D13 0.06851 -0.00001 0.00000 -0.00001 -0.00001 0.06851 D14 -1.58849 0.00000 0.00000 0.00000 0.00000 -1.58849 D15 2.55298 0.00000 0.00000 -0.00001 -0.00001 2.55297 D16 0.50875 -0.00001 0.00000 -0.00001 -0.00001 0.50875 D17 1.47797 0.00000 0.00000 0.00000 0.00000 1.47797 D18 -0.66375 0.00000 0.00000 0.00000 0.00000 -0.66375 D19 -2.70798 0.00000 0.00000 0.00000 0.00000 -2.70798 D20 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D21 3.13197 0.00000 0.00000 0.00000 0.00000 3.13197 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D24 0.00465 0.00000 0.00000 0.00000 0.00000 0.00465 D25 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D26 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D27 -3.13530 -0.00001 0.00000 -0.00001 -0.00001 -3.13530 D28 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D29 -3.13638 0.00000 0.00000 0.00000 0.00000 -3.13638 D30 0.94553 0.00000 0.00000 0.00000 0.00000 0.94554 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09879 0.00000 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-1.06596 0.00000 0.00000 0.00000 0.00000 -1.06597 D52 -2.13098 -0.00001 0.00000 -0.00001 -0.00001 -2.13099 D53 1.04280 0.00000 0.00000 0.00000 0.00000 1.04280 D54 1.00563 0.00000 0.00000 -0.00001 -0.00001 1.00563 D55 3.10248 -0.00001 0.00000 -0.00001 -0.00001 3.10247 D56 -1.08953 -0.00001 0.00000 -0.00001 -0.00001 -1.08953 D57 -1.13325 0.00001 0.00000 0.00001 0.00001 -1.13325 D58 0.96359 0.00001 0.00000 0.00001 0.00001 0.96360 D59 3.05477 0.00001 0.00000 0.00001 0.00001 3.05478 D60 3.08338 0.00000 0.00000 0.00000 0.00000 3.08338 D61 -1.10296 0.00000 0.00000 0.00000 0.00000 -1.10296 D62 0.98822 0.00000 0.00000 0.00000 0.00000 0.98822 D63 2.37314 -0.00002 0.00000 -0.00002 -0.00002 2.37312 D64 -0.78449 -0.00001 0.00000 -0.00001 -0.00001 -0.78450 D65 -1.76122 -0.00002 0.00000 -0.00002 -0.00002 -1.76124 D66 1.36434 -0.00001 0.00000 -0.00001 -0.00001 1.36433 D67 0.31331 -0.00002 0.00000 -0.00002 -0.00002 0.31329 D68 -2.84431 -0.00001 0.00000 -0.00001 -0.00001 -2.84432 D69 -0.01445 0.00000 0.00000 0.00000 0.00000 -0.01445 D70 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13770 D71 3.10459 0.00000 0.00000 0.00000 0.00000 3.10459 D72 -0.02643 -0.00001 0.00000 -0.00001 -0.00001 -0.02644 D73 2.84019 -0.00004 0.00000 -0.00005 -0.00005 2.84014 D74 -0.29956 -0.00004 0.00000 -0.00004 -0.00004 -0.29960 D75 -0.31245 -0.00004 0.00000 -0.00004 -0.00004 -0.31250 D76 2.83099 -0.00003 0.00000 -0.00004 -0.00004 2.83095 D77 3.13204 0.00000 0.00000 0.00000 0.00000 3.13204 D78 -0.02846 0.00000 0.00000 0.00000 0.00000 -0.02845 D79 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11130 0.00000 0.00000 0.00000 0.00000 3.11130 D81 -3.13560 0.00000 0.00000 0.00000 0.00000 -3.13560 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D84 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D85 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D86 3.13911 0.00000 0.00000 0.00000 0.00000 3.13910 D87 -3.11582 0.00000 0.00000 0.00000 0.00000 -3.11582 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13861 -0.00001 0.00000 -0.00001 -0.00001 3.13860 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00659 D92 -3.13119 0.00000 0.00000 0.00000 0.00000 -3.13119 D93 3.14105 0.00001 0.00000 0.00001 0.00001 3.14106 D94 0.00229 0.00000 0.00000 0.00001 0.00001 0.00229 D95 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13524 0.00000 0.00000 0.00000 0.00000 -3.13525 D99 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D100 0.00351 0.00000 0.00000 0.00000 0.00000 0.00351 D101 -3.10949 0.00000 0.00000 0.00001 0.00001 -3.10948 D102 0.02611 0.00000 0.00000 0.00000 0.00000 0.02611 D103 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D104 3.13724 0.00000 0.00000 0.00000 0.00000 3.13723 D105 -0.02277 0.00000 0.00000 0.00000 0.00000 -0.02277 D106 3.10830 0.00000 0.00000 -0.00001 -0.00001 3.10829 D107 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D108 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D112 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D121 3.13218 0.00000 0.00000 0.00000 0.00000 3.13218 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00846 0.00000 0.00000 0.00000 0.00000 -0.00846 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032975 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.067843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994369 7.922945 6.673219 2 9 0 -2.011122 10.814090 2.838060 3 9 0 2.401780 9.473449 -0.008284 4 8 0 1.072041 8.392485 4.463085 5 7 0 1.121511 11.162912 5.087114 6 7 0 2.148626 10.897331 5.925583 7 7 0 2.715644 12.532627 4.469922 8 7 0 -0.510999 7.359994 6.485674 9 7 0 3.796290 4.287240 11.989849 10 6 0 3.075637 11.743309 5.516582 11 6 0 1.480121 12.132975 4.227812 12 6 0 -0.103484 10.394712 5.143167 13 6 0 -0.065371 9.168526 4.189896 14 6 0 -1.365904 8.318821 4.370085 15 6 0 -1.375106 7.103877 3.431143 16 6 0 -1.498904 7.858395 5.798270 17 6 0 -2.210456 7.232944 8.037691 18 6 0 -0.891194 7.007748 7.764253 19 6 0 2.998690 4.752439 11.272542 20 6 0 0.109936 6.432187 8.681557 21 6 0 -0.113706 6.392000 10.063111 22 6 0 0.827750 5.839094 10.916231 23 6 0 2.018441 5.323059 10.392236 24 6 0 2.257681 5.365934 9.014596 25 6 0 1.306890 5.917618 8.170102 26 6 0 0.058444 9.653645 2.748127 27 6 0 1.182382 9.327294 1.991419 28 6 0 1.305458 9.803026 0.696113 29 6 0 0.344095 10.604914 0.103618 30 6 0 -0.782890 10.936792 0.847230 31 6 0 -0.904213 10.460128 2.141142 32 1 0 4.043728 11.797283 5.993978 33 1 0 0.818471 12.512131 3.462342 34 1 0 0.912303 7.953682 5.317590 35 1 0 -2.220790 8.956689 4.134934 36 1 0 -2.759323 7.017827 8.942297 37 1 0 -1.021680 6.810461 10.483234 38 1 0 0.649067 5.813388 11.984981 39 1 0 3.181431 4.966776 8.611625 40 1 0 1.486362 5.947100 7.101927 41 1 0 1.956687 8.707455 2.422901 42 1 0 0.475322 10.959695 -0.911345 43 1 0 -1.566929 11.560938 0.435517 44 1 0 -0.942260 11.046608 4.896970 45 1 0 -0.212170 10.059171 6.174915 46 1 0 -0.494663 6.483410 3.610729 47 1 0 -2.270697 6.501153 3.598524 48 1 0 -1.367920 7.426730 2.387693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902442 0.000000 3 F 8.727254 5.419659 0.000000 4 O 4.651973 4.243910 4.788510 0.000000 5 N 5.472986 3.872120 5.518737 2.840268 0.000000 6 N 5.988015 5.181045 6.107562 3.093896 1.352231 7 N 7.662110 5.287595 5.432441 4.454465 2.190503 8 N 2.553275 5.242732 7.424450 2.768198 4.368437 9 N 9.359378 12.652314 13.145213 8.995930 10.103319 10 C 7.264843 5.823490 6.010865 4.043794 2.083245 11 C 6.612520 3.982417 5.085965 3.770033 1.344628 12 C 4.099744 3.021337 5.801942 2.419356 1.447027 13 C 4.037003 2.884665 4.878989 1.403772 2.488225 14 C 2.848340 2.998296 5.890563 2.440830 3.845806 15 C 3.715365 3.810767 5.631110 2.951939 5.044909 16 C 1.733815 4.214422 7.179123 2.945799 4.276933 17 C 1.718256 6.316684 9.540980 4.989702 5.937386 18 C 2.539938 6.325335 8.794072 4.082830 5.336988 19 C 8.192840 11.531796 12.243418 7.958054 9.103707 20 C 3.986539 7.605684 9.487632 4.750150 6.026862 21 C 4.704612 8.680808 10.828481 6.063682 7.003421 22 C 6.078995 9.902860 11.620290 6.944248 7.899869 23 C 6.761565 10.171252 11.204620 6.743284 7.940571 24 C 6.293201 9.276566 9.914878 5.593032 7.093726 25 C 4.976225 7.963373 8.984916 4.463418 6.087058 26 C 5.265105 2.374410 3.622361 2.357749 2.979741 27 C 6.429362 3.622959 2.346723 2.644839 3.599517 28 C 7.599277 4.075523 1.344142 4.029167 4.600437 29 C 7.842063 3.614965 2.350916 4.942641 5.074542 30 C 6.922143 2.342438 3.607686 4.794650 4.653439 31 C 5.598730 1.355076 4.064869 3.684039 3.643655 32 H 8.062671 6.898383 6.642540 4.771499 3.124768 33 H 6.775552 3.358522 4.877058 4.247030 2.133568 34 H 4.135306 4.782929 5.735256 0.973778 3.224289 35 H 2.847796 2.275034 6.229081 3.356895 4.116436 36 H 2.454220 7.227249 10.619791 6.052468 6.863310 37 H 4.432306 8.686583 11.352689 6.567242 7.256391 38 H 6.777880 10.758707 12.661218 7.963013 8.741920 39 H 7.115958 9.720481 9.758114 5.778875 7.420077 40 H 4.915760 7.355308 7.989258 3.621472 5.603328 41 H 6.572185 4.511516 2.587569 2.245920 3.718174 42 H 8.876161 4.501294 2.595320 5.985912 6.036587 43 H 7.360809 2.554858 4.506132 5.764075 5.387346 44 H 4.138052 2.331446 6.141576 3.360064 2.075773 45 H 3.542936 3.865324 6.738528 2.712453 2.044568 46 H 4.207093 4.653112 5.516065 2.612592 5.166185 47 H 3.463949 4.387153 6.608756 3.936814 5.954408 48 H 4.610564 3.477175 4.913288 3.345646 5.238626 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460948 6.421107 0.000000 9 N 9.120495 11.211758 7.634822 0.000000 10 C 1.319966 1.359454 5.746002 9.900277 0.000000 11 C 2.203666 1.320930 5.643035 11.276942 2.087687 12 C 2.436555 3.601587 3.343337 9.969278 3.473466 13 C 3.301993 4.373744 2.956343 9.978910 4.272649 14 C 4.628197 5.867297 2.475061 10.048020 5.724409 15 C 5.747105 6.876382 3.184719 10.388852 6.758883 16 C 4.749297 6.432369 1.302645 8.895385 6.008189 17 C 6.073740 8.067346 2.305006 7.770311 7.392033 18 C 5.267833 7.374699 1.379635 6.872360 6.573683 19 C 8.189767 10.338621 6.483161 1.169233 9.055897 20 C 5.629313 7.857669 2.463390 5.397666 6.857147 21 C 6.521908 8.774753 3.727320 4.840497 7.712285 22 C 7.227520 9.482744 4.871881 3.517547 8.310773 23 C 7.144259 9.356162 5.080197 2.605002 8.130760 24 C 6.336422 8.498546 4.247036 3.518953 7.319567 25 C 5.526656 7.709362 2.867484 4.842078 6.641408 26 C 4.001480 4.279466 4.422030 11.321626 4.597226 27 C 4.344685 4.332209 5.190003 11.497967 4.674218 28 C 5.408862 4.866311 6.541172 12.813142 5.489549 29 C 6.102223 5.329629 7.210501 13.896516 6.169072 30 C 5.863874 5.283023 6.682773 13.760211 6.110773 31 C 4.881902 4.777221 5.351673 12.537795 5.373951 32 H 2.099048 2.151112 6.377839 9.613139 1.080750 33 H 3.231787 2.148232 6.119848 12.216162 3.147346 34 H 3.250110 4.993728 1.934599 8.141206 4.368167 35 H 5.105322 6.104747 3.316444 10.941148 6.142177 36 H 6.945435 8.966070 3.347691 7.727855 8.253027 37 H 6.893876 9.103334 4.067342 5.643525 8.111019 38 H 8.050556 10.290531 5.829247 3.497738 9.104525 39 H 6.591888 8.637868 4.886840 3.500317 7.450629 40 H 5.131001 7.197761 2.522992 5.655323 6.215718 41 H 4.135357 4.404345 4.940774 10.698081 4.476530 42 H 7.038993 6.037483 8.285323 14.899373 6.978104 43 H 6.662323 5.963308 7.440922 14.668790 6.885049 44 H 3.260967 3.971258 4.037460 10.883559 4.124658 45 H 2.517546 4.194888 2.733391 9.121206 3.752252 46 H 5.641651 6.901979 3.005657 9.666700 6.636705 47 H 6.653721 7.874111 3.488521 10.588866 7.729323 48 H 6.076828 6.861586 4.187149 11.345787 6.940317 11 12 13 14 15 11 C 0.000000 12 C 2.523339 0.000000 13 C 3.343343 1.553612 0.000000 14 C 4.761079 2.549643 1.563923 0.000000 15 C 5.837707 3.921433 2.560056 1.535508 0.000000 16 C 5.441780 2.968040 2.521573 1.506451 2.487552 17 C 7.221207 4.776439 4.811797 3.917106 4.683454 18 C 6.663145 4.354549 4.257578 3.669419 4.361107 19 C 10.315357 8.889767 8.891241 8.911379 9.281535 20 C 7.362896 5.316705 5.262443 4.932168 5.497578 21 C 8.339652 6.342527 6.496621 6.139314 6.788291 22 C 9.207251 7.412767 7.558198 7.335747 7.904353 23 C 9.201351 7.601115 7.589394 7.529587 7.946338 24 C 8.325307 6.771386 6.567648 6.589491 6.884224 25 C 7.362222 5.585325 5.319167 5.229697 5.572974 26 C 3.218339 2.512293 1.526227 2.537966 3.003813 27 C 3.600270 3.567401 2.532863 3.628889 3.682001 28 C 4.234627 4.702287 3.806348 4.778819 4.685213 29 C 4.542521 5.063751 4.350695 5.133524 5.126923 30 C 4.240331 4.382981 3.849028 4.427662 4.660318 31 C 3.582968 3.107669 2.563062 3.125147 3.626329 32 H 3.131152 4.459871 5.200939 6.633313 7.613142 33 H 1.080501 2.856333 3.534149 4.814493 5.836263 34 H 4.356205 2.649692 1.924417 2.494257 3.084330 35 H 4.877926 2.750896 2.166501 1.092246 2.154858 36 H 8.146409 5.734999 5.870962 4.953717 5.682981 37 H 8.585946 6.496634 6.788306 6.305888 7.067035 38 H 10.039995 8.268329 8.516496 8.265829 8.884299 39 H 8.571271 7.230723 6.910001 7.064356 7.222647 40 H 6.820970 5.113277 4.611441 4.606891 4.795914 41 H 3.901154 3.806704 2.724625 3.870682 3.832606 42 H 5.366297 6.108302 5.433535 6.185293 6.094967 43 H 4.898289 5.065938 4.698263 5.102212 5.373636 44 H 2.737864 1.090471 2.189995 2.810321 4.228608 45 H 3.309943 1.090368 2.180618 2.759951 4.196959 46 H 6.016489 4.218965 2.780211 2.168967 1.091976 47 H 6.795738 4.716199 3.511135 2.172067 1.092418 48 H 5.800527 4.242682 2.824611 2.173870 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431563 0.000000 18 C 2.226657 1.365992 0.000000 19 C 7.735823 6.614557 5.703131 0.000000 20 C 3.596635 2.537715 1.474781 4.228434 0.000000 21 C 4.717833 3.034118 2.503673 3.719932 1.400115 22 C 5.973643 4.411293 3.775644 2.453723 2.420905 23 C 6.316974 5.203375 4.267370 1.435770 2.792665 24 C 5.537964 4.940072 3.764880 2.454341 2.420871 25 C 4.155078 3.757570 2.486899 3.720883 1.399666 26 C 3.866734 6.243971 5.750139 10.263163 6.751743 27 C 4.882528 7.242585 6.557867 10.505594 7.368157 28 C 6.138245 8.536143 7.911856 11.842142 8.749809 29 C 6.585521 8.991408 8.552829 12.885776 9.541883 30 C 5.873841 8.213352 7.955773 12.697783 9.081040 31 C 4.527390 6.847647 6.598369 11.453944 7.747893 32 H 6.802493 8.007794 7.101195 8.864828 7.175100 33 H 5.699478 7.614330 7.192192 11.223431 8.044125 34 H 2.460498 4.203574 3.183324 7.075481 3.778230 35 H 2.119920 4.266488 4.328759 9.791024 5.698876 36 H 3.490001 1.079742 2.208573 6.611864 2.940001 37 H 4.824396 2.751793 2.729250 4.584958 2.160946 38 H 6.860847 5.076722 4.649026 2.674680 3.403848 39 H 6.179155 5.876850 4.633560 2.675783 3.403880 40 H 3.776822 4.024364 2.686340 4.594386 2.150601 41 H 4.904604 7.145987 6.287247 9.749055 6.910725 42 H 7.650790 10.059191 9.630746 13.904839 10.613935 43 H 6.517099 8.771471 8.654394 13.588291 9.854601 44 H 3.359598 5.100635 4.953414 9.787521 6.059959 45 H 2.577006 3.930730 3.506886 8.028502 4.420636 46 H 2.772079 4.806634 4.205227 8.596695 5.107001 47 H 2.697527 4.499483 4.417348 9.471800 5.613323 48 H 3.440281 5.715758 5.413891 10.254739 6.541094 21 22 23 24 25 21 C 0.000000 22 C 1.385590 0.000000 23 C 2.407699 1.399502 0.000000 24 C 2.788489 2.425859 1.398916 0.000000 25 C 2.413839 2.788721 2.407839 1.386193 0.000000 26 C 8.011052 9.047682 9.001553 7.905045 6.701815 27 C 8.686081 9.588825 9.343800 8.134719 7.058152 28 C 10.069249 10.972318 10.704823 9.475847 8.423592 29 C 10.823573 11.826224 11.685764 10.512576 9.379013 30 C 10.297349 11.400240 11.422285 10.343375 9.120512 31 C 8.940479 10.067564 10.149480 9.121007 7.865858 32 H 7.940981 8.370848 8.084678 7.326414 6.840779 33 H 9.049592 10.004497 10.057142 9.163350 8.117213 34 H 5.100149 5.985266 5.822006 4.708964 3.526766 35 H 6.794168 8.062195 8.386190 7.534012 6.161417 36 H 2.940607 4.260625 5.272722 5.282452 4.282620 37 H 1.084449 2.133409 3.385703 3.872695 3.401469 38 H 2.147137 1.083889 2.156953 3.407497 3.872583 39 H 3.872468 3.407632 2.156399 1.083987 2.147778 40 H 3.395109 3.872253 3.390968 2.142659 1.083548 41 H 8.247465 9.035411 8.658421 7.396405 6.421507 42 H 11.901659 12.893267 12.724930 11.532185 10.420496 43 H 11.023627 12.178643 12.284228 11.251947 9.996484 44 H 7.002920 8.153689 8.468926 7.711324 6.486802 45 H 5.345644 6.431995 6.722513 6.015848 4.841567 46 H 6.464265 7.452132 7.324681 6.166517 4.934936 47 H 6.815821 7.974179 8.120292 7.150438 5.834292 48 H 7.845748 8.948604 8.942348 7.829924 6.547388 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385384 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381062 1.390394 0.000000 31 C 1.394832 2.378993 2.720760 2.393896 1.384245 32 H 5.568951 5.505326 6.288287 7.057292 7.108143 33 H 3.042809 3.526929 3.902362 3.891470 3.447443 34 H 3.197043 3.608762 4.993264 5.876852 5.635312 35 H 2.757515 4.039008 4.997619 5.054383 4.098458 36 H 7.297608 8.317774 9.606213 10.030984 9.208403 37 H 8.311573 9.127062 10.495654 11.135513 10.485047 38 H 10.020772 10.606754 11.991105 12.814777 12.342984 39 H 8.130215 8.175416 9.463822 10.593643 10.566114 40 H 5.893471 6.134770 7.478994 8.483887 8.316716 41 H 2.145781 1.081630 2.146199 3.402922 3.867553 42 H 3.907851 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377688 2.162441 1.083413 44 H 2.749414 3.989031 4.924016 4.982572 4.054362 45 H 3.461294 4.470129 5.690876 6.121104 5.429564 46 H 3.331726 3.677270 4.770249 5.476325 5.249058 47 H 4.010771 4.742744 5.667031 5.991024 5.427530 48 H 2.669003 3.205186 3.956662 4.271867 3.877604 31 32 33 34 35 31 C 0.000000 32 H 6.412055 0.000000 33 H 2.987294 4.162027 0.000000 34 H 4.435293 5.003657 4.922418 0.000000 35 H 2.822926 7.125251 4.725532 3.495850 0.000000 36 H 7.845163 8.821410 8.545050 5.243583 5.211520 37 H 9.106282 8.407150 9.229741 5.633039 6.807722 38 H 10.995728 9.122655 10.841459 7.007443 8.929707 39 H 9.420008 7.365558 9.435628 4.992116 8.071194 40 H 7.119808 6.480147 7.536066 2.745866 5.621713 41 H 3.366898 5.162883 4.105061 3.168302 4.521559 42 H 3.386793 7.817836 4.653703 6.930130 6.061847 43 H 2.135446 7.901381 3.969455 6.556944 4.571141 44 H 2.817800 5.160137 2.702978 3.630773 2.565755 45 H 4.112300 4.600700 3.799643 2.536243 3.067824 46 H 4.259308 7.383367 6.171856 2.656055 3.061277 47 H 4.434493 8.582491 6.759687 3.898271 2.513938 48 H 3.078524 7.835366 5.638836 3.749852 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.331714 0.000000 38 H 4.725010 2.457803 0.000000 39 H 6.293545 4.956636 4.302226 0.000000 40 H 4.749658 4.297546 4.956123 2.472546 0.000000 41 H 8.221808 8.799900 10.075658 7.334370 5.452895 42 H 11.094842 12.218576 13.886320 11.572600 9.505833 43 H 9.717354 11.127486 13.089503 11.527300 9.234652 44 H 5.991449 7.011248 8.953145 8.232123 6.063417 45 H 4.836958 5.456284 7.247432 6.586848 4.544611 46 H 5.817207 6.900438 8.478511 6.389273 4.049760 47 H 5.390882 7.003924 8.906778 7.563808 5.166847 48 H 6.713124 8.126344 9.938765 8.092299 5.706158 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950549 2.519191 0.000000 44 H 4.471750 5.979433 4.534237 0.000000 45 H 4.539679 7.176258 6.085340 1.772345 0.000000 46 H 3.516594 6.436393 6.083832 4.762093 4.409185 47 H 4.911277 6.910727 6.008439 4.910384 4.851269 48 H 3.562936 5.173300 4.576272 4.425062 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774331 1.771387 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320322 0.0729957 0.0655000 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2478623411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.2054111978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000582 -0.000233 0.000352 Rot= 1.000000 0.000001 -0.000015 -0.000017 Ang= 0.00 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3049 2517. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2927 901. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438290 A.U. after 11 cycles NFock= 11 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 0.000008301 0.000012230 0.000022707 2 9 0.000000733 0.000001963 0.000002191 3 9 -0.000002259 0.000000124 0.000000315 4 8 -0.000003957 -0.000004379 0.000003428 5 7 0.000009737 -0.000017204 -0.000015720 6 7 -0.000000719 0.000002282 0.000004494 7 7 -0.000000114 -0.000000388 0.000001101 8 7 0.000007806 0.000006431 0.000004876 9 7 -0.015242521 0.008881929 -0.013703834 10 6 0.000001114 -0.000000708 0.000000836 11 6 -0.000001868 0.000007701 0.000005876 12 6 0.000002676 0.000009370 0.000005699 13 6 -0.000001025 0.000017623 0.000003493 14 6 -0.000000153 0.000021134 0.000004038 15 6 0.000009353 -0.000001861 0.000002783 16 6 0.000007507 -0.000021974 -0.000001678 17 6 -0.000015284 -0.000014440 -0.000004407 18 6 0.000014790 0.000009751 -0.000001900 19 6 0.014945597 -0.008712744 0.013433460 20 6 -0.000035487 0.000008471 -0.000028694 21 6 0.000042735 0.000002290 0.000072259 22 6 -0.000186189 0.000077357 0.000088227 23 6 0.000341505 -0.000202114 0.000309605 24 6 0.000046603 0.000005623 -0.000219612 25 6 0.000054186 -0.000059404 0.000015424 26 6 -0.000009649 -0.000017071 -0.000007211 27 6 0.000005916 0.000011218 0.000004629 28 6 0.000000981 0.000001169 -0.000000113 29 6 -0.000001051 0.000000915 0.000000518 30 6 0.000001563 0.000003727 0.000001717 31 6 -0.000002703 -0.000003212 -0.000001189 32 1 0.000001799 -0.000002179 -0.000000720 33 1 0.000003040 -0.000003134 -0.000002505 34 1 0.000002384 0.000000128 -0.000006149 35 1 -0.000008141 -0.000010766 -0.000002912 36 1 -0.000002396 -0.000005533 -0.000000110 37 1 0.000009008 -0.000004853 0.000005614 38 1 0.000001293 0.000000228 -0.000007235 39 1 -0.000008701 -0.000002824 -0.000000340 40 1 0.000006239 -0.000003096 0.000005080 41 1 -0.000000755 -0.000000431 -0.000000762 42 1 -0.000000337 0.000001743 0.000000752 43 1 -0.000000574 0.000000802 0.000000727 44 1 -0.000000103 0.000000405 0.000003500 45 1 0.000003614 -0.000000610 0.000000644 46 1 -0.000001681 0.000000785 -0.000000256 47 1 -0.000001574 0.000001484 -0.000000149 48 1 -0.000001238 0.000002045 0.000001506 ------------------------------------------------------------------- Cartesian Forces: Max 0.015242521 RMS 0.002607591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022338653 RMS 0.001385768 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312160 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24703 -0.00002 0.00000 -0.00004 -0.00004 3.24699 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84017 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46164 -0.00001 0.00000 -0.00002 -0.00002 2.46162 R14 2.60713 -0.00001 0.00000 -0.00002 -0.00002 2.60712 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 0.00000 0.00000 0.00001 0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 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 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78693 -0.00003 0.00000 -0.00007 -0.00007 2.78686 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71224 R33 2.64583 0.00006 0.00000 0.00013 0.00013 2.64597 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61839 -0.00008 0.00000 -0.00017 -0.00017 2.61822 R36 2.04931 -0.00001 0.00000 -0.00001 -0.00001 2.04930 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64357 0.00016 0.00000 0.00035 0.00035 2.64392 R40 2.61952 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04761 0.00000 0.00000 -0.00001 -0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86186 0.00000 0.00000 0.00001 0.00001 1.86187 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25690 0.00000 0.00000 0.00000 0.00000 2.25690 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95815 -0.00001 0.00000 -0.00003 -0.00003 1.95812 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91430 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92945 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A26 1.92730 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94381 0.00000 0.00000 0.00000 0.00000 1.94380 A28 1.92699 0.00001 0.00000 0.00001 0.00001 1.92700 A29 1.88470 0.00000 0.00000 0.00000 0.00000 1.88469 A30 1.91491 0.00000 0.00000 -0.00001 -0.00001 1.91490 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14503 -0.00001 0.00000 -0.00001 -0.00001 2.14502 A41 2.15348 0.00000 0.00000 0.00001 0.00001 2.15349 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Item Value Threshold Converged? Maximum Force 0.022339 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032974 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.408588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993777 7.922509 6.673853 2 9 0 -2.011081 10.813651 2.838635 3 9 0 2.401707 9.473460 -0.008096 4 8 0 1.072444 8.392332 4.463376 5 7 0 1.121739 11.162760 5.087403 6 7 0 2.148945 10.897269 5.925789 7 7 0 2.715699 12.532614 4.470079 8 7 0 -0.510392 7.359666 6.486106 9 7 0 3.778841 4.297852 11.973406 10 6 0 3.075848 11.743327 5.516710 11 6 0 1.480192 12.132854 4.228070 12 6 0 -0.103187 10.394460 5.143566 13 6 0 -0.065059 9.168277 4.190291 14 6 0 -1.365512 8.318465 4.370592 15 6 0 -1.374691 7.103522 3.431650 16 6 0 -1.498367 7.858018 5.798785 17 6 0 -2.209752 7.232555 8.038256 18 6 0 -0.890502 7.007420 7.764702 19 6 0 2.999254 4.752506 11.272360 20 6 0 0.110685 6.431913 8.681917 21 6 0 -0.112902 6.391829 10.063554 22 6 0 0.828517 5.839011 10.916627 23 6 0 2.019289 5.322887 10.392425 24 6 0 2.258483 5.365668 9.014587 25 6 0 1.307623 5.917301 8.170279 26 6 0 0.058587 9.653406 2.748512 27 6 0 1.182494 9.327170 1.991708 28 6 0 1.305413 9.802924 0.696395 29 6 0 0.343921 10.604723 0.103988 30 6 0 -0.783033 10.936486 0.847697 31 6 0 -0.904200 10.459800 2.141615 32 1 0 4.043974 11.797386 5.994025 33 1 0 0.818447 12.511951 3.462653 34 1 0 0.912830 7.953512 5.317888 35 1 0 -2.220467 8.956267 4.135514 36 1 0 -2.758541 7.017410 8.942906 37 1 0 -1.020838 6.810327 10.483701 38 1 0 0.649923 5.813369 11.985385 39 1 0 3.182178 4.966484 8.611538 40 1 0 1.486953 5.946746 7.102086 41 1 0 1.956897 8.707405 2.423120 42 1 0 0.475029 10.959526 -0.910984 43 1 0 -1.567168 11.560559 0.436056 44 1 0 -0.942039 11.046287 4.897445 45 1 0 -0.211751 10.058912 6.175324 46 1 0 -0.494183 6.483125 3.611163 47 1 0 -2.270220 6.500724 3.599100 48 1 0 -1.367615 7.426380 2.388201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902377 0.000000 3 F 8.727264 5.419657 0.000000 4 O 4.652000 4.243901 4.788511 0.000000 5 N 5.472981 3.872131 5.518710 2.840266 0.000000 6 N 5.988021 5.181055 6.107545 3.093899 1.352231 7 N 7.662102 5.287617 5.432408 4.454465 2.190502 8 N 2.553280 5.242721 7.424493 2.768250 4.368494 9 N 9.332297 12.626278 13.124017 8.971616 10.079890 10 C 7.264846 5.823507 6.010843 4.043798 2.083244 11 C 6.612508 3.982439 5.085929 3.770031 1.344628 12 C 4.099736 3.021339 5.801927 2.419356 1.447025 13 C 4.037005 2.884655 4.878988 1.403773 2.488224 14 C 2.848340 2.998267 5.890574 2.440839 3.845809 15 C 3.715382 3.810737 5.631132 2.951943 5.044908 16 C 1.733827 4.214396 7.179143 2.945824 4.276955 17 C 1.718234 6.316627 9.541016 4.989756 5.937413 18 C 2.539902 6.325285 8.794110 4.082878 5.337030 19 C 8.192167 11.531204 12.243086 7.957587 9.103302 20 C 3.986463 7.605621 9.487683 4.750191 6.026913 21 C 4.704519 8.680729 10.828566 6.063749 7.003442 22 C 6.078818 9.902743 11.620401 6.944306 7.899881 23 C 6.761408 10.171141 11.204656 6.743265 7.940589 24 C 6.293068 9.276426 9.914801 5.592933 7.093746 25 C 4.976163 7.963320 8.984938 4.463431 6.087160 26 C 5.265096 2.374408 3.622358 2.357748 2.979741 27 C 6.429370 3.622959 2.346721 2.644839 3.599501 28 C 7.599276 4.075523 1.344141 4.029167 4.600417 29 C 7.842043 3.614966 2.350915 4.942640 5.074528 30 C 6.922105 2.342439 3.607685 4.794648 4.653436 31 C 5.598693 1.355077 4.064867 3.684036 3.643658 32 H 8.062678 6.898399 6.642524 4.771505 3.124767 33 H 6.775532 3.358549 4.877011 4.247025 2.133569 34 H 4.135358 4.782923 5.735251 0.973771 3.224288 35 H 2.847776 2.274998 6.229084 3.356901 4.116436 36 H 2.454208 7.227189 10.619829 6.052524 6.863337 37 H 4.432198 8.686439 11.352705 6.567259 7.256331 38 H 6.777713 10.758569 12.661303 7.963052 8.741896 39 H 7.115837 9.720377 9.758077 5.778811 7.420160 40 H 4.915686 7.355271 7.989316 3.621532 5.603492 41 H 6.572212 4.511516 2.587568 2.245924 3.718153 42 H 8.876139 4.501295 2.595320 5.985911 6.036570 43 H 7.360757 2.554861 4.506131 5.764072 5.387346 44 H 4.138024 2.331453 6.141560 3.360065 2.075772 45 H 3.542940 3.865323 6.738516 2.712455 2.044565 46 H 4.207121 4.653088 5.516097 2.612596 5.166185 47 H 3.463974 4.387118 6.608777 3.936821 5.954411 48 H 4.610571 3.477146 4.913305 3.345639 5.238617 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.461016 6.421169 0.000000 9 N 9.098491 11.191134 7.608068 0.000000 10 C 1.319965 1.359454 5.746071 9.880194 0.000000 11 C 2.203668 1.320929 5.643091 11.254389 2.087688 12 C 2.436553 3.601584 3.343382 9.944118 3.473462 13 C 3.301996 4.373746 2.956376 9.953567 4.272653 14 C 4.628204 5.867301 2.475060 10.021601 5.724416 15 C 5.747109 6.876385 3.184701 10.363025 6.758888 16 C 4.749323 6.432392 1.302635 8.868464 6.008214 17 C 6.073787 8.067377 2.305027 7.743458 7.392078 18 C 5.267899 7.374753 1.379626 6.845270 6.573752 19 C 8.189442 10.338351 6.482525 1.142774 9.055659 20 C 5.629401 7.857750 2.463342 5.370613 6.857248 21 C 6.521966 8.774804 3.727311 4.814347 7.712357 22 C 7.227583 9.482813 4.871815 3.492330 8.310869 23 C 7.144325 9.356245 5.080067 2.578027 8.130865 24 C 6.336504 8.498630 4.246872 3.493756 7.319683 25 C 5.526811 7.709508 2.867410 4.815943 6.641583 26 C 4.001485 4.279472 4.422057 11.296943 4.597233 27 C 4.344678 4.332195 5.190043 11.474727 4.674210 28 C 5.408853 4.866292 6.541208 12.790412 5.489539 29 C 6.102218 5.329620 7.210526 13.872938 6.169068 30 C 5.863876 5.283029 6.682785 13.735485 6.110780 31 C 4.881910 4.777234 5.351683 12.512577 5.373963 32 H 2.099047 2.151112 6.377911 9.595119 1.080750 33 H 3.231789 2.148232 6.119895 12.192960 3.147346 34 H 3.250112 4.993725 1.934670 8.116267 4.368166 35 H 5.105324 6.104746 3.316439 10.914444 6.142179 36 H 6.945482 8.966100 3.347712 7.701773 8.253072 37 H 6.893852 9.103292 4.067321 5.618601 8.111001 38 H 8.050579 10.290554 5.829189 3.476646 9.104574 39 H 6.592043 8.638033 4.886703 3.479258 7.450830 40 H 5.131236 7.197980 2.522928 5.630397 6.215975 41 H 4.135345 4.404321 4.940827 10.675749 4.476514 42 H 7.038986 6.037470 8.285347 14.876175 6.978098 43 H 6.662328 5.963320 7.440926 14.643674 6.885059 44 H 3.260964 3.971254 4.037491 10.858053 4.124654 45 H 2.517538 4.194881 2.733441 9.095735 3.752244 46 H 5.641656 6.901985 3.005641 9.641642 6.636713 47 H 6.653729 7.874115 3.488492 10.562802 7.729331 48 H 6.076824 6.861581 4.187135 11.320329 6.940314 11 12 13 14 15 11 C 0.000000 12 C 2.523339 0.000000 13 C 3.343343 1.553613 0.000000 14 C 4.761082 2.549649 1.563927 0.000000 15 C 5.837708 3.921436 2.560057 1.535508 0.000000 16 C 5.441800 2.968060 2.521588 1.506452 2.487547 17 C 7.221228 4.776451 4.811815 3.917104 4.683460 18 C 6.663185 4.354567 4.257590 3.669394 4.361079 19 C 10.314995 8.889258 8.890711 8.910760 9.280916 20 C 7.362951 5.316714 5.262441 4.932115 5.497519 21 C 8.339676 6.342510 6.496628 6.139281 6.788282 22 C 9.207276 7.412719 7.558180 7.335668 7.904302 23 C 9.201388 7.601070 7.589334 7.529464 7.946203 24 C 8.325341 6.771339 6.567535 6.589313 6.883987 25 C 7.362329 5.585367 5.319155 5.229614 5.572839 26 C 3.218341 2.512293 1.526226 2.537965 3.003810 27 C 3.600251 3.567393 2.532864 3.628899 3.682016 28 C 4.234601 4.702276 3.806347 4.778826 4.685227 29 C 4.542505 5.063741 4.350692 5.133522 5.126927 30 C 4.240331 4.382975 3.849023 4.427652 4.660309 31 C 3.582978 3.107668 2.563057 3.125134 3.626314 32 H 3.131152 4.459868 5.200944 6.633321 7.613150 33 H 1.080502 2.856334 3.534147 4.814494 5.836259 34 H 4.356203 2.649699 1.924421 2.494274 3.084337 35 H 4.877925 2.750899 2.166503 1.092246 2.154861 36 H 8.146429 5.735011 5.870981 4.953718 5.682992 37 H 8.585882 6.496548 6.788259 6.305821 7.067008 38 H 10.039979 8.268256 8.516460 8.265746 8.884253 39 H 8.571372 7.230725 6.909923 7.064197 7.222412 40 H 6.821140 5.113365 4.611459 4.606806 4.795752 41 H 3.901128 3.806696 2.724629 3.870700 3.832630 42 H 5.366277 6.108290 5.433532 6.185292 6.094973 43 H 4.898295 5.065933 4.698258 5.102197 5.373622 44 H 2.737864 1.090471 2.189996 2.810323 4.228610 45 H 3.309941 1.090368 2.180621 2.759960 4.196965 46 H 6.016492 4.218967 2.780212 2.168967 1.091976 47 H 6.795741 4.716205 3.511137 2.172069 1.092418 48 H 5.800519 4.242678 2.824604 2.173866 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431564 0.000000 18 C 2.226622 1.365993 0.000000 19 C 7.735168 6.613910 5.702500 0.000000 20 C 3.596565 2.537667 1.474744 4.227840 0.000000 21 C 4.717783 3.034045 2.503665 3.719423 1.400185 22 C 5.973532 4.411129 3.775558 2.453393 2.420897 23 C 6.316828 5.203242 4.267255 1.435254 2.792587 24 C 5.537790 4.940001 3.764794 2.454027 2.420864 25 C 4.154991 3.757559 2.486887 3.720386 1.399736 26 C 3.866741 6.243979 5.750145 10.262667 6.751743 27 C 4.882546 7.242616 6.557896 10.505173 7.368187 28 C 6.138259 8.536164 7.911880 11.841742 8.749838 29 C 6.585525 8.991406 8.552832 12.885332 9.541888 30 C 5.873835 8.213328 7.955756 12.697279 9.081019 31 C 4.527383 6.847624 6.598349 11.453412 7.747865 32 H 6.802520 8.007849 7.101276 8.864682 7.175223 33 H 5.699494 7.614338 7.192217 11.223031 8.044160 34 H 2.460539 4.203653 3.183394 7.074980 3.778280 35 H 2.119918 4.266462 4.328720 9.790386 5.698808 36 H 3.490008 1.079744 2.208582 6.611229 2.939963 37 H 4.824327 2.751726 2.729248 4.584512 2.161011 38 H 6.860741 5.076579 4.648961 2.674545 3.403862 39 H 6.179001 5.876789 4.633495 2.675673 3.403896 40 H 3.776730 4.024344 2.686333 4.593958 2.150667 41 H 4.904633 7.146041 6.287299 9.748682 6.910782 42 H 7.650793 10.059187 9.630749 13.904412 10.613943 43 H 6.517086 8.771430 8.654363 13.587762 9.854564 44 H 3.359609 5.100621 4.953409 9.786982 6.059943 45 H 2.577033 3.930752 3.506911 8.027968 4.420644 46 H 2.772075 4.806659 4.205215 8.596109 5.106960 47 H 2.697520 4.499482 4.417307 9.471142 5.613241 48 H 3.440274 5.715758 5.413864 10.254142 6.541039 21 22 23 24 25 21 C 0.000000 22 C 1.385500 0.000000 23 C 2.407702 1.399682 0.000000 24 C 2.788692 2.426234 1.399100 0.000000 25 C 2.414033 2.788924 2.407847 1.386106 0.000000 26 C 8.011063 9.047679 9.001508 7.904931 6.701801 27 C 8.686137 9.588885 9.343797 8.134622 7.058159 28 C 10.069302 10.972382 10.704828 9.475753 8.423599 29 C 10.823591 11.826242 11.685743 10.512470 9.379004 30 C 10.297330 11.400205 11.422229 10.343255 9.120486 31 C 8.940450 10.067513 10.149409 9.120882 7.865828 32 H 7.941078 8.370985 8.084825 7.326579 6.840986 33 H 9.049596 10.004496 10.057156 9.163353 8.117293 34 H 5.100228 5.985323 5.821972 4.708854 3.526777 35 H 6.794103 8.062076 8.386054 7.533841 6.161336 36 H 2.940512 4.260421 5.272587 5.282417 4.282626 37 H 1.084441 2.133306 3.385732 3.872891 3.401639 38 H 2.147080 1.083881 2.157141 3.407865 3.872777 39 H 3.872662 3.407999 2.156593 1.083979 2.147725 40 H 3.395281 3.872450 3.391004 2.142562 1.083542 41 H 8.247557 9.035518 8.658445 7.396324 6.421532 42 H 11.901680 12.893292 12.724915 11.532082 10.420488 43 H 11.023583 12.178579 12.284156 11.251821 9.996449 44 H 7.002865 8.153596 8.468858 7.711267 6.486826 45 H 5.345615 6.431926 6.722455 6.015813 4.841620 46 H 6.464291 7.452128 7.324561 6.166269 4.934795 47 H 6.815794 7.974097 8.120126 7.150175 5.834126 48 H 7.845740 8.948563 8.942225 7.829694 6.547262 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442890 2.786028 2.381063 1.390394 0.000000 31 C 1.394831 2.378994 2.720760 2.393895 1.384245 32 H 5.568960 5.505322 6.288280 7.057292 7.108152 33 H 3.042805 3.526902 3.902325 3.891443 3.447437 34 H 3.197040 3.608757 4.993259 5.876847 5.635307 35 H 2.757510 4.039011 4.997619 5.054374 4.098441 36 H 7.297616 8.317806 9.606235 10.030980 9.208376 37 H 8.311523 9.127054 10.495639 11.135460 10.484957 38 H 10.020748 10.606791 11.991143 12.814770 12.342924 39 H 8.130138 8.175357 9.463767 10.593577 10.566033 40 H 5.893485 6.134812 7.479033 8.483905 8.316713 41 H 2.145782 1.081630 2.146199 3.402922 3.867554 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377688 2.162441 1.083413 44 H 2.749415 3.989024 4.924004 4.982561 4.054356 45 H 3.461295 4.470124 5.690868 6.121096 5.429559 46 H 3.331727 3.677291 4.770271 5.476337 5.249057 47 H 4.010766 4.742756 5.667043 5.991023 5.427516 48 H 2.668992 3.205193 3.956671 4.271868 3.877594 31 32 33 34 35 31 C 0.000000 32 H 6.412068 0.000000 33 H 2.987302 4.162027 0.000000 34 H 4.435289 5.003657 4.922415 0.000000 35 H 2.822907 7.125254 4.725530 3.495866 0.000000 36 H 7.845137 8.821467 8.545056 5.243664 5.211497 37 H 9.106188 8.407156 9.229659 5.633079 6.807617 38 H 10.995655 9.122743 10.841419 7.007485 8.929581 39 H 9.419921 7.365819 9.435694 4.992035 8.071043 40 H 7.119799 6.480442 7.536198 2.745922 5.621630 41 H 3.366898 5.162871 4.105029 3.168298 4.521570 42 H 3.386791 7.817833 4.653671 6.930125 6.061838 43 H 2.135446 7.901393 3.969458 6.556940 4.571119 44 H 2.817800 5.160132 2.702982 3.630781 2.565755 45 H 4.112299 4.600690 3.799644 2.536255 3.067832 46 H 4.259299 7.383378 6.171855 2.656056 3.061279 47 H 4.434474 8.582502 6.759684 3.898286 2.513943 48 H 3.078506 7.835365 5.638825 3.749848 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.331640 0.000000 38 H 4.724831 2.457727 0.000000 39 H 6.293509 4.956824 4.302601 0.000000 40 H 4.749649 4.297687 4.956311 2.472478 0.000000 41 H 8.221864 8.799931 10.075741 7.334325 5.452963 42 H 11.094836 12.218524 13.886319 11.572538 9.505852 43 H 9.717308 11.127370 13.089411 11.527212 9.234636 44 H 5.991434 7.011121 8.953025 8.232112 6.063477 45 H 4.836981 5.456193 7.247339 6.586860 4.544710 46 H 5.817238 6.900450 8.478511 6.389021 4.049586 47 H 5.390889 7.003895 8.906709 7.563536 5.166638 48 H 6.713128 8.126309 9.938722 8.092072 5.706013 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950550 2.519191 0.000000 44 H 4.471743 5.979419 4.534232 0.000000 45 H 4.539675 7.176248 6.085335 1.772345 0.000000 46 H 3.516627 6.436408 6.083826 4.762094 4.409188 47 H 4.911302 6.910728 6.008416 4.910388 4.851281 48 H 3.562951 5.173304 4.576258 4.425059 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774330 1.771387 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321789 0.0730474 0.0655514 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1271068895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0846456791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000502 0.000265 -0.000396 Rot= 1.000000 -0.000002 0.000016 0.000015 Ang= 0.00 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3656 3468. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2264 859. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390337 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000788 0.000036731 -0.000022968 2 9 0.000001299 0.000003491 0.000000014 3 9 0.000000783 -0.000000593 -0.000002024 4 8 0.000000658 0.000002712 -0.000006729 5 7 0.000011849 -0.000014770 -0.000015988 6 7 -0.000001624 0.000003726 0.000002718 7 7 0.000003354 0.000001227 0.000001236 8 7 -0.000005053 0.000022382 0.000003075 9 7 0.029604478 -0.017257477 0.026608307 10 6 0.000001284 0.000000165 -0.000000097 11 6 -0.000003062 0.000004481 0.000008063 12 6 -0.000000123 0.000006316 0.000006111 13 6 -0.000005857 0.000011183 0.000005185 14 6 0.000000574 0.000016334 0.000007700 15 6 0.000010601 0.000003812 -0.000000084 16 6 -0.000029162 -0.000007666 -0.000014011 17 6 0.000013219 -0.000025852 -0.000009273 18 6 -0.000022585 0.000008599 0.000011437 19 6 -0.029026517 0.016916784 -0.026092467 20 6 0.000061072 -0.000038675 0.000052784 21 6 -0.000045705 0.000072254 -0.000131087 22 6 0.000361913 -0.000159326 -0.000173809 23 6 -0.000665543 0.000387236 -0.000604679 24 6 -0.000086586 -0.000005092 0.000424463 25 6 -0.000141675 0.000035160 -0.000041684 26 6 -0.000007084 -0.000015933 -0.000004769 27 6 0.000005174 0.000012212 0.000003468 28 6 -0.000002393 0.000002047 0.000001396 29 6 0.000000095 0.000000598 -0.000000112 30 6 0.000000596 0.000004017 0.000001916 31 6 -0.000002970 -0.000003327 -0.000000654 32 1 0.000002003 -0.000002101 -0.000000740 33 1 0.000002823 -0.000003323 -0.000002480 34 1 -0.000007446 -0.000008100 0.000007564 35 1 -0.000007740 -0.000011046 -0.000004246 36 1 0.000003486 -0.000006885 -0.000003777 37 1 -0.000016291 0.000009953 -0.000012453 38 1 0.000000432 -0.000001901 0.000012589 39 1 0.000010004 -0.000009794 -0.000004638 40 1 -0.000013949 0.000007862 -0.000012622 41 1 -0.000001340 -0.000000551 0.000000025 42 1 -0.000000302 0.000001748 0.000000534 43 1 -0.000000601 0.000000886 0.000000597 44 1 0.000000041 0.000000635 0.000003527 45 1 0.000002734 -0.000003019 -0.000000561 46 1 -0.000001494 0.000000508 0.000000172 47 1 -0.000001744 0.000002164 0.000001125 48 1 -0.000000835 0.000000209 -0.000002051 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604478 RMS 0.005064294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043384889 RMS 0.002691351 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312143 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27644 R2 3.24699 0.00004 0.00000 0.00004 0.00004 3.24703 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84017 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46162 0.00002 0.00000 0.00002 0.00002 2.46164 R14 2.60712 0.00001 0.00000 0.00002 0.00002 2.60713 R15 2.15953 0.04338 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 -0.00001 0.00000 -0.00001 -0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 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 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78686 0.00006 0.00000 0.00007 0.00007 2.78693 R32 2.71224 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64597 -0.00012 0.00000 -0.00013 -0.00013 2.64583 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61822 0.00015 0.00000 0.00017 0.00017 2.61839 R36 2.04930 0.00001 0.00000 0.00002 0.00002 2.04931 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64392 -0.00030 0.00000 -0.00035 -0.00035 2.64357 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61952 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04760 0.00001 0.00000 0.00001 0.00001 2.04761 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86187 -0.00001 0.00000 -0.00001 -0.00001 1.86187 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25690 0.00000 0.00000 0.00000 0.00000 2.25690 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95812 0.00002 0.00000 0.00003 0.00003 1.95815 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89750 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91430 A22 1.92945 -0.00001 0.00000 -0.00001 -0.00001 1.92945 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90790 0.00000 0.00000 0.00000 0.00000 1.90789 A26 1.92729 0.00001 0.00000 0.00001 0.00001 1.92730 A27 1.94380 0.00000 0.00000 0.00000 0.00000 1.94380 A28 1.92700 -0.00001 0.00000 -0.00002 -0.00002 1.92698 A29 1.88469 0.00001 0.00000 0.00001 0.00001 1.88470 A30 1.91490 0.00001 0.00000 0.00001 0.00001 1.91491 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14502 0.00001 0.00000 0.00002 0.00002 2.14503 A41 2.15349 -0.00001 0.00000 -0.00001 -0.00001 2.15348 A42 1.92607 0.00002 0.00000 0.00002 0.00002 1.92608 A43 2.10994 0.00000 0.00000 -0.00001 -0.00001 2.10993 A44 2.24697 -0.00001 0.00000 -0.00001 -0.00001 2.24695 A45 1.99282 -0.00003 0.00000 -0.00003 -0.00003 1.99278 A46 2.08173 0.00001 0.00000 0.00001 0.00001 2.08175 A47 2.20859 0.00002 0.00000 0.00002 0.00002 2.20861 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09055 0.00005 0.00000 0.00005 0.00005 2.09060 A50 2.07911 -0.00009 0.00000 -0.00010 -0.00010 2.07901 A51 2.10654 -0.00001 0.00000 -0.00001 -0.00001 2.10652 A52 2.10012 -0.00001 0.00000 -0.00002 -0.00002 2.10010 A53 2.07638 0.00003 0.00000 0.00003 0.00003 2.07641 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08828 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09526 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09346 0.00003 0.00000 0.00003 0.00003 2.09349 A59 2.09786 -0.00007 0.00000 -0.00008 -0.00008 2.09777 A60 2.08835 0.00009 0.00000 0.00011 0.00011 2.08846 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10630 -0.00001 0.00000 -0.00001 -0.00001 2.10628 A64 2.08505 -0.00001 0.00000 -0.00001 -0.00001 2.08503 A65 2.09183 0.00002 0.00000 0.00003 0.00003 2.09185 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -1.09878 D33 3.07081 0.00000 0.00000 0.00000 0.00000 3.07082 D34 -1.08957 0.00000 0.00000 0.00000 0.00000 -1.08957 D35 1.02649 0.00000 0.00000 0.00000 0.00000 1.02650 D36 -1.11711 0.00000 0.00000 0.00000 0.00000 -1.11711 D37 1.00569 0.00000 0.00000 0.00000 0.00000 1.00569 D38 3.12175 0.00000 0.00000 0.00000 0.00000 3.12176 D39 -1.03992 0.00000 0.00000 0.00000 0.00000 -1.03992 D40 1.09199 0.00000 0.00000 0.00000 0.00000 1.09199 D41 -3.12832 0.00000 0.00000 0.00000 0.00000 -3.12832 D42 3.12957 0.00000 0.00000 0.00000 0.00000 3.12957 D43 -1.02171 0.00000 0.00000 0.00000 0.00000 -1.02171 D44 1.04117 0.00000 0.00000 0.00000 0.00000 1.04117 D45 1.02522 0.00000 0.00000 0.00000 0.00000 1.02522 D46 -3.12606 0.00000 0.00000 0.00000 0.00000 -3.12606 D47 -1.06318 0.00000 0.00000 0.00000 0.00000 -1.06318 D48 -0.02928 -0.00001 0.00000 -0.00001 -0.00001 -0.02929 D49 -3.13866 0.00000 0.00000 0.00000 0.00000 -3.13867 D50 2.04341 -0.00001 0.00000 -0.00001 -0.00001 2.04340 D51 -1.06598 0.00000 0.00000 0.00000 0.00000 -1.06598 D52 -2.13102 -0.00001 0.00000 -0.00001 -0.00001 -2.13102 D53 1.04279 0.00000 0.00000 0.00000 0.00000 1.04278 D54 1.00563 0.00000 0.00000 -0.00001 -0.00001 1.00563 D55 3.10248 -0.00001 0.00000 -0.00001 -0.00001 3.10247 D56 -1.08953 -0.00001 0.00000 -0.00001 -0.00001 -1.08954 D57 -1.13325 0.00001 0.00000 0.00001 0.00001 -1.13325 D58 0.96359 0.00001 0.00000 0.00001 0.00001 0.96360 D59 3.05477 0.00001 0.00000 0.00001 0.00001 3.05478 D60 3.08338 0.00000 0.00000 0.00000 0.00000 3.08339 D61 -1.10296 0.00000 0.00000 0.00000 0.00000 -1.10296 D62 0.98822 0.00000 0.00000 0.00000 0.00000 0.98822 D63 2.37308 -0.00002 0.00000 -0.00002 -0.00002 2.37306 D64 -0.78452 -0.00001 0.00000 -0.00001 -0.00001 -0.78453 D65 -1.76128 -0.00002 0.00000 -0.00002 -0.00002 -1.76130 D66 1.36430 -0.00001 0.00000 -0.00001 -0.00001 1.36429 D67 0.31325 -0.00002 0.00000 -0.00002 -0.00002 0.31323 D68 -2.84435 -0.00001 0.00000 -0.00001 -0.00001 -2.84436 D69 -0.01445 0.00000 0.00000 0.00000 0.00000 -0.01446 D70 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13770 D71 3.10458 0.00000 0.00000 0.00000 0.00000 3.10457 D72 -0.02645 -0.00001 0.00000 -0.00001 -0.00001 -0.02645 D73 2.84007 -0.00004 0.00000 -0.00005 -0.00005 2.84003 D74 -0.29967 -0.00004 0.00000 -0.00004 -0.00004 -0.29971 D75 -0.31257 -0.00004 0.00000 -0.00004 -0.00004 -0.31261 D76 2.83087 -0.00003 0.00000 -0.00004 -0.00004 2.83083 D77 3.13204 0.00000 0.00000 0.00000 0.00000 3.13205 D78 -0.02845 0.00000 0.00000 0.00000 0.00000 -0.02845 D79 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11130 0.00000 0.00000 0.00000 0.00000 3.11130 D81 -3.13560 0.00000 0.00000 0.00000 0.00000 -3.13561 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D84 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14014 D85 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D86 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D87 -3.11582 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 3.10827 D107 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13311 D108 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D112 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D121 3.13218 0.00000 0.00000 0.00000 0.00000 3.13218 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032975 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.067617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994352 7.922988 6.673235 2 9 0 -2.011154 10.814026 2.838025 3 9 0 2.401853 9.473542 -0.008230 4 8 0 1.072040 8.392492 4.463095 5 7 0 1.121474 11.162921 5.087114 6 7 0 2.148579 10.897367 5.925602 7 7 0 2.715588 12.532667 4.469943 8 7 0 -0.511001 7.359963 6.485661 9 7 0 3.796291 4.287195 11.989820 10 6 0 3.075579 11.743362 5.516612 11 6 0 1.480077 12.132988 4.227813 12 6 0 -0.103513 10.394707 5.143161 13 6 0 -0.065378 9.168519 4.189895 14 6 0 -1.365902 8.318797 4.370077 15 6 0 -1.375077 7.103850 3.431139 16 6 0 -1.498903 7.858377 5.798263 17 6 0 -2.210438 7.232987 8.037707 18 6 0 -0.891187 7.007751 7.764252 19 6 0 2.998690 4.752400 11.272518 20 6 0 0.109940 6.432177 8.681551 21 6 0 -0.113624 6.392145 10.063121 22 6 0 0.827832 5.839229 10.916236 23 6 0 2.018441 5.323030 10.392217 24 6 0 2.257601 5.365748 9.014559 25 6 0 1.306812 5.917445 8.170070 26 6 0 0.058446 9.653638 2.748127 27 6 0 1.182412 9.327330 1.991443 28 6 0 1.305504 9.803077 0.696144 29 6 0 0.344129 10.604940 0.103633 30 6 0 -0.782883 10.936777 0.847222 31 6 0 -0.904222 10.460098 2.141127 32 1 0 4.043661 11.797358 5.994024 33 1 0 0.818433 12.512124 3.462328 34 1 0 0.912301 7.953683 5.317597 35 1 0 -2.220797 8.956650 4.134917 36 1 0 -2.759297 7.017890 8.942323 37 1 0 -1.021532 6.810736 10.483257 38 1 0 0.649213 5.813645 11.985000 39 1 0 3.181286 4.966458 8.611569 40 1 0 1.486220 5.946809 7.101881 41 1 0 1.956728 8.707514 2.422938 42 1 0 0.475370 10.959736 -0.911324 43 1 0 -1.566932 11.560903 0.435496 44 1 0 -0.942296 11.046591 4.896957 45 1 0 -0.212201 10.059168 6.174909 46 1 0 -0.494625 6.483398 3.610734 47 1 0 -2.270660 6.501112 3.598515 48 1 0 -1.367887 7.426700 2.387687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902408 0.000000 3 F 8.727269 5.419659 0.000000 4 O 4.651957 4.243909 4.788509 0.000000 5 N 5.472930 3.872142 5.518687 2.840268 0.000000 6 N 5.987956 5.181067 6.107520 3.093908 1.352230 7 N 7.662052 5.287625 5.432376 4.454475 2.190503 8 N 2.553275 5.242734 7.424457 2.768196 4.368455 9 N 9.359375 12.652324 13.145184 8.995921 10.103346 10 C 7.264784 5.823517 6.010813 4.043810 2.083245 11 C 6.612465 3.982445 5.085901 3.770035 1.344628 12 C 4.099691 3.021353 5.801917 2.419356 1.447027 13 C 4.036980 2.884665 4.878988 1.403772 2.488224 14 C 2.848342 2.998283 5.890585 2.440829 3.845806 15 C 3.715404 3.810746 5.631155 2.951934 5.044906 16 C 1.733815 4.214413 7.179138 2.945795 4.276929 17 C 1.718256 6.316664 9.540986 4.989686 5.937341 18 C 2.539937 6.325328 8.794073 4.082819 5.336976 19 C 8.192837 11.531804 12.243393 7.958045 9.103732 20 C 3.986537 7.605684 9.487627 4.750141 6.026866 21 C 4.704616 8.680764 10.828423 6.063620 7.003315 22 C 6.078997 9.902825 11.620230 6.944194 7.899784 23 C 6.761561 10.171258 11.204600 6.743276 7.940592 24 C 6.293193 9.276614 9.914913 5.593081 7.093858 25 C 4.976217 7.963423 8.984961 4.463478 6.087199 26 C 5.265092 2.374410 3.622361 2.357749 2.979735 27 C 6.429363 3.622959 2.346723 2.644838 3.599484 28 C 7.599283 4.075523 1.344142 4.029166 4.600398 29 C 7.842065 3.614965 2.350916 4.942640 5.074514 30 C 6.922134 2.342438 3.607686 4.794650 4.653429 31 C 5.598712 1.355076 4.064869 3.684039 3.643658 32 H 8.062611 6.898410 6.642492 4.771518 3.124768 33 H 6.775501 3.358550 4.876984 4.247025 2.133568 34 H 4.135291 4.782931 5.735257 0.973778 3.224296 35 H 2.847789 2.275022 6.229104 3.356896 4.116441 36 H 2.454224 7.227227 10.619797 6.052451 6.863257 37 H 4.432312 8.686498 11.352595 6.567142 7.256194 38 H 6.777887 10.758648 12.661128 7.962933 8.741774 39 H 7.115948 9.720560 9.758189 5.778967 7.420294 40 H 4.915745 7.355399 7.989362 3.621616 5.603584 41 H 6.572191 4.511516 2.587569 2.245919 3.718132 42 H 8.876166 4.501294 2.595320 5.985911 6.036554 43 H 7.360797 2.554859 4.506132 5.764074 5.387343 44 H 4.137993 2.331469 6.141554 3.360065 2.075774 45 H 3.542874 3.865338 6.738505 2.712452 2.044568 46 H 4.207133 4.653094 5.516108 2.612585 5.166180 47 H 3.464010 4.387131 6.608807 3.936808 5.954407 48 H 4.610597 3.477150 4.913342 3.345641 5.238623 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460971 6.421127 0.000000 9 N 9.120530 11.211793 7.634817 0.000000 10 C 1.319966 1.359454 5.746025 9.900317 0.000000 11 C 2.203666 1.320930 5.643053 11.276971 2.087687 12 C 2.436555 3.601587 3.343355 9.969298 3.473466 13 C 3.302000 4.373751 2.956348 9.978910 4.272658 14 C 4.628203 5.867302 2.475059 10.048012 5.724416 15 C 5.747110 6.876388 3.184702 10.388821 6.758891 16 C 4.749295 6.432368 1.302645 8.895380 6.008188 17 C 6.073689 8.067297 2.305007 7.770308 7.391980 18 C 5.267820 7.374687 1.379634 6.872358 6.573670 19 C 8.189799 10.338652 6.483156 1.169233 9.055932 20 C 5.629318 7.857673 2.463389 5.397664 6.857152 21 C 6.521783 8.774628 3.727305 4.840497 7.712152 22 C 7.227417 9.482639 4.871868 3.517547 8.310661 23 C 7.144286 9.356187 5.080192 2.605002 8.130789 24 C 6.336587 8.498707 4.247042 3.518952 7.319745 25 C 5.526828 7.709524 2.867496 4.842077 6.641587 26 C 4.001483 4.279470 4.422033 11.321620 4.597232 27 C 4.344664 4.332179 5.190008 11.497950 4.674196 28 C 5.408834 4.866267 6.541178 12.813122 5.489516 29 C 6.102203 5.329597 7.210507 13.896502 6.169049 30 C 5.863870 5.283017 6.682778 13.760206 6.110771 31 C 4.881911 4.777232 5.351676 12.537795 5.373963 32 H 2.099048 2.151112 6.377862 9.613184 1.080750 33 H 3.231787 2.148233 6.119862 12.216186 3.147346 34 H 3.250127 4.993742 1.934597 8.141197 4.368185 35 H 5.105329 6.104755 3.316446 10.941145 6.142186 36 H 6.945371 8.966009 3.347691 7.727850 8.252960 37 H 6.893647 9.103105 4.067317 5.643528 8.110775 38 H 8.050381 10.290348 5.829230 3.497738 9.104331 39 H 6.592160 8.638140 4.886853 3.500315 7.450929 40 H 5.131313 7.198053 2.523018 5.655324 6.216040 41 H 4.135326 4.404304 4.940779 10.698058 4.476496 42 H 7.038968 6.037443 8.285329 14.899356 6.978074 43 H 6.662324 5.963309 7.440926 14.668789 6.885052 44 H 3.260964 3.971257 4.037478 10.883582 4.124656 45 H 2.517541 4.194885 2.733415 9.121232 3.752248 46 H 5.641655 6.901983 3.005635 9.666661 6.636712 47 H 6.653726 7.874117 3.488501 10.588830 7.729331 48 H 6.076834 6.861593 4.187135 11.345756 6.940327 11 12 13 14 15 11 C 0.000000 12 C 2.523340 0.000000 13 C 3.343344 1.553611 0.000000 14 C 4.761081 2.549644 1.563923 0.000000 15 C 5.837707 3.921433 2.560054 1.535508 0.000000 16 C 5.441777 2.968036 2.521570 1.506450 2.487553 17 C 7.221163 4.776400 4.811779 3.917108 4.683478 18 C 6.663134 4.354540 4.257571 3.669417 4.361107 19 C 10.315383 8.889786 8.891241 8.911371 9.281507 20 C 7.362900 5.316710 5.262440 4.932165 5.497567 21 C 8.339543 6.342445 6.496566 6.139295 6.788297 22 C 9.207162 7.412704 7.558152 7.335730 7.904350 23 C 9.201372 7.601131 7.589393 7.529580 7.946313 24 C 8.325443 6.771484 6.567699 6.589498 6.884179 25 C 7.362363 5.585433 5.319227 5.229707 5.572930 26 C 3.218335 2.512290 1.526227 2.537970 3.003817 27 C 3.600233 3.567384 2.532863 3.628904 3.682029 28 C 4.234578 4.702268 3.806347 4.778837 4.685247 29 C 4.542485 5.063737 4.350694 5.133537 5.126948 30 C 4.240319 4.382976 3.849028 4.427667 4.660327 31 C 3.582974 3.107672 2.563062 3.125146 3.626326 32 H 3.131152 4.459871 5.200950 6.633322 7.613154 33 H 1.080502 2.856334 3.534144 4.814491 5.836257 34 H 4.356213 2.649698 1.924420 2.494256 3.084321 35 H 4.877932 2.750901 2.166504 1.092246 2.154858 36 H 8.146356 5.734954 5.870943 4.953720 5.683010 37 H 8.585744 6.496478 6.788208 6.305855 7.067056 38 H 10.039840 8.268221 8.516424 8.265805 8.884307 39 H 8.571498 7.230881 6.910090 7.064372 7.222586 40 H 6.821225 5.113475 4.611565 4.606917 4.795843 41 H 3.901108 3.806682 2.724624 3.870701 3.832641 42 H 5.366254 6.108286 5.433535 6.185308 6.094997 43 H 4.898287 5.065937 4.698263 5.102214 5.373640 44 H 2.737865 1.090471 2.189995 2.810322 4.228609 45 H 3.309942 1.090368 2.180618 2.759953 4.196959 46 H 6.016486 4.218962 2.780208 2.168967 1.091976 47 H 6.795740 4.716200 3.511133 2.172067 1.092418 48 H 5.800527 4.242681 2.824609 2.173870 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431563 0.000000 18 C 2.226656 1.365991 0.000000 19 C 7.735819 6.614555 5.703129 0.000000 20 C 3.596633 2.537713 1.474781 4.228432 0.000000 21 C 4.717822 3.034131 2.503672 3.719933 1.400115 22 C 5.973634 4.411302 3.775642 2.453723 2.420904 23 C 6.316970 5.203372 4.267367 1.435770 2.792663 24 C 5.537967 4.940060 3.764878 2.454341 2.420870 25 C 4.155084 3.757556 2.486897 3.720882 1.399666 26 C 3.866734 6.243960 5.750133 10.263158 6.751739 27 C 4.882536 7.242583 6.557865 10.505579 7.368151 28 C 6.138256 8.536144 7.911856 11.842124 8.749804 29 C 6.585529 8.991407 8.552828 12.885764 9.541880 30 C 5.873844 8.213345 7.955770 12.697779 9.081039 31 C 4.527389 6.847634 6.598364 11.453944 7.747891 32 H 6.802493 8.007739 7.101181 8.864868 7.175105 33 H 5.699474 7.614292 7.192182 11.223453 8.044129 34 H 2.460494 4.203558 3.183313 7.075473 3.778220 35 H 2.119919 4.266484 4.328758 9.791022 5.698875 36 H 3.490003 1.079742 2.208571 6.611858 2.939997 37 H 4.824375 2.751820 2.729247 4.584961 2.160945 38 H 6.860834 5.076738 4.649025 2.674680 3.403847 39 H 6.179163 5.876833 4.633558 2.675782 3.403879 40 H 3.776833 4.024339 2.686335 4.594387 2.150601 41 H 4.904615 7.145987 6.287246 9.749034 6.910718 42 H 7.650800 10.059193 9.630747 13.904825 10.613933 43 H 6.517100 8.771462 8.654391 13.588291 9.854600 44 H 3.359595 5.100595 4.953406 9.787543 6.059965 45 H 2.577004 3.930682 3.506876 8.028525 4.420644 46 H 2.772080 4.806661 4.205225 8.596658 5.106986 47 H 2.697531 4.499521 4.417352 9.471766 5.613311 48 H 3.440282 5.715779 5.413890 10.254710 6.541083 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407699 1.399502 0.000000 24 C 2.788491 2.425860 1.398916 0.000000 25 C 2.413840 2.788722 2.407838 1.386192 0.000000 26 C 8.010998 9.047634 9.001548 7.905090 6.701867 27 C 8.686024 9.588770 9.343788 8.134759 7.058202 28 C 10.069193 10.972263 10.704810 9.475885 8.423640 29 C 10.823520 11.826173 11.685755 10.512616 9.379061 30 C 10.297300 11.400195 11.422281 10.343418 9.120560 31 C 8.940430 10.067521 10.149479 9.121052 7.865909 32 H 7.940838 8.370725 8.084711 7.326612 6.840972 33 H 9.049494 10.004417 10.057160 9.163468 8.117336 34 H 5.100091 5.985216 5.821998 4.709009 3.526827 35 H 6.794150 8.062180 8.386188 7.534024 6.161433 36 H 2.940634 4.260642 5.272715 5.282428 4.282592 37 H 1.084449 2.133412 3.385705 3.872696 3.401469 38 H 2.147138 1.083889 2.156953 3.407498 3.872584 39 H 3.872469 3.407633 2.156399 1.083987 2.147778 40 H 3.395110 3.872254 3.390969 2.142661 1.083548 41 H 8.247405 9.035352 8.658404 7.396444 6.421558 42 H 11.901607 12.893215 12.724919 11.532224 10.420542 43 H 11.023581 12.178603 12.284228 11.251991 9.996532 44 H 7.002844 8.153631 8.468944 7.711418 6.486902 45 H 5.345556 6.431931 6.722534 6.015955 4.841688 46 H 6.464270 7.452128 7.324648 6.166458 4.934878 47 H 6.815850 7.974195 8.120262 7.150365 5.834217 48 H 7.845748 8.948597 8.942323 7.829885 6.547351 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385383 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381062 1.390394 0.000000 31 C 1.394832 2.378994 2.720760 2.393896 1.384246 32 H 5.568960 5.505309 6.288258 7.057273 7.108143 33 H 3.042796 3.526882 3.902300 3.891420 3.447422 34 H 3.197044 3.608762 4.993265 5.876853 5.635313 35 H 2.757521 4.039024 4.997639 5.054399 4.098467 36 H 7.297596 8.317771 9.606214 10.030983 9.208395 37 H 8.311479 9.126967 10.495560 11.135421 10.484958 38 H 10.020697 10.606671 11.991020 12.814698 12.342912 39 H 8.130298 8.175498 9.463900 10.593721 10.566193 40 H 5.893581 6.134883 7.479100 8.483987 8.316812 41 H 2.145781 1.081630 2.146199 3.402922 3.867553 42 H 3.907851 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377688 2.162441 1.083413 44 H 2.749413 3.989017 4.923999 4.982560 4.054359 45 H 3.461292 4.470115 5.690860 6.121092 5.429561 46 H 3.331727 3.677296 4.770280 5.476347 5.249064 47 H 4.010775 4.742773 5.667070 5.991054 5.427542 48 H 2.669007 3.205220 3.956704 4.271899 3.877616 31 32 33 34 35 31 C 0.000000 32 H 6.412069 0.000000 33 H 2.987294 4.162027 0.000000 34 H 4.435294 5.003679 4.922420 0.000000 35 H 2.822928 7.125260 4.725536 3.495851 0.000000 36 H 7.845149 8.821339 8.545004 5.243565 5.211519 37 H 9.106192 8.406890 9.229558 5.632946 6.807687 38 H 10.995659 9.122439 10.841319 7.007371 8.929683 39 H 9.420089 7.365896 9.435827 4.992200 8.071217 40 H 7.119906 6.480491 7.536288 2.746014 5.621742 41 H 3.366898 5.162855 4.105009 3.168302 4.521577 42 H 3.386793 7.817809 4.653647 6.930131 6.061865 43 H 2.135447 7.901386 3.969446 6.556946 4.571147 44 H 2.817805 5.160134 2.702983 3.630778 2.565760 45 H 4.112304 4.600694 3.799644 2.536249 3.067829 46 H 4.259303 7.383379 6.171847 2.656042 3.061276 47 H 4.434490 8.582502 6.759683 3.898262 2.513937 48 H 3.078520 7.835379 5.638829 3.749845 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.331784 0.000000 38 H 4.725043 2.457807 0.000000 39 H 6.293512 4.956638 4.302227 0.000000 40 H 4.749616 4.297545 4.956124 2.472548 0.000000 41 H 8.221806 8.799804 10.075570 7.334453 5.453015 42 H 11.094844 12.218485 13.886239 11.572677 9.505930 43 H 9.717345 11.127400 13.089435 11.527378 9.234742 44 H 5.991403 7.011098 8.953043 8.232271 6.063593 45 H 4.836904 5.456115 7.247321 6.587014 4.544822 46 H 5.817238 6.900460 8.478518 6.389192 4.049664 47 H 5.390929 7.003989 8.906818 7.563702 5.166718 48 H 6.713151 8.126353 9.938765 8.092247 5.706104 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950549 2.519191 0.000000 44 H 4.471733 5.979419 4.534238 0.000000 45 H 4.539660 7.176244 6.085340 1.772345 0.000000 46 H 3.516630 6.436420 6.083834 4.762092 4.409183 47 H 4.911314 6.910763 6.008445 4.910386 4.851271 48 H 3.562976 5.173337 4.576276 4.425062 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774330 1.771388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320323 0.0729956 0.0655002 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2484715696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.2060204156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000582 -0.000233 0.000353 Rot= 1.000000 0.000001 -0.000015 -0.000017 Ang= 0.00 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3515 3337. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2368 81. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438292 A.U. after 11 cycles NFock= 11 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 0.000008194 0.000011801 0.000022563 2 9 0.000000733 0.000001969 0.000002194 3 9 -0.000002257 0.000000128 0.000000316 4 8 -0.000003755 -0.000004069 0.000003532 5 7 0.000009440 -0.000016690 -0.000015236 6 7 -0.000000653 0.000002180 0.000004384 7 7 -0.000000095 -0.000000425 0.000001065 8 7 0.000007720 0.000006118 0.000004754 9 7 -0.015242560 0.008882074 -0.013703767 10 6 0.000001127 -0.000000739 0.000000811 11 6 -0.000001745 0.000007472 0.000005668 12 6 0.000002742 0.000009101 0.000005553 13 6 -0.000001071 0.000017202 0.000003346 14 6 -0.000000264 0.000020608 0.000003983 15 6 0.000009246 -0.000001903 0.000002829 16 6 0.000007706 -0.000021016 -0.000001344 17 6 -0.000015279 -0.000014486 -0.000004429 18 6 0.000014767 0.000009749 -0.000001865 19 6 0.014945612 -0.008712931 0.013433389 20 6 -0.000035439 0.000008535 -0.000028717 21 6 0.000042608 0.000002009 0.000072220 22 6 -0.000186201 0.000077352 0.000088227 23 6 0.000341528 -0.000202084 0.000309606 24 6 0.000046500 0.000005413 -0.000219637 25 6 0.000054260 -0.000059220 0.000015453 26 6 -0.000009464 -0.000016546 -0.000007018 27 6 0.000005806 0.000011015 0.000004555 28 6 0.000000944 0.000001103 -0.000000141 29 6 -0.000001030 0.000000952 0.000000534 30 6 0.000001485 0.000003592 0.000001661 31 6 -0.000002622 -0.000003080 -0.000001136 32 1 0.000001796 -0.000002171 -0.000000712 33 1 0.000002992 -0.000003034 -0.000002412 34 1 0.000002278 -0.000000049 -0.000006261 35 1 -0.000008008 -0.000010617 -0.000003008 36 1 -0.000002353 -0.000005296 -0.000000028 37 1 0.000009051 -0.000004783 0.000005630 38 1 0.000001275 0.000000187 -0.000007239 39 1 -0.000008613 -0.000002639 -0.000000319 40 1 0.000006290 -0.000003005 0.000005094 41 1 -0.000000773 -0.000000463 -0.000000776 42 1 -0.000000360 0.000001702 0.000000735 43 1 -0.000000550 0.000000842 0.000000744 44 1 -0.000000085 0.000000405 0.000003451 45 1 0.000003580 -0.000000579 0.000000649 46 1 -0.000001687 0.000000780 -0.000000252 47 1 -0.000001579 0.000001490 -0.000000154 48 1 -0.000001239 0.000002047 0.000001507 ------------------------------------------------------------------- Cartesian Forces: Max 0.015242560 RMS 0.002607595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022338696 RMS 0.001385771 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312159 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24703 -0.00002 0.00000 -0.00004 -0.00004 3.24699 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84017 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46164 -0.00001 0.00000 -0.00002 -0.00002 2.46162 R14 2.60713 -0.00001 0.00000 -0.00002 -0.00002 2.60711 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 0.00000 0.00000 0.00001 0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06405 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 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 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78693 -0.00003 0.00000 -0.00007 -0.00007 2.78686 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71224 R33 2.64583 0.00006 0.00000 0.00013 0.00013 2.64597 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61839 -0.00008 0.00000 -0.00017 -0.00017 2.61822 R36 2.04931 -0.00001 0.00000 -0.00001 -0.00001 2.04930 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64357 0.00016 0.00000 0.00035 0.00035 2.64392 R40 2.61952 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04761 0.00000 0.00000 -0.00001 -0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86187 0.00000 0.00000 0.00001 0.00001 1.86188 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25690 0.00000 0.00000 0.00000 0.00000 2.25690 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95815 -0.00001 0.00000 -0.00003 -0.00003 1.95812 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91430 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92945 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90789 0.00000 0.00000 0.00000 0.00000 1.90790 A26 1.92730 0.00000 0.00000 0.00000 0.00000 1.92730 A27 1.94380 0.00000 0.00000 0.00000 0.00000 1.94380 A28 1.92698 0.00001 0.00000 0.00001 0.00001 1.92700 A29 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A30 1.91491 0.00000 0.00000 -0.00001 -0.00001 1.91490 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88966 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14503 -0.00001 0.00000 -0.00001 -0.00001 2.14502 A41 2.15348 0.00000 0.00000 0.00001 0.00001 2.15349 A42 1.92608 -0.00001 0.00000 -0.00002 -0.00002 1.92606 A43 2.10993 0.00000 0.00000 0.00001 0.00001 2.10994 A44 2.24695 0.00000 0.00000 0.00001 0.00001 2.24697 A45 1.99278 0.00002 0.00000 0.00004 0.00004 1.99282 A46 2.08175 -0.00001 0.00000 -0.00001 -0.00001 2.08173 A47 2.20861 -0.00001 0.00000 -0.00002 -0.00002 2.20859 A48 2.11358 -0.00002 0.00000 -0.00005 -0.00005 2.11352 A49 2.09060 -0.00002 0.00000 -0.00005 -0.00005 2.09054 A50 2.07901 0.00005 0.00000 0.00011 0.00011 2.07911 A51 2.10652 0.00001 0.00000 0.00001 0.00001 2.10654 A52 2.10010 0.00001 0.00000 0.00001 0.00001 2.10011 A53 2.07641 -0.00001 0.00000 -0.00003 -0.00003 2.07638 A54 2.08828 -0.00005 0.00000 -0.00011 -0.00011 2.08817 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09520 0.00002 0.00000 0.00006 0.00006 2.09526 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09349 -0.00002 0.00000 -0.00003 -0.00003 2.09346 A59 2.09777 0.00004 0.00000 0.00008 0.00008 2.09786 A60 2.08846 -0.00005 0.00000 -0.00011 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2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14106 -0.00001 0.00000 -0.00002 -0.00002 3.14104 A85 3.14234 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D2 3.12725 0.00001 0.00000 0.00001 0.00001 3.12726 D3 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D4 -3.11312 0.00000 0.00000 0.00001 0.00001 -3.11312 D5 1.25113 0.00000 0.00000 0.00000 0.00000 1.25113 D6 -0.86315 0.00000 0.00000 0.00000 0.00000 -0.86315 D7 -2.96352 0.00000 0.00000 0.00000 0.00000 -2.96351 D8 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D9 3.08541 0.00000 0.00000 0.00001 0.00001 3.08542 D10 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D11 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D12 -3.07996 0.00000 0.00000 -0.00001 -0.00001 -3.07997 D13 0.06849 -0.00001 0.00000 -0.00001 -0.00001 0.06847 D14 -1.58851 0.00000 0.00000 -0.00001 -0.00001 -1.58852 D15 2.55295 0.00000 0.00000 -0.00001 -0.00001 2.55294 D16 0.50873 0.00000 0.00000 -0.00001 -0.00001 0.50872 D17 1.47797 0.00000 0.00000 0.00000 0.00000 1.47797 D18 -0.66375 0.00000 0.00000 0.00000 0.00000 -0.66375 D19 -2.70797 0.00000 0.00000 0.00000 0.00000 -2.70797 D20 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D21 3.13197 0.00000 0.00000 0.00000 0.00000 3.13197 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D24 0.00465 0.00000 0.00000 0.00000 0.00000 0.00465 D25 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D26 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00840 D27 -3.13533 -0.00001 0.00000 -0.00001 -0.00001 -3.13534 D28 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D29 -3.13638 0.00000 0.00000 -0.00001 -0.00001 -3.13639 D30 0.94554 0.00000 0.00000 0.00000 0.00000 0.94553 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09878 0.00000 0.00000 0.00000 0.00000 -1.09878 D33 3.07082 0.00000 0.00000 0.00000 0.00000 3.07081 D34 -1.08957 0.00000 0.00000 0.00001 0.00001 -1.08957 D35 1.02650 0.00000 0.00000 0.00000 0.00000 1.02650 D36 -1.11711 0.00000 0.00000 0.00000 0.00000 -1.11711 D37 1.00569 0.00000 0.00000 0.00001 0.00001 1.00569 D38 3.12176 0.00000 0.00000 0.00000 0.00000 3.12176 D39 -1.03992 0.00000 0.00000 0.00000 0.00000 -1.03992 D40 1.09199 0.00000 0.00000 0.00000 0.00000 1.09199 D41 -3.12832 0.00000 0.00000 0.00000 0.00000 -3.12832 D42 3.12957 0.00000 0.00000 0.00000 0.00000 3.12957 D43 -1.02171 0.00000 0.00000 0.00000 0.00000 -1.02171 D44 1.04117 0.00000 0.00000 0.00000 0.00000 1.04117 D45 1.02522 0.00000 0.00000 0.00000 0.00000 1.02522 D46 -3.12606 0.00000 0.00000 0.00000 0.00000 -3.12606 D47 -1.06318 0.00000 0.00000 0.00000 0.00000 -1.06318 D48 -0.02929 -0.00001 0.00000 -0.00002 -0.00002 -0.02931 D49 -3.13867 0.00000 0.00000 -0.00001 -0.00001 -3.13868 D50 2.04340 -0.00001 0.00000 -0.00002 -0.00002 2.04338 D51 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0.00000 0.00000 0.00000 -0.01446 D70 3.13770 0.00000 0.00000 0.00001 0.00001 3.13771 D71 3.10457 0.00000 0.00000 -0.00001 -0.00001 3.10457 D72 -0.02645 0.00000 0.00000 -0.00001 -0.00001 -0.02646 D73 2.84003 -0.00003 0.00000 -0.00007 -0.00007 2.83996 D74 -0.29971 -0.00003 0.00000 -0.00007 -0.00007 -0.29978 D75 -0.31261 -0.00003 0.00000 -0.00007 -0.00007 -0.31268 D76 2.83083 -0.00003 0.00000 -0.00007 -0.00007 2.83076 D77 3.13205 0.00000 0.00000 0.00000 0.00000 3.13205 D78 -0.02845 0.00000 0.00000 0.00000 0.00000 -0.02845 D79 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11130 0.00000 0.00000 0.00000 0.00000 3.11130 D81 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00780 0.00000 0.00000 0.00000 0.00000 0.00781 D84 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14013 D85 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D86 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D87 -3.11582 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 3.10827 D107 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D108 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00399 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 0.00039 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13218 0.00000 0.00000 0.00000 0.00000 3.13217 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.022339 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032975 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.408327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993761 7.922552 6.673869 2 9 0 -2.011113 10.813587 2.838600 3 9 0 2.401779 9.473552 -0.008043 4 8 0 1.072444 8.392339 4.463386 5 7 0 1.121702 11.162770 5.087403 6 7 0 2.148899 10.897305 5.925807 7 7 0 2.715643 12.532654 4.470099 8 7 0 -0.510394 7.359636 6.486093 9 7 0 3.778841 4.297806 11.973377 10 6 0 3.075791 11.743380 5.516739 11 6 0 1.480148 12.132868 4.228072 12 6 0 -0.103216 10.394456 5.143561 13 6 0 -0.065066 9.168270 4.190290 14 6 0 -1.365509 8.318442 4.370584 15 6 0 -1.374662 7.103494 3.431646 16 6 0 -1.498366 7.858001 5.798778 17 6 0 -2.209735 7.232598 8.038272 18 6 0 -0.890496 7.007423 7.764701 19 6 0 2.999253 4.752467 11.272336 20 6 0 0.110689 6.431903 8.681911 21 6 0 -0.112820 6.391972 10.063564 22 6 0 0.828598 5.839145 10.916632 23 6 0 2.019288 5.322857 10.392406 24 6 0 2.258404 5.365484 9.014550 25 6 0 1.307546 5.917129 8.170247 26 6 0 0.058588 9.653400 2.748512 27 6 0 1.182523 9.327206 1.991731 28 6 0 1.305458 9.802975 0.696425 29 6 0 0.343954 10.604749 0.104002 30 6 0 -0.783026 10.936471 0.847689 31 6 0 -0.904208 10.459770 2.141600 32 1 0 4.043908 11.797461 5.994070 33 1 0 0.818409 12.511945 3.462640 34 1 0 0.912829 7.953513 5.317895 35 1 0 -2.220473 8.956228 4.135497 36 1 0 -2.758515 7.017472 8.942931 37 1 0 -1.020692 6.810599 10.483724 38 1 0 0.650067 5.813622 11.985404 39 1 0 3.182035 4.966169 8.611482 40 1 0 1.486813 5.946459 7.102040 41 1 0 1.956937 8.707464 2.423157 42 1 0 0.475075 10.959565 -0.910962 43 1 0 -1.567171 11.560524 0.436035 44 1 0 -0.942075 11.046271 4.897433 45 1 0 -0.211781 10.058910 6.175319 46 1 0 -0.494145 6.483113 3.611169 47 1 0 -2.270182 6.500683 3.599091 48 1 0 -1.367581 7.426349 2.388196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902343 0.000000 3 F 8.727279 5.419657 0.000000 4 O 4.651984 4.243901 4.788510 0.000000 5 N 5.472926 3.872153 5.518661 2.840266 0.000000 6 N 5.987963 5.181077 6.107504 3.093911 1.352231 7 N 7.662045 5.287646 5.432345 4.454476 2.190502 8 N 2.553281 5.242723 7.424500 2.768248 4.368512 9 N 9.332294 12.626287 13.123989 8.971608 10.079918 10 C 7.264787 5.823533 6.010793 4.043813 2.083244 11 C 6.612454 3.982466 5.085866 3.770034 1.344628 12 C 4.099683 3.021355 5.801903 2.419356 1.447025 13 C 4.036983 2.884655 4.878987 1.403773 2.488223 14 C 2.848342 2.998254 5.890595 2.440838 3.845809 15 C 3.715420 3.810717 5.631175 2.951937 5.044906 16 C 1.733827 4.214387 7.179158 2.945820 4.276951 17 C 1.718234 6.316607 9.541023 4.989740 5.937368 18 C 2.539901 6.325278 8.794112 4.082867 5.337019 19 C 8.192164 11.531212 12.243062 7.957579 9.103328 20 C 3.986461 7.605622 9.487677 4.750182 6.026917 21 C 4.704522 8.680686 10.828509 6.063688 7.003337 22 C 6.078820 9.902709 11.620342 6.944253 7.899798 23 C 6.761405 10.171147 11.204638 6.743257 7.940611 24 C 6.293061 9.276474 9.914835 5.592982 7.093877 25 C 4.976154 7.963370 8.984983 4.463492 6.087299 26 C 5.265083 2.374408 3.622358 2.357747 2.979735 27 C 6.429371 3.622959 2.346721 2.644838 3.599469 28 C 7.599283 4.075523 1.344141 4.029166 4.600379 29 C 7.842045 3.614966 2.350915 4.942639 5.074501 30 C 6.922097 2.342439 3.607685 4.794647 4.653426 31 C 5.598675 1.355077 4.064867 3.684035 3.643662 32 H 8.062619 6.898426 6.642477 4.771524 3.124767 33 H 6.775482 3.358577 4.876939 4.247020 2.133569 34 H 4.135343 4.782924 5.735251 0.973771 3.224295 35 H 2.847769 2.274985 6.229106 3.356902 4.116441 36 H 2.454212 7.227168 10.619835 6.052507 6.863285 37 H 4.432205 8.686356 11.352612 6.567160 7.256137 38 H 6.777719 10.758511 12.661214 7.962973 8.741753 39 H 7.115827 9.720455 9.758151 5.778903 7.420375 40 H 4.915670 7.355361 7.989419 3.621674 5.603745 41 H 6.572218 4.511515 2.587568 2.245923 3.718111 42 H 8.876144 4.501295 2.595320 5.985910 6.036539 43 H 7.360745 2.554861 4.506131 5.764071 5.387343 44 H 4.137966 2.331475 6.141539 3.360065 2.075774 45 H 3.542878 3.865337 6.738495 2.712454 2.044565 46 H 4.207160 4.653070 5.516140 2.612589 5.166180 47 H 3.464034 4.387096 6.608826 3.936816 5.954410 48 H 4.610603 3.477122 4.913357 3.345635 5.238615 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.461039 6.421189 0.000000 9 N 9.098527 11.191170 7.608063 0.000000 10 C 1.319965 1.359454 5.746093 9.880234 0.000000 11 C 2.203668 1.320929 5.643108 11.254419 2.087688 12 C 2.436553 3.601584 3.343400 9.944139 3.473463 13 C 3.302003 4.373753 2.956381 9.953567 4.272662 14 C 4.628209 5.867307 2.475058 10.021593 5.724423 15 C 5.747114 6.876391 3.184685 10.362994 6.758896 16 C 4.749321 6.432391 1.302635 8.868460 6.008214 17 C 6.073736 8.067329 2.305028 7.743455 7.392027 18 C 5.267887 7.374742 1.379626 6.845268 6.573739 19 C 8.189475 10.338384 6.482520 1.142774 9.055695 20 C 5.629407 7.857755 2.463340 5.370611 6.857254 21 C 6.521842 8.774681 3.727296 4.814348 7.712226 22 C 7.227483 9.482711 4.871803 3.492330 8.310759 23 C 7.144352 9.356271 5.080063 2.578028 8.130894 24 C 6.336668 8.498790 4.246878 3.493755 7.319861 25 C 5.526982 7.709669 2.867422 4.815943 6.641761 26 C 4.001488 4.279475 4.422060 11.296938 4.597240 27 C 4.344657 4.332166 5.190047 11.474710 4.674189 28 C 5.408825 4.866249 6.541214 12.790393 5.489506 29 C 6.102199 5.329589 7.210531 13.872925 6.169046 30 C 5.863873 5.283024 6.682790 13.735481 6.110778 31 C 4.881918 4.777245 5.351686 12.512577 5.373975 32 H 2.099047 2.151112 6.377934 9.595165 1.080750 33 H 3.231789 2.148232 6.119909 12.192985 3.147346 34 H 3.250129 4.993739 1.934668 8.116259 4.368184 35 H 5.105331 6.104755 3.316441 10.914442 6.142187 36 H 6.945420 8.966040 3.347712 7.701767 8.253007 37 H 6.893626 9.103066 4.067296 5.618604 8.110761 38 H 8.050406 10.290375 5.829172 3.476646 9.104383 39 H 6.592313 8.638303 4.886716 3.479256 7.451128 40 H 5.131545 7.198270 2.522953 5.630398 6.216295 41 H 4.135313 4.404280 4.940832 10.675726 4.476480 42 H 7.038962 6.037431 8.285353 14.876159 6.978068 43 H 6.662329 5.963321 7.440930 14.643674 6.885062 44 H 3.260961 3.971253 4.037508 10.858076 4.124652 45 H 2.517533 4.194878 2.733465 9.095760 3.752239 46 H 5.641660 6.901989 3.005619 9.641603 6.636720 47 H 6.653734 7.874121 3.488472 10.562766 7.729339 48 H 6.076830 6.861588 4.187121 11.320298 6.940324 11 12 13 14 15 11 C 0.000000 12 C 2.523339 0.000000 13 C 3.343345 1.553612 0.000000 14 C 4.761085 2.549649 1.563927 0.000000 15 C 5.837708 3.921435 2.560055 1.535508 0.000000 16 C 5.441798 2.968057 2.521585 1.506451 2.487548 17 C 7.221185 4.776413 4.811798 3.917105 4.683484 18 C 6.663174 4.354558 4.257582 3.669392 4.361079 19 C 10.315021 8.889277 8.890711 8.910753 9.280888 20 C 7.362955 5.316719 5.262438 4.932112 5.497507 21 C 8.339569 6.342429 6.496573 6.139262 6.788287 22 C 9.207188 7.412657 7.558134 7.335651 7.904299 23 C 9.201410 7.601086 7.589333 7.529457 7.946178 24 C 8.325476 6.771437 6.567586 6.589319 6.883942 25 C 7.362469 5.585475 5.319215 5.229624 5.572795 26 C 3.218337 2.512291 1.526226 2.537969 3.003813 27 C 3.600214 3.567377 2.532864 3.628914 3.682043 28 C 4.234554 4.702257 3.806347 4.778843 4.685261 29 C 4.542470 5.063727 4.350691 5.133535 5.126952 30 C 4.240320 4.382971 3.849023 4.427657 4.660319 31 C 3.582984 3.107671 2.563057 3.125133 3.626311 32 H 3.131152 4.459868 5.200955 6.633331 7.613162 33 H 1.080502 2.856335 3.534142 4.814492 5.836253 34 H 4.356211 2.649705 1.924423 2.494272 3.084328 35 H 4.877931 2.750904 2.166506 1.092246 2.154861 36 H 8.146376 5.734967 5.870963 4.953721 5.683020 37 H 8.585682 6.496394 6.788162 6.305789 7.067028 38 H 10.039826 8.268149 8.516389 8.265722 8.884260 39 H 8.571598 7.230882 6.910012 7.064213 7.222351 40 H 6.821392 5.113561 4.611581 4.606831 4.795681 41 H 3.901082 3.806675 2.724628 3.870718 3.832665 42 H 5.366235 6.108275 5.433532 6.185306 6.095003 43 H 4.898293 5.065933 4.698258 5.102199 5.373626 44 H 2.737865 1.090471 2.189996 2.810324 4.228611 45 H 3.309940 1.090368 2.180621 2.759962 4.196965 46 H 6.016489 4.218964 2.780209 2.168967 1.091976 47 H 6.795742 4.716206 3.511136 2.172068 1.092418 48 H 5.800520 4.242677 2.824602 2.173866 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431565 0.000000 18 C 2.226621 1.365993 0.000000 19 C 7.735164 6.613908 5.702498 0.000000 20 C 3.596563 2.537666 1.474743 4.227838 0.000000 21 C 4.717772 3.034059 2.503664 3.719423 1.400184 22 C 5.973522 4.411138 3.775557 2.453393 2.420896 23 C 6.316824 5.203239 4.267252 1.435254 2.792585 24 C 5.537793 4.939990 3.764791 2.454026 2.420863 25 C 4.154996 3.757544 2.486885 3.720385 1.399736 26 C 3.866741 6.243968 5.750139 10.262662 6.751739 27 C 4.882554 7.242613 6.557894 10.505159 7.368182 28 C 6.138270 8.536166 7.911879 11.841725 8.749833 29 C 6.585533 8.991405 8.552831 12.885321 9.541885 30 C 5.873838 8.213321 7.955753 12.697275 9.081018 31 C 4.527381 6.847611 6.598344 11.453412 7.747864 32 H 6.802521 8.007795 7.101263 8.864724 7.175229 33 H 5.699490 7.614300 7.192207 11.223054 8.044163 34 H 2.460535 4.203638 3.183382 7.074972 3.778271 35 H 2.119917 4.266458 4.328718 9.790384 5.698808 36 H 3.490009 1.079744 2.208580 6.611223 2.939958 37 H 4.824307 2.751752 2.729245 4.584514 2.161009 38 H 6.860728 5.076594 4.648960 2.674545 3.403861 39 H 6.179009 5.876772 4.633493 2.675672 3.403895 40 H 3.776741 4.024320 2.686328 4.593960 2.150667 41 H 4.904644 7.146041 6.287297 9.748661 6.910775 42 H 7.650803 10.059189 9.630750 13.904399 10.613940 43 H 6.517087 8.771421 8.654360 13.587762 9.854564 44 H 3.359606 5.100582 4.953401 9.787003 6.059949 45 H 2.577030 3.930706 3.506902 8.027992 4.420652 46 H 2.772077 4.806685 4.205214 8.596072 5.106943 47 H 2.697524 4.499520 4.417310 9.471108 5.613228 48 H 3.440275 5.715778 5.413863 10.254113 6.541028 21 22 23 24 25 21 C 0.000000 22 C 1.385500 0.000000 23 C 2.407702 1.399682 0.000000 24 C 2.788694 2.426235 1.399100 0.000000 25 C 2.414035 2.788925 2.407846 1.386106 0.000000 26 C 8.011010 9.047632 9.001503 7.904976 6.701853 27 C 8.686080 9.588831 9.343785 8.134663 7.058209 28 C 10.069247 10.972327 10.704814 9.475792 8.423646 29 C 10.823539 11.826192 11.685734 10.512510 9.379051 30 C 10.297281 11.400161 11.422226 10.343298 9.120534 31 C 8.940402 10.067471 10.149409 9.120927 7.865878 32 H 7.940937 8.370864 8.084858 7.326776 6.841178 33 H 9.049500 10.004417 10.057174 9.163471 8.117414 34 H 5.100171 5.985274 5.821964 4.708899 3.526837 35 H 6.794085 8.062062 8.386052 7.533853 6.161352 36 H 2.940539 4.260438 5.272580 5.282393 4.282599 37 H 1.084441 2.133308 3.385733 3.872892 3.401639 38 H 2.147080 1.083881 2.157141 3.407866 3.872778 39 H 3.872664 3.408000 2.156593 1.083979 2.147725 40 H 3.395281 3.872451 3.391006 2.142564 1.083543 41 H 8.247498 9.035460 8.658429 7.396362 6.421583 42 H 11.901629 12.893242 12.724905 11.532121 10.420535 43 H 11.023537 12.178538 12.284156 11.251865 9.996496 44 H 7.002791 8.153540 8.468877 7.711359 6.486926 45 H 5.345528 6.431862 6.722476 6.015920 4.841739 46 H 6.464296 7.452123 7.324529 6.166210 4.934737 47 H 6.815823 7.974113 8.120096 7.150102 5.834050 48 H 7.845740 8.948555 8.942200 7.829655 6.547226 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442890 2.786028 2.381063 1.390394 0.000000 31 C 1.394831 2.378994 2.720760 2.393895 1.384245 32 H 5.568969 5.505306 6.288252 7.057274 7.108153 33 H 3.042793 3.526856 3.902266 3.891394 3.447416 34 H 3.197041 3.608757 4.993260 5.876848 5.635308 35 H 2.757517 4.039027 4.997638 5.054390 4.098450 36 H 7.297604 8.317802 9.606236 10.030979 9.208369 37 H 8.311430 9.126960 10.495547 11.135370 10.484869 38 H 10.020675 10.606709 11.991060 12.814691 12.342853 39 H 8.130220 8.175438 9.463845 10.593654 10.566111 40 H 5.893593 6.134924 7.479137 8.484004 8.316808 41 H 2.145782 1.081630 2.146199 3.402923 3.867554 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377688 2.162441 1.083413 44 H 2.749414 3.989010 4.923987 4.982548 4.054353 45 H 3.461293 4.470110 5.690852 6.121084 5.429556 46 H 3.331728 3.677317 4.770302 5.476359 5.249064 47 H 4.010770 4.742785 5.667080 5.991053 5.427528 48 H 2.668996 3.205226 3.956713 4.271899 3.877605 31 32 33 34 35 31 C 0.000000 32 H 6.412081 0.000000 33 H 2.987302 4.162027 0.000000 34 H 4.435290 5.003679 4.922416 0.000000 35 H 2.822909 7.125263 4.725533 3.495867 0.000000 36 H 7.845124 8.821397 8.545011 5.243647 5.211496 37 H 9.106099 8.406899 9.229478 5.632987 6.807583 38 H 10.995587 9.122531 10.841281 7.007414 8.929559 39 H 9.420001 7.366154 9.435891 4.992118 8.071066 40 H 7.119896 6.480783 7.536418 2.746069 5.621660 41 H 3.366899 5.162843 4.104978 3.168298 4.521587 42 H 3.386792 7.817807 4.653617 6.930126 6.061856 43 H 2.135446 7.901398 3.969449 6.556941 4.571124 44 H 2.817805 5.160129 2.702986 3.630786 2.565761 45 H 4.112303 4.600685 3.799645 2.536261 3.067838 46 H 4.259294 7.383389 6.171845 2.656044 3.061279 47 H 4.434472 8.582512 6.759681 3.898277 2.513942 48 H 3.078501 7.835378 5.638818 3.749841 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.331710 0.000000 38 H 4.724863 2.457731 0.000000 39 H 6.293476 4.956825 4.302602 0.000000 40 H 4.749607 4.297686 4.956313 2.472481 0.000000 41 H 8.221863 8.799836 10.075654 7.334407 5.453083 42 H 11.094838 12.218433 13.886239 11.572614 9.505948 43 H 9.717299 11.127285 13.089345 11.527290 9.234726 44 H 5.991388 7.010974 8.952925 8.232259 6.063652 45 H 4.836928 5.456025 7.247230 6.587024 4.544918 46 H 5.817268 6.900472 8.478517 6.388940 4.049491 47 H 5.390934 7.003959 8.906748 7.563430 5.166510 48 H 6.713153 8.126318 9.938722 8.092020 5.705958 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950550 2.519191 0.000000 44 H 4.471726 5.979405 4.534233 0.000000 45 H 4.539655 7.176234 6.085335 1.772345 0.000000 46 H 3.516662 6.436434 6.083828 4.762093 4.409186 47 H 4.911338 6.910764 6.008422 4.910390 4.851283 48 H 3.562990 5.173340 4.576262 4.425060 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774330 1.771387 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321789 0.0730473 0.0655516 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1276806884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0852194680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000504 0.000265 -0.000396 Rot= 1.000000 -0.000002 0.000016 0.000015 Ang= 0.00 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3618 148. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2713 2638. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390340 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000036313 -0.000023107 2 9 0.000001299 0.000003496 0.000000016 3 9 0.000000786 -0.000000589 -0.000002022 4 8 0.000000853 0.000003011 -0.000006627 5 7 0.000011557 -0.000014267 -0.000015513 6 7 -0.000001559 0.000003626 0.000002610 7 7 0.000003373 0.000001191 0.000001200 8 7 -0.000005137 0.000022082 0.000002955 9 7 0.029604463 -0.017257722 0.026608105 10 6 0.000001297 0.000000135 -0.000000121 11 6 -0.000002942 0.000004256 0.000007859 12 6 -0.000000060 0.000006053 0.000005967 13 6 -0.000005901 0.000010772 0.000005042 14 6 0.000000468 0.000015822 0.000007646 15 6 0.000010494 0.000003773 -0.000000040 16 6 -0.000028967 -0.000006745 -0.000013689 17 6 0.000013223 -0.000025890 -0.000009292 18 6 -0.000022602 0.000008589 0.000011472 19 6 -0.029026527 0.016916981 -0.026092276 20 6 0.000061116 -0.000038607 0.000052759 21 6 -0.000045839 0.000071957 -0.000131126 22 6 0.000361862 -0.000159402 -0.000173821 23 6 -0.000665517 0.000387270 -0.000604666 24 6 -0.000086649 -0.000005220 0.000424444 25 6 -0.000141589 0.000035364 -0.000041652 26 6 -0.000006899 -0.000015416 -0.000004579 27 6 0.000005062 0.000012007 0.000003393 28 6 -0.000002430 0.000001983 0.000001369 29 6 0.000000115 0.000000634 -0.000000097 30 6 0.000000522 0.000003888 0.000001861 31 6 -0.000002892 -0.000003198 -0.000000602 32 1 0.000002000 -0.000002093 -0.000000732 33 1 0.000002776 -0.000003224 -0.000002389 34 1 -0.000007548 -0.000008268 0.000007456 35 1 -0.000007609 -0.000010897 -0.000004335 36 1 0.000003527 -0.000006655 -0.000003697 37 1 -0.000016250 0.000010022 -0.000012439 38 1 0.000000414 -0.000001939 0.000012585 39 1 0.000010087 -0.000009620 -0.000004618 40 1 -0.000013901 0.000007946 -0.000012609 41 1 -0.000001357 -0.000000581 0.000000012 42 1 -0.000000324 0.000001709 0.000000517 43 1 -0.000000578 0.000000925 0.000000614 44 1 0.000000059 0.000000636 0.000003479 45 1 0.000002702 -0.000002988 -0.000000557 46 1 -0.000001500 0.000000503 0.000000177 47 1 -0.000001749 0.000002169 0.000001120 48 1 -0.000000835 0.000000210 -0.000002051 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604463 RMS 0.005064290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043384852 RMS 0.002691349 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312143 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27644 R2 3.24699 0.00004 0.00000 0.00004 0.00004 3.24703 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84017 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46162 0.00002 0.00000 0.00002 0.00002 2.46164 R14 2.60711 0.00001 0.00000 0.00002 0.00002 2.60713 R15 2.15953 0.04338 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 -0.00001 0.00000 -0.00001 -0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06405 0.00000 0.00000 0.00000 0.00000 2.06404 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 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 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78686 0.00006 0.00000 0.00007 0.00007 2.78693 R32 2.71224 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64597 -0.00012 0.00000 -0.00013 -0.00013 2.64583 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61822 0.00015 0.00000 0.00017 0.00017 2.61839 R36 2.04930 0.00001 0.00000 0.00002 0.00002 2.04931 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64392 -0.00030 0.00000 -0.00035 -0.00035 2.64357 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61952 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04760 0.00001 0.00000 0.00001 0.00001 2.04761 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86188 -0.00001 0.00000 -0.00001 -0.00001 1.86187 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25690 0.00000 0.00000 0.00000 0.00000 2.25690 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95812 0.00002 0.00000 0.00003 0.00003 1.95815 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89750 0.00000 0.00000 0.00000 0.00000 1.89751 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91430 A22 1.92945 -0.00001 0.00000 -0.00001 -0.00001 1.92945 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0.00011 2.08846 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10629 -0.00001 0.00000 -0.00001 -0.00001 2.10628 A64 2.08504 -0.00001 0.00000 -0.00001 -0.00001 2.08503 A65 2.09183 0.00002 0.00000 0.00003 0.00003 2.09186 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 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-0.00001 -0.00001 3.10826 D107 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13311 D108 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13217 0.00000 0.00000 0.00000 0.00000 3.13217 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D123 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00848 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032974 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.067405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994335 7.923031 6.673250 2 9 0 -2.011186 10.813963 2.837990 3 9 0 2.401924 9.473632 -0.008178 4 8 0 1.072040 8.392499 4.463105 5 7 0 1.121436 11.162931 5.087113 6 7 0 2.148533 10.897403 5.925621 7 7 0 2.715532 12.532708 4.469962 8 7 0 -0.511003 7.359932 6.485649 9 7 0 3.796291 4.287148 11.989791 10 6 0 3.075523 11.743415 5.516641 11 6 0 1.480033 12.133002 4.227815 12 6 0 -0.103542 10.394702 5.143156 13 6 0 -0.065385 9.168512 4.189894 14 6 0 -1.365900 8.318774 4.370068 15 6 0 -1.375047 7.103823 3.431135 16 6 0 -1.498902 7.858360 5.798257 17 6 0 -2.210421 7.233030 8.037722 18 6 0 -0.891181 7.007754 7.764251 19 6 0 2.998689 4.752361 11.272494 20 6 0 0.109944 6.432167 8.681544 21 6 0 -0.113543 6.392287 10.063131 22 6 0 0.827913 5.839361 10.916242 23 6 0 2.018440 5.322999 10.392199 24 6 0 2.257522 5.365565 9.014522 25 6 0 1.306735 5.917274 8.170038 26 6 0 0.058448 9.653632 2.748127 27 6 0 1.182442 9.327366 1.991466 28 6 0 1.305548 9.803127 0.696173 29 6 0 0.344162 10.604966 0.103647 30 6 0 -0.782877 10.936762 0.847214 31 6 0 -0.904230 10.460069 2.141112 32 1 0 4.043596 11.797432 5.994068 33 1 0 0.818396 12.512118 3.462315 34 1 0 0.912299 7.953685 5.317604 35 1 0 -2.220803 8.956611 4.134900 36 1 0 -2.759271 7.017952 8.942348 37 1 0 -1.021387 6.811006 10.483279 38 1 0 0.649356 5.813896 11.985019 39 1 0 3.181143 4.966146 8.611514 40 1 0 1.486081 5.946524 7.101835 41 1 0 1.956769 8.707573 2.422975 42 1 0 0.475416 10.959775 -0.911303 43 1 0 -1.566935 11.560868 0.435476 44 1 0 -0.942332 11.046576 4.896944 45 1 0 -0.212231 10.059166 6.174904 46 1 0 -0.494587 6.483385 3.610740 47 1 0 -2.270622 6.501071 3.598506 48 1 0 -1.367854 7.426669 2.387683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902375 0.000000 3 F 8.727283 5.419659 0.000000 4 O 4.651941 4.243909 4.788508 0.000000 5 N 5.472875 3.872164 5.518639 2.840268 0.000000 6 N 5.987899 5.181089 6.107479 3.093919 1.352230 7 N 7.661996 5.287653 5.432313 4.454486 2.190503 8 N 2.553276 5.242737 7.424463 2.768195 4.368473 9 N 9.359372 12.652333 13.145156 8.995913 10.103375 10 C 7.264726 5.823543 6.010763 4.043825 2.083245 11 C 6.612412 3.982473 5.085840 3.770038 1.344628 12 C 4.099638 3.021369 5.801894 2.419356 1.447027 13 C 4.036958 2.884665 4.878988 1.403772 2.488224 14 C 2.848344 2.998270 5.890606 2.440828 3.845807 15 C 3.715441 3.810726 5.631198 2.951929 5.044904 16 C 1.733815 4.214404 7.179153 2.945790 4.276925 17 C 1.718257 6.316643 9.540993 4.989671 5.937297 18 C 2.539936 6.325321 8.794075 4.082809 5.336965 19 C 8.192834 11.531813 12.243369 7.958037 9.103758 20 C 3.986536 7.605685 9.487621 4.750133 6.026871 21 C 4.704619 8.680722 10.828367 6.063560 7.003212 22 C 6.079000 9.902792 11.620171 6.944141 7.899702 23 C 6.761558 10.171265 11.204582 6.743268 7.940614 24 C 6.293186 9.276661 9.914947 5.593129 7.093989 25 C 4.976208 7.963473 8.985006 4.463539 6.087338 26 C 5.265079 2.374410 3.622361 2.357748 2.979729 27 C 6.429364 3.622959 2.346723 2.644837 3.599452 28 C 7.599290 4.075523 1.344142 4.029165 4.600361 29 C 7.842067 3.614965 2.350916 4.942639 5.074487 30 C 6.922126 2.342438 3.607686 4.794649 4.653419 31 C 5.598694 1.355076 4.064869 3.684038 3.643661 32 H 8.062552 6.898436 6.642446 4.771537 3.124768 33 H 6.775452 3.358578 4.876913 4.247020 2.133568 34 H 4.135277 4.782932 5.735257 0.973778 3.224303 35 H 2.847782 2.275009 6.229126 3.356897 4.116445 36 H 2.454227 7.227207 10.619803 6.052433 6.863205 37 H 4.432319 8.686415 11.352502 6.567043 7.256001 38 H 6.777892 10.758591 12.661040 7.962854 8.741632 39 H 7.115938 9.720639 9.758264 5.779058 7.420508 40 H 4.915729 7.355488 7.989465 3.621757 5.603836 41 H 6.572197 4.511516 2.587569 2.245917 3.718091 42 H 8.876172 4.501294 2.595320 5.985910 6.036523 43 H 7.360785 2.554859 4.506132 5.764074 5.387340 44 H 4.137936 2.331491 6.141533 3.360065 2.075775 45 H 3.542813 3.865352 6.738484 2.712451 2.044567 46 H 4.207172 4.653076 5.516151 2.612577 5.166175 47 H 3.464071 4.387109 6.608856 3.936803 5.954406 48 H 4.610630 3.477127 4.913393 3.345637 5.238621 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.460993 6.421147 0.000000 9 N 9.120566 11.211829 7.634812 0.000000 10 C 1.319966 1.359454 5.746047 9.900357 0.000000 11 C 2.203666 1.320930 5.643070 11.277001 2.087688 12 C 2.436555 3.601588 3.343373 9.969319 3.473466 13 C 3.302006 4.373757 2.956354 9.978910 4.272667 14 C 4.628208 5.867308 2.475057 10.048004 5.724424 15 C 5.747115 6.876394 3.184685 10.388791 6.758899 16 C 4.749293 6.432367 1.302645 8.895376 6.008188 17 C 6.073639 8.067250 2.305008 7.770306 7.391930 18 C 5.267808 7.374676 1.379634 6.872355 6.573658 19 C 8.189833 10.338685 6.483151 1.169233 9.055969 20 C 5.629324 7.857678 2.463387 5.397662 6.857158 21 C 6.521660 8.774507 3.727290 4.840498 7.712022 22 C 7.227318 9.482538 4.871856 3.517547 8.310553 23 C 7.144314 9.356213 5.080188 2.605003 8.130819 24 C 6.336751 8.498866 4.247049 3.518951 7.319922 25 C 5.526999 7.709685 2.867508 4.842076 6.641765 26 C 4.001486 4.279473 4.422036 11.321615 4.597239 27 C 4.344643 4.332150 5.190012 11.497934 4.674174 28 C 5.408806 4.866225 6.541184 12.813103 5.489484 29 C 6.102184 5.329567 7.210513 13.896489 6.169028 30 C 5.863867 5.283012 6.682782 13.760202 6.110768 31 C 4.881919 4.777243 5.351680 12.537795 5.373975 32 H 2.099048 2.151112 6.377886 9.613231 1.080750 33 H 3.231787 2.148233 6.119875 12.216212 3.147346 34 H 3.250144 4.993756 1.934595 8.141190 4.368204 35 H 5.105336 6.104763 3.316447 10.941143 6.142194 36 H 6.945310 8.965949 3.347691 7.727844 8.252895 37 H 6.893423 9.102879 4.067291 5.643531 8.110537 38 H 8.050210 10.290170 5.829213 3.497739 9.104141 39 H 6.592429 8.638409 4.886866 3.500314 7.451226 40 H 5.131620 7.198342 2.523044 5.655325 6.216358 41 H 4.135294 4.404263 4.940784 10.698035 4.476463 42 H 7.038944 6.037404 8.285335 14.899341 6.978045 43 H 6.662326 5.963311 7.440931 14.668789 6.885055 44 H 3.260962 3.971256 4.037495 10.883606 4.124653 45 H 2.517537 4.194882 2.733439 9.121258 3.752243 46 H 5.641658 6.901987 3.005613 9.666622 6.636720 47 H 6.653730 7.874123 3.488481 10.588793 7.729338 48 H 6.076839 6.861600 4.187120 11.345724 6.940336 11 12 13 14 15 11 C 0.000000 12 C 2.523340 0.000000 13 C 3.343346 1.553611 0.000000 14 C 4.761083 2.549645 1.563923 0.000000 15 C 5.837707 3.921432 2.560053 1.535508 0.000000 16 C 5.441775 2.968033 2.521567 1.506450 2.487555 17 C 7.221120 4.776361 4.811762 3.917109 4.683501 18 C 6.663124 4.354531 4.257563 3.669415 4.361106 19 C 10.315410 8.889805 8.891241 8.911364 9.281478 20 C 7.362905 5.316714 5.262437 4.932162 5.497555 21 C 8.339437 6.342365 6.496511 6.139276 6.788302 22 C 9.207075 7.412642 7.558107 7.335713 7.904347 23 C 9.201394 7.601147 7.589393 7.529573 7.946288 24 C 8.325578 6.771581 6.567749 6.589504 6.884134 25 C 7.362502 5.585541 5.319287 5.229718 5.572886 26 C 3.218331 2.512287 1.526227 2.537973 3.003820 27 C 3.600196 3.567367 2.532862 3.628919 3.682057 28 C 4.234531 4.702249 3.806347 4.778854 4.685280 29 C 4.542450 5.063723 4.350694 5.133550 5.126973 30 C 4.240308 4.382972 3.849028 4.427672 4.660337 31 C 3.582980 3.107675 2.563062 3.125145 3.626322 32 H 3.131152 4.459872 5.200961 6.633331 7.613165 33 H 1.080502 2.856334 3.534140 4.814489 5.836251 34 H 4.356221 2.649704 1.924422 2.494254 3.084312 35 H 4.877938 2.750905 2.166507 1.092246 2.154857 36 H 8.146304 5.734911 5.870924 4.953722 5.683038 37 H 8.585545 6.496325 6.788112 6.305823 7.067075 38 H 10.039689 8.268115 8.516353 8.265781 8.884314 39 H 8.571723 7.231037 6.910177 7.064388 7.222524 40 H 6.821477 5.113670 4.611687 4.606941 4.795772 41 H 3.901063 3.806661 2.724624 3.870719 3.832675 42 H 5.366213 6.108270 5.433534 6.185322 6.095026 43 H 4.898284 5.065937 4.698263 5.102216 5.373644 44 H 2.737866 1.090471 2.189995 2.810322 4.228609 45 H 3.309942 1.090368 2.180618 2.759955 4.196959 46 H 6.016484 4.218959 2.780205 2.168967 1.091976 47 H 6.795741 4.716200 3.511132 2.172067 1.092418 48 H 5.800527 4.242680 2.824607 2.173869 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431564 0.000000 18 C 2.226655 1.365991 0.000000 19 C 7.735815 6.614552 5.703126 0.000000 20 C 3.596631 2.537712 1.474780 4.228430 0.000000 21 C 4.717812 3.034144 2.503671 3.719933 1.400114 22 C 5.973625 4.411311 3.775641 2.453723 2.420903 23 C 6.316966 5.203369 4.267365 1.435770 2.792660 24 C 5.537970 4.940048 3.764876 2.454340 2.420869 25 C 4.155089 3.757541 2.486895 3.720882 1.399666 26 C 3.866734 6.243949 5.750128 10.263153 6.751735 27 C 4.882544 7.242581 6.557862 10.505565 7.368146 28 C 6.138266 8.536145 7.911855 11.842108 8.749799 29 C 6.585537 8.991406 8.552827 12.885753 9.541877 30 C 5.873847 8.213338 7.955768 12.697776 9.081037 31 C 4.527387 6.847622 6.598359 11.453944 7.747889 32 H 6.802494 8.007685 7.101169 8.864911 7.175111 33 H 5.699470 7.614254 7.192172 11.223476 8.044132 34 H 2.460489 4.203543 3.183302 7.075465 3.778212 35 H 2.119918 4.266481 4.328756 9.791020 5.698875 36 H 3.490004 1.079742 2.208569 6.611852 2.939992 37 H 4.824356 2.751846 2.729245 4.584963 2.160943 38 H 6.860822 5.076753 4.649025 2.674680 3.403846 39 H 6.179170 5.876816 4.633556 2.675781 3.403879 40 H 3.776845 4.024315 2.686331 4.594388 2.150600 41 H 4.904626 7.145987 6.287244 9.749014 6.910711 42 H 7.650810 10.059194 9.630747 13.904812 10.613930 43 H 6.517102 8.771454 8.654389 13.588291 9.854600 44 H 3.359591 5.100556 4.953398 9.787564 6.059971 45 H 2.577001 3.930636 3.506867 8.028550 4.420652 46 H 2.772081 4.806686 4.205224 8.596621 5.106970 47 H 2.697534 4.499559 4.417354 9.471732 5.613298 48 H 3.440283 5.715799 5.413889 10.254681 6.541071 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407699 1.399502 0.000000 24 C 2.788492 2.425861 1.398916 0.000000 25 C 2.413841 2.788723 2.407838 1.386192 0.000000 26 C 8.010945 9.047587 9.001544 7.905134 6.701919 27 C 8.685968 9.588716 9.343776 8.134800 7.058252 28 C 10.069139 10.972209 10.704797 9.475924 8.423688 29 C 10.823469 11.826123 11.685746 10.512656 9.379108 30 C 10.297252 11.400152 11.422279 10.343460 9.120608 31 C 8.940382 10.067480 10.149479 9.121096 7.865959 32 H 7.940698 8.370605 8.084744 7.326808 6.841164 33 H 9.049399 10.004339 10.057178 9.163586 8.117457 34 H 5.100034 5.985167 5.821990 4.709054 3.526887 35 H 6.794132 8.062165 8.386186 7.534037 6.161448 36 H 2.940661 4.260659 5.272709 5.282405 4.282565 37 H 1.084449 2.133415 3.385706 3.872698 3.401470 38 H 2.147138 1.083889 2.156953 3.407499 3.872585 39 H 3.872470 3.407634 2.156400 1.083987 2.147778 40 H 3.395110 3.872256 3.390971 2.142663 1.083548 41 H 8.247347 9.035294 8.658387 7.396483 6.421608 42 H 11.901555 12.893165 12.724909 11.532262 10.420588 43 H 11.023535 12.178563 12.284228 11.252034 9.996579 44 H 7.002770 8.153575 8.468962 7.711510 6.487001 45 H 5.345470 6.431869 6.722555 6.016062 4.841807 46 H 6.464275 7.452122 7.324615 6.166399 4.934820 47 H 6.815879 7.974210 8.120232 7.150293 5.834142 48 H 7.845748 8.948589 8.942298 7.829846 6.547315 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385383 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381062 1.390394 0.000000 31 C 1.394832 2.378994 2.720761 2.393896 1.384246 32 H 5.568969 5.505293 6.288231 7.057255 7.108143 33 H 3.042783 3.526836 3.902241 3.891372 3.447401 34 H 3.197045 3.608763 4.993266 5.876854 5.635314 35 H 2.757528 4.039040 4.997657 5.054415 4.098476 36 H 7.297584 8.317768 9.606214 10.030982 9.208388 37 H 8.311386 9.126873 10.495468 11.135331 10.484870 38 H 10.020625 10.606590 11.990938 12.814620 12.342842 39 H 8.130379 8.175578 9.463977 10.593798 10.566271 40 H 5.893688 6.134995 7.479204 8.484085 8.316906 41 H 2.145781 1.081631 2.146199 3.402922 3.867553 42 H 3.907851 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377688 2.162441 1.083413 44 H 2.749412 3.989004 4.923982 4.982548 4.054356 45 H 3.461290 4.470101 5.690844 6.121081 5.429558 46 H 3.331728 3.677322 4.770311 5.476369 5.249071 47 H 4.010779 4.742802 5.667107 5.991083 5.427554 48 H 2.669011 3.205252 3.956745 4.271930 3.877627 31 32 33 34 35 31 C 0.000000 32 H 6.412082 0.000000 33 H 2.987294 4.162027 0.000000 34 H 4.435295 5.003701 4.922422 0.000000 35 H 2.822931 7.125269 4.725540 3.495852 0.000000 36 H 7.845136 8.821269 8.544960 5.243548 5.211517 37 H 9.106104 8.406635 9.229378 5.632855 6.807653 38 H 10.995592 9.122229 10.841183 7.007300 8.929661 39 H 9.420168 7.366229 9.436023 4.992283 8.071240 40 H 7.120003 6.480830 7.536507 2.746161 5.621772 41 H 3.366898 5.162827 4.104959 3.168302 4.521594 42 H 3.386793 7.817783 4.653594 6.930131 6.061882 43 H 2.135447 7.901390 3.969438 6.556947 4.571152 44 H 2.817810 5.160130 2.702987 3.630783 2.565765 45 H 4.112307 4.600689 3.799646 2.536254 3.067834 46 H 4.259298 7.383390 6.171837 2.656030 3.061276 47 H 4.434488 8.582512 6.759679 3.898252 2.513937 48 H 3.078515 7.835392 5.638822 3.749838 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.331853 0.000000 38 H 4.725075 2.457810 0.000000 39 H 6.293479 4.956639 4.302227 0.000000 40 H 4.749574 4.297544 4.956125 2.472551 0.000000 41 H 8.221805 8.799709 10.075484 7.334534 5.453134 42 H 11.094846 12.218396 13.886160 11.572752 9.506025 43 H 9.717337 11.127316 13.089369 11.527455 9.234832 44 H 5.991358 7.010951 8.952944 8.232418 6.063766 45 H 4.836853 5.455948 7.247212 6.587178 4.545029 46 H 5.817268 6.900482 8.478524 6.389112 4.049569 47 H 5.390974 7.004053 8.906856 7.563596 5.166590 48 H 6.713176 8.126362 9.938764 8.092195 5.706050 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950549 2.519191 0.000000 44 H 4.471716 5.979404 4.534239 0.000000 45 H 4.539641 7.176231 6.085341 1.772345 0.000000 46 H 3.516666 6.436446 6.083836 4.762090 4.409181 47 H 4.911349 6.910798 6.008451 4.910388 4.851272 48 H 3.563015 5.173372 4.576281 4.425063 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774330 1.771388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320324 0.0729955 0.0655004 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2490279797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.2065768161 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000581 -0.000233 0.000353 Rot= 1.000000 0.000001 -0.000015 -0.000017 Ang= 0.00 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1331 709. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1282 223. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438294 A.U. after 11 cycles NFock= 11 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 0.000008091 0.000011388 0.000022423 2 9 0.000000733 0.000001974 0.000002196 3 9 -0.000002254 0.000000132 0.000000318 4 8 -0.000003562 -0.000003776 0.000003632 5 7 0.000009151 -0.000016192 -0.000014766 6 7 -0.000000590 0.000002081 0.000004277 7 7 -0.000000076 -0.000000460 0.000001030 8 7 0.000007636 0.000005817 0.000004636 9 7 -0.015242594 0.008882223 -0.013703700 10 6 0.000001141 -0.000000769 0.000000787 11 6 -0.000001626 0.000007250 0.000005467 12 6 0.000002802 0.000008841 0.000005411 13 6 -0.000001113 0.000016795 0.000003205 14 6 -0.000000367 0.000020103 0.000003929 15 6 0.000009138 -0.000001941 0.000002871 16 6 0.000007896 -0.000020111 -0.000001028 17 6 -0.000015271 -0.000014519 -0.000004447 18 6 0.000014744 0.000009739 -0.000001834 19 6 0.014945624 -0.008713122 0.013433319 20 6 -0.000035390 0.000008602 -0.000028738 21 6 0.000042477 0.000001721 0.000072179 22 6 -0.000186209 0.000077353 0.000088229 23 6 0.000341550 -0.000202057 0.000309606 24 6 0.000046402 0.000005213 -0.000219661 25 6 0.000054340 -0.000059023 0.000015482 26 6 -0.000009280 -0.000016034 -0.000006830 27 6 0.000005693 0.000010809 0.000004479 28 6 0.000000908 0.000001040 -0.000000167 29 6 -0.000001011 0.000000987 0.000000549 30 6 0.000001413 0.000003465 0.000001607 31 6 -0.000002544 -0.000002952 -0.000001084 32 1 0.000001793 -0.000002163 -0.000000705 33 1 0.000002945 -0.000002936 -0.000002321 34 1 0.000002179 -0.000000213 -0.000006366 35 1 -0.000007878 -0.000010468 -0.000003094 36 1 -0.000002312 -0.000005067 0.000000050 37 1 0.000009091 -0.000004716 0.000005646 38 1 0.000001257 0.000000148 -0.000007243 39 1 -0.000008531 -0.000002467 -0.000000300 40 1 0.000006336 -0.000002925 0.000005107 41 1 -0.000000789 -0.000000492 -0.000000788 42 1 -0.000000382 0.000001663 0.000000719 43 1 -0.000000528 0.000000881 0.000000760 44 1 -0.000000067 0.000000406 0.000003404 45 1 0.000003549 -0.000000549 0.000000653 46 1 -0.000001693 0.000000775 -0.000000247 47 1 -0.000001584 0.000001496 -0.000000159 48 1 -0.000001239 0.000002048 0.000001507 ------------------------------------------------------------------- Cartesian Forces: Max 0.015242594 RMS 0.002607600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022338738 RMS 0.001385773 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312156 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24703 -0.00002 0.00000 -0.00004 -0.00004 3.24699 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84017 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46164 -0.00001 0.00000 -0.00002 -0.00002 2.46162 R14 2.60713 -0.00001 0.00000 -0.00002 -0.00002 2.60711 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 0.00000 0.00000 0.00001 0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 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 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78693 -0.00003 0.00000 -0.00007 -0.00007 2.78686 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71224 R33 2.64583 0.00006 0.00000 0.00013 0.00013 2.64596 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61839 -0.00008 0.00000 -0.00017 -0.00017 2.61822 R36 2.04931 -0.00001 0.00000 -0.00001 -0.00001 2.04930 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64357 0.00016 0.00000 0.00035 0.00035 2.64392 R40 2.61952 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04761 0.00000 0.00000 -0.00001 -0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86187 0.00000 0.00000 0.00001 0.00001 1.86188 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25690 0.00000 0.00000 0.00000 0.00000 2.25690 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95815 -0.00001 0.00000 -0.00003 -0.00003 1.95812 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89751 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91430 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92945 0.00000 0.00000 0.00001 0.00001 1.92945 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92730 A27 1.94380 0.00000 0.00000 0.00000 0.00000 1.94380 A28 1.92698 0.00001 0.00000 0.00001 0.00001 1.92699 A29 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A30 1.91491 0.00000 0.00000 -0.00001 -0.00001 1.91490 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88966 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14503 -0.00001 0.00000 -0.00001 -0.00001 2.14502 A41 2.15347 0.00000 0.00000 0.00001 0.00001 2.15348 A42 1.92608 -0.00001 0.00000 -0.00002 -0.00002 1.92606 A43 2.10993 0.00000 0.00000 0.00001 0.00001 2.10994 A44 2.24695 0.00000 0.00000 0.00001 0.00001 2.24696 A45 1.99278 0.00002 0.00000 0.00004 0.00004 1.99282 A46 2.08174 -0.00001 0.00000 -0.00001 -0.00001 2.08173 A47 2.20861 -0.00001 0.00000 -0.00002 -0.00002 2.20859 A48 2.11358 -0.00002 0.00000 -0.00005 -0.00005 2.11352 A49 2.09060 -0.00002 0.00000 -0.00005 -0.00005 2.09054 A50 2.07901 0.00005 0.00000 0.00011 0.00011 2.07912 A51 2.10652 0.00001 0.00000 0.00001 0.00001 2.10653 A52 2.10010 0.00001 0.00000 0.00001 0.00001 2.10011 A53 2.07641 -0.00001 0.00000 -0.00003 -0.00003 2.07639 A54 2.08827 -0.00005 0.00000 -0.00011 -0.00011 2.08817 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09520 0.00002 0.00000 0.00006 0.00006 2.09526 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09349 -0.00002 0.00000 -0.00003 -0.00003 2.09346 A59 2.09777 0.00004 0.00000 0.00008 0.00008 2.09786 A60 2.08846 -0.00005 0.00000 -0.00011 -0.00011 2.08835 A61 2.09503 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10628 0.00001 0.00000 0.00001 0.00001 2.10629 A64 2.08503 0.00001 0.00000 0.00001 0.00001 2.08504 A65 2.09186 -0.00001 0.00000 -0.00002 -0.00002 2.09183 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14106 -0.00001 0.00000 -0.00002 -0.00002 3.14104 A85 3.14234 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D2 3.12727 0.00001 0.00000 0.00001 0.00001 3.12728 D3 0.00797 0.00000 0.00000 0.00000 0.00000 0.00796 D4 -3.11311 0.00000 0.00000 0.00001 0.00001 -3.11310 D5 1.25114 0.00000 0.00000 0.00000 0.00000 1.25114 D6 -0.86315 0.00000 0.00000 0.00000 0.00000 -0.86315 D7 -2.96351 0.00000 0.00000 0.00000 0.00000 -2.96351 D8 0.00549 0.00000 0.00000 0.00000 0.00000 0.00548 D9 3.08543 0.00000 0.00000 0.00001 0.00001 3.08543 D10 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D11 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14146 D12 -3.07997 0.00000 0.00000 -0.00001 -0.00001 -3.07998 D13 0.06847 -0.00001 0.00000 -0.00001 -0.00001 0.06845 D14 -1.58852 0.00000 0.00000 -0.00001 -0.00001 -1.58853 D15 2.55294 0.00000 0.00000 -0.00001 -0.00001 2.55293 D16 0.50872 0.00000 0.00000 -0.00001 -0.00001 0.50871 D17 1.47798 0.00000 0.00000 0.00000 0.00000 1.47798 D18 -0.66375 0.00000 0.00000 0.00000 0.00000 -0.66374 D19 -2.70797 0.00000 0.00000 0.00000 0.00000 -2.70797 D20 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D21 3.13197 0.00000 0.00000 0.00000 0.00000 3.13197 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D24 0.00464 0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.13907 0.00000 0.00000 0.00000 0.00000 3.13908 D26 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00840 D27 -3.13535 -0.00001 0.00000 -0.00001 -0.00001 -3.13536 D28 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D29 -3.13638 0.00000 0.00000 -0.00001 -0.00001 -3.13639 D30 0.94554 0.00000 0.00000 0.00000 0.00000 0.94554 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09878 0.00000 0.00000 0.00000 0.00000 -1.09878 D33 3.07082 0.00000 0.00000 0.00000 0.00000 3.07082 D34 -1.08957 0.00000 0.00000 0.00001 0.00001 -1.08956 D35 1.02650 0.00000 0.00000 0.00000 0.00000 1.02650 D36 -1.11711 0.00000 0.00000 0.00000 0.00000 -1.11711 D37 1.00569 0.00000 0.00000 0.00001 0.00001 1.00570 D38 3.12176 0.00000 0.00000 0.00000 0.00000 3.12176 D39 -1.03992 0.00000 0.00000 0.00000 0.00000 -1.03991 D40 1.09199 0.00000 0.00000 0.00000 0.00000 1.09199 D41 -3.12832 0.00000 0.00000 0.00000 0.00000 -3.12832 D42 3.12957 0.00000 0.00000 0.00000 0.00000 3.12957 D43 -1.02171 0.00000 0.00000 0.00000 0.00000 -1.02171 D44 1.04117 0.00000 0.00000 0.00000 0.00000 1.04117 D45 1.02522 0.00000 0.00000 0.00000 0.00000 1.02523 D46 -3.12605 0.00000 0.00000 0.00000 0.00000 -3.12605 D47 -1.06318 0.00000 0.00000 0.00000 0.00000 -1.06318 D48 -0.02932 -0.00001 0.00000 -0.00002 -0.00002 -0.02934 D49 -3.13868 0.00000 0.00000 -0.00001 -0.00001 -3.13869 D50 2.04337 -0.00001 0.00000 -0.00002 -0.00002 2.04335 D51 -1.06600 0.00000 0.00000 -0.00001 -0.00001 -1.06600 D52 -2.13105 -0.00001 0.00000 -0.00002 -0.00002 -2.13107 D53 1.04277 0.00000 0.00000 -0.00001 -0.00001 1.04276 D54 1.00562 0.00000 0.00000 0.00000 0.00000 1.00563 D55 3.10247 0.00000 0.00000 0.00000 0.00000 3.10247 D56 -1.08954 0.00000 0.00000 0.00000 0.00000 -1.08953 D57 -1.13324 0.00000 0.00000 -0.00001 -0.00001 -1.13325 D58 0.96360 0.00000 0.00000 0.00000 0.00000 0.96360 D59 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D60 3.08339 0.00000 0.00000 0.00000 0.00000 3.08339 D61 -1.10295 0.00000 0.00000 0.00000 0.00000 -1.10295 D62 0.98822 0.00000 0.00000 0.00000 0.00000 0.98823 D63 2.37300 -0.00002 0.00000 -0.00004 -0.00004 2.37296 D64 -0.78456 -0.00001 0.00000 -0.00002 -0.00002 -0.78459 D65 -1.76137 -0.00002 0.00000 -0.00004 -0.00004 -1.76140 D66 1.36426 -0.00001 0.00000 -0.00002 -0.00002 1.36423 D67 0.31317 -0.00002 0.00000 -0.00004 -0.00004 0.31313 D68 -2.84439 -0.00001 0.00000 -0.00003 -0.00003 -2.84442 D69 -0.01446 0.00000 0.00000 0.00000 0.00000 -0.01446 D70 3.13770 0.00000 0.00000 0.00001 0.00001 3.13770 D71 3.10456 0.00000 0.00000 -0.00001 -0.00001 3.10455 D72 -0.02647 0.00000 0.00000 -0.00001 -0.00001 -0.02647 D73 2.83992 -0.00003 0.00000 -0.00007 -0.00007 2.83985 D74 -0.29982 -0.00003 0.00000 -0.00007 -0.00007 -0.29989 D75 -0.31273 -0.00003 0.00000 -0.00007 -0.00007 -0.31280 D76 2.83072 -0.00003 0.00000 -0.00007 -0.00007 2.83065 D77 3.13205 0.00000 0.00000 0.00000 0.00000 3.13205 D78 -0.02845 0.00000 0.00000 0.00000 0.00000 -0.02845 D79 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11130 0.00000 0.00000 0.00000 0.00000 3.11130 D81 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00780 0.00000 0.00000 0.00000 0.00000 0.00781 D84 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D85 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D86 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D87 -3.11582 0.00000 0.00000 0.00000 0.00000 -3.11582 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00230 0.00000 0.00000 0.00000 0.00000 0.00230 D95 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00435 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D99 3.13872 0.00000 0.00000 -0.00001 -0.00001 3.13872 D100 0.00350 0.00000 0.00000 0.00000 0.00000 0.00350 D101 -3.10945 0.00000 0.00000 0.00001 0.00001 -3.10944 D102 0.02613 0.00000 0.00000 0.00001 0.00001 0.02614 D103 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D104 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D105 -0.02279 0.00000 0.00000 -0.00001 -0.00001 -0.02280 D106 3.10826 0.00000 0.00000 -0.00001 -0.00001 3.10825 D107 -3.13311 0.00000 0.00000 0.00000 0.00000 -3.13310 D108 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00205 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13217 0.00000 0.00000 0.00000 0.00000 3.13217 D122 0.00094 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.022339 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032976 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.408079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993744 7.922594 6.673884 2 9 0 -2.011144 10.813525 2.838566 3 9 0 2.401849 9.473641 -0.007992 4 8 0 1.072444 8.392347 4.463396 5 7 0 1.121665 11.162780 5.087402 6 7 0 2.148854 10.897341 5.925826 7 7 0 2.715588 12.532694 4.470117 8 7 0 -0.510396 7.359606 6.486082 9 7 0 3.778840 4.297760 11.973349 10 6 0 3.075735 11.743433 5.516768 11 6 0 1.480105 12.132883 4.228073 12 6 0 -0.103244 10.394452 5.143555 13 6 0 -0.065072 9.168264 4.190289 14 6 0 -1.365506 8.318419 4.370576 15 6 0 -1.374632 7.103468 3.431643 16 6 0 -1.498365 7.857984 5.798772 17 6 0 -2.209718 7.232640 8.038287 18 6 0 -0.890489 7.007426 7.764700 19 6 0 2.999252 4.752427 11.272312 20 6 0 0.110692 6.431894 8.681905 21 6 0 -0.112740 6.392112 10.063574 22 6 0 0.828677 5.839275 10.916637 23 6 0 2.019287 5.322827 10.392388 24 6 0 2.258326 5.365303 9.014513 25 6 0 1.307471 5.916960 8.170216 26 6 0 0.058590 9.653394 2.748512 27 6 0 1.182553 9.327241 1.991754 28 6 0 1.305502 9.803024 0.696455 29 6 0 0.343987 10.604774 0.104016 30 6 0 -0.783020 10.936456 0.847681 31 6 0 -0.904216 10.459742 2.141586 32 1 0 4.043844 11.797535 5.994113 33 1 0 0.818371 12.511939 3.462626 34 1 0 0.912827 7.953515 5.317902 35 1 0 -2.220479 8.956190 4.135480 36 1 0 -2.758490 7.017533 8.942956 37 1 0 -1.020547 6.810866 10.483746 38 1 0 0.650209 5.813870 11.985423 39 1 0 3.181893 4.965859 8.611428 40 1 0 1.486675 5.946177 7.101995 41 1 0 1.956977 8.707521 2.423193 42 1 0 0.475120 10.959603 -0.910942 43 1 0 -1.567174 11.560489 0.436015 44 1 0 -0.942110 11.046256 4.897420 45 1 0 -0.211811 10.058908 6.175314 46 1 0 -0.494107 6.483101 3.611175 47 1 0 -2.270144 6.500643 3.599083 48 1 0 -1.367548 7.426319 2.388192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902311 0.000000 3 F 8.727292 5.419657 0.000000 4 O 4.651969 4.243901 4.788509 0.000000 5 N 5.472871 3.872174 5.518614 2.840265 0.000000 6 N 5.987907 5.181098 6.107464 3.093922 1.352231 7 N 7.661990 5.287674 5.432283 4.454486 2.190502 8 N 2.553281 5.242726 7.424507 2.768247 4.368530 9 N 9.332291 12.626297 13.123962 8.971600 10.079948 10 C 7.264730 5.823558 6.010744 4.043828 2.083243 11 C 6.612401 3.982493 5.085806 3.770036 1.344628 12 C 4.099632 3.021371 5.801880 2.419356 1.447025 13 C 4.036961 2.884655 4.878987 1.403773 2.488223 14 C 2.848344 2.998242 5.890616 2.440837 3.845810 15 C 3.715457 3.810697 5.631217 2.951932 5.044904 16 C 1.733827 4.214378 7.179172 2.945816 4.276947 17 C 1.718235 6.316587 9.541029 4.989725 5.937325 18 C 2.539901 6.325271 8.794114 4.082857 5.337008 19 C 8.192161 11.531221 12.243039 7.957571 9.103355 20 C 3.986460 7.605622 9.487672 4.750174 6.026923 21 C 4.704526 8.680643 10.828454 6.063628 7.003236 22 C 6.078823 9.902676 11.620284 6.944200 7.899717 23 C 6.761401 10.171154 11.204620 6.743249 7.940633 24 C 6.293054 9.276520 9.914870 5.593029 7.094008 25 C 4.976146 7.963419 8.985028 4.463551 6.087437 26 C 5.265070 2.374408 3.622358 2.357747 2.979729 27 C 6.429372 3.622959 2.346721 2.644837 3.599437 28 C 7.599289 4.075523 1.344141 4.029166 4.600343 29 C 7.842047 3.614966 2.350915 4.942638 5.074474 30 C 6.922088 2.342439 3.607685 4.794647 4.653416 31 C 5.598658 1.355077 4.064867 3.684035 3.643665 32 H 8.062562 6.898451 6.642431 4.771543 3.124767 33 H 6.775433 3.358604 4.876868 4.247015 2.133569 34 H 4.135329 4.782925 5.735251 0.973771 3.224302 35 H 2.847763 2.274973 6.229127 3.356902 4.116445 36 H 2.454215 7.227148 10.619841 6.052490 6.863234 37 H 4.432211 8.686273 11.352520 6.567062 7.255946 38 H 6.777725 10.758454 12.661128 7.962896 8.741613 39 H 7.115818 9.720533 9.758225 5.778993 7.420588 40 H 4.915655 7.355450 7.989521 3.621814 5.603995 41 H 6.572224 4.511515 2.587568 2.245921 3.718071 42 H 8.876149 4.501295 2.595320 5.985910 6.036509 43 H 7.360733 2.554861 4.506131 5.764071 5.387340 44 H 4.137909 2.331497 6.141518 3.360066 2.075775 45 H 3.542819 3.865351 6.738474 2.712453 2.044564 46 H 4.207198 4.653053 5.516181 2.612582 5.166175 47 H 3.464094 4.387074 6.608874 3.936810 5.954409 48 H 4.610635 3.477099 4.913407 3.345630 5.238612 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.461061 6.421209 0.000000 9 N 9.098564 11.191208 7.608058 0.000000 10 C 1.319965 1.359454 5.746115 9.880276 0.000000 11 C 2.203668 1.320929 5.643126 11.254450 2.087688 12 C 2.436553 3.601585 3.343417 9.944160 3.473463 13 C 3.302009 4.373759 2.956387 9.953567 4.272671 14 C 4.628215 5.867313 2.475056 10.021585 5.724431 15 C 5.747119 6.876396 3.184668 10.362964 6.758904 16 C 4.749320 6.432389 1.302635 8.868455 6.008213 17 C 6.073687 8.067282 2.305029 7.743453 7.391977 18 C 5.267875 7.374731 1.379625 6.845265 6.573728 19 C 8.189509 10.338417 6.482516 1.142774 9.055733 20 C 5.629413 7.857760 2.463339 5.370609 6.857260 21 C 6.521722 8.774562 3.727281 4.814348 7.712098 22 C 7.227386 9.482611 4.871791 3.492330 8.310653 23 C 7.144381 9.356298 5.080058 2.578028 8.130925 24 C 6.336831 8.498948 4.246885 3.493754 7.320036 25 C 5.527152 7.709829 2.867433 4.815942 6.641938 26 C 4.001491 4.279478 4.422063 11.296933 4.597246 27 C 4.344637 4.332137 5.190052 11.474695 4.674168 28 C 5.408798 4.866207 6.541220 12.790375 5.489475 29 C 6.102180 5.329560 7.210537 13.872912 6.169025 30 C 5.863870 5.283018 6.682794 13.735477 6.110775 31 C 4.881926 4.777256 5.351689 12.512578 5.373987 32 H 2.099047 2.151112 6.377958 9.595213 1.080750 33 H 3.231789 2.148232 6.119922 12.193011 3.147347 34 H 3.250146 4.993753 1.934667 8.116252 4.368203 35 H 5.105338 6.104763 3.316443 10.914440 6.142196 36 H 6.945359 8.965982 3.347712 7.701762 8.252944 37 H 6.893404 9.102843 4.067271 5.618607 8.110525 38 H 8.050238 10.290200 5.829155 3.476647 9.104197 39 H 6.592580 8.638569 4.886729 3.479255 7.451422 40 H 5.131850 7.198556 2.522979 5.630399 6.216609 41 H 4.135283 4.404241 4.940837 10.675704 4.476448 42 H 7.038938 6.037393 8.285359 14.876145 6.978040 43 H 6.662331 5.963323 7.440935 14.643674 6.885065 44 H 3.260959 3.971253 4.037525 10.858100 4.124649 45 H 2.517529 4.194875 2.733489 9.095787 3.752235 46 H 5.641663 6.901993 3.005597 9.641563 6.636727 47 H 6.653738 7.874127 3.488452 10.562729 7.729346 48 H 6.076835 6.861595 4.187107 11.320266 6.940333 11 12 13 14 15 11 C 0.000000 12 C 2.523340 0.000000 13 C 3.343346 1.553612 0.000000 14 C 4.761087 2.549651 1.563927 0.000000 15 C 5.837708 3.921434 2.560053 1.535508 0.000000 16 C 5.441795 2.968053 2.521582 1.506451 2.487550 17 C 7.221143 4.776375 4.811781 3.917106 4.683506 18 C 6.663164 4.354549 4.257575 3.669390 4.361078 19 C 10.315049 8.889296 8.890712 8.910745 9.280859 20 C 7.362960 5.316724 5.262435 4.932109 5.497495 21 C 8.339465 6.342350 6.496520 6.139244 6.788292 22 C 9.207103 7.412597 7.558090 7.335634 7.904296 23 C 9.201432 7.601103 7.589333 7.529450 7.946153 24 C 8.325610 6.771534 6.567636 6.589326 6.883897 25 C 7.362608 5.585582 5.319274 5.229635 5.572751 26 C 3.218333 2.512288 1.526226 2.537972 3.003817 27 C 3.600178 3.567360 2.532863 3.628928 3.682070 28 C 4.234508 4.702239 3.806346 4.778860 4.685293 29 C 4.542436 5.063714 4.350691 5.133548 5.126977 30 C 4.240309 4.382967 3.849023 4.427662 4.660328 31 C 3.582990 3.107674 2.563057 3.125132 3.626308 32 H 3.131152 4.459868 5.200965 6.633340 7.613173 33 H 1.080502 2.856335 3.534138 4.814490 5.836248 34 H 4.356219 2.649712 1.924426 2.494271 3.084319 35 H 4.877937 2.750909 2.166508 1.092245 2.154860 36 H 8.146325 5.734925 5.870945 4.953723 5.683047 37 H 8.585486 6.496243 6.788068 6.305756 7.067047 38 H 10.039678 8.268045 8.516319 8.265698 8.884266 39 H 8.571821 7.231036 6.910099 7.064229 7.222290 40 H 6.821642 5.113754 4.611702 4.606856 4.795611 41 H 3.901038 3.806654 2.724628 3.870736 3.832698 42 H 5.366195 6.108260 5.433531 6.185321 6.095031 43 H 4.898290 5.065932 4.698258 5.102201 5.373630 44 H 2.737866 1.090471 2.189996 2.810324 4.228611 45 H 3.309939 1.090369 2.180620 2.759964 4.196965 46 H 6.016486 4.218961 2.780206 2.168967 1.091976 47 H 6.795743 4.716206 3.511135 2.172068 1.092418 48 H 5.800520 4.242677 2.824601 2.173866 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431565 0.000000 18 C 2.226620 1.365993 0.000000 19 C 7.735159 6.613905 5.702495 0.000000 20 C 3.596561 2.537664 1.474743 4.227836 0.000000 21 C 4.717762 3.034071 2.503663 3.719423 1.400184 22 C 5.973513 4.411146 3.775556 2.453393 2.420895 23 C 6.316820 5.203236 4.267249 1.435254 2.792583 24 C 5.537796 4.939978 3.764789 2.454026 2.420862 25 C 4.155001 3.757530 2.486883 3.720385 1.399735 26 C 3.866742 6.243957 5.750134 10.262658 6.751735 27 C 4.882562 7.242611 6.557892 10.505145 7.368177 28 C 6.138280 8.536167 7.911879 11.841709 8.749828 29 C 6.585541 8.991404 8.552831 12.885310 9.541882 30 C 5.873841 8.213314 7.955751 12.697272 9.081016 31 C 4.527379 6.847598 6.598339 11.453413 7.747862 32 H 6.802521 8.007743 7.101251 8.864767 7.175236 33 H 5.699486 7.614263 7.192198 11.223077 8.044167 34 H 2.460530 4.203623 3.183372 7.074965 3.778262 35 H 2.119916 4.266456 4.328717 9.790382 5.698807 36 H 3.490010 1.079745 2.208578 6.611218 2.939954 37 H 4.824288 2.751779 2.729242 4.584517 2.161008 38 H 6.860716 5.076609 4.648960 2.674545 3.403860 39 H 6.179016 5.876756 4.633491 2.675671 3.403895 40 H 3.776753 4.024295 2.686324 4.593961 2.150666 41 H 4.904654 7.146041 6.287295 9.748642 6.910768 42 H 7.650813 10.059191 9.630750 13.904386 10.613937 43 H 6.517088 8.771413 8.654358 13.587763 9.854564 44 H 3.359602 5.100543 4.953393 9.787025 6.059955 45 H 2.577028 3.930660 3.506892 8.028017 4.420660 46 H 2.772078 4.806709 4.205211 8.596035 5.106927 47 H 2.697527 4.499557 4.417312 9.471074 5.613215 48 H 3.440276 5.715798 5.413861 10.254084 6.541016 21 22 23 24 25 21 C 0.000000 22 C 1.385501 0.000000 23 C 2.407702 1.399682 0.000000 24 C 2.788695 2.426236 1.399100 0.000000 25 C 2.414036 2.788926 2.407846 1.386106 0.000000 26 C 8.010958 9.047586 9.001499 7.905020 6.701904 27 C 8.686025 9.588779 9.343773 8.134703 7.058259 28 C 10.069193 10.972274 10.704802 9.475830 8.423693 29 C 10.823488 11.826144 11.685725 10.512550 9.379098 30 C 10.297233 11.400119 11.422223 10.343340 9.120582 31 C 8.940355 10.067431 10.149409 9.120971 7.865927 32 H 7.940799 8.370747 8.084893 7.326971 6.841369 33 H 9.049407 10.004341 10.057193 9.163588 8.117535 34 H 5.100115 5.985226 5.821957 4.708943 3.526896 35 H 6.794068 8.062047 8.386050 7.533866 6.161367 36 H 2.940566 4.260455 5.272574 5.282369 4.282572 37 H 1.084441 2.133311 3.385735 3.872894 3.401640 38 H 2.147081 1.083881 2.157142 3.407867 3.872779 39 H 3.872665 3.408001 2.156594 1.083979 2.147725 40 H 3.395282 3.872452 3.391007 2.142565 1.083543 41 H 8.247440 9.035403 8.658413 7.396401 6.421633 42 H 11.901578 12.893192 12.724896 11.532159 10.420580 43 H 11.023493 12.178499 12.284157 11.251908 9.996543 44 H 7.002718 8.153485 8.468895 7.711451 6.487024 45 H 5.345444 6.431801 6.722498 6.016025 4.841857 46 H 6.464300 7.452117 7.324495 6.166152 4.934679 47 H 6.815851 7.974127 8.120066 7.150030 5.833976 48 H 7.845739 8.948547 8.942174 7.829616 6.547190 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442890 2.786028 2.381063 1.390394 0.000000 31 C 1.394831 2.378994 2.720760 2.393895 1.384245 32 H 5.568978 5.505290 6.288225 7.057256 7.108153 33 H 3.042780 3.526811 3.902208 3.891347 3.447396 34 H 3.197042 3.608758 4.993261 5.876849 5.635309 35 H 2.757523 4.039043 4.997656 5.054405 4.098459 36 H 7.297592 8.317799 9.606237 10.030978 9.208361 37 H 8.311339 9.126868 10.495455 11.135281 10.484782 38 H 10.020603 10.606629 11.990978 12.814614 12.342784 39 H 8.130301 8.175518 9.463922 10.593730 10.566188 40 H 5.893700 6.135034 7.479240 8.484100 8.316901 41 H 2.145782 1.081631 2.146199 3.402923 3.867554 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377688 2.162441 1.083413 44 H 2.749413 3.988997 4.923972 4.982537 4.054350 45 H 3.461291 4.470096 5.690836 6.121073 5.429553 46 H 3.331729 3.677342 4.770333 5.476381 5.249070 47 H 4.010775 4.742813 5.667117 5.991082 5.427540 48 H 2.669000 3.205258 3.956753 4.271930 3.877616 31 32 33 34 35 31 C 0.000000 32 H 6.412095 0.000000 33 H 2.987302 4.162027 0.000000 34 H 4.435291 5.003700 4.922418 0.000000 35 H 2.822912 7.125272 4.725537 3.495867 0.000000 36 H 7.845111 8.821329 8.544967 5.243630 5.211495 37 H 9.106012 8.406648 9.229300 5.632897 6.807550 38 H 10.995521 9.122324 10.841147 7.007345 8.929536 39 H 9.420079 7.366484 9.436086 4.992200 8.071089 40 H 7.119992 6.481119 7.536635 2.746214 5.621688 41 H 3.366899 5.162816 4.104929 3.168298 4.521604 42 H 3.386792 7.817781 4.653565 6.930126 6.061872 43 H 2.135446 7.901403 3.969441 6.556942 4.571130 44 H 2.817811 5.160126 2.702991 3.630791 2.565766 45 H 4.112306 4.600680 3.799647 2.536267 3.067843 46 H 4.259290 7.383400 6.171836 2.656031 3.061278 47 H 4.434469 8.582522 6.759677 3.898267 2.513941 48 H 3.078497 7.835391 5.638811 3.749833 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.331778 0.000000 38 H 4.724895 2.457735 0.000000 39 H 6.293443 4.956827 4.302603 0.000000 40 H 4.749565 4.297685 4.956314 2.472484 0.000000 41 H 8.221862 8.799743 10.075570 7.334488 5.453200 42 H 11.094840 12.218345 13.886160 11.572689 9.506042 43 H 9.717291 11.127202 13.089280 11.527366 9.234814 44 H 5.991344 7.010829 8.952828 8.232404 6.063823 45 H 4.836877 5.455861 7.247123 6.587186 4.545124 46 H 5.817297 6.900493 8.478523 6.388860 4.049396 47 H 5.390978 7.004022 8.906785 7.563324 5.166383 48 H 6.713178 8.126327 9.938721 8.091968 5.705905 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950550 2.519191 0.000000 44 H 4.471710 5.979391 4.534234 0.000000 45 H 4.539637 7.176222 6.085336 1.772345 0.000000 46 H 3.516697 6.436460 6.083830 4.762091 4.409183 47 H 4.911373 6.910798 6.008428 4.910392 4.851284 48 H 3.563028 5.173375 4.576266 4.425061 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774330 1.771387 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321790 0.0730472 0.0655518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1282039466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0857427174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000506 0.000264 -0.000395 Rot= 1.000000 -0.000002 0.000016 0.000015 Ang= 0.00 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3628 725. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2926 901. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390342 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000993 0.000035910 -0.000023240 2 9 0.000001298 0.000003500 0.000000018 3 9 0.000000789 -0.000000584 -0.000002020 4 8 0.000001039 0.000003294 -0.000006530 5 7 0.000011275 -0.000013780 -0.000015054 6 7 -0.000001497 0.000003529 0.000002506 7 7 0.000003391 0.000001157 0.000001166 8 7 -0.000005218 0.000021793 0.000002840 9 7 0.029604441 -0.017257976 0.026607905 10 6 0.000001311 0.000000106 -0.000000145 11 6 -0.000002825 0.000004038 0.000007662 12 6 -0.000000003 0.000005800 0.000005826 13 6 -0.000005940 0.000010375 0.000004904 14 6 0.000000370 0.000015332 0.000007592 15 6 0.000010385 0.000003737 -0.000000001 16 6 -0.000028782 -0.000005874 -0.000013385 17 6 0.000013231 -0.000025915 -0.000009307 18 6 -0.000022620 0.000008572 0.000011503 19 6 -0.029026531 0.016917188 -0.026092087 20 6 0.000061159 -0.000038537 0.000052736 21 6 -0.000045976 0.000071654 -0.000131164 22 6 0.000361814 -0.000159471 -0.000173832 23 6 -0.000665491 0.000387302 -0.000604653 24 6 -0.000086708 -0.000005339 0.000424425 25 6 -0.000141498 0.000035579 -0.000041619 26 6 -0.000006716 -0.000014913 -0.000004393 27 6 0.000004948 0.000011799 0.000003316 28 6 -0.000002464 0.000001922 0.000001344 29 6 0.000000133 0.000000667 -0.000000083 30 6 0.000000451 0.000003765 0.000001810 31 6 -0.000002815 -0.000003073 -0.000000552 32 1 0.000001997 -0.000002085 -0.000000725 33 1 0.000002731 -0.000003129 -0.000002301 34 1 -0.000007643 -0.000008425 0.000007355 35 1 -0.000007481 -0.000010750 -0.000004416 36 1 0.000003567 -0.000006432 -0.000003619 37 1 -0.000016211 0.000010087 -0.000012424 38 1 0.000000397 -0.000001974 0.000012581 39 1 0.000010165 -0.000009456 -0.000004601 40 1 -0.000013858 0.000008020 -0.000012596 41 1 -0.000001371 -0.000000608 0.000000000 42 1 -0.000000346 0.000001671 0.000000501 43 1 -0.000000557 0.000000962 0.000000630 44 1 0.000000076 0.000000636 0.000003434 45 1 0.000002671 -0.000002959 -0.000000552 46 1 -0.000001506 0.000000498 0.000000182 47 1 -0.000001754 0.000002175 0.000001116 48 1 -0.000000836 0.000000211 -0.000002050 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604441 RMS 0.005064285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043384815 RMS 0.002691346 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312142 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27644 R2 3.24699 0.00004 0.00000 0.00004 0.00004 3.24704 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65274 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84017 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46162 0.00002 0.00000 0.00002 0.00002 2.46164 R14 2.60711 0.00001 0.00000 0.00002 0.00002 2.60713 R15 2.15953 0.04338 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 -0.00001 0.00000 -0.00001 -0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 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 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78686 0.00006 0.00000 0.00007 0.00007 2.78693 R32 2.71224 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64596 -0.00012 0.00000 -0.00013 -0.00013 2.64583 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61822 0.00015 0.00000 0.00017 0.00017 2.61839 R36 2.04930 0.00001 0.00000 0.00002 0.00002 2.04931 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64392 -0.00030 0.00000 -0.00035 -0.00035 2.64357 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61952 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04760 0.00001 0.00000 0.00001 0.00001 2.04761 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86188 -0.00001 0.00000 -0.00001 -0.00001 1.86187 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25690 0.00000 0.00000 0.00000 0.00000 2.25690 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95812 0.00002 0.00000 0.00003 0.00003 1.95815 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91430 A22 1.92945 -0.00001 0.00000 -0.00001 -0.00001 1.92944 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A26 1.92730 0.00001 0.00000 0.00001 0.00001 1.92731 A27 1.94380 0.00000 0.00000 0.00000 0.00000 1.94380 A28 1.92699 -0.00001 0.00000 -0.00002 -0.00002 1.92698 A29 1.88470 0.00001 0.00000 0.00001 0.00001 1.88471 A30 1.91490 0.00001 0.00000 0.00001 0.00001 1.91491 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88966 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14502 0.00001 0.00000 0.00002 0.00002 2.14504 A41 2.15348 -0.00001 0.00000 -0.00001 -0.00001 2.15347 A42 1.92606 0.00002 0.00000 0.00002 0.00002 1.92608 A43 2.10994 0.00000 0.00000 -0.00001 -0.00001 2.10994 A44 2.24696 -0.00001 0.00000 -0.00001 -0.00001 2.24695 A45 1.99282 -0.00003 0.00000 -0.00003 -0.00003 1.99279 A46 2.08173 0.00001 0.00000 0.00001 0.00001 2.08174 A47 2.20859 0.00002 0.00000 0.00002 0.00002 2.20861 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09054 0.00005 0.00000 0.00005 0.00005 2.09059 A50 2.07912 -0.00009 0.00000 -0.00010 -0.00010 2.07901 A51 2.10653 -0.00001 0.00000 -0.00001 -0.00001 2.10652 A52 2.10011 -0.00001 0.00000 -0.00002 -0.00002 2.10010 A53 2.07639 0.00003 0.00000 0.00003 0.00003 2.07642 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08827 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09526 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09346 0.00003 0.00000 0.00003 0.00003 2.09349 A59 2.09786 -0.00007 0.00000 -0.00008 -0.00008 2.09777 A60 2.08835 0.00009 0.00000 0.00011 0.00011 2.08846 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10629 -0.00001 0.00000 -0.00001 -0.00001 2.10628 A64 2.08504 -0.00001 0.00000 -0.00001 -0.00001 2.08503 A65 2.09183 0.00002 0.00000 0.00003 0.00003 2.09186 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14104 0.00002 0.00000 0.00002 0.00002 3.14106 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14234 D1 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D2 3.12728 0.00001 0.00000 0.00001 0.00001 3.12729 D3 0.00796 0.00000 0.00000 0.00000 0.00000 0.00797 D4 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D5 1.25114 0.00000 0.00000 0.00000 0.00000 1.25115 D6 -0.86315 0.00001 0.00000 0.00001 0.00001 -0.86314 D7 -2.96351 0.00000 0.00000 0.00000 0.00000 -2.96351 D8 0.00548 0.00000 0.00000 0.00000 0.00000 0.00548 D9 3.08543 0.00000 0.00000 0.00000 0.00000 3.08544 D10 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00670 D11 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D12 -3.07998 0.00000 0.00000 0.00000 0.00000 -3.07999 D13 0.06845 -0.00001 0.00000 -0.00001 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-1.06600 0.00000 0.00000 0.00000 0.00000 -1.06601 D52 -2.13107 -0.00001 0.00000 -0.00001 -0.00001 -2.13108 D53 1.04276 0.00000 0.00000 0.00000 0.00000 1.04276 D54 1.00563 0.00000 0.00000 -0.00001 -0.00001 1.00562 D55 3.10247 -0.00001 0.00000 -0.00001 -0.00001 3.10247 D56 -1.08953 -0.00001 0.00000 -0.00001 -0.00001 -1.08954 D57 -1.13325 0.00001 0.00000 0.00001 0.00001 -1.13324 D58 0.96360 0.00001 0.00000 0.00001 0.00001 0.96360 D59 3.05478 0.00001 0.00000 0.00001 0.00001 3.05478 D60 3.08339 0.00000 0.00000 0.00000 0.00000 3.08339 D61 -1.10295 0.00000 0.00000 0.00000 0.00000 -1.10295 D62 0.98823 0.00000 0.00000 0.00000 0.00000 0.98823 D63 2.37296 -0.00002 0.00000 -0.00002 -0.00002 2.37295 D64 -0.78459 -0.00001 0.00000 -0.00001 -0.00001 -0.78459 D65 -1.76140 -0.00002 0.00000 -0.00002 -0.00002 -1.76142 D66 1.36423 -0.00001 0.00000 -0.00001 -0.00001 1.36422 D67 0.31313 -0.00002 0.00000 -0.00002 -0.00002 0.31311 D68 -2.84442 -0.00001 0.00000 -0.00001 -0.00001 -2.84442 D69 -0.01446 0.00000 0.00000 0.00000 0.00000 -0.01446 D70 3.13770 0.00000 0.00000 -0.00001 -0.00001 3.13770 D71 3.10455 0.00000 0.00000 0.00000 0.00000 3.10455 D72 -0.02647 -0.00001 0.00000 -0.00001 -0.00001 -0.02648 D73 2.83985 -0.00004 0.00000 -0.00004 -0.00004 2.83981 D74 -0.29989 -0.00004 0.00000 -0.00004 -0.00004 -0.29993 D75 -0.31280 -0.00004 0.00000 -0.00004 -0.00004 -0.31284 D76 2.83065 -0.00003 0.00000 -0.00004 -0.00004 2.83061 D77 3.13205 0.00000 0.00000 0.00000 0.00000 3.13205 D78 -0.02845 0.00000 0.00000 0.00000 0.00000 -0.02845 D79 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11130 0.00000 0.00000 0.00000 0.00000 3.11130 D81 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00781 0.00000 0.00000 0.00000 0.00000 0.00780 D84 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D85 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D86 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D87 -3.11582 0.00000 0.00000 0.00000 0.00000 -3.11582 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13860 -0.00001 0.00000 -0.00001 -0.00001 3.13860 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14106 0.00001 0.00000 0.00001 0.00001 3.14107 D94 0.00230 0.00000 0.00000 0.00000 0.00000 0.00231 D95 -0.00435 0.00000 0.00000 0.00000 0.00000 -0.00434 D96 3.14008 0.00000 0.00000 0.00000 0.00000 3.14008 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13525 D99 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00350 0.00000 0.00000 0.00000 0.00000 0.00349 D101 -3.10944 0.00000 0.00000 0.00000 0.00000 -3.10944 D102 0.02614 0.00000 0.00000 0.00000 0.00000 0.02614 D103 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D104 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D105 -0.02280 0.00000 0.00000 0.00000 0.00000 -0.02280 D106 3.10825 0.00000 0.00000 0.00000 0.00000 3.10825 D107 -3.13310 0.00000 0.00000 0.00000 0.00000 -3.13310 D108 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13571 0.00000 0.00000 0.00000 0.00000 -3.13571 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13217 0.00000 0.00000 0.00000 0.00000 3.13217 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00848 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032974 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.067196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994319 7.923073 6.673265 2 9 0 -2.011217 10.813901 2.837957 3 9 0 2.401994 9.473720 -0.008127 4 8 0 1.072040 8.392507 4.463115 5 7 0 1.121400 11.162942 5.087113 6 7 0 2.148488 10.897440 5.925639 7 7 0 2.715477 12.532748 4.469980 8 7 0 -0.511004 7.359903 6.485637 9 7 0 3.796289 4.287101 11.989763 10 6 0 3.075467 11.743468 5.516670 11 6 0 1.479990 12.133017 4.227816 12 6 0 -0.103570 10.394699 5.143150 13 6 0 -0.065392 9.168506 4.189893 14 6 0 -1.365897 8.318751 4.370060 15 6 0 -1.375017 7.103796 3.431132 16 6 0 -1.498901 7.858344 5.798250 17 6 0 -2.210405 7.233072 8.037738 18 6 0 -0.891175 7.007756 7.764250 19 6 0 2.998688 4.752321 11.272470 20 6 0 0.109947 6.432158 8.681538 21 6 0 -0.113463 6.392426 10.063141 22 6 0 0.827991 5.839490 10.916247 23 6 0 2.018439 5.322969 10.392181 24 6 0 2.257444 5.365385 9.014485 25 6 0 1.306660 5.917105 8.170007 26 6 0 0.058449 9.653627 2.748127 27 6 0 1.182471 9.327401 1.991489 28 6 0 1.305591 9.803176 0.696202 29 6 0 0.344194 10.604990 0.103661 30 6 0 -0.782871 10.936747 0.847206 31 6 0 -0.904238 10.460040 2.141098 32 1 0 4.043532 11.797507 5.994111 33 1 0 0.818358 12.512113 3.462301 34 1 0 0.912298 7.953686 5.317611 35 1 0 -2.220809 8.956573 4.134883 36 1 0 -2.759246 7.018012 8.942373 37 1 0 -1.021243 6.811272 10.483301 38 1 0 0.649497 5.814142 11.985037 39 1 0 3.181002 4.965838 8.611460 40 1 0 1.485944 5.946244 7.101791 41 1 0 1.956808 8.707630 2.423011 42 1 0 0.475460 10.959812 -0.911283 43 1 0 -1.566939 11.560833 0.435455 44 1 0 -0.942367 11.046561 4.896932 45 1 0 -0.212261 10.059165 6.174899 46 1 0 -0.494548 6.483374 3.610746 47 1 0 -2.270583 6.501031 3.598498 48 1 0 -1.367820 7.426639 2.387678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902343 0.000000 3 F 8.727296 5.419659 0.000000 4 O 4.651926 4.243909 4.788507 0.000000 5 N 5.472821 3.872185 5.518592 2.840268 0.000000 6 N 5.987843 5.181110 6.107440 3.093931 1.352230 7 N 7.661941 5.287681 5.432252 4.454495 2.190503 8 N 2.553276 5.242739 7.424470 2.768194 4.368491 9 N 9.359369 12.652343 13.145129 8.995905 10.103405 10 C 7.264670 5.823568 6.010715 4.043839 2.083245 11 C 6.612359 3.982499 5.085780 3.770040 1.344628 12 C 4.099587 3.021384 5.801871 2.419356 1.447027 13 C 4.036936 2.884665 4.878987 1.403772 2.488223 14 C 2.848346 2.998258 5.890626 2.440827 3.845807 15 C 3.715478 3.810706 5.631239 2.951923 5.044902 16 C 1.733815 4.214395 7.179167 2.945786 4.276922 17 C 1.718257 6.316624 9.540999 4.989656 5.937254 18 C 2.539935 6.325314 8.794076 4.082798 5.336955 19 C 8.192832 11.531822 12.243346 7.958030 9.103786 20 C 3.986535 7.605685 9.487616 4.750125 6.026877 21 C 4.704622 8.680680 10.828312 6.063500 7.003111 22 C 6.079002 9.902759 11.620114 6.944089 7.899622 23 C 6.761555 10.171271 11.204564 6.743260 7.940637 24 C 6.293179 9.276707 9.914981 5.593177 7.094119 25 C 4.976200 7.963522 8.985051 4.463598 6.087476 26 C 5.265066 2.374410 3.622361 2.357747 2.979723 27 C 6.429366 3.622959 2.346723 2.644836 3.599421 28 C 7.599296 4.075523 1.344142 4.029164 4.600324 29 C 7.842069 3.614965 2.350916 4.942638 5.074460 30 C 6.922117 2.342438 3.607686 4.794648 4.653410 31 C 5.598677 1.355076 4.064869 3.684038 3.643664 32 H 8.062496 6.898461 6.642401 4.771555 3.124768 33 H 6.775403 3.358604 4.876843 4.247015 2.133568 34 H 4.135262 4.782933 5.735257 0.973778 3.224310 35 H 2.847776 2.274997 6.229147 3.356898 4.116450 36 H 2.454230 7.227186 10.619809 6.052417 6.863154 37 H 4.432325 8.686333 11.352411 6.566947 7.255811 38 H 6.777898 10.758535 12.660954 7.962778 8.741494 39 H 7.115929 9.720716 9.758337 5.779148 7.420720 40 H 4.915714 7.355576 7.989566 3.621896 5.604084 41 H 6.572203 4.511516 2.587569 2.245916 3.718051 42 H 8.876177 4.501294 2.595320 5.985909 6.036493 43 H 7.360773 2.554859 4.506132 5.764073 5.387337 44 H 4.137879 2.331512 6.141512 3.360065 2.075776 45 H 3.542754 3.865366 6.738463 2.712450 2.044567 46 H 4.207209 4.653058 5.516192 2.612570 5.166169 47 H 3.464129 4.387088 6.608903 3.936798 5.954405 48 H 4.610662 3.477104 4.913443 3.345632 5.238618 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.461016 6.421166 0.000000 9 N 9.120604 11.211867 7.634807 0.000000 10 C 1.319966 1.359454 5.746069 9.900400 0.000000 11 C 2.203666 1.320930 5.643087 11.277032 2.087688 12 C 2.436555 3.601588 3.343390 9.969340 3.473467 13 C 3.302013 4.373763 2.956359 9.978910 4.272676 14 C 4.628213 5.867314 2.475055 10.047996 5.724431 15 C 5.747119 6.876399 3.184668 10.388760 6.758907 16 C 4.749292 6.432366 1.302645 8.895372 6.008187 17 C 6.073590 8.067203 2.305008 7.770303 7.391880 18 C 5.267796 7.374665 1.379633 6.872353 6.573646 19 C 8.189867 10.338719 6.483146 1.169233 9.056007 20 C 5.629331 7.857684 2.463386 5.397660 6.857165 21 C 6.521541 8.774389 3.727276 4.840499 7.711895 22 C 7.227222 9.482439 4.871844 3.517547 8.310447 23 C 7.144343 9.356240 5.080184 2.605003 8.130850 24 C 6.336914 8.499024 4.247055 3.518951 7.320097 25 C 5.527169 7.709844 2.867520 4.842076 6.641941 26 C 4.001489 4.279476 4.422039 11.321611 4.597245 27 C 4.344623 4.332122 5.190017 11.497919 4.674154 28 C 5.408779 4.866183 6.541189 12.813085 5.489453 29 C 6.102166 5.329538 7.210518 13.896477 6.169006 30 C 5.863863 5.283006 6.682787 13.760199 6.110766 31 C 4.881927 4.777254 5.351683 12.537796 5.373986 32 H 2.099048 2.151112 6.377909 9.613280 1.080750 33 H 3.231787 2.148233 6.119888 12.216239 3.147346 34 H 3.250161 4.993770 1.934594 8.141183 4.368222 35 H 5.105342 6.104771 3.316449 10.941141 6.142202 36 H 6.945250 8.965891 3.347691 7.727839 8.252833 37 H 6.893203 9.102659 4.067267 5.643535 8.110303 38 H 8.050043 10.289996 5.829197 3.497739 9.103956 39 H 6.592695 8.638675 4.886879 3.500312 7.451519 40 H 5.131924 7.198626 2.523069 5.655327 6.216671 41 H 4.135264 4.404224 4.940789 10.698014 4.476431 42 H 7.038921 6.037367 8.285341 14.899327 6.978017 43 H 6.662327 5.963313 7.440935 14.668790 6.885058 44 H 3.260960 3.971255 4.037512 10.883630 4.124651 45 H 2.517532 4.194879 2.733463 9.121284 3.752239 46 H 5.641662 6.901991 3.005590 9.666582 6.636727 47 H 6.653735 7.874128 3.488461 10.588756 7.729345 48 H 6.076845 6.861607 4.187106 11.345692 6.940345 11 12 13 14 15 11 C 0.000000 12 C 2.523341 0.000000 13 C 3.343347 1.553611 0.000000 14 C 4.761085 2.549646 1.563924 0.000000 15 C 5.837707 3.921431 2.560051 1.535507 0.000000 16 C 5.441772 2.968030 2.521564 1.506450 2.487556 17 C 7.221079 4.776324 4.811745 3.917110 4.683524 18 C 6.663114 4.354522 4.257556 3.669413 4.361105 19 C 10.315438 8.889825 8.891241 8.911357 9.281450 20 C 7.362910 5.316720 5.262435 4.932159 5.497543 21 C 8.339334 6.342286 6.496459 6.139258 6.788307 22 C 9.206991 7.412582 7.558063 7.335696 7.904344 23 C 9.201417 7.601164 7.589393 7.529567 7.946263 24 C 8.325712 6.771678 6.567799 6.589511 6.884089 25 C 7.362640 5.585647 5.319346 5.229728 5.572842 26 C 3.218328 2.512285 1.526227 2.537976 3.003824 27 C 3.600161 3.567351 2.532862 3.628933 3.682083 28 C 4.234485 4.702231 3.806346 4.778870 4.685313 29 C 4.542416 5.063710 4.350694 5.133562 5.126998 30 C 4.240298 4.382968 3.849027 4.427678 4.660346 31 C 3.582986 3.107678 2.563062 3.125144 3.626320 32 H 3.131152 4.459872 5.200971 6.633340 7.613176 33 H 1.080502 2.856335 3.534136 4.814487 5.836245 34 H 4.356229 2.649711 1.924425 2.494253 3.084303 35 H 4.877944 2.750910 2.166509 1.092245 2.154857 36 H 8.146254 5.734869 5.870906 4.953725 5.683065 37 H 8.585350 6.496175 6.788018 6.305790 7.067094 38 H 10.039541 8.268012 8.516284 8.265758 8.884321 39 H 8.571945 7.231191 6.910264 7.064403 7.222464 40 H 6.821725 5.113861 4.611807 4.606966 4.795702 41 H 3.901019 3.806641 2.724623 3.870736 3.832708 42 H 5.366174 6.108256 5.433534 6.185336 6.095055 43 H 4.898282 5.065936 4.698263 5.102218 5.373648 44 H 2.737867 1.090471 2.189995 2.810323 4.228610 45 H 3.309941 1.090368 2.180618 2.759957 4.196959 46 H 6.016481 4.218956 2.780201 2.168966 1.091976 47 H 6.795742 4.716201 3.511131 2.172066 1.092418 48 H 5.800527 4.242680 2.824605 2.173869 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431564 0.000000 18 C 2.226654 1.365991 0.000000 19 C 7.735811 6.614549 5.703124 0.000000 20 C 3.596630 2.537711 1.474780 4.228428 0.000000 21 C 4.717801 3.034157 2.503671 3.719934 1.400114 22 C 5.973616 4.411319 3.775640 2.453723 2.420902 23 C 6.316962 5.203366 4.267362 1.435770 2.792658 24 C 5.537973 4.940037 3.764873 2.454340 2.420868 25 C 4.155095 3.757527 2.486893 3.720881 1.399666 26 C 3.866734 6.243938 5.750122 10.263149 6.751731 27 C 4.882552 7.242578 6.557860 10.505551 7.368141 28 C 6.138277 8.536147 7.911855 11.842092 8.749795 29 C 6.585545 8.991405 8.552827 12.885742 9.541874 30 C 5.873849 8.213331 7.955765 12.697773 9.081036 31 C 4.527385 6.847610 6.598354 11.453945 7.747888 32 H 6.802494 8.007634 7.101157 8.864954 7.175118 33 H 5.699466 7.614217 7.192163 11.223500 8.044136 34 H 2.460485 4.203528 3.183291 7.075458 3.778203 35 H 2.119917 4.266479 4.328755 9.791018 5.698874 36 H 3.490005 1.079742 2.208567 6.611846 2.939988 37 H 4.824336 2.751872 2.729242 4.584966 2.160942 38 H 6.860809 5.076768 4.649024 2.674681 3.403846 39 H 6.179178 5.876800 4.633554 2.675780 3.403878 40 H 3.776856 4.024290 2.686327 4.594389 2.150600 41 H 4.904636 7.145988 6.287242 9.748995 6.910704 42 H 7.650819 10.059196 9.630748 13.904799 10.613927 43 H 6.517102 8.771446 8.654386 13.588292 9.854600 44 H 3.359588 5.100517 4.953390 9.787587 6.059977 45 H 2.576998 3.930591 3.506858 8.028574 4.420660 46 H 2.772083 4.806710 4.205221 8.596584 5.106953 47 H 2.697537 4.499595 4.417356 9.471698 5.613285 48 H 3.440284 5.715819 5.413888 10.254652 6.541059 21 22 23 24 25 21 C 0.000000 22 C 1.385591 0.000000 23 C 2.407699 1.399502 0.000000 24 C 2.788493 2.425862 1.398916 0.000000 25 C 2.413843 2.788724 2.407838 1.386192 0.000000 26 C 8.010894 9.047542 9.001540 7.905178 6.701970 27 C 8.685914 9.588664 9.343765 8.134840 7.058302 28 C 10.069085 10.972156 10.704784 9.475961 8.423735 29 C 10.823418 11.826075 11.685738 10.512696 9.379154 30 C 10.297205 11.400109 11.422276 10.343503 9.120656 31 C 8.940335 10.067440 10.149479 9.121141 7.866008 32 H 7.940561 8.370489 8.084780 7.327003 6.841353 33 H 9.049306 10.004264 10.057197 9.163702 8.117577 34 H 5.099978 5.985120 5.821983 4.709098 3.526946 35 H 6.794115 8.062151 8.386184 7.534049 6.161463 36 H 2.940688 4.260676 5.272702 5.282381 4.282538 37 H 1.084450 2.133417 3.385708 3.872699 3.401470 38 H 2.147139 1.083889 2.156953 3.407500 3.872586 39 H 3.872472 3.407634 2.156400 1.083987 2.147778 40 H 3.395111 3.872257 3.390972 2.142664 1.083549 41 H 8.247289 9.035237 8.658372 7.396521 6.421658 42 H 11.901505 12.893116 12.724900 11.532300 10.420634 43 H 11.023491 12.178524 12.284228 11.252077 9.996626 44 H 7.002697 8.153521 8.468981 7.711601 6.487099 45 H 5.345386 6.431808 6.722577 6.016167 4.841924 46 H 6.464279 7.452116 7.324582 6.166341 4.934762 47 H 6.815906 7.974224 8.120202 7.150220 5.834067 48 H 7.845746 8.948581 8.942272 7.829807 6.547279 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385383 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381062 1.390394 0.000000 31 C 1.394832 2.378994 2.720761 2.393896 1.384246 32 H 5.568978 5.505277 6.288204 7.057237 7.108144 33 H 3.042770 3.526792 3.902184 3.891325 3.447381 34 H 3.197046 3.608763 4.993266 5.876855 5.635315 35 H 2.757534 4.039055 4.997675 5.054430 4.098484 36 H 7.297572 8.317764 9.606215 10.030981 9.208381 37 H 8.311296 9.126782 10.495378 11.135243 10.484784 38 H 10.020553 10.606510 11.990857 12.814543 12.342773 39 H 8.130460 8.175658 9.464054 10.593874 10.566347 40 H 5.893795 6.135104 7.479306 8.484181 8.316999 41 H 2.145781 1.081631 2.146199 3.402922 3.867553 42 H 3.907851 3.404514 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377688 2.162441 1.083413 44 H 2.749411 3.988991 4.923967 4.982536 4.054353 45 H 3.461288 4.470087 5.690828 6.121070 5.429555 46 H 3.331730 3.677347 4.770341 5.476391 5.249078 47 H 4.010783 4.742829 5.667143 5.991112 5.427566 48 H 2.669015 3.205284 3.956785 4.271960 3.877638 31 32 33 34 35 31 C 0.000000 32 H 6.412095 0.000000 33 H 2.987293 4.162027 0.000000 34 H 4.435296 5.003722 4.922424 0.000000 35 H 2.822933 7.125279 4.725544 3.495853 0.000000 36 H 7.845123 8.821202 8.544916 5.243532 5.211516 37 H 9.106018 8.406385 9.229202 5.632766 6.807620 38 H 10.995527 9.122025 10.841050 7.007231 8.929639 39 H 9.420247 7.366558 9.436217 4.992364 8.071262 40 H 7.120099 6.481165 7.536723 2.746305 5.621800 41 H 3.366898 5.162801 4.104910 3.168303 4.521610 42 H 3.386793 7.817757 4.653542 6.930132 6.061899 43 H 2.135447 7.901395 3.969429 6.556948 4.571157 44 H 2.817815 5.160127 2.702991 3.630789 2.565771 45 H 4.112310 4.600684 3.799647 2.536260 3.067840 46 H 4.259294 7.383401 6.171828 2.656016 3.061276 47 H 4.434486 8.582521 6.759676 3.898242 2.513936 48 H 3.078511 7.835405 5.638815 3.749829 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.331921 0.000000 38 H 4.725106 2.457814 0.000000 39 H 6.293447 4.956641 4.302228 0.000000 40 H 4.749533 4.297543 4.956127 2.472554 0.000000 41 H 8.221804 8.799616 10.075400 7.334614 5.453251 42 H 11.094848 12.218308 13.886082 11.572827 9.506118 43 H 9.717328 11.127233 13.089304 11.527531 9.234919 44 H 5.991314 7.010807 8.952847 8.232563 6.063937 45 H 4.836802 5.455785 7.247106 6.587340 4.545233 46 H 5.817297 6.900503 8.478529 6.389032 4.049475 47 H 5.391017 7.004115 8.906892 7.563491 5.166464 48 H 6.713201 8.126371 9.938763 8.092144 5.705996 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950549 2.519191 0.000000 44 H 4.471700 5.979391 4.534241 0.000000 45 H 4.539623 7.176218 6.085341 1.772345 0.000000 46 H 3.516700 6.436471 6.083838 4.762089 4.409178 47 H 4.911384 6.910832 6.008457 4.910390 4.851274 48 H 3.563052 5.173407 4.576285 4.425064 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774330 1.771388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320324 0.0729954 0.0655006 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2495349487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.2070837766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000580 -0.000234 0.000353 Rot= 1.000000 0.000001 -0.000015 -0.000017 Ang= 0.00 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2373 2263. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2927 901. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438296 A.U. after 11 cycles NFock= 11 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 0.000007992 0.000010990 0.000022289 2 9 0.000000733 0.000001977 0.000002197 3 9 -0.000002250 0.000000137 0.000000320 4 8 -0.000003380 -0.000003497 0.000003728 5 7 0.000008872 -0.000015710 -0.000014312 6 7 -0.000000528 0.000001985 0.000004174 7 7 -0.000000058 -0.000000494 0.000000995 8 7 0.000007556 0.000005528 0.000004524 9 7 -0.015242625 0.008882377 -0.013703635 10 6 0.000001154 -0.000000797 0.000000765 11 6 -0.000001510 0.000007034 0.000005272 12 6 0.000002858 0.000008592 0.000005271 13 6 -0.000001152 0.000016403 0.000003070 14 6 -0.000000463 0.000019619 0.000003875 15 6 0.000009030 -0.000001976 0.000002908 16 6 0.000008075 -0.000019255 -0.000000729 17 6 -0.000015260 -0.000014538 -0.000004459 18 6 0.000014720 0.000009723 -0.000001807 19 6 0.014945632 -0.008713316 0.013433250 20 6 -0.000035343 0.000008671 -0.000028757 21 6 0.000042343 0.000001426 0.000072138 22 6 -0.000186215 0.000077361 0.000088231 23 6 0.000341571 -0.000202032 0.000309607 24 6 0.000046310 0.000005024 -0.000219683 25 6 0.000054426 -0.000058814 0.000015513 26 6 -0.000009098 -0.000015535 -0.000006646 27 6 0.000005578 0.000010600 0.000004402 28 6 0.000000875 0.000000980 -0.000000192 29 6 -0.000000993 0.000001020 0.000000562 30 6 0.000001344 0.000003344 0.000001557 31 6 -0.000002468 -0.000002828 -0.000001035 32 1 0.000001790 -0.000002156 -0.000000698 33 1 0.000002900 -0.000002841 -0.000002234 34 1 0.000002086 -0.000000367 -0.000006465 35 1 -0.000007751 -0.000010321 -0.000003172 36 1 -0.000002272 -0.000004846 0.000000126 37 1 0.000009129 -0.000004654 0.000005661 38 1 0.000001239 0.000000111 -0.000007247 39 1 -0.000008454 -0.000002306 -0.000000281 40 1 0.000006378 -0.000002853 0.000005118 41 1 -0.000000803 -0.000000517 -0.000000799 42 1 -0.000000403 0.000001626 0.000000703 43 1 -0.000000507 0.000000918 0.000000776 44 1 -0.000000051 0.000000406 0.000003359 45 1 0.000003519 -0.000000520 0.000000658 46 1 -0.000001698 0.000000770 -0.000000242 47 1 -0.000001589 0.000001501 -0.000000163 48 1 -0.000001240 0.000002049 0.000001507 ------------------------------------------------------------------- Cartesian Forces: Max 0.015242625 RMS 0.002607605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022338779 RMS 0.001385775 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312151 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24704 -0.00002 0.00000 -0.00004 -0.00004 3.24699 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65274 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84017 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46164 -0.00001 0.00000 -0.00002 -0.00002 2.46162 R14 2.60713 -0.00001 0.00000 -0.00002 -0.00002 2.60711 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 0.00000 0.00000 0.00001 0.00001 2.95540 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 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 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78693 -0.00003 0.00000 -0.00007 -0.00007 2.78686 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71224 R33 2.64583 0.00006 0.00000 0.00013 0.00013 2.64596 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61839 -0.00008 0.00000 -0.00017 -0.00017 2.61822 R36 2.04931 -0.00001 0.00000 -0.00001 -0.00001 2.04930 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64502 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64357 0.00016 0.00000 0.00035 0.00035 2.64392 R40 2.61952 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04761 0.00000 0.00000 -0.00001 -0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86187 0.00000 0.00000 0.00001 0.00001 1.86188 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25690 0.00000 0.00000 0.00000 0.00000 2.25690 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95815 -0.00001 0.00000 -0.00003 -0.00003 1.95812 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90186 0.00000 0.00000 0.00000 0.00000 1.90187 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91430 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92944 0.00000 0.00000 0.00001 0.00001 1.92945 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94380 0.00000 0.00000 0.00000 0.00000 1.94380 A28 1.92698 0.00001 0.00000 0.00001 0.00001 1.92699 A29 1.88471 0.00000 0.00000 0.00000 0.00000 1.88470 A30 1.91491 0.00000 0.00000 -0.00001 -0.00001 1.91491 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88966 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14504 -0.00001 0.00000 -0.00001 -0.00001 2.14502 A41 2.15347 0.00000 0.00000 0.00001 0.00001 2.15348 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Converged? Maximum Force 0.022339 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032977 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.407843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993728 7.922636 6.673899 2 9 0 -2.011174 10.813464 2.838533 3 9 0 2.401917 9.473728 -0.007941 4 8 0 1.072445 8.392355 4.463406 5 7 0 1.121629 11.162791 5.087402 6 7 0 2.148809 10.897378 5.925843 7 7 0 2.715534 12.532734 4.470135 8 7 0 -0.510397 7.359577 6.486070 9 7 0 3.778839 4.297712 11.973321 10 6 0 3.075680 11.743486 5.516795 11 6 0 1.480062 12.132897 4.228074 12 6 0 -0.103271 10.394449 5.143550 13 6 0 -0.065079 9.168258 4.190288 14 6 0 -1.365503 8.318396 4.370568 15 6 0 -1.374601 7.103441 3.431640 16 6 0 -1.498363 7.857969 5.798766 17 6 0 -2.209701 7.232682 8.038303 18 6 0 -0.890483 7.007429 7.764699 19 6 0 2.999251 4.752387 11.272289 20 6 0 0.110696 6.431885 8.681898 21 6 0 -0.112661 6.392250 10.063584 22 6 0 0.828755 5.839402 10.916643 23 6 0 2.019286 5.322796 10.392370 24 6 0 2.258249 5.365124 9.014478 25 6 0 1.307396 5.916794 8.170186 26 6 0 0.058592 9.653388 2.748512 27 6 0 1.182581 9.327275 1.991776 28 6 0 1.305544 9.803072 0.696483 29 6 0 0.344018 10.604797 0.104030 30 6 0 -0.783015 10.936441 0.847673 31 6 0 -0.904225 10.459713 2.141572 32 1 0 4.043780 11.797609 5.994155 33 1 0 0.818334 12.511934 3.462613 34 1 0 0.912826 7.953517 5.317909 35 1 0 -2.220485 8.956152 4.135463 36 1 0 -2.758465 7.017592 8.942981 37 1 0 -1.020406 6.811129 10.483768 38 1 0 0.650347 5.814113 11.985441 39 1 0 3.181754 4.965555 8.611375 40 1 0 1.486540 5.945900 7.101951 41 1 0 1.957016 8.707578 2.423228 42 1 0 0.475163 10.959639 -0.910923 43 1 0 -1.567178 11.560454 0.435995 44 1 0 -0.942145 11.046241 4.897408 45 1 0 -0.211840 10.058907 6.175309 46 1 0 -0.494068 6.483089 3.611182 47 1 0 -2.270105 6.500603 3.599075 48 1 0 -1.367514 7.426288 2.388188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902279 0.000000 3 F 8.727305 5.419657 0.000000 4 O 4.651954 4.243901 4.788508 0.000000 5 N 5.472818 3.872195 5.518568 2.840265 0.000000 6 N 5.987852 5.181119 6.107425 3.093933 1.352231 7 N 7.661935 5.287701 5.432223 4.454496 2.190501 8 N 2.553282 5.242728 7.424513 2.768246 4.368548 9 N 9.332288 12.626307 13.123936 8.971593 10.079978 10 C 7.264675 5.823583 6.010697 4.043842 2.083243 11 C 6.612349 3.982519 5.085747 3.770039 1.344628 12 C 4.099581 3.021386 5.801858 2.419356 1.447025 13 C 4.036940 2.884655 4.878986 1.403773 2.488222 14 C 2.848346 2.998231 5.890636 2.440836 3.845810 15 C 3.715493 3.810679 5.631258 2.951927 5.044901 16 C 1.733827 4.214369 7.179186 2.945812 4.276943 17 C 1.718235 6.316568 9.541035 4.989710 5.937283 18 C 2.539900 6.325264 8.794115 4.082847 5.336998 19 C 8.192159 11.531230 12.243017 7.957564 9.103382 20 C 3.986458 7.605623 9.487667 4.750166 6.026929 21 C 4.704529 8.680602 10.828399 6.063570 7.003136 22 C 6.078825 9.902644 11.620228 6.944150 7.899639 23 C 6.761398 10.171161 11.204602 6.743242 7.940656 24 C 6.293047 9.276566 9.914904 5.593077 7.094137 25 C 4.976138 7.963468 8.985072 4.463611 6.087574 26 C 5.265057 2.374408 3.622359 2.357746 2.979723 27 C 6.429373 3.622959 2.346721 2.644837 3.599407 28 C 7.599295 4.075523 1.344141 4.029165 4.600307 29 C 7.842048 3.614966 2.350915 4.942638 5.074448 30 C 6.922079 2.342439 3.607685 4.794646 4.653407 31 C 5.598641 1.355076 4.064867 3.684034 3.643668 32 H 8.062506 6.898476 6.642387 4.771560 3.124767 33 H 6.775385 3.358630 4.876800 4.247010 2.133569 34 H 4.135315 4.782927 5.735252 0.973772 3.224310 35 H 2.847756 2.274961 6.229148 3.356903 4.116450 36 H 2.454218 7.227128 10.619847 6.052473 6.863184 37 H 4.432217 8.686192 11.352431 6.566967 7.255759 38 H 6.777731 10.758399 12.661043 7.962820 8.741477 39 H 7.115808 9.720610 9.758298 5.779082 7.420798 40 H 4.915640 7.355537 7.989621 3.621951 5.604241 41 H 6.572229 4.511515 2.587568 2.245920 3.718032 42 H 8.876154 4.501295 2.595320 5.985909 6.036479 43 H 7.360721 2.554861 4.506131 5.764070 5.387337 44 H 4.137852 2.331518 6.141498 3.360066 2.075775 45 H 3.542760 3.865364 6.738453 2.712452 2.044564 46 H 4.207235 4.653036 5.516222 2.612574 5.166170 47 H 3.464152 4.387054 6.608920 3.936805 5.954408 48 H 4.610667 3.477078 4.913456 3.345626 5.238610 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.461083 6.421228 0.000000 9 N 9.098603 11.191246 7.608053 0.000000 10 C 1.319965 1.359454 5.746137 9.880319 0.000000 11 C 2.203668 1.320929 5.643143 11.254481 2.087688 12 C 2.436552 3.601585 3.343435 9.944182 3.473463 13 C 3.302016 4.373765 2.956392 9.953568 4.272679 14 C 4.628220 5.867318 2.475054 10.021577 5.724438 15 C 5.747123 6.876402 3.184651 10.362933 6.758912 16 C 4.749318 6.432388 1.302636 8.868451 6.008213 17 C 6.073639 8.067237 2.305030 7.743450 7.391929 18 C 5.267864 7.374721 1.379625 6.845263 6.573717 19 C 8.189545 10.338452 6.482511 1.142774 9.055772 20 C 5.629421 7.857767 2.463337 5.370607 6.857267 21 C 6.521604 8.774446 3.727267 4.814349 7.711973 22 C 7.227292 9.482515 4.871779 3.492331 8.310549 23 C 7.144410 9.356326 5.080054 2.578028 8.130956 24 C 6.336993 8.499106 4.246891 3.493754 7.320210 25 C 5.527320 7.709987 2.867445 4.815941 6.642112 26 C 4.001494 4.279481 4.422066 11.296929 4.597252 27 C 4.344617 4.332109 5.190057 11.474680 4.674147 28 C 5.408772 4.866167 6.541225 12.790357 5.489444 29 C 6.102162 5.329531 7.210542 13.872901 6.169004 30 C 5.863866 5.283013 6.682799 13.735475 6.110773 31 C 4.881934 4.777267 5.351693 12.512579 5.373998 32 H 2.099047 2.151112 6.377981 9.595263 1.080750 33 H 3.231789 2.148232 6.119935 12.193038 3.147347 34 H 3.250163 4.993767 1.934665 8.116246 4.368221 35 H 5.105345 6.104770 3.316445 10.914438 6.142204 36 H 6.945300 8.965925 3.347712 7.701756 8.252882 37 H 6.893187 9.102626 4.067246 5.618610 8.110295 38 H 8.050075 10.290029 5.829139 3.476647 9.104015 39 H 6.592843 8.638833 4.886742 3.479253 7.451713 40 H 5.132150 7.198838 2.523004 5.630400 6.216919 41 H 4.135253 4.404202 4.940842 10.675684 4.476416 42 H 7.038916 6.037356 8.285365 14.876131 6.978013 43 H 6.662332 5.963324 7.440939 14.643675 6.885069 44 H 3.260957 3.971252 4.037542 10.858125 4.124647 45 H 2.517525 4.194873 2.733512 9.095813 3.752231 46 H 5.641667 6.901996 3.005575 9.641523 6.636734 47 H 6.653742 7.874132 3.488432 10.562691 7.729353 48 H 6.076841 6.861601 4.187092 11.320234 6.940342 11 12 13 14 15 11 C 0.000000 12 C 2.523340 0.000000 13 C 3.343348 1.553612 0.000000 14 C 4.761088 2.549652 1.563928 0.000000 15 C 5.837708 3.921434 2.560052 1.535508 0.000000 16 C 5.441792 2.968050 2.521579 1.506451 2.487551 17 C 7.221102 4.776339 4.811765 3.917107 4.683528 18 C 6.663154 4.354541 4.257568 3.669388 4.361077 19 C 10.315078 8.889316 8.890712 8.910738 9.280830 20 C 7.362966 5.316729 5.262433 4.932105 5.497482 21 C 8.339363 6.342272 6.496467 6.139225 6.788296 22 C 9.207021 7.412538 7.558047 7.335617 7.904292 23 C 9.201456 7.601120 7.589333 7.529444 7.946127 24 C 8.325743 6.771630 6.567685 6.589332 6.883852 25 C 7.362744 5.585687 5.319332 5.229645 5.572707 26 C 3.218330 2.512285 1.526226 2.537975 3.003820 27 C 3.600143 3.567345 2.532863 3.628942 3.682096 28 C 4.234463 4.702222 3.806346 4.778876 4.685325 29 C 4.542403 5.063701 4.350691 5.133560 5.127001 30 C 4.240299 4.382963 3.849023 4.427667 4.660337 31 C 3.582996 3.107677 2.563057 3.125130 3.626305 32 H 3.131152 4.459869 5.200976 6.633348 7.613183 33 H 1.080502 2.856335 3.534134 4.814488 5.836242 34 H 4.356227 2.649718 1.924428 2.494269 3.084309 35 H 4.877943 2.750914 2.166511 1.092245 2.154860 36 H 8.146276 5.734884 5.870927 4.953726 5.683074 37 H 8.585294 6.496095 6.787974 6.305725 7.067065 38 H 10.039532 8.267944 8.516251 8.265675 8.884272 39 H 8.572041 7.231189 6.910185 7.064244 7.222229 40 H 6.821887 5.113944 4.611821 4.606880 4.795541 41 H 3.900995 3.806634 2.724627 3.870753 3.832731 42 H 5.366157 6.108245 5.433531 6.185334 6.095059 43 H 4.898288 5.065932 4.698257 5.102203 5.373634 44 H 2.737867 1.090472 2.189996 2.810325 4.228612 45 H 3.309939 1.090369 2.180620 2.759966 4.196965 46 H 6.016484 4.218958 2.780203 2.168967 1.091975 47 H 6.795744 4.716207 3.511134 2.172068 1.092418 48 H 5.800520 4.242676 2.824599 2.173865 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431566 0.000000 18 C 2.226619 1.365992 0.000000 19 C 7.735155 6.613902 5.702493 0.000000 20 C 3.596560 2.537663 1.474742 4.227834 0.000000 21 C 4.717751 3.034084 2.503662 3.719424 1.400184 22 C 5.973505 4.411154 3.775555 2.453393 2.420894 23 C 6.316816 5.203232 4.267247 1.435254 2.792581 24 C 5.537799 4.939966 3.764787 2.454026 2.420862 25 C 4.155007 3.757516 2.486881 3.720384 1.399735 26 C 3.866742 6.243946 5.750129 10.262654 6.751732 27 C 4.882570 7.242609 6.557890 10.505132 7.368172 28 C 6.138290 8.536168 7.911879 11.841694 8.749824 29 C 6.585548 8.991403 8.552830 12.885300 9.541880 30 C 5.873843 8.213308 7.955748 12.697270 9.081015 31 C 4.527377 6.847586 6.598334 11.453414 7.747861 32 H 6.802522 8.007692 7.101240 8.864812 7.175244 33 H 5.699482 7.614226 7.192189 11.223102 8.044172 34 H 2.460526 4.203608 3.183361 7.074959 3.778254 35 H 2.119915 4.266453 4.328716 9.790381 5.698807 36 H 3.490011 1.079745 2.208577 6.611212 2.939949 37 H 4.824268 2.751805 2.729240 4.584519 2.161007 38 H 6.860704 5.076624 4.648959 2.674546 3.403859 39 H 6.179024 5.876739 4.633489 2.675670 3.403894 40 H 3.776764 4.024271 2.686320 4.593962 2.150666 41 H 4.904664 7.146042 6.287294 9.748624 6.910762 42 H 7.650822 10.059192 9.630751 13.904375 10.613935 43 H 6.517089 8.771405 8.654355 13.587764 9.854563 44 H 3.359599 5.100505 4.953386 9.787048 6.059961 45 H 2.577025 3.930616 3.506884 8.028042 4.420668 46 H 2.772079 4.806733 4.205209 8.595997 5.106910 47 H 2.697530 4.499592 4.417313 9.471039 5.613202 48 H 3.440277 5.715817 5.413859 10.254054 6.541004 21 22 23 24 25 21 C 0.000000 22 C 1.385501 0.000000 23 C 2.407702 1.399682 0.000000 24 C 2.788696 2.426237 1.399101 0.000000 25 C 2.414037 2.788927 2.407846 1.386106 0.000000 26 C 8.010907 9.047542 9.001496 7.905064 6.701955 27 C 8.685972 9.588727 9.343763 8.134743 7.058308 28 C 10.069140 10.972223 10.704790 9.475867 8.423740 29 C 10.823439 11.826096 11.685718 10.512589 9.379144 30 C 10.297187 11.400077 11.422221 10.343382 9.120629 31 C 8.940308 10.067391 10.149409 9.121015 7.865976 32 H 7.940665 8.370634 8.084929 7.327165 6.841557 33 H 9.049315 10.004267 10.057213 9.163704 8.117654 34 H 5.100060 5.985179 5.821950 4.708987 3.526955 35 H 6.794051 8.062034 8.386049 7.533878 6.161382 36 H 2.940592 4.260472 5.272568 5.282346 4.282545 37 H 1.084442 2.133314 3.385737 3.872895 3.401640 38 H 2.147081 1.083881 2.157142 3.407868 3.872780 39 H 3.872666 3.408002 2.156594 1.083979 2.147725 40 H 3.395282 3.872454 3.391008 2.142567 1.083543 41 H 8.247384 9.035347 8.658397 7.396439 6.421683 42 H 11.901528 12.893144 12.724887 11.532197 10.420625 43 H 11.023449 12.178461 12.284157 11.251950 9.996589 44 H 7.002646 8.153432 8.468914 7.711542 6.487121 45 H 5.345361 6.431741 6.722520 6.016130 4.841974 46 H 6.464303 7.452110 7.324462 6.166093 4.934621 47 H 6.815877 7.974141 8.120035 7.149957 5.833901 48 H 7.845737 8.948539 8.942149 7.829576 6.547153 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442890 2.786028 2.381063 1.390394 0.000000 31 C 1.394831 2.378994 2.720760 2.393895 1.384245 32 H 5.568987 5.505274 6.288199 7.057238 7.108153 33 H 3.042768 3.526767 3.902151 3.891301 3.447377 34 H 3.197043 3.608758 4.993261 5.876850 5.635310 35 H 2.757529 4.039057 4.997673 5.054420 4.098467 36 H 7.297581 8.317796 9.606237 10.030977 9.208354 37 H 8.311249 9.126777 10.495366 11.135193 10.484697 38 H 10.020533 10.606551 11.990899 12.814539 12.342716 39 H 8.130381 8.175597 9.463998 10.593806 10.566264 40 H 5.893805 6.135142 7.479342 8.484196 8.316993 41 H 2.145782 1.081631 2.146199 3.402923 3.867554 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377689 2.162441 1.083413 44 H 2.749412 3.988985 4.923956 4.982525 4.054347 45 H 3.461289 4.470083 5.690821 6.121063 5.429550 46 H 3.331731 3.677366 4.770363 5.476402 5.249077 47 H 4.010779 4.742840 5.667152 5.991110 5.427551 48 H 2.669004 3.205289 3.956792 4.271959 3.877627 31 32 33 34 35 31 C 0.000000 32 H 6.412107 0.000000 33 H 2.987301 4.162027 0.000000 34 H 4.435292 5.003722 4.922421 0.000000 35 H 2.822913 7.125281 4.725541 3.495868 0.000000 36 H 7.845099 8.821263 8.544924 5.243614 5.211494 37 H 9.105927 8.406402 9.229126 5.632809 6.807517 38 H 10.995456 9.122123 10.841016 7.007277 8.929515 39 H 9.420157 7.366811 9.436279 4.992281 8.071111 40 H 7.120086 6.481450 7.536849 2.746357 5.621717 41 H 3.366899 5.162790 4.104881 3.168298 4.521620 42 H 3.386792 7.817757 4.653515 6.930127 6.061888 43 H 2.135446 7.901408 3.969433 6.556943 4.571134 44 H 2.817816 5.160122 2.702995 3.630797 2.565771 45 H 4.112309 4.600675 3.799648 2.536273 3.067849 46 H 4.259286 7.383411 6.171827 2.656017 3.061278 47 H 4.434468 8.582531 6.759674 3.898257 2.513941 48 H 3.078493 7.835403 5.638804 3.749825 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.331845 0.000000 38 H 4.724926 2.457738 0.000000 39 H 6.293411 4.956828 4.302603 0.000000 40 H 4.749525 4.297683 4.956315 2.472486 0.000000 41 H 8.221860 8.799651 10.075487 7.334568 5.453316 42 H 11.094841 12.218258 13.886084 11.572763 9.506135 43 H 9.717283 11.127120 13.089216 11.527441 9.234900 44 H 5.991301 7.010686 8.952732 8.232548 6.063992 45 H 4.836828 5.455699 7.247018 6.587347 4.545326 46 H 5.817325 6.900513 8.478527 6.388780 4.049302 47 H 5.391021 7.004083 8.906820 7.563220 5.166258 48 H 6.713203 8.126335 9.938719 8.091916 5.705851 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950550 2.519191 0.000000 44 H 4.471693 5.979378 4.534235 0.000000 45 H 4.539619 7.176209 6.085337 1.772345 0.000000 46 H 3.516731 6.436485 6.083832 4.762090 4.409181 47 H 4.911406 6.910831 6.008434 4.910394 4.851286 48 H 3.563064 5.173409 4.576271 4.425062 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774330 1.771387 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321791 0.0730471 0.0655520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1286798256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0862185887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000507 0.000264 -0.000395 Rot= 1.000000 -0.000002 0.000016 0.000015 Ang= 0.00 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3661 3563. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3651 3556. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390344 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001090 0.000035522 -0.000023369 2 9 0.000001297 0.000003503 0.000000019 3 9 0.000000793 -0.000000578 -0.000002018 4 8 0.000001216 0.000003563 -0.000006437 5 7 0.000011002 -0.000013308 -0.000014609 6 7 -0.000001437 0.000003435 0.000002404 7 7 0.000003409 0.000001124 0.000001132 8 7 -0.000005296 0.000021517 0.000002730 9 7 0.029604413 -0.017258239 0.026607707 10 6 0.000001323 0.000000078 -0.000000167 11 6 -0.000002712 0.000003827 0.000007471 12 6 0.000000050 0.000005557 0.000005688 13 6 -0.000005977 0.000009992 0.000004773 14 6 0.000000279 0.000014861 0.000007538 15 6 0.000010277 0.000003705 0.000000035 16 6 -0.000028607 -0.000005052 -0.000013098 17 6 0.000013241 -0.000025928 -0.000009317 18 6 -0.000022638 0.000008549 0.000011530 19 6 -0.029026528 0.016917404 -0.026091901 20 6 0.000061201 -0.000038466 0.000052715 21 6 -0.000046115 0.000071346 -0.000131204 22 6 0.000361770 -0.000159533 -0.000173842 23 6 -0.000665466 0.000387333 -0.000604640 24 6 -0.000086762 -0.000005449 0.000424408 25 6 -0.000141400 0.000035805 -0.000041585 26 6 -0.000006534 -0.000014424 -0.000004212 27 6 0.000004832 0.000011587 0.000003237 28 6 -0.000002497 0.000001865 0.000001320 29 6 0.000000150 0.000000698 -0.000000070 30 6 0.000000385 0.000003649 0.000001761 31 6 -0.000002741 -0.000002952 -0.000000504 32 1 0.000001994 -0.000002078 -0.000000718 33 1 0.000002687 -0.000003036 -0.000002215 34 1 -0.000007733 -0.000008572 0.000007260 35 1 -0.000007356 -0.000010603 -0.000004488 36 1 0.000003605 -0.000006217 -0.000003545 37 1 -0.000016174 0.000010148 -0.000012411 38 1 0.000000381 -0.000002007 0.000012578 39 1 0.000010237 -0.000009304 -0.000004584 40 1 -0.000013818 0.000008086 -0.000012585 41 1 -0.000001385 -0.000000631 -0.000000010 42 1 -0.000000366 0.000001636 0.000000486 43 1 -0.000000537 0.000000998 0.000000645 44 1 0.000000092 0.000000635 0.000003390 45 1 0.000002642 -0.000002930 -0.000000548 46 1 -0.000001511 0.000000493 0.000000187 47 1 -0.000001759 0.000002181 0.000001111 48 1 -0.000000836 0.000000212 -0.000002050 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604413 RMS 0.005064281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043384780 RMS 0.002691344 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312142 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27644 R2 3.24699 0.00004 0.00000 0.00004 0.00004 3.24704 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65274 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84018 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46162 0.00002 0.00000 0.00002 0.00002 2.46164 R14 2.60711 0.00001 0.00000 0.00002 0.00002 2.60713 R15 2.15953 0.04338 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95540 -0.00001 0.00000 -0.00001 -0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 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 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78686 0.00006 0.00000 0.00007 0.00007 2.78693 R32 2.71224 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64596 -0.00012 0.00000 -0.00013 -0.00013 2.64583 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61822 0.00015 0.00000 0.00017 0.00017 2.61839 R36 2.04930 0.00001 0.00000 0.00002 0.00002 2.04931 R37 2.64502 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64392 -0.00030 0.00000 -0.00035 -0.00035 2.64357 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61952 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04760 0.00001 0.00000 0.00001 0.00001 2.04761 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86188 -0.00001 0.00000 -0.00001 -0.00001 1.86188 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25690 0.00000 0.00000 0.00000 0.00000 2.25690 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95812 0.00002 0.00000 0.00003 0.00003 1.95815 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90187 0.00000 0.00000 0.00000 0.00000 1.90187 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91430 A22 1.92945 -0.00001 0.00000 -0.00001 -0.00001 1.92944 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A26 1.92731 0.00001 0.00000 0.00001 0.00001 1.92731 A27 1.94380 0.00000 0.00000 0.00000 0.00000 1.94380 A28 1.92699 -0.00001 0.00000 -0.00002 -0.00002 1.92697 A29 1.88470 0.00001 0.00000 0.00001 0.00001 1.88471 A30 1.91491 0.00001 0.00000 0.00001 0.00001 1.91492 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88966 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14502 0.00001 0.00000 0.00002 0.00002 2.14504 A41 2.15348 -0.00001 0.00000 -0.00001 -0.00001 2.15347 A42 1.92606 0.00002 0.00000 0.00002 0.00002 1.92608 A43 2.10995 0.00000 0.00000 -0.00001 -0.00001 2.10994 A44 2.24696 -0.00001 0.00000 -0.00001 -0.00001 2.24695 A45 1.99282 -0.00003 0.00000 -0.00003 -0.00003 1.99279 A46 2.08173 0.00001 0.00000 0.00001 0.00001 2.08174 A47 2.20859 0.00002 0.00000 0.00002 0.00002 2.20861 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09054 0.00005 0.00000 0.00005 0.00005 2.09059 A50 2.07912 -0.00009 0.00000 -0.00010 -0.00010 2.07902 A51 2.10653 -0.00001 0.00000 -0.00001 -0.00001 2.10652 A52 2.10011 -0.00001 0.00000 -0.00002 -0.00002 2.10009 A53 2.07639 0.00003 0.00000 0.00003 0.00003 2.07642 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08827 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09526 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09346 0.00003 0.00000 0.00003 0.00003 2.09349 A59 2.09786 -0.00007 0.00000 -0.00008 -0.00008 2.09778 A60 2.08835 0.00009 0.00000 0.00011 0.00011 2.08846 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10629 -0.00001 0.00000 -0.00001 -0.00001 2.10628 A64 2.08504 -0.00001 0.00000 -0.00001 -0.00001 2.08503 A65 2.09183 0.00002 0.00000 0.00003 0.00003 2.09186 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -1.09877 D33 3.07082 0.00000 0.00000 0.00000 0.00000 3.07082 D34 -1.08956 0.00000 0.00000 0.00000 0.00000 -1.08957 D35 1.02651 0.00000 0.00000 0.00000 0.00000 1.02651 D36 -1.11711 0.00000 0.00000 0.00000 0.00000 -1.11710 D37 1.00570 0.00000 0.00000 0.00000 0.00000 1.00569 D38 3.12177 0.00000 0.00000 0.00000 0.00000 3.12177 D39 -1.03991 0.00000 0.00000 0.00000 0.00000 -1.03991 D40 1.09199 0.00000 0.00000 0.00000 0.00000 1.09199 D41 -3.12832 0.00000 0.00000 0.00000 0.00000 -3.12832 D42 3.12958 0.00000 0.00000 0.00000 0.00000 3.12958 D43 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02170 D44 1.04117 0.00000 0.00000 0.00000 0.00000 1.04117 D45 1.02523 0.00000 0.00000 0.00000 0.00000 1.02523 D46 -3.12605 0.00000 0.00000 0.00000 0.00000 -3.12605 D47 -1.06318 0.00000 0.00000 0.00000 0.00000 -1.06318 D48 -0.02937 -0.00001 0.00000 -0.00001 -0.00001 -0.02938 D49 -3.13870 0.00000 0.00000 0.00000 0.00000 -3.13870 D50 2.04332 -0.00001 0.00000 -0.00001 -0.00001 2.04331 D51 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0.00000 0.00000 0.00000 -0.01446 D70 3.13770 0.00000 0.00000 -0.00001 -0.00001 3.13770 D71 3.10454 0.00000 0.00000 0.00000 0.00000 3.10454 D72 -0.02648 -0.00001 0.00000 -0.00001 -0.00001 -0.02649 D73 2.83974 -0.00004 0.00000 -0.00004 -0.00004 2.83970 D74 -0.29999 -0.00004 0.00000 -0.00004 -0.00004 -0.30003 D75 -0.31291 -0.00004 0.00000 -0.00004 -0.00004 -0.31295 D76 2.83054 -0.00003 0.00000 -0.00004 -0.00004 2.83051 D77 3.13205 0.00000 0.00000 0.00000 0.00000 3.13206 D78 -0.02845 0.00000 0.00000 0.00000 0.00000 -0.02845 D79 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11129 0.00000 0.00000 0.00000 0.00000 3.11129 D81 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D84 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D85 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D86 3.13910 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11582 0.00000 0.00000 0.00000 0.00000 -3.11581 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13860 -0.00001 0.00000 -0.00001 -0.00001 3.13860 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14106 0.00001 0.00000 0.00001 0.00001 3.14107 D94 0.00231 0.00000 0.00000 0.00000 0.00000 0.00231 D95 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D96 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13525 0.00000 0.00000 0.00000 0.00000 -3.13526 D99 3.13871 0.00000 0.00000 0.00000 0.00000 3.13872 D100 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D101 -3.10943 0.00000 0.00000 0.00000 0.00000 -3.10943 D102 0.02615 0.00000 0.00000 0.00000 0.00000 0.02616 D103 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D104 3.13722 0.00000 0.00000 0.00000 0.00000 3.13722 D105 -0.02281 0.00000 0.00000 0.00000 0.00000 -0.02281 D106 3.10824 0.00000 0.00000 0.00000 0.00000 3.10823 D107 -3.13310 0.00000 0.00000 0.00000 0.00000 -3.13309 D108 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13986 0.00000 0.00000 0.00000 0.00000 3.13986 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13216 0.00000 0.00000 0.00000 0.00000 3.13216 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00848 0.00000 0.00000 0.00000 0.00000 -0.00849 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032973 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.067000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994303 7.923115 6.673280 2 9 0 -2.011247 10.813841 2.837924 3 9 0 2.402061 9.473807 -0.008077 4 8 0 1.072041 8.392515 4.463125 5 7 0 1.121364 11.162953 5.087112 6 7 0 2.148443 10.897476 5.925656 7 7 0 2.715423 12.532788 4.469998 8 7 0 -0.511005 7.359875 6.485626 9 7 0 3.796287 4.287054 11.989735 10 6 0 3.075412 11.743520 5.516697 11 6 0 1.479947 12.133031 4.227817 12 6 0 -0.103597 10.394696 5.143145 13 6 0 -0.065398 9.168500 4.189892 14 6 0 -1.365894 8.318729 4.370053 15 6 0 -1.374987 7.103770 3.431130 16 6 0 -1.498899 7.858329 5.798244 17 6 0 -2.210388 7.233113 8.037753 18 6 0 -0.891168 7.007760 7.764250 19 6 0 2.998686 4.752281 11.272447 20 6 0 0.109951 6.432149 8.681532 21 6 0 -0.113385 6.392563 10.063151 22 6 0 0.828068 5.839617 10.916252 23 6 0 2.018438 5.322938 10.392163 24 6 0 2.257367 5.365207 9.014450 25 6 0 1.306586 5.916940 8.169977 26 6 0 0.058451 9.653621 2.748127 27 6 0 1.182500 9.327435 1.991511 28 6 0 1.305633 9.803223 0.696231 29 6 0 0.344225 10.605013 0.103675 30 6 0 -0.782865 10.936732 0.847197 31 6 0 -0.904247 10.460012 2.141083 32 1 0 4.043469 11.797581 5.994152 33 1 0 0.818321 12.512108 3.462288 34 1 0 0.912297 7.953688 5.317618 35 1 0 -2.220814 8.956536 4.134866 36 1 0 -2.759221 7.018071 8.942398 37 1 0 -1.021102 6.811533 10.483323 38 1 0 0.649634 5.814383 11.985055 39 1 0 3.180864 4.965535 8.611408 40 1 0 1.485809 5.945968 7.101747 41 1 0 1.956847 8.707687 2.423046 42 1 0 0.475503 10.959847 -0.911263 43 1 0 -1.566943 11.560798 0.435435 44 1 0 -0.942402 11.046546 4.896919 45 1 0 -0.212289 10.059164 6.174895 46 1 0 -0.494510 6.483362 3.610754 47 1 0 -2.270545 6.500991 3.598490 48 1 0 -1.367786 7.426609 2.387675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902311 0.000000 3 F 8.727309 5.419658 0.000000 4 O 4.651911 4.243909 4.788506 0.000000 5 N 5.472768 3.872206 5.518547 2.840268 0.000000 6 N 5.987788 5.181130 6.107401 3.093942 1.352230 7 N 7.661887 5.287708 5.432193 4.454505 2.190503 8 N 2.553277 5.242742 7.424476 2.768193 4.368509 9 N 9.359367 12.652353 13.145104 8.995898 10.103435 10 C 7.264615 5.823593 6.010668 4.043853 2.083244 11 C 6.612307 3.982525 5.085722 3.770043 1.344628 12 C 4.099537 3.021399 5.801848 2.419355 1.447027 13 C 4.036915 2.884665 4.878987 1.403772 2.488222 14 C 2.848348 2.998247 5.890646 2.440826 3.845808 15 C 3.715514 3.810688 5.631279 2.951918 5.044899 16 C 1.733815 4.214386 7.179180 2.945782 4.276918 17 C 1.718258 6.316604 9.541005 4.989641 5.937212 18 C 2.539934 6.325308 8.794078 4.082789 5.336945 19 C 8.192829 11.531831 12.243324 7.958023 9.103813 20 C 3.986533 7.605686 9.487611 4.750117 6.026883 21 C 4.704626 8.680639 10.828258 6.063443 7.003012 22 C 6.079005 9.902727 11.620059 6.944038 7.899545 23 C 6.761552 10.171278 11.204547 6.743253 7.940660 24 C 6.293171 9.276753 9.915015 5.593224 7.094247 25 C 4.976192 7.963570 8.985095 4.463657 6.087612 26 C 5.265054 2.374410 3.622361 2.357747 2.979718 27 C 6.429367 3.622959 2.346723 2.644835 3.599390 28 C 7.599301 4.075523 1.344142 4.029163 4.600289 29 C 7.842070 3.614965 2.350916 4.942638 5.074435 30 C 6.922108 2.342438 3.607686 4.794648 4.653401 31 C 5.598660 1.355076 4.064869 3.684038 3.643667 32 H 8.062440 6.898486 6.642357 4.771573 3.124768 33 H 6.775355 3.358630 4.876776 4.247011 2.133567 34 H 4.135249 4.782935 5.735258 0.973779 3.224317 35 H 2.847769 2.274986 6.229167 3.356898 4.116455 36 H 2.454234 7.227167 10.619815 6.052400 6.863105 37 H 4.432331 8.686252 11.352322 6.566852 7.255626 38 H 6.777904 10.758480 12.660869 7.962703 8.741359 39 H 7.115919 9.720793 9.758410 5.779237 7.420929 40 H 4.915699 7.355663 7.989666 3.622033 5.604329 41 H 6.572208 4.511516 2.587569 2.245915 3.718012 42 H 8.876182 4.501294 2.595320 5.985909 6.036464 43 H 7.360761 2.554859 4.506132 5.764073 5.387334 44 H 4.137823 2.331533 6.141493 3.360065 2.075777 45 H 3.542696 3.865380 6.738443 2.712449 2.044566 46 H 4.207246 4.653042 5.516232 2.612562 5.166164 47 H 3.464187 4.387068 6.608949 3.936792 5.954404 48 H 4.610693 3.477083 4.913491 3.345627 5.238616 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.461038 6.421186 0.000000 9 N 9.120643 11.211906 7.634802 0.000000 10 C 1.319966 1.359454 5.746091 9.900443 0.000000 11 C 2.203666 1.320930 5.643104 11.277064 2.087688 12 C 2.436555 3.601589 3.343408 9.969362 3.473467 13 C 3.302019 4.373770 2.956364 9.978912 4.272684 14 C 4.628219 5.867319 2.475053 10.047988 5.724438 15 C 5.747124 6.876404 3.184651 10.388729 6.758914 16 C 4.749291 6.432365 1.302646 8.895367 6.008187 17 C 6.073543 8.067159 2.305009 7.770301 7.391832 18 C 5.267785 7.374655 1.379633 6.872351 6.573636 19 C 8.189903 10.338754 6.483142 1.169233 9.056046 20 C 5.629338 7.857691 2.463385 5.397658 6.857172 21 C 6.521424 8.774274 3.727261 4.840499 7.711771 22 C 7.227128 9.482344 4.871832 3.517548 8.310345 23 C 7.144373 9.356269 5.080179 2.605003 8.130882 24 C 6.337075 8.499181 4.247062 3.518950 7.320270 25 C 5.527336 7.710001 2.867531 4.842075 6.642115 26 C 4.001492 4.279479 4.422042 11.321607 4.597250 27 C 4.344603 4.332094 5.190022 11.497905 4.674133 28 C 5.408753 4.866143 6.541195 12.813068 5.489423 29 C 6.102148 5.329510 7.210523 13.896466 6.168986 30 C 5.863860 5.283001 6.682791 13.760196 6.110764 31 C 4.881935 4.777264 5.351686 12.537797 5.373997 32 H 2.099048 2.151112 6.377932 9.613331 1.080750 33 H 3.231787 2.148233 6.119902 12.216266 3.147346 34 H 3.250178 4.993784 1.934593 8.141176 4.368241 35 H 5.105349 6.104779 3.316451 10.941139 6.142211 36 H 6.945191 8.965835 3.347690 7.727833 8.252772 37 H 6.892987 9.102442 4.067242 5.643538 8.110074 38 H 8.049881 10.289827 5.829181 3.497740 9.103776 39 H 6.592957 8.638937 4.886891 3.500311 7.451808 40 H 5.132222 7.198906 2.523094 5.655328 6.216980 41 H 4.135235 4.404186 4.940794 10.697994 4.476399 42 H 7.038899 6.037330 8.285347 14.899313 6.977990 43 H 6.662328 5.963314 7.440939 14.668791 6.885061 44 H 3.260958 3.971254 4.037529 10.883654 4.124649 45 H 2.517528 4.194877 2.733486 9.121311 3.752235 46 H 5.641665 6.901994 3.005568 9.666542 6.636733 47 H 6.653739 7.874133 3.488440 10.588718 7.729352 48 H 6.076850 6.861613 4.187091 11.345660 6.940354 11 12 13 14 15 11 C 0.000000 12 C 2.523341 0.000000 13 C 3.343348 1.553611 0.000000 14 C 4.761087 2.549647 1.563924 0.000000 15 C 5.837707 3.921430 2.560049 1.535507 0.000000 16 C 5.441769 2.968026 2.521561 1.506450 2.487558 17 C 7.221038 4.776288 4.811729 3.917111 4.683545 18 C 6.663104 4.354514 4.257549 3.669411 4.361104 19 C 10.315467 8.889845 8.891242 8.911350 9.281421 20 C 7.362916 5.316725 5.262432 4.932155 5.497530 21 C 8.339233 6.342209 6.496407 6.139240 6.788311 22 C 9.206910 7.412524 7.558020 7.335680 7.904340 23 C 9.201441 7.601181 7.589393 7.529560 7.946237 24 C 8.325845 6.771773 6.567849 6.589517 6.884044 25 C 7.362777 5.585752 5.319404 5.229738 5.572798 26 C 3.218324 2.512282 1.526227 2.537979 3.003827 27 C 3.600126 3.567336 2.532862 3.628947 3.682109 28 C 4.234441 4.702214 3.806346 4.778886 4.685344 29 C 4.542384 5.063698 4.350693 5.133574 5.127022 30 C 4.240288 4.382964 3.849027 4.427682 4.660355 31 C 3.582992 3.107680 2.563062 3.125143 3.626317 32 H 3.131152 4.459872 5.200982 6.633349 7.613187 33 H 1.080502 2.856335 3.534131 4.814485 5.836239 34 H 4.356237 2.649717 1.924427 2.494251 3.084293 35 H 4.877950 2.750915 2.166512 1.092245 2.154857 36 H 8.146204 5.734828 5.870889 4.953727 5.683091 37 H 8.585159 6.496027 6.787926 6.305759 7.067111 38 H 10.039397 8.267912 8.516217 8.265735 8.884326 39 H 8.572164 7.231343 6.910350 7.064418 7.222403 40 H 6.821969 5.114050 4.611925 4.606990 4.795632 41 H 3.900976 3.806621 2.724622 3.870753 3.832740 42 H 5.366136 6.108241 5.433534 6.185350 6.095082 43 H 4.898280 5.065936 4.698263 5.102220 5.373652 44 H 2.737869 1.090472 2.189996 2.810324 4.228611 45 H 3.309940 1.090369 2.180618 2.759959 4.196959 46 H 6.016478 4.218953 2.780198 2.168966 1.091976 47 H 6.795743 4.716201 3.511130 2.172066 1.092418 48 H 5.800528 4.242679 2.824604 2.173868 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431565 0.000000 18 C 2.226653 1.365990 0.000000 19 C 7.735807 6.614547 5.703122 0.000000 20 C 3.596628 2.537709 1.474779 4.228426 0.000000 21 C 4.717791 3.034170 2.503670 3.719934 1.400113 22 C 5.973607 4.411327 3.775639 2.453723 2.420901 23 C 6.316958 5.203363 4.267360 1.435770 2.792656 24 C 5.537976 4.940025 3.764871 2.454340 2.420867 25 C 4.155100 3.757513 2.486891 3.720881 1.399666 26 C 3.866734 6.243928 5.750117 10.263145 6.751728 27 C 4.882560 7.242576 6.557858 10.505539 7.368136 28 C 6.138287 8.536148 7.911855 11.842077 8.749791 29 C 6.585553 8.991404 8.552826 12.885733 9.541872 30 C 5.873852 8.213324 7.955763 12.697771 9.081034 31 C 4.527383 6.847597 6.598349 11.453946 7.747887 32 H 6.802495 8.007584 7.101146 8.865000 7.175126 33 H 5.699462 7.614181 7.192154 11.223524 8.044141 34 H 2.460481 4.203514 3.183281 7.075452 3.778196 35 H 2.119917 4.266476 4.328754 9.791016 5.698874 36 H 3.490006 1.079742 2.208565 6.611840 2.939984 37 H 4.824317 2.751898 2.729239 4.584969 2.160941 38 H 6.860797 5.076783 4.649024 2.674681 3.403845 39 H 6.179185 5.876784 4.633552 2.675780 3.403878 40 H 3.776868 4.024267 2.686323 4.594390 2.150599 41 H 4.904646 7.145988 6.287241 9.748977 6.910698 42 H 7.650829 10.059197 9.630748 13.904788 10.613925 43 H 6.517103 8.771437 8.654384 13.588293 9.854599 44 H 3.359584 5.100480 4.953383 9.787609 6.059983 45 H 2.576995 3.930547 3.506849 8.028599 4.420668 46 H 2.772084 4.806733 4.205218 8.596546 5.106935 47 H 2.697540 4.499630 4.417357 9.471663 5.613271 48 H 3.440285 5.715838 5.413886 10.254623 6.541047 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407699 1.399502 0.000000 24 C 2.788494 2.425863 1.398917 0.000000 25 C 2.413844 2.788725 2.407838 1.386192 0.000000 26 C 8.010843 9.047498 9.001536 7.905222 6.702021 27 C 8.685860 9.588613 9.343754 8.134880 7.058351 28 C 10.069032 10.972105 10.704772 9.475999 8.423781 29 C 10.823369 11.826028 11.685730 10.512735 9.379201 30 C 10.297159 11.400068 11.422274 10.343545 9.120703 31 C 8.940288 10.067401 10.149479 9.121185 7.866056 32 H 7.940428 8.370377 8.084816 7.327196 6.841541 33 H 9.049216 10.004191 10.057217 9.163818 8.117696 34 H 5.099924 5.985073 5.821976 4.709142 3.527005 35 H 6.794099 8.062138 8.386182 7.534062 6.161478 36 H 2.940714 4.260692 5.272696 5.282358 4.282512 37 H 1.084450 2.133420 3.385710 3.872701 3.401470 38 H 2.147139 1.083889 2.156953 3.407501 3.872586 39 H 3.872473 3.407635 2.156400 1.083987 2.147778 40 H 3.395111 3.872258 3.390973 2.142666 1.083549 41 H 8.247233 9.035182 8.658357 7.396559 6.421707 42 H 11.901456 12.893068 12.724891 11.532338 10.420679 43 H 11.023448 12.178486 12.284229 11.252119 9.996672 44 H 7.002626 8.153468 8.469000 7.711692 6.487196 45 H 5.345304 6.431749 6.722599 6.016270 4.842040 46 H 6.464282 7.452109 7.324548 6.166282 4.934704 47 H 6.815933 7.974237 8.120171 7.150148 5.833993 48 H 7.845745 8.948573 8.942247 7.829768 6.547243 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385383 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381062 1.390394 0.000000 31 C 1.394832 2.378994 2.720761 2.393897 1.384246 32 H 5.568987 5.505262 6.288178 7.057220 7.108144 33 H 3.042758 3.526749 3.902128 3.891280 3.447362 34 H 3.197047 3.608764 4.993267 5.876855 5.635316 35 H 2.757539 4.039069 4.997692 5.054444 4.098492 36 H 7.297561 8.317761 9.606216 10.030980 9.208374 37 H 8.311207 9.126691 10.495289 11.135156 10.484700 38 H 10.020484 10.606433 11.990778 12.814469 12.342706 39 H 8.130540 8.175737 9.464130 10.593949 10.566423 40 H 5.893899 6.135212 7.479407 8.484275 8.317091 41 H 2.145781 1.081631 2.146199 3.402922 3.867553 42 H 3.907851 3.404513 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377688 2.162441 1.083413 44 H 2.749410 3.988978 4.923952 4.982525 4.054351 45 H 3.461286 4.470074 5.690813 6.121060 5.429553 46 H 3.331731 3.677371 4.770371 5.476412 5.249085 47 H 4.010788 4.742856 5.667177 5.991140 5.427577 48 H 2.669019 3.205315 3.956823 4.271989 3.877650 31 32 33 34 35 31 C 0.000000 32 H 6.412107 0.000000 33 H 2.987293 4.162027 0.000000 34 H 4.435297 5.003743 4.922426 0.000000 35 H 2.822935 7.125288 4.725547 3.495853 0.000000 36 H 7.845111 8.821137 8.544873 5.243516 5.211515 37 H 9.105933 8.406141 9.229029 5.632678 6.807588 38 H 10.995463 9.121825 10.840920 7.007164 8.929617 39 H 9.420324 7.366883 9.436409 4.992445 8.071285 40 H 7.120193 6.481494 7.536936 2.746447 5.621828 41 H 3.366898 5.162774 4.104862 3.168303 4.521626 42 H 3.386793 7.817733 4.653492 6.930133 6.061914 43 H 2.135447 7.901400 3.969422 6.556949 4.571162 44 H 2.817820 5.160124 2.702995 3.630794 2.565776 45 H 4.112313 4.600678 3.799649 2.536266 3.067845 46 H 4.259291 7.383412 6.171819 2.656003 3.061275 47 H 4.434484 8.582531 6.759672 3.898232 2.513935 48 H 3.078508 7.835417 5.638809 3.749821 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.331987 0.000000 38 H 4.725137 2.457818 0.000000 39 H 6.293415 4.956642 4.302228 0.000000 40 H 4.749493 4.297542 4.956128 2.472557 0.000000 41 H 8.221803 8.799525 10.075318 7.334694 5.453367 42 H 11.094849 12.218222 13.886006 11.572900 9.506211 43 H 9.717320 11.127152 13.089241 11.527606 9.235005 44 H 5.991272 7.010665 8.952753 8.232705 6.064105 45 H 4.836753 5.455624 7.247002 6.587499 4.545434 46 H 5.817324 6.900522 8.478533 6.388952 4.049382 47 H 5.391060 7.004175 8.906927 7.563387 5.166339 48 H 6.713225 8.126379 9.938761 8.092092 5.705942 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950549 2.519191 0.000000 44 H 4.471684 5.979378 4.534242 0.000000 45 H 4.539605 7.176206 6.085342 1.772345 0.000000 46 H 3.516734 6.436496 6.083841 4.762087 4.409175 47 H 4.911417 6.910865 6.008462 4.910392 4.851275 48 H 3.563088 5.173440 4.576290 4.425066 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774330 1.771388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320325 0.0729952 0.0655008 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2499955362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.2075443568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000579 -0.000234 0.000353 Rot= 1.000000 0.000001 -0.000015 -0.000017 Ang= 0.00 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3273 3011. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1617 1400. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438298 A.U. after 11 cycles NFock= 11 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 0.000007896 0.000010606 0.000022160 2 9 0.000000731 0.000001979 0.000002198 3 9 -0.000002247 0.000000143 0.000000322 4 8 -0.000003206 -0.000003233 0.000003819 5 7 0.000008602 -0.000015243 -0.000013872 6 7 -0.000000468 0.000001892 0.000004074 7 7 -0.000000040 -0.000000527 0.000000962 8 7 0.000007479 0.000005251 0.000004417 9 7 -0.015242652 0.008882534 -0.013703570 10 6 0.000001166 -0.000000825 0.000000742 11 6 -0.000001399 0.000006826 0.000005083 12 6 0.000002909 0.000008351 0.000005133 13 6 -0.000001187 0.000016024 0.000002940 14 6 -0.000000552 0.000019155 0.000003822 15 6 0.000008921 -0.000002007 0.000002943 16 6 0.000008245 -0.000018447 -0.000000446 17 6 -0.000015246 -0.000014545 -0.000004467 18 6 0.000014696 0.000009701 -0.000001785 19 6 0.014945637 -0.008713512 0.013433182 20 6 -0.000035296 0.000008741 -0.000028774 21 6 0.000042207 0.000001127 0.000072097 22 6 -0.000186217 0.000077375 0.000088233 23 6 0.000341591 -0.000202008 0.000309607 24 6 0.000046222 0.000004844 -0.000219704 25 6 0.000054518 -0.000058595 0.000015544 26 6 -0.000008916 -0.000015050 -0.000006466 27 6 0.000005462 0.000010388 0.000004323 28 6 0.000000843 0.000000924 -0.000000215 29 6 -0.000000976 0.000001050 0.000000575 30 6 0.000001278 0.000003230 0.000001509 31 6 -0.000002395 -0.000002708 -0.000000987 32 1 0.000001787 -0.000002149 -0.000000691 33 1 0.000002857 -0.000002750 -0.000002149 34 1 0.000001999 -0.000000510 -0.000006556 35 1 -0.000007627 -0.000010175 -0.000003242 36 1 -0.000002234 -0.000004632 0.000000199 37 1 0.000009164 -0.000004596 0.000005675 38 1 0.000001223 0.000000076 -0.000007251 39 1 -0.000008382 -0.000002155 -0.000000264 40 1 0.000006415 -0.000002790 0.000005129 41 1 -0.000000816 -0.000000540 -0.000000809 42 1 -0.000000423 0.000001591 0.000000688 43 1 -0.000000487 0.000000953 0.000000791 44 1 -0.000000035 0.000000405 0.000003316 45 1 0.000003490 -0.000000492 0.000000662 46 1 -0.000001704 0.000000766 -0.000000238 47 1 -0.000001593 0.000001507 -0.000000168 48 1 -0.000001239 0.000002050 0.000001508 ------------------------------------------------------------------- Cartesian Forces: Max 0.015242652 RMS 0.002607609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022338820 RMS 0.001385778 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312153 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24704 -0.00002 0.00000 -0.00004 -0.00004 3.24700 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65274 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84018 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46164 -0.00001 0.00000 -0.00002 -0.00002 2.46163 R14 2.60713 -0.00001 0.00000 -0.00002 -0.00002 2.60711 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 0.00000 0.00000 0.00001 0.00001 2.95540 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 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 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78693 -0.00003 0.00000 -0.00007 -0.00007 2.78686 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71224 R33 2.64583 0.00006 0.00000 0.00013 0.00013 2.64596 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61839 -0.00008 0.00000 -0.00017 -0.00017 2.61822 R36 2.04931 -0.00001 0.00000 -0.00001 -0.00001 2.04930 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64501 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64357 0.00016 0.00000 0.00035 0.00035 2.64392 R40 2.61952 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04761 0.00000 0.00000 -0.00001 -0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86188 0.00000 0.00000 0.00001 0.00001 1.86189 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11149 A5 2.25690 0.00000 0.00000 0.00000 0.00000 2.25691 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95815 -0.00001 0.00000 -0.00003 -0.00003 1.95812 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90187 0.00000 0.00000 0.00000 0.00000 1.90187 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91430 0.00000 0.00000 0.00000 0.00000 1.91430 A22 1.92944 0.00000 0.00000 0.00001 0.00001 1.92945 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A26 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94380 0.00000 0.00000 0.00000 0.00000 1.94379 A28 1.92697 0.00001 0.00000 0.00001 0.00001 1.92699 A29 1.88471 0.00000 0.00000 0.00000 0.00000 1.88471 A30 1.91492 0.00000 0.00000 -0.00001 -0.00001 1.91491 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88966 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14504 -0.00001 0.00000 -0.00001 -0.00001 2.14503 A41 2.15347 0.00000 0.00000 0.00001 0.00001 2.15348 A42 1.92608 -0.00001 0.00000 -0.00002 -0.00002 1.92606 A43 2.10994 0.00000 0.00000 0.00001 0.00001 2.10995 A44 2.24695 0.00000 0.00000 0.00001 0.00001 2.24696 A45 1.99279 0.00002 0.00000 0.00004 0.00004 1.99282 A46 2.08174 -0.00001 0.00000 -0.00001 -0.00001 2.08173 A47 2.20861 -0.00001 0.00000 -0.00002 -0.00002 2.20858 A48 2.11358 -0.00002 0.00000 -0.00005 -0.00005 2.11352 A49 2.09059 -0.00002 0.00000 -0.00005 -0.00005 2.09054 A50 2.07902 0.00005 0.00000 0.00011 0.00011 2.07912 A51 2.10652 0.00001 0.00000 0.00001 0.00001 2.10653 A52 2.10009 0.00001 0.00000 0.00001 0.00001 2.10011 A53 2.07642 -0.00001 0.00000 -0.00003 -0.00003 2.07639 A54 2.08827 -0.00005 0.00000 -0.00011 -0.00011 2.08817 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09520 0.00002 0.00000 0.00006 0.00006 2.09526 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09349 -0.00002 0.00000 -0.00003 -0.00003 2.09346 A59 2.09778 0.00004 0.00000 0.00008 0.00008 2.09786 A60 2.08846 -0.00005 0.00000 -0.00011 -0.00011 2.08835 A61 2.09503 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10628 0.00001 0.00000 0.00001 0.00001 2.10629 A64 2.08503 0.00001 0.00000 0.00001 0.00001 2.08504 A65 2.09186 -0.00001 0.00000 -0.00002 -0.00002 2.09184 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14106 -0.00001 0.00000 -0.00002 -0.00002 3.14104 A85 3.14234 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D2 3.12731 0.00001 0.00000 0.00001 0.00001 3.12732 D3 0.00797 0.00000 0.00000 0.00000 0.00000 0.00797 D4 -3.11309 0.00000 0.00000 0.00001 0.00001 -3.11308 D5 1.25115 0.00000 0.00000 0.00000 0.00000 1.25116 D6 -0.86313 0.00000 0.00000 0.00000 0.00000 -0.86313 D7 -2.96351 0.00000 0.00000 0.00000 0.00000 -2.96350 D8 0.00548 0.00000 0.00000 0.00000 0.00000 0.00548 D9 3.08545 0.00000 0.00000 0.00001 0.00001 3.08546 D10 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D11 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D12 -3.08000 0.00000 0.00000 -0.00001 -0.00001 -3.08001 D13 0.06843 -0.00001 0.00000 -0.00001 -0.00001 0.06842 D14 -1.58855 0.00000 0.00000 -0.00001 -0.00001 -1.58856 D15 2.55291 0.00000 0.00000 -0.00001 -0.00001 2.55290 D16 0.50869 0.00000 0.00000 -0.00001 -0.00001 0.50868 D17 1.47798 0.00000 0.00000 0.00000 0.00000 1.47799 D18 -0.66374 0.00000 0.00000 0.00000 0.00000 -0.66374 D19 -2.70796 0.00000 0.00000 0.00000 0.00000 -2.70796 D20 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D21 3.13197 0.00000 0.00000 0.00000 0.00000 3.13197 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13567 D24 0.00464 0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D26 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D27 -3.13538 0.00000 0.00000 -0.00001 -0.00001 -3.13539 D28 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D29 -3.13639 0.00000 0.00000 -0.00001 -0.00001 -3.13639 D30 0.94554 0.00000 0.00000 0.00000 0.00000 0.94554 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09877 0.00000 0.00000 0.00000 0.00000 -1.09877 D33 3.07082 0.00000 0.00000 0.00000 0.00000 3.07082 D34 -1.08957 0.00000 0.00000 0.00001 0.00001 -1.08956 D35 1.02651 0.00000 0.00000 0.00000 0.00000 1.02651 D36 -1.11710 0.00000 0.00000 0.00000 0.00000 -1.11710 D37 1.00569 0.00000 0.00000 0.00001 0.00001 1.00570 D38 3.12177 0.00000 0.00000 0.00000 0.00000 3.12177 D39 -1.03991 0.00000 0.00000 0.00000 0.00000 -1.03991 D40 1.09199 0.00000 0.00000 0.00000 0.00000 1.09200 D41 -3.12832 0.00000 0.00000 0.00000 0.00000 -3.12832 D42 3.12958 0.00000 0.00000 0.00000 0.00000 3.12958 D43 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02170 D44 1.04117 0.00000 0.00000 0.00000 0.00000 1.04117 D45 1.02523 0.00000 0.00000 0.00000 0.00000 1.02523 D46 -3.12605 0.00000 0.00000 0.00000 0.00000 -3.12605 D47 -1.06318 0.00000 0.00000 0.00000 0.00000 -1.06318 D48 -0.02938 -0.00001 0.00000 -0.00002 -0.00002 -0.02939 D49 -3.13870 0.00000 0.00000 -0.00001 -0.00001 -3.13871 D50 2.04331 -0.00001 0.00000 -0.00002 -0.00002 2.04329 D51 -1.06602 0.00000 0.00000 -0.00001 -0.00001 -1.06603 D52 -2.13111 -0.00001 0.00000 -0.00002 -0.00002 -2.13113 D53 1.04275 0.00000 0.00000 -0.00001 -0.00001 1.04274 D54 1.00562 0.00000 0.00000 0.00000 0.00000 1.00562 D55 3.10246 0.00000 0.00000 0.00000 0.00000 3.10247 D56 -1.08954 0.00000 0.00000 0.00000 0.00000 -1.08954 D57 -1.13324 0.00000 0.00000 -0.00001 -0.00001 -1.13325 D58 0.96360 0.00000 0.00000 0.00000 0.00000 0.96360 D59 3.05478 0.00000 0.00000 0.00000 0.00000 3.05478 D60 3.08339 0.00000 0.00000 0.00000 0.00000 3.08339 D61 -1.10295 0.00000 0.00000 0.00000 0.00000 -1.10295 D62 0.98823 0.00000 0.00000 0.00000 0.00000 0.98823 D63 2.37289 -0.00002 0.00000 -0.00004 -0.00004 2.37285 D64 -0.78462 -0.00001 0.00000 -0.00002 -0.00002 -0.78465 D65 -1.76148 -0.00002 0.00000 -0.00004 -0.00004 -1.76152 D66 1.36419 -0.00001 0.00000 -0.00002 -0.00002 1.36416 D67 0.31306 -0.00002 0.00000 -0.00004 -0.00004 0.31302 D68 -2.84446 -0.00001 0.00000 -0.00003 -0.00003 -2.84448 D69 -0.01446 0.00000 0.00000 0.00000 0.00000 -0.01446 D70 3.13770 0.00000 0.00000 0.00001 0.00001 3.13770 D71 3.10454 0.00000 0.00000 -0.00001 -0.00001 3.10453 D72 -0.02649 0.00000 0.00000 0.00000 0.00000 -0.02649 D73 2.83970 -0.00003 0.00000 -0.00006 -0.00006 2.83963 D74 -0.30003 -0.00003 0.00000 -0.00006 -0.00006 -0.30010 D75 -0.31295 -0.00003 0.00000 -0.00007 -0.00007 -0.31302 D76 2.83051 -0.00003 0.00000 -0.00007 -0.00007 2.83044 D77 3.13206 0.00000 0.00000 0.00000 0.00000 3.13205 D78 -0.02845 0.00000 0.00000 0.00000 0.00000 -0.02845 D79 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11129 0.00000 0.00000 0.00000 0.00000 3.11129 D81 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D84 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D85 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11581 0.00000 0.00000 0.00000 0.00000 -3.11581 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14107 0.00000 0.00000 0.00000 0.00000 3.14106 D94 0.00231 0.00000 0.00000 0.00000 0.00000 0.00231 D95 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D96 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13526 0.00000 0.00000 0.00000 0.00000 -3.13526 D99 3.13872 0.00000 0.00000 -0.00001 -0.00001 3.13871 D100 0.00349 0.00000 0.00000 0.00000 0.00000 0.00348 D101 -3.10943 0.00000 0.00000 0.00001 0.00001 -3.10942 D102 0.02616 0.00000 0.00000 0.00001 0.00001 0.02616 D103 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D104 3.13722 0.00000 0.00000 0.00000 0.00000 3.13721 D105 -0.02281 0.00000 0.00000 -0.00001 -0.00001 -0.02281 D106 3.10823 0.00000 0.00000 -0.00001 -0.00001 3.10823 D107 -3.13309 0.00000 0.00000 0.00000 0.00000 -3.13309 D108 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13986 0.00000 0.00000 0.00000 0.00000 3.13985 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13216 0.00000 0.00000 0.00000 0.00000 3.13216 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00849 0.00000 0.00000 0.00000 0.00000 -0.00849 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.022339 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032978 0.000006 NO RMS Displacement 0.003122 0.000004 NO Predicted change in Energy=-6.407619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993712 7.922676 6.673913 2 9 0 -2.011204 10.813405 2.838500 3 9 0 2.401983 9.473812 -0.007893 4 8 0 1.072446 8.392363 4.463416 5 7 0 1.121593 11.162802 5.087401 6 7 0 2.148765 10.897415 5.925860 7 7 0 2.715480 12.532774 4.470152 8 7 0 -0.510398 7.359550 6.486060 9 7 0 3.778836 4.297664 11.973294 10 6 0 3.075626 11.743539 5.516822 11 6 0 1.480020 12.132912 4.228074 12 6 0 -0.103298 10.394446 5.143544 13 6 0 -0.065085 9.168253 4.190287 14 6 0 -1.365500 8.318375 4.370560 15 6 0 -1.374571 7.103415 3.431638 16 6 0 -1.498362 7.857954 5.798760 17 6 0 -2.209685 7.232722 8.038317 18 6 0 -0.890476 7.007432 7.764698 19 6 0 2.999249 4.752347 11.272266 20 6 0 0.110699 6.431875 8.681893 21 6 0 -0.112584 6.392386 10.063594 22 6 0 0.828831 5.839527 10.916648 23 6 0 2.019284 5.322765 10.392353 24 6 0 2.258173 5.364947 9.014443 25 6 0 1.307323 5.916630 8.170156 26 6 0 0.058594 9.653383 2.748511 27 6 0 1.182610 9.327310 1.991798 28 6 0 1.305586 9.803118 0.696511 29 6 0 0.344049 10.604820 0.104043 30 6 0 -0.783009 10.936426 0.847665 31 6 0 -0.904233 10.459686 2.141558 32 1 0 4.043718 11.797683 5.994196 33 1 0 0.818297 12.511930 3.462599 34 1 0 0.912826 7.953519 5.317915 35 1 0 -2.220490 8.956115 4.135447 36 1 0 -2.758441 7.017650 8.943005 37 1 0 -1.020266 6.811387 10.483789 38 1 0 0.650483 5.814350 11.985459 39 1 0 3.181617 4.965255 8.611323 40 1 0 1.486407 5.945628 7.101908 41 1 0 1.957054 8.707634 2.423263 42 1 0 0.475205 10.959674 -0.910904 43 1 0 -1.567182 11.560420 0.435974 44 1 0 -0.942179 11.046227 4.897395 45 1 0 -0.211868 10.058906 6.175305 46 1 0 -0.494030 6.483078 3.611190 47 1 0 -2.270067 6.500563 3.599068 48 1 0 -1.367479 7.426258 2.388184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902247 0.000000 3 F 8.727318 5.419657 0.000000 4 O 4.651939 4.243900 4.788508 0.000000 5 N 5.472766 3.872215 5.518524 2.840265 0.000000 6 N 5.987798 5.181139 6.107388 3.093944 1.352231 7 N 7.661882 5.287728 5.432165 4.454505 2.190501 8 N 2.553282 5.242731 7.424519 2.768245 4.368566 9 N 9.332286 12.626317 13.123911 8.971587 10.080009 10 C 7.264620 5.823607 6.010651 4.043856 2.083243 11 C 6.612298 3.982544 5.085690 3.770041 1.344628 12 C 4.099532 3.021400 5.801836 2.419356 1.447026 13 C 4.036919 2.884655 4.878986 1.403773 2.488221 14 C 2.848348 2.998219 5.890655 2.440835 3.845811 15 C 3.715529 3.810661 5.631298 2.951922 5.044899 16 C 1.733827 4.214360 7.179199 2.945808 4.276940 17 C 1.718236 6.316548 9.541041 4.989696 5.937242 18 C 2.539899 6.325258 8.794117 4.082837 5.336988 19 C 8.192156 11.531239 12.242996 7.957558 9.103411 20 C 3.986457 7.605624 9.487662 4.750159 6.026935 21 C 4.704532 8.680562 10.828346 6.063513 7.003039 22 C 6.078827 9.902612 11.620173 6.944100 7.899563 23 C 6.761395 10.171168 11.204586 6.743235 7.940680 24 C 6.293040 9.276612 9.914937 5.593124 7.094265 25 C 4.976130 7.963516 8.985116 4.463669 6.087709 26 C 5.265045 2.374408 3.622359 2.357746 2.979718 27 C 6.429374 3.622958 2.346721 2.644836 3.599377 28 C 7.599300 4.075523 1.344141 4.029164 4.600273 29 C 7.842049 3.614966 2.350915 4.942637 5.074424 30 C 6.922071 2.342439 3.607685 4.794646 4.653399 31 C 5.598624 1.355076 4.064867 3.684034 3.643671 32 H 8.062451 6.898500 6.642344 4.771578 3.124767 33 H 6.775337 3.358655 4.876734 4.247006 2.133569 34 H 4.135301 4.782928 5.735252 0.973772 3.224317 35 H 2.847750 2.274950 6.229167 3.356904 4.116455 36 H 2.454221 7.227108 10.619853 6.052457 6.863135 37 H 4.432224 8.686113 11.352343 6.566873 7.255576 38 H 6.777736 10.758345 12.660959 7.962746 8.741343 39 H 7.115799 9.720686 9.758370 5.779170 7.421006 40 H 4.915625 7.355623 7.989720 3.622087 5.604484 41 H 6.572235 4.511515 2.587568 2.245919 3.717994 42 H 8.876158 4.501295 2.595320 5.985908 6.036451 43 H 7.360710 2.554861 4.506131 5.764070 5.387335 44 H 4.137797 2.331538 6.141479 3.360066 2.075776 45 H 3.542703 3.865378 6.738433 2.712451 2.044563 46 H 4.207271 4.653020 5.516261 2.612567 5.166164 47 H 3.464209 4.387035 6.608965 3.936800 5.954407 48 H 4.610698 3.477057 4.913503 3.345621 5.238608 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.461105 6.421248 0.000000 9 N 9.098642 11.191286 7.608049 0.000000 10 C 1.319965 1.359454 5.746159 9.880363 0.000000 11 C 2.203668 1.320929 5.643159 11.254514 2.087688 12 C 2.436552 3.601586 3.343452 9.944204 3.473464 13 C 3.302022 4.373771 2.956397 9.953570 4.272687 14 C 4.628225 5.867323 2.475052 10.021570 5.724445 15 C 5.747128 6.876407 3.184634 10.362901 6.758919 16 C 4.749317 6.432387 1.302636 8.868447 6.008213 17 C 6.073593 8.067193 2.305031 7.743448 7.391882 18 C 5.267853 7.374711 1.379624 6.845261 6.573707 19 C 8.189581 10.338488 6.482507 1.142774 9.055812 20 C 5.629429 7.857774 2.463336 5.370606 6.857276 21 C 6.521489 8.774332 3.727253 4.814349 7.711851 22 C 7.227200 9.482421 4.871767 3.492331 8.310449 23 C 7.144441 9.356355 5.080050 2.578028 8.130989 24 C 6.337153 8.499262 4.246898 3.493753 7.320383 25 C 5.527487 7.710143 2.867456 4.815940 6.642285 26 C 4.001497 4.279484 4.422068 11.296926 4.597257 27 C 4.344598 4.332082 5.190061 11.474667 4.674127 28 C 5.408746 4.866127 6.541231 12.790341 5.489415 29 C 6.102145 5.329503 7.210547 13.872890 6.168984 30 C 5.863863 5.283008 6.682803 13.735472 6.110771 31 C 4.881941 4.777277 5.351696 12.512581 5.374008 32 H 2.099047 2.151112 6.378004 9.595314 1.080750 33 H 3.231789 2.148232 6.119948 12.193067 3.147347 34 H 3.250180 4.993781 1.934664 8.116240 4.368240 35 H 5.105352 6.104778 3.316446 10.914436 6.142212 36 H 6.945243 8.965869 3.347712 7.701751 8.252823 37 H 6.892975 9.102412 4.067222 5.618613 8.110069 38 H 8.049915 10.289862 5.829123 3.476648 9.103837 39 H 6.593104 8.639093 4.886754 3.479252 7.452000 40 H 5.132446 7.199115 2.523029 5.630401 6.217225 41 H 4.135224 4.404165 4.940847 10.675664 4.476385 42 H 7.038894 6.037321 8.285371 14.876118 6.977986 43 H 6.662333 5.963326 7.440943 14.643676 6.885072 44 H 3.260954 3.971251 4.037558 10.858150 4.124645 45 H 2.517520 4.194870 2.733535 9.095840 3.752226 46 H 5.641670 6.901999 3.005553 9.641483 6.636740 47 H 6.653747 7.874137 3.488412 10.562654 7.729360 48 H 6.076846 6.861607 4.187078 11.320202 6.940351 11 12 13 14 15 11 C 0.000000 12 C 2.523340 0.000000 13 C 3.343349 1.553611 0.000000 14 C 4.761090 2.549653 1.563928 0.000000 15 C 5.837708 3.921433 2.560050 1.535507 0.000000 16 C 5.441790 2.968046 2.521577 1.506451 2.487553 17 C 7.221062 4.776303 4.811749 3.917108 4.683549 18 C 6.663145 4.354533 4.257562 3.669386 4.361075 19 C 10.315107 8.889337 8.890714 8.910731 9.280801 20 C 7.362972 5.316735 5.262431 4.932102 5.497469 21 C 8.339264 6.342197 6.496416 6.139207 6.788300 22 C 9.206941 7.412481 7.558004 7.335601 7.904288 23 C 9.201480 7.601138 7.589334 7.529437 7.946101 24 C 8.325875 6.771725 6.567734 6.589338 6.883807 25 C 7.362880 5.585792 5.319390 5.229655 5.572663 26 C 3.218326 2.512283 1.526226 2.537978 3.003824 27 C 3.600110 3.567330 2.532863 3.628956 3.682121 28 C 4.234419 4.702205 3.806345 4.778891 4.685355 29 C 4.542370 5.063689 4.350690 5.133572 5.127024 30 C 4.240289 4.382959 3.849023 4.427672 4.660347 31 C 3.583001 3.107680 2.563057 3.125129 3.626303 32 H 3.131152 4.459869 5.200986 6.633357 7.613193 33 H 1.080502 2.856336 3.534130 4.814485 5.836237 34 H 4.356236 2.649724 1.924431 2.494267 3.084299 35 H 4.877949 2.750919 2.166513 1.092245 2.154860 36 H 8.146227 5.734843 5.870910 4.953728 5.683099 37 H 8.585105 6.495949 6.787883 6.305693 7.067082 38 H 10.039391 8.267845 8.516185 8.265652 8.884277 39 H 8.572259 7.231340 6.910269 7.064259 7.222169 40 H 6.822129 5.114131 4.611938 4.606904 4.795472 41 H 3.900953 3.806615 2.724627 3.870769 3.832762 42 H 5.366119 6.108231 5.433530 6.185347 6.095086 43 H 4.898286 5.065932 4.698257 5.102205 5.373638 44 H 2.737869 1.090472 2.189996 2.810326 4.228613 45 H 3.309938 1.090369 2.180620 2.759967 4.196965 46 H 6.016481 4.218955 2.780200 2.168967 1.091975 47 H 6.795745 4.716207 3.511133 2.172068 1.092418 48 H 5.800520 4.242675 2.824597 2.173865 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431566 0.000000 18 C 2.226618 1.365992 0.000000 19 C 7.735151 6.613900 5.702491 0.000000 20 C 3.596559 2.537662 1.474742 4.227832 0.000000 21 C 4.717741 3.034097 2.503661 3.719424 1.400183 22 C 5.973496 4.411162 3.775554 2.453393 2.420893 23 C 6.316812 5.203229 4.267244 1.435254 2.792579 24 C 5.537802 4.939955 3.764785 2.454025 2.420861 25 C 4.155012 3.757502 2.486879 3.720384 1.399735 26 C 3.866742 6.243936 5.750124 10.262651 6.751729 27 C 4.882578 7.242607 6.557888 10.505120 7.368168 28 C 6.138300 8.536169 7.911879 11.841680 8.749820 29 C 6.585556 8.991402 8.552829 12.885291 9.541877 30 C 5.873845 8.213301 7.955746 12.697268 9.081014 31 C 4.527375 6.847574 6.598330 11.453415 7.747859 32 H 6.802522 8.007643 7.101229 8.864858 7.175252 33 H 5.699478 7.614191 7.192180 11.223127 8.044177 34 H 2.460522 4.203594 3.183351 7.074953 3.778247 35 H 2.119914 4.266451 4.328715 9.790379 5.698807 36 H 3.490013 1.079745 2.208575 6.611206 2.939945 37 H 4.824249 2.751831 2.729237 4.584522 2.161005 38 H 6.860692 5.076639 4.648959 2.674546 3.403859 39 H 6.179031 5.876724 4.633487 2.675669 3.403894 40 H 3.776775 4.024248 2.686316 4.593963 2.150665 41 H 4.904674 7.146042 6.287292 9.748606 6.910756 42 H 7.650831 10.059193 9.630751 13.904364 10.613933 43 H 6.517089 8.771396 8.654353 13.587765 9.854563 44 H 3.359595 5.100468 4.953379 9.787071 6.059968 45 H 2.577022 3.930573 3.506875 8.028067 4.420677 46 H 2.772080 4.806755 4.205205 8.595959 5.106892 47 H 2.697533 4.499627 4.417314 9.471004 5.613188 48 H 3.440278 5.715835 5.413857 10.254025 6.540992 21 22 23 24 25 21 C 0.000000 22 C 1.385502 0.000000 23 C 2.407703 1.399682 0.000000 24 C 2.788697 2.426238 1.399101 0.000000 25 C 2.414039 2.788928 2.407846 1.386106 0.000000 26 C 8.010857 9.047498 9.001492 7.905107 6.702006 27 C 8.685919 9.588677 9.343753 8.134782 7.058357 28 C 10.069089 10.972172 10.704778 9.475905 8.423786 29 C 10.823390 11.826050 11.685710 10.512628 9.379190 30 C 10.297141 11.400036 11.422220 10.343424 9.120675 31 C 8.940263 10.067353 10.149410 9.121059 7.866024 32 H 7.940535 8.370524 8.084966 7.327357 6.841744 33 H 9.049226 10.004195 10.057233 9.163819 8.117772 34 H 5.100006 5.985134 5.821944 4.709031 3.527013 35 H 6.794035 8.062020 8.386047 7.533890 6.161397 36 H 2.940618 4.260488 5.272561 5.282323 4.282519 37 H 1.084442 2.133316 3.385738 3.872897 3.401641 38 H 2.147082 1.083881 2.157142 3.407868 3.872781 39 H 3.872667 3.408003 2.156594 1.083979 2.147725 40 H 3.395283 3.872455 3.391009 2.142569 1.083544 41 H 8.247328 9.035293 8.658383 7.396477 6.421732 42 H 11.901479 12.893097 12.724878 11.532235 10.420670 43 H 11.023406 12.178424 12.284158 11.251992 9.996635 44 H 7.002576 8.153380 8.468933 7.711632 6.487217 45 H 5.345280 6.431684 6.722542 6.016233 4.842089 46 H 6.464305 7.452103 7.324428 6.166034 4.934563 47 H 6.815903 7.974153 8.120004 7.149885 5.833828 48 H 7.845735 8.948530 8.942123 7.829537 6.547117 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442890 2.786028 2.381063 1.390394 0.000000 31 C 1.394831 2.378994 2.720760 2.393895 1.384245 32 H 5.568995 5.505259 6.288174 7.057222 7.108153 33 H 3.042756 3.526725 3.902097 3.891257 3.447358 34 H 3.197043 3.608759 4.993261 5.876850 5.635311 35 H 2.757534 4.039071 4.997689 5.054433 4.098474 36 H 7.297570 8.317793 9.606238 10.030976 9.208348 37 H 8.311161 9.126688 10.495278 11.135107 10.484614 38 H 10.020464 10.606474 11.990821 12.814466 12.342650 39 H 8.130460 8.175675 9.464073 10.593880 10.566340 40 H 5.893909 6.135249 7.479441 8.484289 8.317083 41 H 2.145782 1.081631 2.146199 3.402923 3.867554 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377689 2.162441 1.083413 44 H 2.749411 3.988972 4.923941 4.982514 4.054345 45 H 3.461288 4.470070 5.690806 6.121052 5.429548 46 H 3.331732 3.677390 4.770392 5.476423 5.249084 47 H 4.010783 4.742866 5.667186 5.991137 5.427562 48 H 2.669008 3.205319 3.956829 4.271988 3.877639 31 32 33 34 35 31 C 0.000000 32 H 6.412120 0.000000 33 H 2.987301 4.162027 0.000000 34 H 4.435293 5.003743 4.922423 0.000000 35 H 2.822915 7.125290 4.725544 3.495869 0.000000 36 H 7.845086 8.821199 8.544882 5.243598 5.211493 37 H 9.105843 8.406161 9.228955 5.632722 6.807485 38 H 10.995393 9.121927 10.840889 7.007211 8.929494 39 H 9.420234 7.367133 9.436469 4.992361 8.071133 40 H 7.120179 6.481776 7.537059 2.746498 5.621744 41 H 3.366899 5.162764 4.104834 3.168298 4.521636 42 H 3.386792 7.817733 4.653466 6.930128 6.061903 43 H 2.135446 7.901412 3.969426 6.556944 4.571139 44 H 2.817821 5.160119 2.702999 3.630802 2.565777 45 H 4.112312 4.600670 3.799649 2.536279 3.067854 46 H 4.259283 7.383421 6.171818 2.656003 3.061278 47 H 4.434466 8.582540 6.759670 3.898246 2.513940 48 H 3.078490 7.835415 5.638798 3.749816 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.331911 0.000000 38 H 4.724957 2.457742 0.000000 39 H 6.293380 4.956830 4.302604 0.000000 40 H 4.749484 4.297682 4.956316 2.472489 0.000000 41 H 8.221859 8.799561 10.075406 7.334647 5.453430 42 H 11.094843 12.218173 13.886009 11.572836 9.506226 43 H 9.717274 11.127040 13.089154 11.527516 9.234986 44 H 5.991259 7.010546 8.952639 8.232689 6.064158 45 H 4.836779 5.455541 7.246916 6.587504 4.545524 46 H 5.817352 6.900532 8.478531 6.388701 4.049209 47 H 5.391062 7.004142 8.906854 7.563117 5.166134 48 H 6.713226 8.126342 9.938717 8.091864 5.705797 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950550 2.519191 0.000000 44 H 4.471678 5.979366 4.534237 0.000000 45 H 4.539601 7.176197 6.085337 1.772345 0.000000 46 H 3.516764 6.436510 6.083835 4.762089 4.409178 47 H 4.911439 6.910863 6.008440 4.910397 4.851287 48 H 3.563099 5.173441 4.576275 4.425064 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774329 1.771388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321792 0.0730469 0.0655522 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1291112037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0866499601 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000509 0.000264 -0.000395 Rot= 1.000000 -0.000002 0.000016 0.000015 Ang= 0.00 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 3650 3590. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2706 2640. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390346 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001184 0.000035147 -0.000023493 2 9 0.000001295 0.000003504 0.000000019 3 9 0.000000797 -0.000000573 -0.000002015 4 8 0.000001383 0.000003818 -0.000006349 5 7 0.000010737 -0.000012850 -0.000014178 6 7 -0.000001379 0.000003343 0.000002306 7 7 0.000003426 0.000001091 0.000001100 8 7 -0.000005372 0.000021251 0.000002624 9 7 0.029604379 -0.017258510 0.026607513 10 6 0.000001335 0.000000051 -0.000000188 11 6 -0.000002603 0.000003623 0.000007286 12 6 0.000000098 0.000005321 0.000005552 13 6 -0.000006010 0.000009622 0.000004646 14 6 0.000000195 0.000014409 0.000007485 15 6 0.000010167 0.000003675 0.000000067 16 6 -0.000028440 -0.000004274 -0.000012826 17 6 0.000013253 -0.000025928 -0.000009323 18 6 -0.000022656 0.000008521 0.000011554 19 6 -0.029026518 0.016917628 -0.026091717 20 6 0.000061242 -0.000038393 0.000052696 21 6 -0.000046257 0.000071034 -0.000131243 22 6 0.000361729 -0.000159589 -0.000173851 23 6 -0.000665442 0.000387361 -0.000604628 24 6 -0.000086813 -0.000005551 0.000424392 25 6 -0.000141299 0.000036041 -0.000041550 26 6 -0.000006354 -0.000013947 -0.000004035 27 6 0.000004715 0.000011374 0.000003158 28 6 -0.000002528 0.000001810 0.000001297 29 6 0.000000166 0.000000726 -0.000000057 30 6 0.000000322 0.000003539 0.000001715 31 6 -0.000002670 -0.000002834 -0.000000457 32 1 0.000001992 -0.000002071 -0.000000712 33 1 0.000002644 -0.000002946 -0.000002132 34 1 -0.000007817 -0.000008708 0.000007172 35 1 -0.000007234 -0.000010458 -0.000004553 36 1 0.000003642 -0.000006010 -0.000003474 37 1 -0.000016139 0.000010205 -0.000012398 38 1 0.000000366 -0.000002039 0.000012575 39 1 0.000010305 -0.000009161 -0.000004569 40 1 -0.000013783 0.000008145 -0.000012575 41 1 -0.000001396 -0.000000652 -0.000000019 42 1 -0.000000385 0.000001602 0.000000472 43 1 -0.000000517 0.000001032 0.000000660 44 1 0.000000107 0.000000634 0.000003348 45 1 0.000002614 -0.000002902 -0.000000543 46 1 -0.000001516 0.000000489 0.000000191 47 1 -0.000001764 0.000002186 0.000001106 48 1 -0.000000835 0.000000213 -0.000002049 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604379 RMS 0.005064277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043384745 RMS 0.002691342 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312141 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27644 R2 3.24700 0.00004 0.00000 0.00004 0.00004 3.24704 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65274 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84018 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55534 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46163 0.00002 0.00000 0.00002 0.00002 2.46164 R14 2.60711 0.00001 0.00000 0.00002 0.00002 2.60713 R15 2.15953 0.04338 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95540 -0.00001 0.00000 -0.00001 -0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 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 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78686 0.00006 0.00000 0.00007 0.00007 2.78693 R32 2.71224 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64596 -0.00012 0.00000 -0.00013 -0.00013 2.64583 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61822 0.00015 0.00000 0.00017 0.00017 2.61839 R36 2.04930 0.00001 0.00000 0.00002 0.00002 2.04931 R37 2.64501 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64392 -0.00030 0.00000 -0.00035 -0.00035 2.64357 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61952 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04760 0.00001 0.00000 0.00001 0.00001 2.04761 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86189 -0.00001 0.00000 -0.00001 -0.00001 1.86188 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11149 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25691 0.00000 0.00000 0.00000 0.00000 2.25691 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95812 0.00002 0.00000 0.00003 0.00003 1.95814 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90187 0.00000 0.00000 0.00000 0.00000 1.90187 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91430 0.00000 0.00000 0.00000 0.00000 1.91430 A22 1.92945 -0.00001 0.00000 -0.00001 -0.00001 1.92944 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90789 0.00000 0.00000 0.00000 0.00000 1.90788 A26 1.92731 0.00001 0.00000 0.00001 0.00001 1.92732 A27 1.94379 0.00000 0.00000 0.00000 0.00000 1.94380 A28 1.92699 -0.00001 0.00000 -0.00002 -0.00002 1.92697 A29 1.88471 0.00001 0.00000 0.00001 0.00001 1.88471 A30 1.91491 0.00001 0.00000 0.00001 0.00001 1.91492 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88966 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14503 0.00001 0.00000 0.00002 0.00002 2.14504 A41 2.15348 -0.00001 0.00000 -0.00001 -0.00001 2.15346 A42 1.92606 0.00002 0.00000 0.00002 0.00002 1.92608 A43 2.10995 0.00000 0.00000 -0.00001 -0.00001 2.10995 A44 2.24696 -0.00001 0.00000 -0.00001 -0.00001 2.24694 A45 1.99282 -0.00003 0.00000 -0.00003 -0.00003 1.99279 A46 2.08173 0.00001 0.00000 0.00001 0.00001 2.08174 A47 2.20858 0.00002 0.00000 0.00002 0.00002 2.20861 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11358 A49 2.09054 0.00005 0.00000 0.00005 0.00005 2.09059 A50 2.07912 -0.00009 0.00000 -0.00010 -0.00010 2.07902 A51 2.10653 -0.00001 0.00000 -0.00001 -0.00001 2.10652 A52 2.10011 -0.00001 0.00000 -0.00002 -0.00002 2.10009 A53 2.07639 0.00003 0.00000 0.00003 0.00003 2.07642 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08827 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09526 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09346 0.00003 0.00000 0.00003 0.00003 2.09349 A59 2.09786 -0.00007 0.00000 -0.00008 -0.00008 2.09778 A60 2.08835 0.00009 0.00000 0.00011 0.00011 2.08846 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10629 -0.00001 0.00000 -0.00001 -0.00001 2.10628 A64 2.08504 -0.00001 0.00000 -0.00001 -0.00001 2.08503 A65 2.09184 0.00002 0.00000 0.00003 0.00003 2.09186 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14104 0.00002 0.00000 0.00002 0.00002 3.14106 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14234 D1 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D2 3.12732 0.00001 0.00000 0.00001 0.00001 3.12732 D3 0.00797 0.00000 0.00000 0.00000 0.00000 0.00797 D4 -3.11308 0.00000 0.00000 0.00000 0.00000 -3.11307 D5 1.25116 0.00000 0.00000 0.00000 0.00000 1.25116 D6 -0.86313 0.00001 0.00000 0.00001 0.00001 -0.86312 D7 -2.96350 0.00000 0.00000 0.00000 0.00000 -2.96350 D8 0.00548 0.00000 0.00000 0.00000 0.00000 0.00548 D9 3.08546 0.00000 0.00000 0.00000 0.00000 3.08546 D10 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D11 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D12 -3.08001 0.00000 0.00000 0.00000 0.00000 -3.08001 D13 0.06842 -0.00001 0.00000 -0.00001 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0.00000 0.00000 0.00000 -1.09877 D33 3.07082 0.00000 0.00000 0.00000 0.00000 3.07083 D34 -1.08956 0.00000 0.00000 0.00000 0.00000 -1.08957 D35 1.02651 0.00000 0.00000 0.00000 0.00000 1.02651 D36 -1.11710 0.00000 0.00000 0.00000 0.00000 -1.11710 D37 1.00570 0.00000 0.00000 0.00000 0.00000 1.00569 D38 3.12177 0.00000 0.00000 0.00000 0.00000 3.12177 D39 -1.03991 0.00000 0.00000 0.00000 0.00000 -1.03991 D40 1.09200 0.00000 0.00000 0.00000 0.00000 1.09200 D41 -3.12832 0.00000 0.00000 0.00000 0.00000 -3.12832 D42 3.12958 0.00000 0.00000 0.00000 0.00000 3.12958 D43 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02170 D44 1.04117 0.00000 0.00000 0.00000 0.00000 1.04117 D45 1.02523 0.00000 0.00000 0.00000 0.00000 1.02523 D46 -3.12605 0.00000 0.00000 0.00000 0.00000 -3.12605 D47 -1.06318 0.00000 0.00000 0.00000 0.00000 -1.06317 D48 -0.02939 -0.00001 0.00000 -0.00001 -0.00001 -0.02940 D49 -3.13871 0.00000 0.00000 0.00000 0.00000 -3.13871 D50 2.04329 -0.00001 0.00000 -0.00001 -0.00001 2.04328 D51 -1.06603 0.00000 0.00000 0.00000 0.00000 -1.06603 D52 -2.13113 -0.00001 0.00000 -0.00001 -0.00001 -2.13113 D53 1.04274 0.00000 0.00000 0.00000 0.00000 1.04274 D54 1.00562 0.00000 0.00000 -0.00001 -0.00001 1.00562 D55 3.10247 -0.00001 0.00000 -0.00001 -0.00001 3.10246 D56 -1.08954 -0.00001 0.00000 -0.00001 -0.00001 -1.08954 D57 -1.13325 0.00001 0.00000 0.00001 0.00001 -1.13324 D58 0.96360 0.00001 0.00000 0.00001 0.00001 0.96361 D59 3.05478 0.00001 0.00000 0.00001 0.00001 3.05479 D60 3.08339 0.00000 0.00000 0.00000 0.00000 3.08339 D61 -1.10295 0.00000 0.00000 0.00000 0.00000 -1.10295 D62 0.98823 0.00000 0.00000 0.00000 0.00000 0.98823 D63 2.37285 -0.00001 0.00000 -0.00002 -0.00002 2.37284 D64 -0.78465 -0.00001 0.00000 -0.00001 -0.00001 -0.78466 D65 -1.76152 -0.00002 0.00000 -0.00002 -0.00002 -1.76154 D66 1.36416 -0.00001 0.00000 -0.00001 -0.00001 1.36415 D67 0.31302 -0.00002 0.00000 -0.00002 -0.00002 0.31300 D68 -2.84448 -0.00001 0.00000 -0.00001 -0.00001 -2.84449 D69 -0.01446 0.00000 0.00000 0.00000 0.00000 -0.01446 D70 3.13770 0.00000 0.00000 -0.00001 -0.00001 3.13770 D71 3.10453 0.00000 0.00000 0.00000 0.00000 3.10452 D72 -0.02649 -0.00001 0.00000 -0.00001 -0.00001 -0.02650 D73 2.83963 -0.00004 0.00000 -0.00004 -0.00004 2.83959 D74 -0.30010 -0.00003 0.00000 -0.00004 -0.00004 -0.30014 D75 -0.31302 -0.00003 0.00000 -0.00004 -0.00004 -0.31306 D76 2.83044 -0.00003 0.00000 -0.00004 -0.00004 2.83040 D77 3.13205 0.00000 0.00000 0.00000 0.00000 3.13206 D78 -0.02845 0.00000 0.00000 0.00000 0.00000 -0.02845 D79 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11129 0.00000 0.00000 0.00000 0.00000 3.11129 D81 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13562 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D84 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D85 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11581 0.00000 0.00000 0.00000 0.00000 -3.11581 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13860 -0.00001 0.00000 -0.00001 -0.00001 3.13859 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14106 0.00001 0.00000 0.00001 0.00001 3.14107 D94 0.00231 0.00000 0.00000 0.00000 0.00000 0.00232 D95 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D96 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13526 0.00000 0.00000 0.00000 0.00000 -3.13526 D99 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D100 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D101 -3.10942 0.00000 0.00000 0.00000 0.00000 -3.10941 D102 0.02616 0.00000 0.00000 0.00000 0.00000 0.02617 D103 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D104 3.13721 0.00000 0.00000 0.00000 0.00000 3.13721 D105 -0.02281 0.00000 0.00000 0.00000 0.00000 -0.02282 D106 3.10823 0.00000 0.00000 0.00000 0.00000 3.10822 D107 -3.13309 0.00000 0.00000 0.00000 0.00000 -3.13309 D108 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13216 0.00000 0.00000 0.00000 0.00000 3.13215 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00849 0.00000 0.00000 0.00000 0.00000 -0.00849 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032973 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.066810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994287 7.923155 6.673295 2 9 0 -2.011276 10.813782 2.837891 3 9 0 2.402127 9.473890 -0.008029 4 8 0 1.072042 8.392523 4.463135 5 7 0 1.121328 11.162965 5.087112 6 7 0 2.148400 10.897513 5.925673 7 7 0 2.715369 12.532828 4.470015 8 7 0 -0.511006 7.359847 6.485616 9 7 0 3.796285 4.287005 11.989707 10 6 0 3.075359 11.743573 5.516723 11 6 0 1.479905 12.133046 4.227817 12 6 0 -0.103624 10.394693 5.143139 13 6 0 -0.065404 9.168495 4.189891 14 6 0 -1.365890 8.318707 4.370045 15 6 0 -1.374956 7.103744 3.431128 16 6 0 -1.498898 7.858314 5.798239 17 6 0 -2.210372 7.233153 8.037767 18 6 0 -0.891161 7.007763 7.764249 19 6 0 2.998684 4.752240 11.272424 20 6 0 0.109954 6.432140 8.681526 21 6 0 -0.113308 6.392698 10.063161 22 6 0 0.828143 5.839740 10.916258 23 6 0 2.018436 5.322907 10.392146 24 6 0 2.257292 5.365031 9.014415 25 6 0 1.306513 5.916777 8.169948 26 6 0 0.058454 9.653616 2.748127 27 6 0 1.182528 9.327469 1.991532 28 6 0 1.305675 9.803270 0.696258 29 6 0 0.344255 10.605035 0.103688 30 6 0 -0.782860 10.936717 0.847189 31 6 0 -0.904255 10.459984 2.141069 32 1 0 4.043407 11.797655 5.994193 33 1 0 0.818284 12.512104 3.462274 34 1 0 0.912297 7.953690 5.317624 35 1 0 -2.220819 8.956499 4.134849 36 1 0 -2.759197 7.018129 8.942422 37 1 0 -1.020964 6.811790 10.483344 38 1 0 0.649769 5.814619 11.985073 39 1 0 3.180728 4.965236 8.611356 40 1 0 1.485677 5.945697 7.101704 41 1 0 1.956885 8.707742 2.423081 42 1 0 0.475545 10.959881 -0.911245 43 1 0 -1.566947 11.560764 0.435415 44 1 0 -0.942435 11.046532 4.896907 45 1 0 -0.212318 10.059163 6.174890 46 1 0 -0.494471 6.483351 3.610761 47 1 0 -2.270506 6.500952 3.598483 48 1 0 -1.367751 7.426579 2.387671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902280 0.000000 3 F 8.727322 5.419658 0.000000 4 O 4.651897 4.243908 4.788505 0.000000 5 N 5.472717 3.872226 5.518503 2.840268 0.000000 6 N 5.987735 5.181150 6.107364 3.093952 1.352230 7 N 7.661834 5.287734 5.432135 4.454514 2.190503 8 N 2.553277 5.242744 7.424482 2.768192 4.368527 9 N 9.359364 12.652364 13.145080 8.995892 10.103467 10 C 7.264561 5.823616 6.010622 4.043867 2.083244 11 C 6.612257 3.982550 5.085665 3.770045 1.344628 12 C 4.099488 3.021414 5.801827 2.419355 1.447028 13 C 4.036895 2.884665 4.878986 1.403772 2.488222 14 C 2.848350 2.998235 5.890665 2.440825 3.845808 15 C 3.715550 3.810670 5.631319 2.951913 5.044897 16 C 1.733815 4.214377 7.179194 2.945779 4.276914 17 C 1.718258 6.316585 9.541011 4.989627 5.937172 18 C 2.539933 6.325301 8.794080 4.082779 5.336936 19 C 8.192826 11.531840 12.243303 7.958017 9.103842 20 C 3.986532 7.605687 9.487606 4.750110 6.026889 21 C 4.704629 8.680598 10.828205 6.063386 7.002916 22 C 6.079007 9.902696 11.620004 6.943989 7.899469 23 C 6.761548 10.171285 11.204531 6.743247 7.940684 24 C 6.293164 9.276799 9.915049 5.593271 7.094375 25 C 4.976184 7.963618 8.985139 4.463716 6.087746 26 C 5.265041 2.374410 3.622361 2.357746 2.979712 27 C 6.429368 3.622959 2.346723 2.644834 3.599361 28 C 7.599307 4.075523 1.344142 4.029162 4.600255 29 C 7.842071 3.614965 2.350916 4.942637 5.074410 30 C 6.922100 2.342438 3.607686 4.794647 4.653393 31 C 5.598643 1.355076 4.064869 3.684037 3.643670 32 H 8.062386 6.898510 6.642315 4.771590 3.124768 33 H 6.775308 3.358655 4.876711 4.247006 2.133567 34 H 4.135235 4.782936 5.735258 0.973779 3.224325 35 H 2.847763 2.274974 6.229186 3.356899 4.116460 36 H 2.454237 7.227147 10.619820 6.052385 6.863057 37 H 4.432338 8.686173 11.352235 6.566758 7.255444 38 H 6.777910 10.758426 12.660787 7.962629 8.741227 39 H 7.115910 9.720868 9.758482 5.779324 7.421136 40 H 4.915684 7.355748 7.989764 3.622168 5.604570 41 H 6.572214 4.511516 2.587570 2.245914 3.717974 42 H 8.876186 4.501294 2.595320 5.985908 6.036436 43 H 7.360750 2.554859 4.506132 5.764073 5.387332 44 H 4.137768 2.331553 6.141474 3.360065 2.075778 45 H 3.542639 3.865393 6.738423 2.712448 2.044566 46 H 4.207282 4.653027 5.516271 2.612555 5.166159 47 H 3.464244 4.387049 6.608993 3.936787 5.954403 48 H 4.610724 3.477063 4.913537 3.345622 5.238614 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.461060 6.421205 0.000000 9 N 9.120682 11.211947 7.634798 0.000000 10 C 1.319966 1.359454 5.746113 9.900488 0.000000 11 C 2.203666 1.320930 5.643121 11.277097 2.087688 12 C 2.436555 3.601589 3.343425 9.969385 3.473467 13 C 3.302026 4.373775 2.956369 9.978913 4.272692 14 C 4.628224 5.867324 2.475051 10.047981 5.724445 15 C 5.747128 6.876409 3.184634 10.388697 6.758922 16 C 4.749289 6.432364 1.302646 8.895363 6.008187 17 C 6.073497 8.067115 2.305010 7.770298 7.391786 18 C 5.267775 7.374645 1.379632 6.872348 6.573626 19 C 8.189939 10.338791 6.483138 1.169233 9.056087 20 C 5.629347 7.857698 2.463383 5.397656 6.857181 21 C 6.521310 8.774161 3.727247 4.840500 7.711651 22 C 7.227038 9.482252 4.871820 3.517548 8.310246 23 C 7.144403 9.356298 5.080175 2.605003 8.130915 24 C 6.337234 8.499337 4.247068 3.518949 7.320443 25 C 5.527502 7.710157 2.867543 4.842074 6.642287 26 C 4.001495 4.279482 4.422045 11.321603 4.597256 27 C 4.344584 4.332067 5.190026 11.497891 4.674114 28 C 5.408728 4.866104 6.541200 12.813052 5.489394 29 C 6.102131 5.329482 7.210528 13.896455 6.168966 30 C 5.863857 5.282996 6.682795 13.760194 6.110762 31 C 4.881942 4.777274 5.351689 12.537799 5.374008 32 H 2.099048 2.151112 6.377955 9.613382 1.080750 33 H 3.231787 2.148233 6.119915 12.216295 3.147346 34 H 3.250195 4.993798 1.934591 8.141171 4.368259 35 H 5.105356 6.104787 3.316453 10.941138 6.142219 36 H 6.945135 8.965780 3.347690 7.727828 8.252713 37 H 6.892776 9.102230 4.067218 5.643541 8.109850 38 H 8.049723 10.289662 5.829165 3.497740 9.103600 39 H 6.593216 8.639196 4.886904 3.500310 7.452094 40 H 5.132517 7.199182 2.523119 5.655328 6.217284 41 H 4.135206 4.404148 4.940799 10.697974 4.476369 42 H 7.038877 6.037295 8.285353 14.899301 6.977964 43 H 6.662330 5.963316 7.440943 14.668793 6.885064 44 H 3.260955 3.971253 4.037545 10.883679 4.124646 45 H 2.517524 4.194874 2.733509 9.121338 3.752231 46 H 5.641668 6.901998 3.005546 9.666502 6.636740 47 H 6.653743 7.874138 3.488420 10.588681 7.729359 48 H 6.076855 6.861619 4.187077 11.345628 6.940363 11 12 13 14 15 11 C 0.000000 12 C 2.523342 0.000000 13 C 3.343350 1.553610 0.000000 14 C 4.761089 2.549648 1.563924 0.000000 15 C 5.837707 3.921430 2.560047 1.535507 0.000000 16 C 5.441767 2.968023 2.521559 1.506449 2.487559 17 C 7.220999 4.776253 4.811713 3.917112 4.683566 18 C 6.663095 4.354506 4.257543 3.669409 4.361102 19 C 10.315497 8.889866 8.891243 8.911343 9.281391 20 C 7.362922 5.316731 5.262430 4.932152 5.497517 21 C 8.339135 6.342134 6.496356 6.139222 6.788314 22 C 9.206831 7.412468 7.557978 7.335663 7.904336 23 C 9.201465 7.601199 7.589394 7.529554 7.946211 24 C 8.325976 6.771868 6.567897 6.589523 6.883999 25 C 7.362911 5.585856 5.319462 5.229748 5.572754 26 C 3.218320 2.512280 1.526227 2.537983 3.003831 27 C 3.600093 3.567321 2.532861 3.628961 3.682134 28 C 4.234398 4.702197 3.806346 4.778901 4.685374 29 C 4.542352 5.063686 4.350693 5.133586 5.127045 30 C 4.240278 4.382960 3.849027 4.427687 4.660364 31 C 3.582997 3.107683 2.563062 3.125141 3.626315 32 H 3.131152 4.459872 5.200992 6.633357 7.613196 33 H 1.080502 2.856335 3.534127 4.814483 5.836234 34 H 4.356246 2.649723 1.924430 2.494249 3.084283 35 H 4.877956 2.750920 2.166515 1.092245 2.154856 36 H 8.146156 5.734788 5.870872 4.953729 5.683116 37 H 8.584971 6.495883 6.787835 6.305728 7.067129 38 H 10.039257 8.267813 8.516150 8.265712 8.884331 39 H 8.572381 7.231493 6.910434 7.064433 7.222343 40 H 6.822210 5.114236 4.612042 4.607013 4.795563 41 H 3.900935 3.806602 2.724622 3.870769 3.832771 42 H 5.366099 6.108228 5.433533 6.185362 6.095109 43 H 4.898278 5.065935 4.698263 5.102222 5.373656 44 H 2.737870 1.090472 2.189996 2.810325 4.228612 45 H 3.309940 1.090369 2.180618 2.759961 4.196958 46 H 6.016476 4.218950 2.780195 2.168966 1.091976 47 H 6.795744 4.716202 3.511129 2.172066 1.092418 48 H 5.800528 4.242679 2.824602 2.173868 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431565 0.000000 18 C 2.226652 1.365990 0.000000 19 C 7.735803 6.614544 5.703119 0.000000 20 C 3.596627 2.537708 1.474779 4.228424 0.000000 21 C 4.717780 3.034182 2.503669 3.719934 1.400113 22 C 5.973598 4.411335 3.775638 2.453723 2.420900 23 C 6.316954 5.203360 4.267357 1.435770 2.792654 24 C 5.537979 4.940014 3.764869 2.454339 2.420866 25 C 4.155105 3.757499 2.486889 3.720880 1.399666 26 C 3.866734 6.243917 5.750112 10.263142 6.751725 27 C 4.882568 7.242574 6.557856 10.505527 7.368131 28 C 6.138296 8.536149 7.911855 11.842064 8.749787 29 C 6.585560 8.991403 8.552826 12.885724 9.541869 30 C 5.873854 8.213318 7.955760 12.697769 9.081033 31 C 4.527381 6.847586 6.598345 11.453947 7.747885 32 H 6.802495 8.007535 7.101136 8.865046 7.175135 33 H 5.699458 7.614146 7.192146 11.223550 8.044146 34 H 2.460477 4.203500 3.183271 7.075446 3.778188 35 H 2.119916 4.266474 4.328753 9.791015 5.698874 36 H 3.490007 1.079742 2.208564 6.611834 2.939979 37 H 4.824298 2.751924 2.729237 4.584971 2.160939 38 H 6.860786 5.076797 4.649023 2.674681 3.403844 39 H 6.179193 5.876768 4.633550 2.675779 3.403877 40 H 3.776879 4.024243 2.686319 4.594392 2.150599 41 H 4.904656 7.145988 6.287239 9.748960 6.910692 42 H 7.650837 10.059198 9.630749 13.904777 10.613923 43 H 6.517104 8.771429 8.654381 13.588294 9.854599 44 H 3.359580 5.100443 4.953376 9.787632 6.059990 45 H 2.576992 3.930505 3.506841 8.028625 4.420677 46 H 2.772085 4.806756 4.205215 8.596508 5.106918 47 H 2.697543 4.499664 4.417358 9.471628 5.613257 48 H 3.440286 5.715856 5.413883 10.254593 6.541035 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.407699 1.399502 0.000000 24 C 2.788496 2.425864 1.398917 0.000000 25 C 2.413845 2.788726 2.407837 1.386192 0.000000 26 C 8.010793 9.047454 9.001533 7.905265 6.702071 27 C 8.685808 9.588564 9.343745 8.134919 7.058400 28 C 10.068981 10.972055 10.704761 9.476037 8.423827 29 C 10.823320 11.825982 11.685723 10.512774 9.379246 30 C 10.297113 11.400028 11.422273 10.343586 9.120749 31 C 8.940243 10.067362 10.149480 9.121228 7.866105 32 H 7.940299 8.370268 8.084854 7.327387 6.841727 33 H 9.049127 10.004119 10.057238 9.163933 8.117814 34 H 5.099871 5.985028 5.821970 4.709186 3.527063 35 H 6.794082 8.062124 8.386181 7.534074 6.161493 36 H 2.940739 4.260708 5.272689 5.282335 4.282486 37 H 1.084450 2.133423 3.385711 3.872702 3.401471 38 H 2.147140 1.083889 2.156953 3.407502 3.872587 39 H 3.872474 3.407636 2.156401 1.083987 2.147778 40 H 3.395112 3.872259 3.390974 2.142668 1.083550 41 H 8.247178 9.035128 8.658343 7.396597 6.421756 42 H 11.901407 12.893021 12.724883 11.532376 10.420723 43 H 11.023405 12.178449 12.284230 11.252161 9.996717 44 H 7.002557 8.153417 8.469019 7.711781 6.487291 45 H 5.345224 6.431691 6.722621 6.016373 4.842155 46 H 6.464284 7.452102 7.324514 6.166223 4.934646 47 H 6.815958 7.974249 8.120140 7.150076 5.833919 48 H 7.845743 8.948564 8.942221 7.829728 6.547206 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385383 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381063 1.390394 0.000000 31 C 1.394832 2.378994 2.720761 2.393897 1.384246 32 H 5.568995 5.505247 6.288153 7.057203 7.108144 33 H 3.042746 3.526707 3.902074 3.891236 3.447344 34 H 3.197048 3.608764 4.993267 5.876856 5.635317 35 H 2.757545 4.039083 4.997708 5.054458 4.098499 36 H 7.297550 8.317758 9.606217 10.030979 9.208367 37 H 8.311119 9.126603 10.495201 11.135071 10.484617 38 H 10.020416 10.606357 11.990700 12.814396 12.342640 39 H 8.130618 8.175814 9.464204 10.594023 10.566498 40 H 5.894002 6.135319 7.479506 8.484369 8.317181 41 H 2.145781 1.081631 2.146200 3.402922 3.867553 42 H 3.907851 3.404513 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377688 2.162441 1.083413 44 H 2.749409 3.988966 4.923937 4.982514 4.054348 45 H 3.461285 4.470061 5.690799 6.121049 5.429550 46 H 3.331733 3.677395 4.770400 5.476432 5.249092 47 H 4.010792 4.742882 5.667211 5.991166 5.427589 48 H 2.669023 3.205344 3.956861 4.272018 3.877661 31 32 33 34 35 31 C 0.000000 32 H 6.412120 0.000000 33 H 2.987293 4.162027 0.000000 34 H 4.435298 5.003765 4.922428 0.000000 35 H 2.822936 7.125297 4.725551 3.495854 0.000000 36 H 7.845099 8.821074 8.544831 5.243500 5.211514 37 H 9.105849 8.405902 9.228859 5.632592 6.807556 38 H 10.995400 9.121631 10.840793 7.007098 8.929597 39 H 9.420400 7.367205 9.436599 4.992525 8.071307 40 H 7.120285 6.481819 7.537146 2.746587 5.621856 41 H 3.366898 5.162749 4.104815 3.168303 4.521641 42 H 3.386793 7.817709 4.653444 6.930133 6.061929 43 H 2.135447 7.901405 3.969414 6.556950 4.571166 44 H 2.817825 5.160121 2.702999 3.630799 2.565781 45 H 4.112316 4.600674 3.799650 2.536273 3.067851 46 H 4.259288 7.383421 6.171810 2.655988 3.061275 47 H 4.434483 8.582540 6.759669 3.898221 2.513935 48 H 3.078505 7.835429 5.638802 3.749812 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.332053 0.000000 38 H 4.725168 2.457822 0.000000 39 H 6.293383 4.956643 4.302229 0.000000 40 H 4.749453 4.297540 4.956129 2.472559 0.000000 41 H 8.221802 8.799436 10.075238 7.334773 5.453480 42 H 11.094851 12.218137 13.885932 11.572973 9.506301 43 H 9.717312 11.127072 13.089179 11.527680 9.235090 44 H 5.991230 7.010526 8.952660 8.232846 6.064270 45 H 4.836705 5.455467 7.246901 6.587656 4.545632 46 H 5.817351 6.900541 8.478537 6.388873 4.049289 47 H 5.391101 7.004234 8.906961 7.563284 5.166215 48 H 6.713248 8.126386 9.938759 8.092040 5.705889 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950549 2.519191 0.000000 44 H 4.471668 5.979365 4.534243 0.000000 45 H 4.539587 7.176194 6.085343 1.772345 0.000000 46 H 3.516767 6.436521 6.083843 4.762086 4.409172 47 H 4.911449 6.910897 6.008468 4.910394 4.851276 48 H 3.563122 5.173472 4.576294 4.425067 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774330 1.771388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320326 0.0729951 0.0655010 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2504126250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.2079614393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000578 -0.000234 0.000353 Rot= 1.000000 0.000001 -0.000015 -0.000017 Ang= 0.00 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3153 1612. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3040 2470. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438299 A.U. after 11 cycles NFock= 11 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 0.000007802 0.000010235 0.000022035 2 9 0.000000729 0.000001980 0.000002199 3 9 -0.000002243 0.000000149 0.000000325 4 8 -0.000003042 -0.000002982 0.000003905 5 7 0.000008340 -0.000014791 -0.000013446 6 7 -0.000000411 0.000001802 0.000003977 7 7 -0.000000023 -0.000000559 0.000000930 8 7 0.000007405 0.000004984 0.000004313 9 7 -0.015242675 0.008882695 -0.013703506 10 6 0.000001179 -0.000000852 0.000000721 11 6 -0.000001290 0.000006624 0.000004900 12 6 0.000002955 0.000008119 0.000004998 13 6 -0.000001219 0.000015659 0.000002815 14 6 -0.000000634 0.000018709 0.000003769 15 6 0.000008812 -0.000002035 0.000002973 16 6 0.000008407 -0.000017682 -0.000000180 17 6 -0.000015229 -0.000014540 -0.000004470 18 6 0.000014671 0.000009674 -0.000001765 19 6 0.014945639 -0.008713711 0.013433115 20 6 -0.000035250 0.000008812 -0.000028789 21 6 0.000042068 0.000000824 0.000072056 22 6 -0.000186217 0.000077392 0.000088236 23 6 0.000341609 -0.000201987 0.000309608 24 6 0.000046139 0.000004674 -0.000219723 25 6 0.000054613 -0.000058367 0.000015576 26 6 -0.000008736 -0.000014578 -0.000006291 27 6 0.000005345 0.000010174 0.000004243 28 6 0.000000813 0.000000871 -0.000000237 29 6 -0.000000961 0.000001077 0.000000587 30 6 0.000001216 0.000003123 0.000001464 31 6 -0.000002324 -0.000002592 -0.000000940 32 1 0.000001784 -0.000002142 -0.000000685 33 1 0.000002815 -0.000002661 -0.000002067 34 1 0.000001917 -0.000000644 -0.000006642 35 1 -0.000007507 -0.000010031 -0.000003304 36 1 -0.000002198 -0.000004427 0.000000269 37 1 0.000009198 -0.000004541 0.000005689 38 1 0.000001208 0.000000043 -0.000007254 39 1 -0.000008315 -0.000002014 -0.000000248 40 1 0.000006449 -0.000002734 0.000005139 41 1 -0.000000827 -0.000000560 -0.000000818 42 1 -0.000000442 0.000001558 0.000000674 43 1 -0.000000468 0.000000987 0.000000806 44 1 -0.000000020 0.000000404 0.000003274 45 1 0.000003463 -0.000000464 0.000000667 46 1 -0.000001709 0.000000761 -0.000000233 47 1 -0.000001598 0.000001512 -0.000000173 48 1 -0.000001239 0.000002051 0.000001508 ------------------------------------------------------------------- Cartesian Forces: Max 0.015242675 RMS 0.002607614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022338860 RMS 0.001385780 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312149 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24704 -0.00002 0.00000 -0.00004 -0.00004 3.24700 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65274 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84018 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55534 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46164 -0.00001 0.00000 -0.00002 -0.00002 2.46163 R14 2.60713 -0.00001 0.00000 -0.00002 -0.00002 2.60711 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 0.00000 0.00000 0.00001 0.00001 2.95540 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 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 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78693 -0.00003 0.00000 -0.00007 -0.00007 2.78686 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71224 R33 2.64583 0.00006 0.00000 0.00013 0.00013 2.64596 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61839 -0.00008 0.00000 -0.00017 -0.00017 2.61822 R36 2.04931 -0.00001 0.00000 -0.00001 -0.00001 2.04930 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64501 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64357 0.00016 0.00000 0.00035 0.00035 2.64392 R40 2.61952 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04761 0.00000 0.00000 -0.00001 -0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86188 0.00000 0.00000 0.00001 0.00001 1.86189 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11149 A5 2.25691 0.00000 0.00000 0.00000 0.00000 2.25691 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95814 -0.00001 0.00000 -0.00003 -0.00003 1.95812 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90187 0.00000 0.00000 0.00000 0.00000 1.90187 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91430 0.00000 0.00000 0.00000 0.00000 1.91430 A22 1.92944 0.00000 0.00000 0.00001 0.00001 1.92945 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90788 0.00000 0.00000 0.00000 0.00000 1.90788 A26 1.92732 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94380 0.00000 0.00000 0.00000 0.00000 1.94379 A28 1.92697 0.00001 0.00000 0.00001 0.00001 1.92698 A29 1.88471 0.00000 0.00000 0.00000 0.00000 1.88471 A30 1.91492 0.00000 0.00000 -0.00001 -0.00001 1.91491 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88966 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14504 -0.00001 0.00000 -0.00001 -0.00001 2.14503 A41 2.15346 0.00000 0.00000 0.00001 0.00001 2.15347 A42 1.92608 -0.00001 0.00000 -0.00002 -0.00002 1.92606 A43 2.10995 0.00000 0.00000 0.00001 0.00001 2.10996 A44 2.24694 0.00000 0.00000 0.00001 0.00001 2.24695 A45 1.99279 0.00002 0.00000 0.00004 0.00004 1.99283 A46 2.08174 -0.00001 0.00000 -0.00001 -0.00001 2.08173 A47 2.20861 -0.00001 0.00000 -0.00002 -0.00002 2.20858 A48 2.11358 -0.00002 0.00000 -0.00005 -0.00005 2.11352 A49 2.09059 -0.00002 0.00000 -0.00005 -0.00005 2.09054 A50 2.07902 0.00005 0.00000 0.00011 0.00011 2.07912 A51 2.10652 0.00001 0.00000 0.00001 0.00001 2.10653 A52 2.10009 0.00001 0.00000 0.00001 0.00001 2.10011 A53 2.07642 -0.00001 0.00000 -0.00003 -0.00003 2.07640 A54 2.08827 -0.00005 0.00000 -0.00011 -0.00011 2.08817 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09520 0.00002 0.00000 0.00006 0.00006 2.09526 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09349 -0.00002 0.00000 -0.00003 -0.00003 2.09346 A59 2.09778 0.00004 0.00000 0.00008 0.00008 2.09786 A60 2.08846 -0.00005 0.00000 -0.00011 -0.00011 2.08835 A61 2.09503 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10628 0.00001 0.00000 0.00001 0.00001 2.10629 A64 2.08503 0.00001 0.00000 0.00001 0.00001 2.08504 A65 2.09186 -0.00001 0.00000 -0.00002 -0.00002 2.09184 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14106 -0.00001 0.00000 -0.00002 -0.00002 3.14104 A85 3.14234 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D2 3.12732 0.00000 0.00000 0.00001 0.00001 3.12733 D3 0.00797 0.00000 0.00000 0.00000 0.00000 0.00797 D4 -3.11307 0.00000 0.00000 0.00001 0.00001 -3.11307 D5 1.25116 0.00000 0.00000 0.00000 0.00000 1.25117 D6 -0.86312 0.00000 0.00000 0.00000 0.00000 -0.86312 D7 -2.96350 0.00000 0.00000 0.00000 0.00000 -2.96350 D8 0.00548 0.00000 0.00000 0.00000 0.00000 0.00548 D9 3.08546 0.00000 0.00000 0.00001 0.00001 3.08547 D10 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D11 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D12 -3.08001 0.00000 0.00000 -0.00001 -0.00001 -3.08002 D13 0.06841 -0.00001 0.00000 -0.00001 -0.00001 0.06840 D14 -1.58857 0.00000 0.00000 -0.00001 -0.00001 -1.58857 D15 2.55290 0.00000 0.00000 -0.00001 -0.00001 2.55289 D16 0.50867 0.00000 0.00000 -0.00001 -0.00001 0.50866 D17 1.47799 0.00000 0.00000 0.00000 0.00000 1.47799 D18 -0.66374 0.00000 0.00000 0.00000 0.00000 -0.66374 D19 -2.70796 0.00000 0.00000 0.00000 0.00000 -2.70796 D20 -0.00270 0.00000 0.00000 0.00000 0.00000 -0.00270 D21 3.13197 0.00000 0.00000 0.00000 0.00000 3.13198 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13567 0.00000 0.00000 0.00000 0.00000 -3.13568 D24 0.00464 0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.13908 0.00000 0.00000 0.00000 0.00000 3.13909 D26 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00839 D27 -3.13540 0.00000 0.00000 -0.00001 -0.00001 -3.13541 D28 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D29 -3.13639 0.00000 0.00000 -0.00001 -0.00001 -3.13640 D30 0.94554 0.00000 0.00000 0.00000 0.00000 0.94554 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09877 0.00000 0.00000 0.00000 0.00000 -1.09877 D33 3.07083 0.00000 0.00000 0.00000 0.00000 3.07082 D34 -1.08957 0.00000 0.00000 0.00001 0.00001 -1.08956 D35 1.02651 0.00000 0.00000 0.00000 0.00000 1.02651 D36 -1.11710 0.00000 0.00000 0.00000 0.00000 -1.11710 D37 1.00569 0.00000 0.00000 0.00001 0.00001 1.00570 D38 3.12177 0.00000 0.00000 0.00000 0.00000 3.12178 D39 -1.03991 0.00000 0.00000 0.00000 0.00000 -1.03991 D40 1.09200 0.00000 0.00000 0.00000 0.00000 1.09200 D41 -3.12832 0.00000 0.00000 0.00000 0.00000 -3.12831 D42 3.12958 0.00000 0.00000 0.00000 0.00000 3.12958 D43 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02170 D44 1.04117 0.00000 0.00000 0.00000 0.00000 1.04117 D45 1.02523 0.00000 0.00000 0.00000 0.00000 1.02524 D46 -3.12605 0.00000 0.00000 0.00000 0.00000 -3.12605 D47 -1.06317 0.00000 0.00000 0.00000 0.00000 -1.06317 D48 -0.02940 -0.00001 0.00000 -0.00002 -0.00002 -0.02942 D49 -3.13871 0.00000 0.00000 -0.00001 -0.00001 -3.13872 D50 2.04328 -0.00001 0.00000 -0.00002 -0.00002 2.04326 D51 -1.06603 0.00000 0.00000 -0.00001 -0.00001 -1.06604 D52 -2.13113 -0.00001 0.00000 -0.00002 -0.00002 -2.13115 D53 1.04274 0.00000 0.00000 -0.00001 -0.00001 1.04273 D54 1.00562 0.00000 0.00000 0.00000 0.00000 1.00562 D55 3.10246 0.00000 0.00000 0.00000 0.00000 3.10247 D56 -1.08954 0.00000 0.00000 0.00000 0.00000 -1.08954 D57 -1.13324 0.00000 0.00000 -0.00001 -0.00001 -1.13324 D58 0.96361 0.00000 0.00000 0.00000 0.00000 0.96360 D59 3.05479 0.00000 0.00000 0.00000 0.00000 3.05478 D60 3.08339 0.00000 0.00000 0.00000 0.00000 3.08339 D61 -1.10295 0.00000 0.00000 0.00000 0.00000 -1.10295 D62 0.98823 0.00000 0.00000 0.00000 0.00000 0.98823 D63 2.37284 -0.00002 0.00000 -0.00004 -0.00004 2.37280 D64 -0.78466 -0.00001 0.00000 -0.00002 -0.00002 -0.78468 D65 -1.76154 -0.00002 0.00000 -0.00004 -0.00004 -1.76158 D66 1.36415 -0.00001 0.00000 -0.00002 -0.00002 1.36413 D67 0.31300 -0.00002 0.00000 -0.00004 -0.00004 0.31296 D68 -2.84449 -0.00001 0.00000 -0.00003 -0.00003 -2.84452 D69 -0.01446 0.00000 0.00000 0.00000 0.00000 -0.01446 D70 3.13770 0.00000 0.00000 0.00001 0.00001 3.13771 D71 3.10452 0.00000 0.00000 -0.00001 -0.00001 3.10452 D72 -0.02650 0.00000 0.00000 0.00000 0.00000 -0.02650 D73 2.83959 -0.00003 0.00000 -0.00006 -0.00006 2.83952 D74 -0.30014 -0.00003 0.00000 -0.00006 -0.00006 -0.30020 D75 -0.31306 -0.00003 0.00000 -0.00007 -0.00007 -0.31313 D76 2.83040 -0.00003 0.00000 -0.00007 -0.00007 2.83033 D77 3.13206 0.00000 0.00000 0.00000 0.00000 3.13206 D78 -0.02845 0.00000 0.00000 0.00000 0.00000 -0.02845 D79 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11129 0.00000 0.00000 0.00000 0.00000 3.11129 D81 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13561 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D84 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14012 D85 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11581 0.00000 0.00000 0.00000 0.00000 -3.11581 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13859 0.00000 0.00000 0.00000 0.00000 3.13860 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D94 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D95 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D96 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13526 0.00000 0.00000 0.00000 0.00000 -3.13526 D99 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D100 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D101 -3.10941 0.00000 0.00000 0.00001 0.00001 -3.10941 D102 0.02617 0.00000 0.00000 0.00001 0.00001 0.02617 D103 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D104 3.13721 0.00000 0.00000 0.00000 0.00000 3.13721 D105 -0.02282 0.00000 0.00000 -0.00001 -0.00001 -0.02282 D106 3.10822 0.00000 0.00000 -0.00001 -0.00001 3.10821 D107 -3.13309 0.00000 0.00000 0.00000 0.00000 -3.13308 D108 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13215 0.00000 0.00000 0.00000 0.00000 3.13215 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00849 0.00000 0.00000 0.00000 0.00000 -0.00849 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.022339 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032978 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-6.407402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993696 7.922717 6.673928 2 9 0 -2.011233 10.813347 2.838468 3 9 0 2.402048 9.473895 -0.007845 4 8 0 1.072447 8.392372 4.463426 5 7 0 1.121558 11.162814 5.087400 6 7 0 2.148722 10.897452 5.925877 7 7 0 2.715427 12.532815 4.470169 8 7 0 -0.510398 7.359523 6.486049 9 7 0 3.778833 4.297616 11.973267 10 6 0 3.075573 11.743591 5.516848 11 6 0 1.479978 12.132927 4.228075 12 6 0 -0.103325 10.394443 5.143539 13 6 0 -0.065090 9.168248 4.190286 14 6 0 -1.365496 8.318353 4.370553 15 6 0 -1.374540 7.103390 3.431636 16 6 0 -1.498360 7.857940 5.798754 17 6 0 -2.209668 7.232762 8.038332 18 6 0 -0.890469 7.007435 7.764698 19 6 0 2.999246 4.752306 11.272244 20 6 0 0.110703 6.431866 8.681887 21 6 0 -0.112508 6.392519 10.063603 22 6 0 0.828905 5.839649 10.916653 23 6 0 2.019282 5.322734 10.392336 24 6 0 2.258098 5.364773 9.014408 25 6 0 1.307251 5.916469 8.170127 26 6 0 0.058596 9.653378 2.748511 27 6 0 1.182637 9.327343 1.991820 28 6 0 1.305626 9.803164 0.696538 29 6 0 0.344078 10.604842 0.104056 30 6 0 -0.783004 10.936411 0.847657 31 6 0 -0.904241 10.459658 2.141544 32 1 0 4.043657 11.797757 5.994235 33 1 0 0.818260 12.511927 3.462586 34 1 0 0.912825 7.953521 5.317922 35 1 0 -2.220494 8.956079 4.135430 36 1 0 -2.758416 7.017707 8.943029 37 1 0 -1.020129 6.811641 10.483810 38 1 0 0.650616 5.814584 11.985477 39 1 0 3.181482 4.964959 8.611272 40 1 0 1.486276 5.945360 7.101866 41 1 0 1.957092 8.707689 2.423297 42 1 0 0.475246 10.959707 -0.910886 43 1 0 -1.567186 11.560385 0.435954 44 1 0 -0.942213 11.046213 4.897384 45 1 0 -0.211896 10.058906 6.175300 46 1 0 -0.493991 6.483067 3.611198 47 1 0 -2.270028 6.500525 3.599061 48 1 0 -1.367445 7.426228 2.388181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902216 0.000000 3 F 8.727330 5.419657 0.000000 4 O 4.651925 4.243900 4.788507 0.000000 5 N 5.472715 3.872235 5.518480 2.840265 0.000000 6 N 5.987745 5.181158 6.107352 3.093955 1.352231 7 N 7.661830 5.287753 5.432109 4.454514 2.190501 8 N 2.553283 5.242733 7.424525 2.768245 4.368584 9 N 9.332283 12.626328 13.123888 8.971581 10.080041 10 C 7.264567 5.823630 6.010606 4.043870 2.083243 11 C 6.612248 3.982569 5.085635 3.770043 1.344628 12 C 4.099484 3.021414 5.801815 2.419356 1.447026 13 C 4.036899 2.884655 4.878985 1.403773 2.488221 14 C 2.848350 2.998208 5.890673 2.440834 3.845811 15 C 3.715564 3.810644 5.631336 2.951917 5.044897 16 C 1.733827 4.214352 7.179212 2.945804 4.276936 17 C 1.718236 6.316530 9.541047 4.989682 5.937203 18 C 2.539898 6.325252 8.794118 4.082828 5.336979 19 C 8.192153 11.531248 12.242975 7.957552 9.103440 20 C 3.986456 7.605625 9.487657 4.750152 6.026942 21 C 4.704536 8.680522 10.828294 6.063457 7.002945 22 C 6.078830 9.902582 11.620120 6.944051 7.899489 23 C 6.761392 10.171175 11.204570 6.743229 7.940704 24 C 6.293033 9.276657 9.914971 5.593171 7.094391 25 C 4.976122 7.963563 8.985159 4.463727 6.087843 26 C 5.265033 2.374408 3.622359 2.357745 2.979712 27 C 6.429375 3.622958 2.346721 2.644835 3.599348 28 C 7.599305 4.075523 1.344141 4.029163 4.600240 29 C 7.842050 3.614966 2.350915 4.942636 5.074400 30 C 6.922062 2.342439 3.607685 4.794645 4.653390 31 C 5.598607 1.355076 4.064867 3.684034 3.643674 32 H 8.062398 6.898523 6.642303 4.771594 3.124767 33 H 6.775291 3.358679 4.876670 4.247001 2.133568 34 H 4.135288 4.782929 5.735252 0.973772 3.224325 35 H 2.847744 2.274938 6.229186 3.356904 4.116460 36 H 2.454225 7.227089 10.619858 6.052442 6.863088 37 H 4.432230 8.686034 11.352256 6.566781 7.255396 38 H 6.777742 10.758291 12.660878 7.962674 8.741213 39 H 7.115789 9.720761 9.758442 5.779257 7.421211 40 H 4.915610 7.355707 7.989817 3.622221 5.604723 41 H 6.572240 4.511515 2.587568 2.245918 3.717957 42 H 8.876163 4.501295 2.595320 5.985908 6.036423 43 H 7.360698 2.554861 4.506131 5.764070 5.387333 44 H 4.137743 2.331558 6.141460 3.360066 2.075777 45 H 3.542647 3.865390 6.738414 2.712450 2.044563 46 H 4.207307 4.653005 5.516300 2.612559 5.166159 47 H 3.464265 4.387016 6.609009 3.936795 5.954406 48 H 4.610728 3.477038 4.913548 3.345616 5.238605 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.461127 6.421267 0.000000 9 N 9.098682 11.191328 7.608044 0.000000 10 C 1.319965 1.359454 5.746181 9.880408 0.000000 11 C 2.203668 1.320929 5.643176 11.254548 2.087688 12 C 2.436552 3.601586 3.343469 9.944226 3.473464 13 C 3.302028 4.373777 2.956402 9.953572 4.272695 14 C 4.628230 5.867328 2.475050 10.021562 5.724451 15 C 5.747132 6.876411 3.184617 10.362870 6.758926 16 C 4.749316 6.432386 1.302636 8.868443 6.008212 17 C 6.073548 8.067150 2.305031 7.743445 7.391836 18 C 5.267844 7.374702 1.379624 6.845258 6.573697 19 C 8.189618 10.338525 6.482503 1.142774 9.055853 20 C 5.629437 7.857781 2.463335 5.370604 6.857284 21 C 6.521377 8.774221 3.727239 4.814350 7.711733 22 C 7.227111 9.482331 4.871756 3.492331 8.310352 23 C 7.144472 9.356385 5.080046 2.578028 8.131023 24 C 6.337311 8.499416 4.246904 3.493752 7.320554 25 C 5.527651 7.710298 2.867468 4.815940 6.642455 26 C 4.001499 4.279487 4.422071 11.296923 4.597263 27 C 4.344579 4.332056 5.190066 11.474654 4.674108 28 C 5.408721 4.866089 6.541236 12.790326 5.489386 29 C 6.102128 5.329476 7.210552 13.872880 6.168965 30 C 5.863861 5.283003 6.682807 13.735471 6.110769 31 C 4.881949 4.777286 5.351699 12.512583 5.374019 32 H 2.099047 2.151112 6.378027 9.595367 1.080750 33 H 3.231789 2.148232 6.119961 12.193095 3.147347 34 H 3.250197 4.993795 1.934663 8.116234 4.368258 35 H 5.105358 6.104786 3.316448 10.914435 6.142220 36 H 6.945188 8.965815 3.347711 7.701745 8.252765 37 H 6.892766 9.102203 4.067198 5.618616 8.109847 38 H 8.049759 10.289700 5.829107 3.476648 9.103664 39 H 6.593361 8.639351 4.886767 3.479251 7.452284 40 H 5.132738 7.199389 2.523053 5.630402 6.217526 41 H 4.135196 4.404128 4.940851 10.675645 4.476356 42 H 7.038873 6.037286 8.285377 14.876106 6.977961 43 H 6.662335 5.963328 7.440947 14.643678 6.885075 44 H 3.260952 3.971250 4.037574 10.858175 4.124642 45 H 2.517516 4.194868 2.733558 9.095867 3.752222 46 H 5.641672 6.902003 3.005530 9.641443 6.636746 47 H 6.653751 7.874142 3.488391 10.562616 7.729366 48 H 6.076850 6.861613 4.187063 11.320170 6.940359 11 12 13 14 15 11 C 0.000000 12 C 2.523341 0.000000 13 C 3.343350 1.553611 0.000000 14 C 4.761092 2.549654 1.563928 0.000000 15 C 5.837708 3.921432 2.560048 1.535507 0.000000 16 C 5.441787 2.968043 2.521574 1.506450 2.487554 17 C 7.221023 4.776268 4.811733 3.917109 4.683570 18 C 6.663137 4.354526 4.257555 3.669384 4.361073 19 C 10.315138 8.889358 8.890715 8.910724 9.280772 20 C 7.362979 5.316741 5.262429 4.932099 5.497456 21 C 8.339166 6.342123 6.496366 6.139189 6.788303 22 C 9.206863 7.412426 7.557963 7.335585 7.904283 23 C 9.201505 7.601155 7.589335 7.529431 7.946075 24 C 8.326005 6.771818 6.567783 6.589344 6.883763 25 C 7.363014 5.585894 5.319447 5.229665 5.572619 26 C 3.218322 2.512280 1.526226 2.537981 3.003828 27 C 3.600077 3.567315 2.532862 3.628969 3.682145 28 C 4.234377 4.702188 3.806345 4.778906 4.685385 29 C 4.542339 5.063677 4.350690 5.133583 5.127046 30 C 4.240279 4.382955 3.849022 4.427676 4.660355 31 C 3.583007 3.107683 2.563057 3.125128 3.626301 32 H 3.131152 4.459869 5.200996 6.633365 7.613203 33 H 1.080502 2.856336 3.534126 4.814483 5.836232 34 H 4.356245 2.649731 1.924433 2.494265 3.084289 35 H 4.877955 2.750924 2.166516 1.092245 2.154860 36 H 8.146180 5.734804 5.870893 4.953730 5.683124 37 H 8.584920 6.495806 6.787793 6.305663 7.067099 38 H 10.039252 8.267748 8.516119 8.265630 8.884282 39 H 8.572473 7.231489 6.910353 7.064274 7.222109 40 H 6.822368 5.114315 4.612054 4.606927 4.795403 41 H 3.900913 3.806596 2.724626 3.870785 3.832792 42 H 5.366083 6.108218 5.433530 6.185360 6.095112 43 H 4.898284 5.065931 4.698257 5.102207 5.373642 44 H 2.737870 1.090472 2.189996 2.810327 4.228614 45 H 3.309938 1.090369 2.180620 2.759969 4.196964 46 H 6.016478 4.218952 2.780197 2.168967 1.091975 47 H 6.795746 4.716208 3.511131 2.172068 1.092418 48 H 5.800520 4.242675 2.824595 2.173865 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431567 0.000000 18 C 2.226617 1.365992 0.000000 19 C 7.735147 6.613897 5.702488 0.000000 20 C 3.596557 2.537660 1.474741 4.227831 0.000000 21 C 4.717731 3.034109 2.503660 3.719425 1.400183 22 C 5.973487 4.411170 3.775552 2.453394 2.420892 23 C 6.316808 5.203226 4.267242 1.435254 2.792577 24 C 5.537805 4.939943 3.764783 2.454025 2.420860 25 C 4.155017 3.757488 2.486877 3.720383 1.399735 26 C 3.866742 6.243926 5.750119 10.262648 6.751726 27 C 4.882585 7.242605 6.557886 10.505109 7.368163 28 C 6.138310 8.536170 7.911879 11.841667 8.749817 29 C 6.585563 8.991401 8.552829 12.885283 9.541875 30 C 5.873847 8.213294 7.955744 12.697267 9.081013 31 C 4.527373 6.847563 6.598325 11.453417 7.747858 32 H 6.802523 8.007596 7.101220 8.864905 7.175262 33 H 5.699473 7.614156 7.192172 11.223153 8.044182 34 H 2.460518 4.203581 3.183341 7.074947 3.778239 35 H 2.119914 4.266449 4.328714 9.790378 5.698807 36 H 3.490014 1.079745 2.208573 6.611200 2.939941 37 H 4.824230 2.751856 2.729234 4.584524 2.161004 38 H 6.860680 5.076653 4.648958 2.674546 3.403858 39 H 6.179038 5.876708 4.633485 2.675669 3.403893 40 H 3.776786 4.024224 2.686312 4.593964 2.150665 41 H 4.904684 7.146042 6.287291 9.748589 6.910750 42 H 7.650840 10.059194 9.630752 13.904354 10.613931 43 H 6.517090 8.771388 8.654350 13.587767 9.854563 44 H 3.359591 5.100432 4.953372 9.787094 6.059974 45 H 2.577019 3.930531 3.506868 8.028093 4.420686 46 H 2.772081 4.806777 4.205201 8.595921 5.106874 47 H 2.697536 4.499660 4.417315 9.470969 5.613173 48 H 3.440279 5.715853 5.413855 10.253995 6.540979 21 22 23 24 25 21 C 0.000000 22 C 1.385502 0.000000 23 C 2.407703 1.399682 0.000000 24 C 2.788698 2.426239 1.399101 0.000000 25 C 2.414040 2.788928 2.407846 1.386105 0.000000 26 C 8.010808 9.047455 9.001490 7.905150 6.702055 27 C 8.685867 9.588628 9.343743 8.134822 7.058405 28 C 10.069038 10.972123 10.704768 9.475942 8.423832 29 C 10.823342 11.826005 11.685704 10.512667 9.379235 30 C 10.297097 11.399997 11.422218 10.343465 9.120721 31 C 8.940218 10.067315 10.149411 9.121102 7.866072 32 H 7.940407 8.370417 8.085005 7.327547 6.841928 33 H 9.049139 10.004125 10.057255 9.163932 8.117889 34 H 5.099954 5.985089 5.821938 4.709074 3.527071 35 H 6.794019 8.062007 8.386046 7.533903 6.161412 36 H 2.940643 4.260504 5.272555 5.282301 4.282494 37 H 1.084442 2.133319 3.385740 3.872898 3.401641 38 H 2.147082 1.083881 2.157142 3.407869 3.872782 39 H 3.872669 3.408003 2.156595 1.083979 2.147725 40 H 3.395284 3.872456 3.391010 2.142570 1.083544 41 H 8.247274 9.035240 8.658369 7.396515 6.421780 42 H 11.901432 12.893051 12.724870 11.532272 10.420714 43 H 11.023364 12.178388 12.284159 11.252034 9.996680 44 H 7.002507 8.153329 8.468953 7.711721 6.487312 45 H 5.345201 6.431627 6.722564 6.016335 4.842203 46 H 6.464307 7.452095 7.324394 6.165975 4.934505 47 H 6.815927 7.974164 8.119972 7.149814 5.833754 48 H 7.845733 8.948521 8.942097 7.829498 6.547081 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442890 2.786028 2.381063 1.390394 0.000000 31 C 1.394831 2.378994 2.720761 2.393896 1.384245 32 H 5.569003 5.505244 6.288149 7.057205 7.108154 33 H 3.042744 3.526684 3.902044 3.891214 3.447340 34 H 3.197044 3.608759 4.993262 5.876851 5.635312 35 H 2.757539 4.039085 4.997705 5.054446 4.098481 36 H 7.297559 8.317790 9.606239 10.030974 9.208341 37 H 8.311075 9.126601 10.495192 11.135023 10.484532 38 H 10.020397 10.606399 11.990744 12.814394 12.342585 39 H 8.130538 8.175752 9.464147 10.593954 10.566414 40 H 5.894011 6.135355 7.479540 8.484382 8.317172 41 H 2.145782 1.081631 2.146199 3.402923 3.867554 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377689 2.162441 1.083413 44 H 2.749411 3.988960 4.923927 4.982504 4.054342 45 H 3.461286 4.470058 5.690792 6.121043 5.429546 46 H 3.331734 3.677414 4.770420 5.476443 5.249091 47 H 4.010787 4.742892 5.667219 5.991163 5.427573 48 H 2.669012 3.205348 3.956866 4.272016 3.877650 31 32 33 34 35 31 C 0.000000 32 H 6.412131 0.000000 33 H 2.987301 4.162027 0.000000 34 H 4.435294 5.003764 4.922426 0.000000 35 H 2.822916 7.125299 4.725547 3.495869 0.000000 36 H 7.845074 8.821137 8.544841 5.243583 5.211492 37 H 9.105760 8.405924 9.228787 5.632638 6.807454 38 H 10.995331 9.121736 10.840764 7.007146 8.929474 39 H 9.420310 7.367452 9.436657 4.992440 8.071155 40 H 7.120271 6.482098 7.537267 2.746636 5.621772 41 H 3.366899 5.162739 4.104788 3.168298 4.521650 42 H 3.386792 7.817710 4.653418 6.930128 6.061918 43 H 2.135446 7.901417 3.969418 6.556945 4.571142 44 H 2.817826 5.160116 2.703003 3.630807 2.565782 45 H 4.112315 4.600665 3.799651 2.536285 3.067860 46 H 4.259280 7.383430 6.171810 2.655988 3.061278 47 H 4.434464 8.582549 6.759667 3.898235 2.513939 48 H 3.078488 7.835426 5.638792 3.749806 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.331977 0.000000 38 H 4.724987 2.457746 0.000000 39 H 6.293348 4.956831 4.302604 0.000000 40 H 4.749445 4.297681 4.956318 2.472492 0.000000 41 H 8.221858 8.799472 10.075327 7.334725 5.453543 42 H 11.094844 12.218089 13.885936 11.572908 9.506316 43 H 9.717266 11.126961 13.089093 11.527589 9.235070 44 H 5.991218 7.010409 8.952548 8.232829 6.064322 45 H 4.836732 5.455386 7.246816 6.587660 4.545720 46 H 5.817378 6.900550 8.478534 6.388622 4.049117 47 H 5.391103 7.004200 8.906887 7.563014 5.166011 48 H 6.713249 8.126350 9.938714 8.091813 5.705744 41 42 43 44 45 41 H 0.000000 42 H 4.287684 0.000000 43 H 4.950550 2.519191 0.000000 44 H 4.471663 5.979353 4.534238 0.000000 45 H 4.539584 7.176186 6.085338 1.772345 0.000000 46 H 3.516796 6.436534 6.083838 4.762087 4.409175 47 H 4.911470 6.910894 6.008446 4.910399 4.851288 48 H 3.563133 5.173473 4.576280 4.425066 4.754845 46 47 48 46 H 0.000000 47 H 1.776164 0.000000 48 H 1.774329 1.771388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321793 0.0730468 0.0655524 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1295011198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0870398705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000510 0.000264 -0.000394 Rot= 1.000000 -0.000002 0.000016 0.000015 Ang= 0.00 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 5.77D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3659 3552. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3244 383. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390348 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001275 0.000034785 -0.000023613 2 9 0.000001292 0.000003504 0.000000019 3 9 0.000000800 -0.000000567 -0.000002013 4 8 0.000001542 0.000004060 -0.000006264 5 7 0.000010480 -0.000012407 -0.000013761 6 7 -0.000001322 0.000003255 0.000002211 7 7 0.000003443 0.000001060 0.000001069 8 7 -0.000005444 0.000020995 0.000002523 9 7 0.029604339 -0.017258787 0.026607320 10 6 0.000001347 0.000000025 -0.000000209 11 6 -0.000002497 0.000003425 0.000007106 12 6 0.000000141 0.000005095 0.000005419 13 6 -0.000006040 0.000009265 0.000004524 14 6 0.000000117 0.000013975 0.000007432 15 6 0.000010058 0.000003649 0.000000095 16 6 -0.000028281 -0.000003539 -0.000012569 17 6 0.000013269 -0.000025917 -0.000009324 18 6 -0.000022675 0.000008487 0.000011574 19 6 -0.029026502 0.016917861 -0.026091535 20 6 0.000061283 -0.000038319 0.000052679 21 6 -0.000046400 0.000070719 -0.000131283 22 6 0.000361691 -0.000159640 -0.000173860 23 6 -0.000665419 0.000387389 -0.000604616 24 6 -0.000086860 -0.000005646 0.000424377 25 6 -0.000141193 0.000036284 -0.000041514 26 6 -0.000006175 -0.000013484 -0.000003862 27 6 0.000004597 0.000011159 0.000003077 28 6 -0.000002557 0.000001759 0.000001276 29 6 0.000000181 0.000000753 -0.000000046 30 6 0.000000262 0.000003435 0.000001672 31 6 -0.000002600 -0.000002720 -0.000000412 32 1 0.000001989 -0.000002065 -0.000000705 33 1 0.000002603 -0.000002859 -0.000002052 34 1 -0.000007895 -0.000008835 0.000007090 35 1 -0.000007116 -0.000010315 -0.000004610 36 1 0.000003677 -0.000005810 -0.000003405 37 1 -0.000016106 0.000010258 -0.000012385 38 1 0.000000351 -0.000002069 0.000012572 39 1 0.000010369 -0.000009027 -0.000004554 40 1 -0.000013751 0.000008196 -0.000012565 41 1 -0.000001407 -0.000000671 -0.000000027 42 1 -0.000000403 0.000001570 0.000000459 43 1 -0.000000498 0.000001065 0.000000674 44 1 0.000000121 0.000000633 0.000003308 45 1 0.000002587 -0.000002875 -0.000000539 46 1 -0.000001522 0.000000484 0.000000196 47 1 -0.000001769 0.000002191 0.000001102 48 1 -0.000000835 0.000000214 -0.000002049 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604339 RMS 0.005064273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043384710 RMS 0.002691339 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312141 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27644 R2 3.24700 0.00004 0.00000 0.00004 0.00004 3.24704 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65274 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84018 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55534 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46163 0.00002 0.00000 0.00002 0.00002 2.46164 R14 2.60711 0.00001 0.00000 0.00002 0.00002 2.60713 R15 2.15953 0.04338 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95540 -0.00001 0.00000 -0.00001 -0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 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 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78686 0.00006 0.00000 0.00007 0.00007 2.78693 R32 2.71224 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64596 -0.00012 0.00000 -0.00013 -0.00013 2.64583 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64499 R35 2.61822 0.00015 0.00000 0.00017 0.00017 2.61839 R36 2.04930 0.00001 0.00000 0.00002 0.00002 2.04931 R37 2.64501 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64392 -0.00030 0.00000 -0.00035 -0.00035 2.64357 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61952 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04760 0.00001 0.00000 0.00001 0.00001 2.04761 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86189 -0.00001 0.00000 -0.00001 -0.00001 1.86188 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11149 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25691 0.00000 0.00000 0.00000 0.00000 2.25691 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95812 0.00002 0.00000 0.00003 0.00003 1.95814 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90187 0.00000 0.00000 0.00000 0.00000 1.90187 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91430 0.00000 0.00000 0.00000 0.00000 1.91430 A22 1.92945 -0.00001 0.00000 -0.00001 -0.00001 1.92944 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90788 0.00000 0.00000 0.00000 0.00000 1.90788 A26 1.92731 0.00001 0.00000 0.00001 0.00001 1.92732 A27 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A28 1.92698 -0.00001 0.00000 -0.00002 -0.00002 1.92697 A29 1.88471 0.00001 0.00000 0.00001 0.00001 1.88472 A30 1.91491 0.00001 0.00000 0.00001 0.00001 1.91492 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88966 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14503 0.00001 0.00000 0.00002 0.00002 2.14505 A41 2.15347 -0.00001 0.00000 -0.00001 -0.00001 2.15346 A42 1.92606 0.00002 0.00000 0.00002 0.00002 1.92608 A43 2.10996 0.00000 0.00000 -0.00001 -0.00001 2.10995 A44 2.24695 -0.00001 0.00000 -0.00001 -0.00001 2.24694 A45 1.99283 -0.00003 0.00000 -0.00003 -0.00003 1.99279 A46 2.08173 0.00001 0.00000 0.00001 0.00001 2.08174 A47 2.20858 0.00002 0.00000 0.00002 0.00002 2.20861 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11357 A49 2.09054 0.00005 0.00000 0.00005 0.00005 2.09059 A50 2.07912 -0.00009 0.00000 -0.00010 -0.00010 2.07902 A51 2.10653 -0.00001 0.00000 -0.00001 -0.00001 2.10652 A52 2.10011 -0.00001 0.00000 -0.00002 -0.00002 2.10009 A53 2.07640 0.00003 0.00000 0.00003 0.00003 2.07643 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08827 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09526 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09346 0.00003 0.00000 0.00003 0.00003 2.09349 A59 2.09786 -0.00007 0.00000 -0.00008 -0.00008 2.09778 A60 2.08835 0.00009 0.00000 0.00011 0.00011 2.08846 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10629 -0.00001 0.00000 -0.00001 -0.00001 2.10628 A64 2.08504 -0.00001 0.00000 -0.00001 -0.00001 2.08503 A65 2.09184 0.00002 0.00000 0.00003 0.00003 2.09187 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14104 0.00002 0.00000 0.00002 0.00002 3.14106 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14234 D1 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D2 3.12733 0.00000 0.00000 0.00001 0.00001 3.12734 D3 0.00797 0.00000 0.00000 0.00000 0.00000 0.00798 D4 -3.11307 0.00000 0.00000 0.00000 0.00000 -3.11306 D5 1.25117 0.00000 0.00000 0.00000 0.00000 1.25117 D6 -0.86312 0.00001 0.00000 0.00001 0.00001 -0.86312 D7 -2.96350 0.00000 0.00000 0.00000 0.00000 -2.96349 D8 0.00548 0.00000 0.00000 0.00000 0.00000 0.00548 D9 3.08547 0.00000 0.00000 0.00000 0.00000 3.08547 D10 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D11 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14147 D12 -3.08002 0.00000 0.00000 0.00000 0.00000 -3.08003 D13 0.06840 -0.00001 0.00000 -0.00001 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0.00000 0.00000 0.00000 -0.01447 D70 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13770 D71 3.10452 0.00000 0.00000 0.00000 0.00000 3.10451 D72 -0.02650 0.00000 0.00000 -0.00001 -0.00001 -0.02651 D73 2.83952 -0.00004 0.00000 -0.00004 -0.00004 2.83948 D74 -0.30020 -0.00003 0.00000 -0.00004 -0.00004 -0.30024 D75 -0.31313 -0.00003 0.00000 -0.00004 -0.00004 -0.31317 D76 2.83033 -0.00003 0.00000 -0.00004 -0.00004 2.83029 D77 3.13206 0.00000 0.00000 0.00000 0.00000 3.13206 D78 -0.02845 0.00000 0.00000 0.00000 0.00000 -0.02845 D79 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11129 0.00000 0.00000 0.00000 0.00000 3.11129 D81 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13562 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D84 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D85 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11581 0.00000 0.00000 0.00000 0.00000 -3.11581 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13860 -0.00001 0.00000 -0.00001 -0.00001 3.13859 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14107 0.00001 0.00000 0.00001 0.00001 3.14107 D94 0.00232 0.00000 0.00000 0.00000 0.00000 0.00232 D95 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D96 3.14009 0.00000 0.00000 0.00000 0.00000 3.14009 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13526 0.00000 0.00000 0.00000 0.00000 -3.13526 D99 3.13871 0.00000 0.00000 0.00000 0.00000 3.13871 D100 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D101 -3.10941 0.00000 0.00000 0.00000 0.00000 -3.10940 D102 0.02617 0.00000 0.00000 0.00000 0.00000 0.02618 D103 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D104 3.13721 0.00000 0.00000 0.00000 0.00000 3.13721 D105 -0.02282 0.00000 0.00000 0.00000 0.00000 -0.02283 D106 3.10821 0.00000 0.00000 0.00000 0.00000 3.10821 D107 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13308 D108 -0.00205 0.00000 0.00000 0.00000 0.00000 -0.00205 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00400 D112 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D113 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14068 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D119 -3.14023 0.00000 0.00000 0.00000 0.00000 -3.14023 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13215 0.00000 0.00000 0.00000 0.00000 3.13215 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00849 0.00000 0.00000 0.00000 0.00000 -0.00850 D124 -3.13971 0.00000 0.00000 0.00000 0.00000 -3.13971 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032972 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.066626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994271 7.923195 6.673309 2 9 0 -2.011305 10.813724 2.837860 3 9 0 2.402192 9.473972 -0.007981 4 8 0 1.072043 8.392532 4.463145 5 7 0 1.121293 11.162977 5.087111 6 7 0 2.148357 10.897550 5.925690 7 7 0 2.715317 12.532869 4.470031 8 7 0 -0.511006 7.359821 6.485605 9 7 0 3.796281 4.286956 11.989681 10 6 0 3.075306 11.743626 5.516749 11 6 0 1.479864 12.133062 4.227818 12 6 0 -0.103650 10.394691 5.143134 13 6 0 -0.065409 9.168490 4.189890 14 6 0 -1.365886 8.318686 4.370038 15 6 0 -1.374925 7.103719 3.431126 16 6 0 -1.498895 7.858301 5.798233 17 6 0 -2.210356 7.233193 8.037782 18 6 0 -0.891155 7.007766 7.764249 19 6 0 2.998681 4.752199 11.272402 20 6 0 0.109958 6.432131 8.681521 21 6 0 -0.113232 6.392830 10.063171 22 6 0 0.828217 5.839862 10.916263 23 6 0 2.018434 5.322876 10.392129 24 6 0 2.257217 5.364858 9.014381 25 6 0 1.306441 5.916616 8.169919 26 6 0 0.058456 9.653611 2.748127 27 6 0 1.182555 9.327502 1.991554 28 6 0 1.305715 9.803315 0.696285 29 6 0 0.344285 10.605057 0.103700 30 6 0 -0.782855 10.936702 0.847181 31 6 0 -0.904262 10.459957 2.141056 32 1 0 4.043346 11.797728 5.994232 33 1 0 0.818247 12.512101 3.462261 34 1 0 0.912296 7.953693 5.317631 35 1 0 -2.220823 8.956463 4.134833 36 1 0 -2.759173 7.018186 8.942445 37 1 0 -1.020827 6.812043 10.483366 38 1 0 0.649901 5.814851 11.985091 39 1 0 3.180593 4.964942 8.611305 40 1 0 1.485547 5.945431 7.101663 41 1 0 1.956922 8.707797 2.423115 42 1 0 0.475585 10.959914 -0.911227 43 1 0 -1.566951 11.560729 0.435395 44 1 0 -0.942469 11.046518 4.896896 45 1 0 -0.212345 10.059163 6.174885 46 1 0 -0.494432 6.483340 3.610770 47 1 0 -2.270468 6.500913 3.598477 48 1 0 -1.367716 7.426549 2.387668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902249 0.000000 3 F 8.727334 5.419658 0.000000 4 O 4.651883 4.243908 4.788505 0.000000 5 N 5.472666 3.872245 5.518460 2.840267 0.000000 6 N 5.987683 5.181169 6.107328 3.093962 1.352230 7 N 7.661782 5.287759 5.432080 4.454523 2.190503 8 N 2.553277 5.242747 7.424488 2.768192 4.368545 9 N 9.359361 12.652374 13.145057 8.995886 10.103499 10 C 7.264508 5.823639 6.010578 4.043880 2.083244 11 C 6.612207 3.982574 5.085611 3.770047 1.344628 12 C 4.099440 3.021428 5.801806 2.419355 1.447028 13 C 4.036874 2.884665 4.878986 1.403772 2.488221 14 C 2.848351 2.998224 5.890683 2.440824 3.845809 15 C 3.715584 3.810654 5.631356 2.951908 5.044895 16 C 1.733815 4.214369 7.179206 2.945775 4.276911 17 C 1.718259 6.316567 9.541016 4.989613 5.937133 18 C 2.539932 6.325295 8.794081 4.082770 5.336927 19 C 8.192823 11.531849 12.243283 7.958011 9.103872 20 C 3.986530 7.605688 9.487601 4.750103 6.026896 21 C 4.704632 8.680559 10.828153 6.063330 7.002822 22 C 6.079009 9.902666 11.619951 6.943941 7.899396 23 C 6.761545 10.171293 11.204515 6.743241 7.940709 24 C 6.293157 9.276844 9.915082 5.593317 7.094501 25 C 4.976176 7.963665 8.985182 4.463774 6.087880 26 C 5.265029 2.374410 3.622361 2.357746 2.979707 27 C 6.429369 3.622959 2.346723 2.644834 3.599332 28 C 7.599312 4.075523 1.344142 4.029162 4.600222 29 C 7.842072 3.614965 2.350916 4.942637 5.074387 30 C 6.922091 2.342438 3.607686 4.794647 4.653384 31 C 5.598626 1.355076 4.064869 3.684037 3.643673 32 H 8.062333 6.898533 6.642273 4.771607 3.124768 33 H 6.775261 3.358679 4.876647 4.247002 2.133567 34 H 4.135222 4.782937 5.735258 0.973779 3.224333 35 H 2.847758 2.274963 6.229205 3.356900 4.116464 36 H 2.454240 7.227128 10.619826 6.052369 6.863010 37 H 4.432344 8.686096 11.352149 6.566667 7.255265 38 H 6.777915 10.758373 12.660706 7.962557 8.741098 39 H 7.115900 9.720943 9.758553 5.779411 7.421340 40 H 4.915669 7.355832 7.989861 3.622301 5.604808 41 H 6.572219 4.511516 2.587570 2.245913 3.717938 42 H 8.876190 4.501294 2.595320 5.985907 6.036409 43 H 7.360738 2.554859 4.506132 5.764072 5.387330 44 H 4.137714 2.331573 6.141455 3.360065 2.075779 45 H 3.542583 3.865406 6.738404 2.712447 2.044566 46 H 4.207318 4.653012 5.516310 2.612547 5.166154 47 H 3.464299 4.387031 6.609036 3.936782 5.954402 48 H 4.610754 3.477044 4.913582 3.345617 5.238612 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.461082 6.421224 0.000000 9 N 9.120723 11.211988 7.634793 0.000000 10 C 1.319966 1.359454 5.746135 9.900534 0.000000 11 C 2.203666 1.320930 5.643137 11.277131 2.087688 12 C 2.436555 3.601590 3.343442 9.969407 3.473467 13 C 3.302032 4.373781 2.956374 9.978915 4.272700 14 C 4.628229 5.867329 2.475049 10.047974 5.724451 15 C 5.747132 6.876414 3.184617 10.388666 6.758929 16 C 4.749288 6.432363 1.302646 8.895359 6.008186 17 C 6.073453 8.067073 2.305011 7.770296 7.391741 18 C 5.267765 7.374637 1.379632 6.872346 6.573616 19 C 8.189977 10.338828 6.483133 1.169233 9.056129 20 C 5.629356 7.857706 2.463382 5.397655 6.857189 21 C 6.521199 8.774051 3.727233 4.840500 7.711533 22 C 7.226950 9.482162 4.871809 3.517548 8.310150 23 C 7.144435 9.356329 5.080171 2.605003 8.130950 24 C 6.337392 8.499491 4.247075 3.518949 7.320613 25 C 5.527666 7.710311 2.867554 4.842073 6.642457 26 C 4.001497 4.279484 4.422048 11.321601 4.597261 27 C 4.344566 4.332041 5.190031 11.497878 4.674094 28 C 5.408704 4.866066 6.541205 12.813037 5.489365 29 C 6.102114 5.329455 7.210533 13.896446 6.168947 30 C 5.863855 5.282991 6.682799 13.760192 6.110760 31 C 4.881949 4.777284 5.351692 12.537801 5.374018 32 H 2.099048 2.151112 6.377978 9.613436 1.080750 33 H 3.231787 2.148233 6.119927 12.216324 3.147346 34 H 3.250212 4.993812 1.934590 8.141165 4.368278 35 H 5.105363 6.104794 3.316454 10.941137 6.142227 36 H 6.945080 8.965726 3.347690 7.727822 8.252655 37 H 6.892569 9.102022 4.067194 5.643543 8.109630 38 H 8.049568 10.289501 5.829149 3.497741 9.103428 39 H 6.593472 8.639453 4.886916 3.500308 7.452377 40 H 5.132807 7.199455 2.523143 5.655329 6.217583 41 H 4.135179 4.404112 4.940804 10.697956 4.476339 42 H 7.038856 6.037261 8.285358 14.899289 6.977939 43 H 6.662331 5.963317 7.440947 14.668795 6.885067 44 H 3.260953 3.971252 4.037561 10.883705 4.124644 45 H 2.517520 4.194872 2.733532 9.121365 3.752227 46 H 5.641670 6.902001 3.005523 9.666461 6.636745 47 H 6.653747 7.874143 3.488400 10.588642 7.729366 48 H 6.076860 6.861625 4.187062 11.345596 6.940371 11 12 13 14 15 11 C 0.000000 12 C 2.523342 0.000000 13 C 3.343351 1.553610 0.000000 14 C 4.761090 2.549649 1.563924 0.000000 15 C 5.837707 3.921429 2.560046 1.535507 0.000000 16 C 5.441764 2.968019 2.521556 1.506449 2.487561 17 C 7.220960 4.776218 4.811698 3.917113 4.683586 18 C 6.663087 4.354499 4.257537 3.669407 4.361100 19 C 10.315528 8.889887 8.891245 8.911336 9.281362 20 C 7.362929 5.316737 5.262429 4.932149 5.497504 21 C 8.339038 6.342061 6.496306 6.139204 6.788317 22 C 9.206754 7.412413 7.557938 7.335647 7.904331 23 C 9.201490 7.601217 7.589395 7.529547 7.946184 24 C 8.326106 6.771961 6.567946 6.589529 6.883954 25 C 7.363045 5.585958 5.319519 5.229758 5.572710 26 C 3.218316 2.512277 1.526227 2.537986 3.003834 27 C 3.600060 3.567306 2.532861 3.628974 3.682158 28 C 4.234356 4.702181 3.806345 4.778916 4.685404 29 C 4.542321 5.063674 4.350693 5.133597 5.127067 30 C 4.240268 4.382956 3.849027 4.427691 4.660373 31 C 3.583003 3.107686 2.563062 3.125140 3.626313 32 H 3.131152 4.459873 5.201001 6.633366 7.613206 33 H 1.080502 2.856336 3.534123 4.814481 5.836229 34 H 4.356254 2.649730 1.924432 2.494247 3.084273 35 H 4.877962 2.750926 2.166517 1.092244 2.154856 36 H 8.146109 5.734749 5.870855 4.953732 5.683141 37 H 8.584787 6.495741 6.787746 6.305697 7.067145 38 H 10.039119 8.267717 8.516086 8.265690 8.884335 39 H 8.572595 7.231641 6.910518 7.064448 7.222283 40 H 6.822447 5.114420 4.612157 4.607036 4.795495 41 H 3.900895 3.806583 2.724621 3.870785 3.832801 42 H 5.366063 6.108214 5.433533 6.185375 6.095134 43 H 4.898276 5.065935 4.698263 5.102224 5.373660 44 H 2.737871 1.090472 2.189996 2.810326 4.228613 45 H 3.309939 1.090369 2.180618 2.759963 4.196958 46 H 6.016473 4.218947 2.780193 2.168966 1.091975 47 H 6.795745 4.716202 3.511127 2.172066 1.092418 48 H 5.800528 4.242678 2.824600 2.173868 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431566 0.000000 18 C 2.226651 1.365990 0.000000 19 C 7.735799 6.614541 5.703117 0.000000 20 C 3.596626 2.537706 1.474778 4.228423 0.000000 21 C 4.717770 3.034194 2.503668 3.719935 1.400112 22 C 5.973590 4.411343 3.775637 2.453723 2.420899 23 C 6.316950 5.203357 4.267355 1.435770 2.792652 24 C 5.537982 4.940002 3.764867 2.454339 2.420865 25 C 4.155111 3.757485 2.486887 3.720880 1.399666 26 C 3.866734 6.243908 5.750107 10.263139 6.751722 27 C 4.882575 7.242572 6.557854 10.505515 7.368127 28 C 6.138306 8.536150 7.911854 11.842050 8.749783 29 C 6.585567 8.991402 8.552825 12.885716 9.541867 30 C 5.873856 8.213311 7.955758 12.697768 9.081032 31 C 4.527378 6.847574 6.598340 11.453949 7.747884 32 H 6.802496 8.007488 7.101127 8.865094 7.175145 33 H 5.699453 7.614111 7.192138 11.223576 8.044152 34 H 2.460472 4.203486 3.183261 7.075441 3.778181 35 H 2.119915 4.266472 4.328752 9.791014 5.698874 36 H 3.490008 1.079742 2.208562 6.611828 2.939975 37 H 4.824279 2.751949 2.729234 4.584974 2.160938 38 H 6.860774 5.076811 4.649023 2.674681 3.403843 39 H 6.179200 5.876752 4.633548 2.675778 3.403876 40 H 3.776890 4.024220 2.686315 4.594393 2.150598 41 H 4.904666 7.145988 6.287238 9.748943 6.910686 42 H 7.650846 10.059199 9.630749 13.904767 10.613921 43 H 6.517104 8.771421 8.654379 13.588296 9.854600 44 H 3.359576 5.100407 4.953369 9.787655 6.059997 45 H 2.576989 3.930463 3.506834 8.028651 4.420686 46 H 2.772086 4.806777 4.205211 8.596470 5.106900 47 H 2.697546 4.499697 4.417359 9.471592 5.613243 48 H 3.440286 5.715873 5.413881 10.254563 6.541022 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407699 1.399502 0.000000 24 C 2.788497 2.425865 1.398917 0.000000 25 C 2.413847 2.788727 2.407837 1.386192 0.000000 26 C 8.010745 9.047412 9.001531 7.905308 6.702121 27 C 8.685756 9.588515 9.343735 8.134958 7.058448 28 C 10.068931 10.972006 10.704751 9.476074 8.423872 29 C 10.823273 11.825937 11.685717 10.512812 9.379291 30 C 10.297069 11.399989 11.422272 10.343628 9.120795 31 C 8.940199 10.067325 10.149481 9.121271 7.866152 32 H 7.940172 8.370163 8.084892 7.327577 6.841911 33 H 9.049040 10.004050 10.057260 9.164046 8.117930 34 H 5.099818 5.984984 5.821964 4.709229 3.527120 35 H 6.794067 8.062112 8.386180 7.534086 6.161508 36 H 2.940765 4.260724 5.272683 5.282313 4.282461 37 H 1.084450 2.133425 3.385713 3.872704 3.401471 38 H 2.147140 1.083889 2.156953 3.407503 3.872588 39 H 3.872475 3.407637 2.156401 1.083987 2.147778 40 H 3.395113 3.872261 3.390975 2.142669 1.083550 41 H 8.247125 9.035076 8.658329 7.396635 6.421804 42 H 11.901360 12.892975 12.724875 11.532413 10.420767 43 H 11.023363 12.178413 12.284232 11.252203 9.996762 44 H 7.002488 8.153367 8.469039 7.711870 6.487385 45 H 5.345146 6.431636 6.722643 6.016475 4.842268 46 H 6.464285 7.452093 7.324480 6.166165 4.934588 47 H 6.815982 7.974260 8.120108 7.150005 5.833846 48 H 7.845740 8.948554 8.942195 7.829689 6.547170 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385383 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381063 1.390394 0.000000 31 C 1.394832 2.378994 2.720761 2.393897 1.384246 32 H 5.569003 5.505232 6.288128 7.057187 7.108145 33 H 3.042734 3.526666 3.902022 3.891194 3.447326 34 H 3.197048 3.608765 4.993267 5.876857 5.635317 35 H 2.757550 4.039096 4.997723 5.054470 4.098506 36 H 7.297539 8.317755 9.606217 10.030977 9.208360 37 H 8.311034 9.126516 10.495116 11.134987 10.484536 38 H 10.020349 10.606282 11.990625 12.814325 12.342576 39 H 8.130696 8.175891 9.464278 10.594097 10.566573 40 H 5.894104 6.135423 7.479603 8.484460 8.317269 41 H 2.145781 1.081631 2.146200 3.402922 3.867553 42 H 3.907851 3.404513 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377688 2.162441 1.083413 44 H 2.749409 3.988954 4.923923 4.982504 4.054346 45 H 3.461283 4.470049 5.690784 6.121040 5.429548 46 H 3.331735 3.677418 4.770428 5.476453 5.249099 47 H 4.010796 4.742907 5.667244 5.991192 5.427599 48 H 2.669027 3.205373 3.956897 4.272046 3.877672 31 32 33 34 35 31 C 0.000000 32 H 6.412131 0.000000 33 H 2.987292 4.162027 0.000000 34 H 4.435299 5.003786 4.922431 0.000000 35 H 2.822937 7.125305 4.725554 3.495854 0.000000 36 H 7.845087 8.821012 8.544791 5.243485 5.211514 37 H 9.105767 8.405667 9.228692 5.632508 6.807525 38 H 10.995338 9.121441 10.840670 7.007034 8.929577 39 H 9.420476 7.367522 9.436786 4.992604 8.071328 40 H 7.120376 6.482139 7.537352 2.746725 5.621883 41 H 3.366898 5.162724 4.104770 3.168302 4.521656 42 H 3.386793 7.817686 4.653397 6.930134 6.061943 43 H 2.135447 7.901409 3.969407 6.556951 4.571170 44 H 2.817830 5.160118 2.703003 3.630805 2.565787 45 H 4.112319 4.600669 3.799652 2.536279 3.067857 46 H 4.259285 7.383431 6.171802 2.655974 3.061275 47 H 4.434481 8.582548 6.759666 3.898210 2.513934 48 H 3.078502 7.835440 5.638796 3.749803 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.332118 0.000000 38 H 4.725198 2.457825 0.000000 39 H 6.293352 4.956645 4.302229 0.000000 40 H 4.749413 4.297539 4.956130 2.472562 0.000000 41 H 8.221801 8.799348 10.075159 7.334850 5.453592 42 H 11.094852 12.218053 13.885859 11.573045 9.506391 43 H 9.717304 11.126993 13.089119 11.527753 9.235174 44 H 5.991189 7.010390 8.952569 8.232985 6.064433 45 H 4.836658 5.455312 7.246802 6.587811 4.545827 46 H 5.817376 6.900559 8.478539 6.388795 4.049197 47 H 5.391141 7.004291 8.906993 7.563182 5.166093 48 H 6.713271 8.126393 9.938756 8.091989 5.705836 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950549 2.519191 0.000000 44 H 4.471653 5.979354 4.534245 0.000000 45 H 4.539570 7.176182 6.085344 1.772346 0.000000 46 H 3.516798 6.436545 6.083846 4.762085 4.409169 47 H 4.911480 6.910928 6.008474 4.910397 4.851277 48 H 3.563155 5.173504 4.576299 4.425069 4.754845 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774330 1.771388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320327 0.0729949 0.0655012 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2507890224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.2083378312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000578 -0.000234 0.000353 Rot= 1.000000 0.000001 -0.000015 -0.000017 Ang= 0.00 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1282 223. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1364 733. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438301 A.U. after 11 cycles NFock= 11 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 0.000007712 0.000009877 0.000021914 2 9 0.000000726 0.000001979 0.000002199 3 9 -0.000002239 0.000000155 0.000000327 4 8 -0.000002886 -0.000002745 0.000003988 5 7 0.000008086 -0.000014352 -0.000013033 6 7 -0.000000355 0.000001715 0.000003883 7 7 -0.000000007 -0.000000590 0.000000900 8 7 0.000007333 0.000004728 0.000004214 9 7 -0.015242695 0.008882859 -0.013703442 10 6 0.000001190 -0.000000877 0.000000701 11 6 -0.000001185 0.000006428 0.000004722 12 6 0.000002997 0.000007895 0.000004866 13 6 -0.000001248 0.000015307 0.000002695 14 6 -0.000000711 0.000018281 0.000003715 15 6 0.000008702 -0.000002061 0.000003001 16 6 0.000008561 -0.000016960 0.000000073 17 6 -0.000015210 -0.000014524 -0.000004470 18 6 0.000014647 0.000009641 -0.000001749 19 6 0.014945639 -0.008713912 0.013433048 20 6 -0.000035205 0.000008885 -0.000028802 21 6 0.000041928 0.000000518 0.000072014 22 6 -0.000186215 0.000077414 0.000088240 23 6 0.000341627 -0.000201967 0.000309608 24 6 0.000046060 0.000004513 -0.000219742 25 6 0.000054713 -0.000058131 0.000015609 26 6 -0.000008559 -0.000014119 -0.000006120 27 6 0.000005226 0.000009959 0.000004162 28 6 0.000000784 0.000000821 -0.000000258 29 6 -0.000000946 0.000001103 0.000000598 30 6 0.000001158 0.000003021 0.000001421 31 6 -0.000002255 -0.000002480 -0.000000895 32 1 0.000001782 -0.000002136 -0.000000679 33 1 0.000002774 -0.000002574 -0.000001987 34 1 0.000001841 -0.000000767 -0.000006721 35 1 -0.000007389 -0.000009887 -0.000003359 36 1 -0.000002163 -0.000004228 0.000000336 37 1 0.000009230 -0.000004490 0.000005703 38 1 0.000001193 0.000000011 -0.000007258 39 1 -0.000008252 -0.000001881 -0.000000234 40 1 0.000006480 -0.000002685 0.000005147 41 1 -0.000000837 -0.000000577 -0.000000826 42 1 -0.000000459 0.000001527 0.000000661 43 1 -0.000000449 0.000001019 0.000000819 44 1 -0.000000006 0.000000403 0.000003235 45 1 0.000003437 -0.000000437 0.000000671 46 1 -0.000001714 0.000000756 -0.000000228 47 1 -0.000001602 0.000001518 -0.000000177 48 1 -0.000001238 0.000002052 0.000001508 ------------------------------------------------------------------- Cartesian Forces: Max 0.015242695 RMS 0.002607618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022338899 RMS 0.001385782 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312148 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24704 -0.00002 0.00000 -0.00004 -0.00004 3.24700 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65274 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84018 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55534 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46164 -0.00001 0.00000 -0.00002 -0.00002 2.46163 R14 2.60713 -0.00001 0.00000 -0.00002 -0.00002 2.60711 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 0.00000 0.00000 0.00001 0.00001 2.95540 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 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 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78693 -0.00003 0.00000 -0.00007 -0.00007 2.78686 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71224 R33 2.64583 0.00006 0.00000 0.00013 0.00013 2.64596 R34 2.64499 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61839 -0.00008 0.00000 -0.00017 -0.00017 2.61822 R36 2.04931 -0.00001 0.00000 -0.00001 -0.00001 2.04930 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64501 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64357 0.00016 0.00000 0.00035 0.00035 2.64392 R40 2.61952 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04761 0.00000 0.00000 -0.00001 -0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86188 0.00000 0.00000 0.00001 0.00001 1.86189 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11149 A5 2.25691 0.00000 0.00000 0.00000 0.00000 2.25691 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95814 -0.00001 0.00000 -0.00003 -0.00003 1.95812 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90187 0.00000 0.00000 0.00000 0.00000 1.90187 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91430 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92944 0.00000 0.00000 0.00001 0.00001 1.92945 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90788 0.00000 0.00000 0.00000 0.00000 1.90788 A26 1.92732 0.00000 0.00000 0.00000 0.00000 1.92731 A27 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A28 1.92697 0.00001 0.00000 0.00001 0.00001 1.92698 A29 1.88472 0.00000 0.00000 0.00000 0.00000 1.88471 A30 1.91492 0.00000 0.00000 -0.00001 -0.00001 1.91491 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88966 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14505 -0.00001 0.00000 -0.00001 -0.00001 2.14503 A41 2.15346 0.00000 0.00000 0.00001 0.00001 2.15347 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Converged? Maximum Force 0.022339 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032979 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-6.407193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993680 7.922756 6.673942 2 9 0 -2.011261 10.813290 2.838437 3 9 0 2.402112 9.473975 -0.007798 4 8 0 1.072448 8.392381 4.463436 5 7 0 1.121523 11.162826 5.087399 6 7 0 2.148680 10.897489 5.925893 7 7 0 2.715375 12.532855 4.470184 8 7 0 -0.510399 7.359497 6.486039 9 7 0 3.778829 4.297567 11.973240 10 6 0 3.075520 11.743644 5.516873 11 6 0 1.479936 12.132943 4.228075 12 6 0 -0.103351 10.394441 5.143534 13 6 0 -0.065096 9.168243 4.190286 14 6 0 -1.365492 8.318333 4.370546 15 6 0 -1.374509 7.103365 3.431635 16 6 0 -1.498357 7.857927 5.798749 17 6 0 -2.209652 7.232801 8.038346 18 6 0 -0.890463 7.007439 7.764697 19 6 0 2.999243 4.752264 11.272222 20 6 0 0.110706 6.431858 8.681882 21 6 0 -0.112433 6.392649 10.063613 22 6 0 0.828978 5.839769 10.916659 23 6 0 2.019280 5.322703 10.392319 24 6 0 2.258024 5.364602 9.014375 25 6 0 1.307180 5.916310 8.170099 26 6 0 0.058599 9.653374 2.748511 27 6 0 1.182664 9.327376 1.991840 28 6 0 1.305666 9.803208 0.696564 29 6 0 0.344107 10.604862 0.104068 30 6 0 -0.782999 10.936395 0.847648 31 6 0 -0.904248 10.459632 2.141530 32 1 0 4.043597 11.797830 5.994274 33 1 0 0.818223 12.511923 3.462573 34 1 0 0.912825 7.953524 5.317929 35 1 0 -2.220498 8.956043 4.135413 36 1 0 -2.758393 7.017763 8.943052 37 1 0 -1.019994 6.811891 10.483831 38 1 0 0.650747 5.814812 11.985494 39 1 0 3.181349 4.964668 8.611222 40 1 0 1.486148 5.945097 7.101824 41 1 0 1.957129 8.707743 2.423331 42 1 0 0.475285 10.959739 -0.910869 43 1 0 -1.567190 11.560351 0.435935 44 1 0 -0.942246 11.046200 4.897372 45 1 0 -0.211923 10.058906 6.175296 46 1 0 -0.493952 6.483056 3.611207 47 1 0 -2.269989 6.500486 3.599055 48 1 0 -1.367410 7.426199 2.388179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902186 0.000000 3 F 8.727342 5.419657 0.000000 4 O 4.651911 4.243900 4.788506 0.000000 5 N 5.472665 3.872253 5.518439 2.840265 0.000000 6 N 5.987694 5.181177 6.107316 3.093965 1.352231 7 N 7.661779 5.287777 5.432054 4.454523 2.190501 8 N 2.553283 5.242736 7.424531 2.768244 4.368601 9 N 9.332280 12.626339 13.123866 8.971575 10.080073 10 C 7.264515 5.823652 6.010563 4.043883 2.083243 11 C 6.612199 3.982592 5.085582 3.770045 1.344628 12 C 4.099436 3.021428 5.801795 2.419355 1.447026 13 C 4.036879 2.884655 4.878985 1.403773 2.488220 14 C 2.848352 2.998197 5.890691 2.440833 3.845812 15 C 3.715598 3.810628 5.631373 2.951911 5.044895 16 C 1.733827 4.214343 7.179224 2.945801 4.276933 17 C 1.718237 6.316512 9.541052 4.989669 5.937164 18 C 2.539897 6.325246 8.794120 4.082819 5.336971 19 C 8.192150 11.531258 12.242956 7.957546 9.103470 20 C 3.986454 7.605626 9.487653 4.750145 6.026949 21 C 4.704539 8.680483 10.828242 6.063402 7.002852 22 C 6.078832 9.902552 11.620068 6.944004 7.899417 23 C 6.761389 10.171182 11.204556 6.743224 7.940729 24 C 6.293026 9.276702 9.915005 5.593217 7.094517 25 C 4.976114 7.963610 8.985202 4.463785 6.087975 26 C 5.265021 2.374408 3.622359 2.357745 2.979707 27 C 6.429376 3.622958 2.346721 2.644834 3.599320 28 C 7.599310 4.075523 1.344141 4.029163 4.600207 29 C 7.842051 3.614966 2.350915 4.942636 5.074376 30 C 6.922053 2.342439 3.607685 4.794645 4.653382 31 C 5.598590 1.355076 4.064868 3.684033 3.643676 32 H 8.062345 6.898546 6.642262 4.771611 3.124767 33 H 6.775245 3.358703 4.876608 4.246997 2.133568 34 H 4.135275 4.782931 5.735252 0.973772 3.224333 35 H 2.847739 2.274927 6.229204 3.356905 4.116464 36 H 2.454228 7.227071 10.619863 6.052427 6.863042 37 H 4.432236 8.685958 11.352171 6.566690 7.255219 38 H 6.777748 10.758240 12.660798 7.962603 8.741086 39 H 7.115780 9.720835 9.758513 5.779343 7.421413 40 H 4.915596 7.355790 7.989913 3.622353 5.604958 41 H 6.572245 4.511515 2.587568 2.245917 3.717921 42 H 8.876166 4.501295 2.595320 5.985907 6.036397 43 H 7.360686 2.554861 4.506131 5.764069 5.387331 44 H 4.137690 2.331578 6.141442 3.360066 2.075778 45 H 3.542592 3.865403 6.738395 2.712448 2.044562 46 H 4.207341 4.652991 5.516337 2.612552 5.166154 47 H 3.464319 4.386999 6.609051 3.936789 5.954405 48 H 4.610758 3.477020 4.913592 3.345611 5.238603 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.461149 6.421286 0.000000 9 N 9.098723 11.191370 7.608040 0.000000 10 C 1.319966 1.359454 5.746203 9.880455 0.000000 11 C 2.203668 1.320929 5.643193 11.254582 2.087688 12 C 2.436552 3.601587 3.343486 9.944249 3.473464 13 C 3.302034 4.373782 2.956407 9.953574 4.272703 14 C 4.628235 5.867333 2.475048 10.021555 5.724458 15 C 5.747136 6.876416 3.184600 10.362839 6.758933 16 C 4.749314 6.432385 1.302637 8.868439 6.008212 17 C 6.073505 8.067109 2.305032 7.743443 7.391792 18 C 5.267835 7.374693 1.379624 6.845256 6.573688 19 C 8.189656 10.338563 6.482499 1.142774 9.055896 20 C 5.629447 7.857790 2.463333 5.370602 6.857294 21 C 6.521268 8.774113 3.727225 4.814350 7.711617 22 C 7.227025 9.482243 4.871744 3.492331 8.310258 23 C 7.144504 9.356416 5.080042 2.578028 8.131058 24 C 6.337469 8.499570 4.246910 3.493752 7.320724 25 C 5.527814 7.710451 2.867479 4.815939 6.642624 26 C 4.001502 4.279489 4.422074 11.296920 4.597268 27 C 4.344561 4.332030 5.190070 11.474641 4.674089 28 C 5.408697 4.866052 6.541241 12.790311 5.489358 29 C 6.102112 5.329450 7.210557 13.872871 6.168947 30 C 5.863858 5.282998 6.682811 13.735470 6.110768 31 C 4.881956 4.777296 5.351702 12.512585 5.374029 32 H 2.099047 2.151112 6.378049 9.595421 1.080750 33 H 3.231789 2.148232 6.119974 12.193125 3.147347 34 H 3.250214 4.993809 1.934662 8.116229 4.368277 35 H 5.105365 6.104793 3.316450 10.914434 6.142228 36 H 6.945134 8.965763 3.347711 7.701739 8.252708 37 H 6.892562 9.101997 4.067174 5.618619 8.109630 38 H 8.049607 10.289541 5.829092 3.476649 9.103496 39 H 6.593615 8.639605 4.886779 3.479249 7.452564 40 H 5.133025 7.199658 2.523077 5.630403 6.217823 41 H 4.135169 4.404093 4.940856 10.675627 4.476326 42 H 7.038852 6.037253 8.285382 14.876095 6.977936 43 H 6.662336 5.963329 7.440951 14.643681 6.885078 44 H 3.260950 3.971249 4.037590 10.858200 4.124640 45 H 2.517512 4.194865 2.733580 9.095895 3.752219 46 H 5.641675 6.902006 3.005508 9.641402 6.636752 47 H 6.653754 7.874147 3.488371 10.562577 7.729373 48 H 6.076855 6.861619 4.187049 11.320138 6.940367 11 12 13 14 15 11 C 0.000000 12 C 2.523341 0.000000 13 C 3.343351 1.553611 0.000000 14 C 4.761094 2.549655 1.563929 0.000000 15 C 5.837708 3.921432 2.560047 1.535507 0.000000 16 C 5.441784 2.968039 2.521571 1.506450 2.487555 17 C 7.220985 4.776234 4.811718 3.917110 4.683589 18 C 6.663129 4.354518 4.257549 3.669382 4.361070 19 C 10.315169 8.889379 8.890717 8.910717 9.280742 20 C 7.362986 5.316747 5.262428 4.932096 5.497443 21 C 8.339072 6.342050 6.496317 6.139172 6.788305 22 C 9.206788 7.412372 7.557923 7.335569 7.904278 23 C 9.201531 7.601174 7.589336 7.529425 7.946048 24 C 8.326135 6.771911 6.567831 6.589350 6.883718 25 C 7.363146 5.585996 5.319504 5.229674 5.572575 26 C 3.218318 2.512278 1.526226 2.537984 3.003831 27 C 3.600045 3.567301 2.532862 3.628982 3.682169 28 C 4.234336 4.702172 3.806345 4.778920 4.685414 29 C 4.542309 5.063666 4.350690 5.133593 5.127068 30 C 4.240270 4.382952 3.849022 4.427681 4.660364 31 C 3.583012 3.107686 2.563057 3.125127 3.626299 32 H 3.131152 4.459869 5.201005 6.633373 7.613212 33 H 1.080502 2.856336 3.534122 4.814481 5.836226 34 H 4.356253 2.649737 1.924435 2.494263 3.084278 35 H 4.877960 2.750929 2.166518 1.092244 2.154859 36 H 8.146134 5.734766 5.870877 4.953732 5.683148 37 H 8.584738 6.495666 6.787705 6.305632 7.067115 38 H 10.039117 8.267653 8.516055 8.265608 8.884286 39 H 8.572686 7.231635 6.910436 7.064288 7.222049 40 H 6.822603 5.114496 4.612167 4.606949 4.795335 41 H 3.900873 3.806578 2.724625 3.870801 3.832821 42 H 5.366048 6.108205 5.433530 6.185372 6.095137 43 H 4.898283 5.065931 4.698257 5.102208 5.373646 44 H 2.737871 1.090472 2.189996 2.810328 4.228615 45 H 3.309937 1.090369 2.180620 2.759971 4.196964 46 H 6.016476 4.218949 2.780194 2.168967 1.091975 47 H 6.795747 4.716208 3.511130 2.172068 1.092418 48 H 5.800521 4.242675 2.824594 2.173864 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431567 0.000000 18 C 2.226616 1.365991 0.000000 19 C 7.735144 6.613894 5.702486 0.000000 20 C 3.596556 2.537659 1.474741 4.227829 0.000000 21 C 4.717721 3.034121 2.503659 3.719425 1.400182 22 C 5.973479 4.411178 3.775551 2.453394 2.420891 23 C 6.316804 5.203223 4.267240 1.435255 2.792575 24 C 5.537808 4.939932 3.764781 2.454025 2.420859 25 C 4.155023 3.757474 2.486875 3.720383 1.399735 26 C 3.866741 6.243916 5.750114 10.262646 6.751723 27 C 4.882593 7.242602 6.557884 10.505098 7.368159 28 C 6.138319 8.536171 7.911878 11.841654 8.749813 29 C 6.585569 8.991399 8.552828 12.885275 9.541873 30 C 5.873849 8.213287 7.955741 12.697266 9.081012 31 C 4.527371 6.847551 6.598321 11.453419 7.747857 32 H 6.802523 8.007550 7.101211 8.864954 7.175272 33 H 5.699469 7.614123 7.192165 11.223180 8.044188 34 H 2.460514 4.203568 3.183332 7.074942 3.778233 35 H 2.119913 4.266447 4.328713 9.790377 5.698807 36 H 3.490015 1.079745 2.208571 6.611194 2.939936 37 H 4.824212 2.751881 2.729232 4.584527 2.161003 38 H 6.860669 5.076667 4.648958 2.674547 3.403857 39 H 6.179045 5.876692 4.633484 2.675668 3.403893 40 H 3.776797 4.024201 2.686308 4.593965 2.150664 41 H 4.904694 7.146042 6.287290 9.748573 6.910744 42 H 7.650848 10.059195 9.630752 13.904344 10.613929 43 H 6.517090 8.771380 8.654348 13.587769 9.854564 44 H 3.359587 5.100397 4.953365 9.787117 6.059981 45 H 2.577016 3.930490 3.506860 8.028118 4.420695 46 H 2.772082 4.806798 4.205197 8.595883 5.106856 47 H 2.697539 4.499693 4.417315 9.470933 5.613158 48 H 3.440280 5.715870 5.413852 10.253965 6.540966 21 22 23 24 25 21 C 0.000000 22 C 1.385503 0.000000 23 C 2.407703 1.399682 0.000000 24 C 2.788700 2.426240 1.399101 0.000000 25 C 2.414041 2.788929 2.407845 1.386105 0.000000 26 C 8.010761 9.047414 9.001487 7.905193 6.702105 27 C 8.685817 9.588581 9.343734 8.134861 7.058452 28 C 10.068988 10.972075 10.704758 9.475979 8.423877 29 C 10.823295 11.825960 11.685698 10.512705 9.379280 30 C 10.297053 11.399958 11.422217 10.343506 9.120767 31 C 8.940174 10.067278 10.149412 9.121145 7.866119 32 H 7.940283 8.370314 8.085044 7.327735 6.842111 33 H 9.049053 10.004057 10.057276 9.164045 8.118004 34 H 5.099902 5.985045 5.821933 4.709117 3.527128 35 H 6.794003 8.061995 8.386045 7.533915 6.161426 36 H 2.940668 4.260519 5.272548 5.282278 4.282468 37 H 1.084442 2.133321 3.385741 3.872899 3.401641 38 H 2.147083 1.083881 2.157142 3.407870 3.872783 39 H 3.872670 3.408004 2.156595 1.083979 2.147725 40 H 3.395284 3.872457 3.391011 2.142572 1.083544 41 H 8.247221 9.035188 8.658356 7.396552 6.421828 42 H 11.901385 12.893006 12.724863 11.532309 10.420758 43 H 11.023323 12.178352 12.284161 11.252075 9.996724 44 H 7.002440 8.153280 8.468972 7.711808 6.487405 45 H 5.345124 6.431572 6.722587 6.016436 4.842315 46 H 6.464308 7.452086 7.324359 6.165917 4.934447 47 H 6.815951 7.974175 8.119941 7.149743 5.833681 48 H 7.845730 8.948511 8.942070 7.829458 6.547044 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442890 2.786028 2.381063 1.390394 0.000000 31 C 1.394831 2.378994 2.720761 2.393896 1.384245 32 H 5.569011 5.505230 6.288125 7.057190 7.108154 33 H 3.042732 3.526644 3.901992 3.891173 3.447323 34 H 3.197045 3.608760 4.993262 5.876851 5.635313 35 H 2.757544 4.039098 4.997720 5.054459 4.098487 36 H 7.297548 8.317787 9.606239 10.030973 9.208334 37 H 8.310990 9.126515 10.495107 11.134940 10.484452 38 H 10.020331 10.606326 11.990670 12.814324 12.342522 39 H 8.130615 8.175828 9.464220 10.594027 10.566488 40 H 5.894111 6.135458 7.479636 8.484472 8.317260 41 H 2.145782 1.081631 2.146200 3.402923 3.867554 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377689 2.162441 1.083413 44 H 2.749410 3.988949 4.923913 4.982494 4.054341 45 H 3.461284 4.470046 5.690778 6.121033 5.429543 46 H 3.331736 3.677437 4.770448 5.476463 5.249098 47 H 4.010791 4.742917 5.667251 5.991188 5.427584 48 H 2.669016 3.205376 3.956901 4.272043 3.877660 31 32 33 34 35 31 C 0.000000 32 H 6.412143 0.000000 33 H 2.987300 4.162028 0.000000 34 H 4.435295 5.003785 4.922428 0.000000 35 H 2.822918 7.125308 4.725551 3.495870 0.000000 36 H 7.845062 8.821077 8.544801 5.243568 5.211492 37 H 9.105679 8.405693 9.228623 5.632554 6.807423 38 H 10.995271 9.121549 10.840642 7.007082 8.929454 39 H 9.420384 7.367767 9.436843 4.992518 8.071177 40 H 7.120361 6.482415 7.537472 2.746773 5.621799 41 H 3.366899 5.162715 4.104744 3.168298 4.521665 42 H 3.386792 7.817687 4.653373 6.930129 6.061931 43 H 2.135446 7.901422 3.969411 6.556946 4.571146 44 H 2.817830 5.160113 2.703007 3.630813 2.565787 45 H 4.112318 4.600660 3.799652 2.536291 3.067866 46 H 4.259278 7.383439 6.171801 2.655973 3.061277 47 H 4.434463 8.582558 6.759664 3.898224 2.513939 48 H 3.078485 7.835437 5.638786 3.749797 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.332041 0.000000 38 H 4.725016 2.457749 0.000000 39 H 6.293318 4.956832 4.302605 0.000000 40 H 4.749406 4.297680 4.956319 2.472494 0.000000 41 H 8.221857 8.799386 10.075249 7.334802 5.453654 42 H 11.094845 12.218007 13.885864 11.572980 9.506404 43 H 9.717258 11.126883 13.089033 11.527662 9.235153 44 H 5.991178 7.010274 8.952458 8.232967 6.064483 45 H 4.836686 5.455233 7.246719 6.587814 4.545913 46 H 5.817403 6.900567 8.478536 6.388544 4.049026 47 H 5.391142 7.004256 8.906919 7.562912 5.165890 48 H 6.713271 8.126356 9.938711 8.091762 5.705691 41 42 43 44 45 41 H 0.000000 42 H 4.287684 0.000000 43 H 4.950550 2.519191 0.000000 44 H 4.471648 5.979342 4.534240 0.000000 45 H 4.539567 7.176174 6.085339 1.772346 0.000000 46 H 3.516828 6.436557 6.083841 4.762086 4.409172 47 H 4.911500 6.910924 6.008452 4.910401 4.851289 48 H 3.563165 5.173504 4.576285 4.425067 4.754845 46 47 48 46 H 0.000000 47 H 1.776164 0.000000 48 H 1.774329 1.771388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321794 0.0730466 0.0655526 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1298515725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0873903184 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000511 0.000264 -0.000394 Rot= 1.000000 -0.000002 0.000016 0.000015 Ang= 0.00 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3668 3667. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1398 613. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390350 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001363 0.000034435 -0.000023728 2 9 0.000001289 0.000003503 0.000000019 3 9 0.000000804 -0.000000560 -0.000002010 4 8 0.000001693 0.000004289 -0.000006184 5 7 0.000010232 -0.000011977 -0.000013357 6 7 -0.000001267 0.000003169 0.000002119 7 7 0.000003459 0.000001030 0.000001038 8 7 -0.000005515 0.000020750 0.000002425 9 7 0.029604294 -0.017259071 0.026607131 10 6 0.000001359 -0.000000001 -0.000000229 11 6 -0.000002394 0.000003233 0.000006933 12 6 0.000000180 0.000004876 0.000005289 13 6 -0.000006067 0.000008921 0.000004407 14 6 0.000000044 0.000013558 0.000007379 15 6 0.000009948 0.000003625 0.000000121 16 6 -0.000028131 -0.000002844 -0.000012326 17 6 0.000013287 -0.000025895 -0.000009322 18 6 -0.000022694 0.000008448 0.000011591 19 6 -0.029026481 0.016918102 -0.026091356 20 6 0.000061323 -0.000038244 0.000052663 21 6 -0.000046544 0.000070401 -0.000131323 22 6 0.000361656 -0.000159686 -0.000173867 23 6 -0.000665396 0.000387415 -0.000604604 24 6 -0.000086903 -0.000005733 0.000424363 25 6 -0.000141083 0.000036534 -0.000041478 26 6 -0.000005999 -0.000013033 -0.000003694 27 6 0.000004478 0.000010944 0.000002996 28 6 -0.000002584 0.000001710 0.000001256 29 6 0.000000195 0.000000777 -0.000000036 30 6 0.000000206 0.000003337 0.000001630 31 6 -0.000002533 -0.000002610 -0.000000368 32 1 0.000001987 -0.000002059 -0.000000699 33 1 0.000002563 -0.000002774 -0.000001974 34 1 -0.000007969 -0.000008952 0.000007013 35 1 -0.000007000 -0.000010172 -0.000004660 36 1 0.000003711 -0.000005618 -0.000003339 37 1 -0.000016075 0.000010308 -0.000012372 38 1 0.000000337 -0.000002098 0.000012569 39 1 0.000010428 -0.000008902 -0.000004541 40 1 -0.000013722 0.000008240 -0.000012556 41 1 -0.000001416 -0.000000687 -0.000000035 42 1 -0.000000420 0.000001540 0.000000446 43 1 -0.000000480 0.000001096 0.000000687 44 1 0.000000135 0.000000632 0.000003269 45 1 0.000002562 -0.000002849 -0.000000535 46 1 -0.000001527 0.000000480 0.000000201 47 1 -0.000001773 0.000002196 0.000001097 48 1 -0.000000834 0.000000215 -0.000002048 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604294 RMS 0.005064269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043384677 RMS 0.002691337 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312140 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27644 R2 3.24700 0.00004 0.00000 0.00004 0.00004 3.24704 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65274 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84018 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55534 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46163 0.00002 0.00000 0.00002 0.00002 2.46165 R14 2.60711 0.00001 0.00000 0.00002 0.00002 2.60713 R15 2.15953 0.04338 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95540 -0.00001 0.00000 -0.00001 -0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 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 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78686 0.00006 0.00000 0.00007 0.00007 2.78693 R32 2.71224 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64596 -0.00012 0.00000 -0.00013 -0.00013 2.64583 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61822 0.00015 0.00000 0.00017 0.00017 2.61839 R36 2.04930 0.00001 0.00000 0.00002 0.00002 2.04931 R37 2.64501 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64392 -0.00030 0.00000 -0.00035 -0.00035 2.64357 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61952 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04760 0.00001 0.00000 0.00001 0.00001 2.04761 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86189 -0.00001 0.00000 -0.00001 -0.00001 1.86189 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11149 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25691 0.00000 0.00000 0.00000 0.00000 2.25691 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95812 0.00002 0.00000 0.00003 0.00003 1.95814 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90187 0.00000 0.00000 0.00000 0.00000 1.90187 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91430 A22 1.92945 -0.00001 0.00000 -0.00001 -0.00001 1.92944 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90788 0.00000 0.00000 0.00000 0.00000 1.90788 A26 1.92731 0.00001 0.00000 0.00001 0.00001 1.92732 A27 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A28 1.92698 -0.00001 0.00000 -0.00002 -0.00002 1.92696 A29 1.88471 0.00001 0.00000 0.00001 0.00001 1.88472 A30 1.91491 0.00001 0.00000 0.00001 0.00001 1.91492 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88966 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14503 0.00001 0.00000 0.00002 0.00002 2.14505 A41 2.15347 -0.00001 0.00000 -0.00001 -0.00001 2.15346 A42 1.92606 0.00002 0.00000 0.00002 0.00002 1.92608 A43 2.10996 0.00000 0.00000 -0.00001 -0.00001 2.10995 A44 2.24695 -0.00001 0.00000 -0.00001 -0.00001 2.24694 A45 1.99283 -0.00003 0.00000 -0.00003 -0.00003 1.99279 A46 2.08173 0.00001 0.00000 0.00001 0.00001 2.08174 A47 2.20858 0.00002 0.00000 0.00002 0.00002 2.20861 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11357 A49 2.09053 0.00005 0.00000 0.00005 0.00005 2.09059 A50 2.07913 -0.00009 0.00000 -0.00010 -0.00010 2.07902 A51 2.10653 -0.00001 0.00000 -0.00001 -0.00001 2.10651 A52 2.10010 -0.00001 0.00000 -0.00002 -0.00002 2.10009 A53 2.07640 0.00003 0.00000 0.00003 0.00003 2.07643 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08827 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09526 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09346 0.00003 0.00000 0.00003 0.00003 2.09349 A59 2.09786 -0.00007 0.00000 -0.00008 -0.00008 2.09778 A60 2.08835 0.00009 0.00000 0.00011 0.00011 2.08845 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10629 -0.00001 0.00000 -0.00001 -0.00001 2.10628 A64 2.08504 -0.00001 0.00000 -0.00001 -0.00001 2.08502 A65 2.09184 0.00002 0.00000 0.00003 0.00003 2.09187 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -1.09876 D33 3.07083 0.00000 0.00000 0.00000 0.00000 3.07083 D34 -1.08956 0.00000 0.00000 0.00000 0.00000 -1.08956 D35 1.02652 0.00000 0.00000 0.00000 0.00000 1.02652 D36 -1.11710 0.00000 0.00000 0.00000 0.00000 -1.11710 D37 1.00570 0.00000 0.00000 0.00000 0.00000 1.00570 D38 3.12178 0.00000 0.00000 0.00000 0.00000 3.12178 D39 -1.03990 0.00000 0.00000 0.00000 0.00000 -1.03990 D40 1.09200 0.00000 0.00000 0.00000 0.00000 1.09200 D41 -3.12831 0.00000 0.00000 0.00000 0.00000 -3.12831 D42 3.12959 0.00000 0.00000 0.00000 0.00000 3.12959 D43 -1.02170 0.00000 0.00000 0.00000 0.00000 -1.02169 D44 1.04118 0.00000 0.00000 0.00000 0.00000 1.04118 D45 1.02524 0.00000 0.00000 0.00000 0.00000 1.02524 D46 -3.12604 0.00000 0.00000 0.00000 0.00000 -3.12604 D47 -1.06317 0.00000 0.00000 0.00000 0.00000 -1.06317 D48 -0.02944 -0.00001 0.00000 -0.00001 -0.00001 -0.02945 D49 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13874 D50 2.04323 -0.00001 0.00000 -0.00001 -0.00001 2.04323 D51 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0.00000 0.00000 0.00000 -0.01447 D70 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13770 D71 3.10450 0.00000 0.00000 0.00000 0.00000 3.10450 D72 -0.02651 0.00000 0.00000 -0.00001 -0.00001 -0.02652 D73 2.83942 -0.00004 0.00000 -0.00004 -0.00004 2.83938 D74 -0.30031 -0.00003 0.00000 -0.00004 -0.00004 -0.30034 D75 -0.31324 -0.00003 0.00000 -0.00004 -0.00004 -0.31327 D76 2.83023 -0.00003 0.00000 -0.00004 -0.00004 2.83019 D77 3.13206 0.00000 0.00000 0.00000 0.00000 3.13206 D78 -0.02845 0.00000 0.00000 0.00000 0.00000 -0.02845 D79 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11129 0.00000 0.00000 0.00000 0.00000 3.11129 D81 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13562 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D84 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D85 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11581 0.00000 0.00000 0.00000 0.00000 -3.11581 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13860 -0.00001 0.00000 -0.00001 -0.00001 3.13859 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14107 0.00000 0.00000 0.00001 0.00001 3.14107 D94 0.00232 0.00000 0.00000 0.00000 0.00000 0.00233 D95 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D96 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13526 0.00000 0.00000 0.00000 0.00000 -3.13527 D99 3.13870 0.00000 0.00000 0.00000 0.00000 3.13871 D100 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D101 -3.10939 0.00000 0.00000 0.00000 0.00000 -3.10939 D102 0.02618 0.00000 0.00000 0.00000 0.00000 0.02619 D103 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D104 3.13721 0.00000 0.00000 0.00000 0.00000 3.13720 D105 -0.02283 0.00000 0.00000 0.00000 0.00000 -0.02283 D106 3.10820 0.00000 0.00000 0.00000 0.00000 3.10820 D107 -3.13308 0.00000 0.00000 0.00000 0.00000 -3.13307 D108 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00400 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D113 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14124 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13215 0.00000 0.00000 0.00000 0.00000 3.13214 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D124 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032972 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.066447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994255 7.923235 6.673323 2 9 0 -2.011333 10.813668 2.837829 3 9 0 2.402254 9.474052 -0.007935 4 8 0 1.072045 8.392542 4.463155 5 7 0 1.121259 11.162989 5.087110 6 7 0 2.148316 10.897587 5.925706 7 7 0 2.715264 12.532909 4.470046 8 7 0 -0.511007 7.359795 6.485595 9 7 0 3.796277 4.286907 11.989654 10 6 0 3.075254 11.743678 5.516773 11 6 0 1.479822 12.133078 4.227818 12 6 0 -0.103676 10.394689 5.143129 13 6 0 -0.065414 9.168485 4.189890 14 6 0 -1.365882 8.318665 4.370031 15 6 0 -1.374895 7.103694 3.431125 16 6 0 -1.498893 7.858288 5.798228 17 6 0 -2.210340 7.233231 8.037796 18 6 0 -0.891148 7.007770 7.764248 19 6 0 2.998678 4.752158 11.272380 20 6 0 0.109961 6.432122 8.681515 21 6 0 -0.113158 6.392960 10.063180 22 6 0 0.828290 5.839980 10.916268 23 6 0 2.018431 5.322845 10.392112 24 6 0 2.257143 5.364688 9.014348 25 6 0 1.306371 5.916459 8.169890 26 6 0 0.058458 9.653607 2.748127 27 6 0 1.182582 9.327535 1.991574 28 6 0 1.305754 9.803359 0.696311 29 6 0 0.344313 10.605077 0.103712 30 6 0 -0.782850 10.936686 0.847173 31 6 0 -0.904270 10.459931 2.141042 32 1 0 4.043287 11.797802 5.994270 33 1 0 0.818210 12.512098 3.462248 34 1 0 0.912296 7.953695 5.317637 35 1 0 -2.220827 8.956427 4.134816 36 1 0 -2.759149 7.018241 8.942468 37 1 0 -1.020693 6.812292 10.483386 38 1 0 0.650031 5.815078 11.985108 39 1 0 3.180461 4.964653 8.611255 40 1 0 1.485419 5.945170 7.101622 41 1 0 1.956959 8.707850 2.423148 42 1 0 0.475624 10.959945 -0.911210 43 1 0 -1.566955 11.560695 0.435375 44 1 0 -0.942502 11.046505 4.896884 45 1 0 -0.212372 10.059164 6.174881 46 1 0 -0.494393 6.483329 3.610779 47 1 0 -2.270429 6.500875 3.598471 48 1 0 -1.367682 7.426519 2.387666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902219 0.000000 3 F 8.727345 5.419658 0.000000 4 O 4.651869 4.243908 4.788504 0.000000 5 N 5.472616 3.872263 5.518419 2.840267 0.000000 6 N 5.987632 5.181188 6.107294 3.093972 1.352230 7 N 7.661732 5.287783 5.432025 4.454532 2.190503 8 N 2.553278 5.242749 7.424494 2.768191 4.368562 9 N 9.359358 12.652385 13.145034 8.995881 10.103531 10 C 7.264457 5.823661 6.010536 4.043893 2.083244 11 C 6.612158 3.982597 5.085558 3.770049 1.344627 12 C 4.099393 3.021441 5.801786 2.419355 1.447028 13 C 4.036854 2.884665 4.878985 1.403772 2.488221 14 C 2.848353 2.998214 5.890701 2.440823 3.845809 15 C 3.715618 3.810638 5.631393 2.951902 5.044893 16 C 1.733815 4.214360 7.179219 2.945772 4.276907 17 C 1.718259 6.316549 9.541022 4.989600 5.937094 18 C 2.539932 6.325289 8.794083 4.082761 5.336918 19 C 8.192820 11.531859 12.243264 7.958006 9.103902 20 C 3.986529 7.605689 9.487597 4.750096 6.026904 21 C 4.704635 8.680520 10.828102 6.063276 7.002730 22 C 6.079012 9.902636 11.619899 6.943894 7.899325 23 C 6.761542 10.171300 11.204501 6.743236 7.940734 24 C 6.293151 9.276888 9.915116 5.593363 7.094626 25 C 4.976168 7.963711 8.985225 4.463831 6.088011 26 C 5.265017 2.374410 3.622361 2.357746 2.979702 27 C 6.429370 3.622959 2.346723 2.644833 3.599305 28 C 7.599317 4.075523 1.344142 4.029161 4.600190 29 C 7.842072 3.614965 2.350916 4.942636 5.074364 30 C 6.922082 2.342438 3.607686 4.794646 4.653376 31 C 5.598610 1.355075 4.064870 3.684037 3.643676 32 H 8.062281 6.898555 6.642233 4.771623 3.124768 33 H 6.775216 3.358702 4.876586 4.246997 2.133567 34 H 4.135209 4.782939 5.735258 0.973779 3.224341 35 H 2.847752 2.274952 6.229222 3.356900 4.116469 36 H 2.454243 7.227110 10.619831 6.052355 6.862965 37 H 4.432350 8.686019 11.352064 6.566577 7.255089 38 H 6.777921 10.758321 12.660627 7.962487 8.740972 39 H 7.115891 9.721016 9.758624 5.779496 7.421542 40 H 4.915655 7.355915 7.989956 3.622432 5.605043 41 H 6.572224 4.511515 2.587570 2.245912 3.717902 42 H 8.876193 4.501294 2.595320 5.985907 6.036383 43 H 7.360726 2.554859 4.506132 5.764072 5.387328 44 H 4.137662 2.331592 6.141437 3.360066 2.075780 45 H 3.542529 3.865418 6.738386 2.712445 2.044565 46 H 4.207352 4.652998 5.516347 2.612540 5.166149 47 H 3.464354 4.387013 6.609078 3.936777 5.954401 48 H 4.610783 3.477026 4.913625 3.345612 5.238610 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.461103 6.421243 0.000000 9 N 9.120764 11.212031 7.634789 0.000000 10 C 1.319966 1.359454 5.746156 9.900581 0.000000 11 C 2.203666 1.320930 5.643154 11.277166 2.087688 12 C 2.436555 3.601590 3.343458 9.969430 3.473468 13 C 3.302037 4.373786 2.956379 9.978918 4.272708 14 C 4.628234 5.867334 2.475047 10.047966 5.724458 15 C 5.747136 6.876419 3.184600 10.388634 6.758935 16 C 4.749287 6.432362 1.302647 8.895355 6.008186 17 C 6.073410 8.067031 2.305012 7.770293 7.391697 18 C 5.267757 7.374628 1.379632 6.872344 6.573608 19 C 8.190015 10.338866 6.483129 1.169233 9.056171 20 C 5.629365 7.857714 2.463380 5.397653 6.857199 21 C 6.521090 8.773944 3.727220 4.840500 7.711418 22 C 7.226864 9.482075 4.871798 3.517548 8.310057 23 C 7.144467 9.356360 5.080167 2.605003 8.130985 24 C 6.337549 8.499644 4.247081 3.518948 7.320782 25 C 5.527828 7.710463 2.867565 4.842073 6.642625 26 C 4.001500 4.279487 4.422051 11.321598 4.597267 27 C 4.344548 4.332016 5.190035 11.497866 4.674076 28 C 5.408680 4.866030 6.541211 12.813023 5.489338 29 C 6.102098 5.329430 7.210538 13.896437 6.168929 30 C 5.863852 5.282987 6.682803 13.760191 6.110759 31 C 4.881957 4.777293 5.351695 12.537804 5.374028 32 H 2.099048 2.151112 6.378000 9.613490 1.080750 33 H 3.231787 2.148233 6.119940 12.216354 3.147346 34 H 3.250229 4.993826 1.934589 8.141160 4.368296 35 H 5.105370 6.104802 3.316456 10.941135 6.142235 36 H 6.945026 8.965674 3.347690 7.727816 8.252599 37 H 6.892366 9.101818 4.067170 5.643546 8.109414 38 H 8.049417 10.289344 5.829134 3.497741 9.103261 39 H 6.593725 8.639706 4.886929 3.500307 7.452655 40 H 5.133093 7.199723 2.523167 5.655330 6.217879 41 H 4.135152 4.404077 4.940808 10.697938 4.476311 42 H 7.038836 6.037229 8.285364 14.899278 6.977914 43 H 6.662333 5.963319 7.440951 14.668797 6.885070 44 H 3.260951 3.971252 4.037576 10.883730 4.124642 45 H 2.517516 4.194870 2.733554 9.121393 3.752223 46 H 5.641672 6.902004 3.005501 9.666420 6.636751 47 H 6.653751 7.874148 3.488380 10.588604 7.729372 48 H 6.076864 6.861631 4.187048 11.345564 6.940378 11 12 13 14 15 11 C 0.000000 12 C 2.523343 0.000000 13 C 3.343352 1.553610 0.000000 14 C 4.761092 2.549650 1.563925 0.000000 15 C 5.837707 3.921428 2.560044 1.535507 0.000000 16 C 5.441761 2.968016 2.521553 1.506449 2.487562 17 C 7.220923 4.776185 4.811683 3.917113 4.683606 18 C 6.663079 4.354492 4.257531 3.669405 4.361097 19 C 10.315559 8.889909 8.891247 8.911329 9.281333 20 C 7.362936 5.316743 5.262427 4.932146 5.497491 21 C 8.338944 6.341989 6.496257 6.139186 6.788319 22 C 9.206679 7.412359 7.557898 7.335632 7.904325 23 C 9.201516 7.601235 7.589396 7.529541 7.946158 24 C 8.326235 6.772054 6.567994 6.589535 6.883910 25 C 7.363177 5.586060 5.319575 5.229767 5.572666 26 C 3.218313 2.512275 1.526227 2.537988 3.003838 27 C 3.600028 3.567292 2.532861 3.628986 3.682182 28 C 4.234316 4.702165 3.806345 4.778930 4.685432 29 C 4.542292 5.063663 4.350692 5.133607 5.127089 30 C 4.240259 4.382953 3.849027 4.427696 4.660382 31 C 3.583008 3.107689 2.563062 3.125139 3.626311 32 H 3.131152 4.459873 5.201011 6.633374 7.613215 33 H 1.080502 2.856336 3.534119 4.814478 5.836224 34 H 4.356263 2.649736 1.924434 2.494245 3.084262 35 H 4.877967 2.750931 2.166519 1.092244 2.154856 36 H 8.146064 5.734711 5.870839 4.953734 5.683165 37 H 8.584607 6.495601 6.787658 6.305667 7.067161 38 H 10.038985 8.267623 8.516022 8.265668 8.884339 39 H 8.572806 7.231787 6.910600 7.064462 7.222223 40 H 6.822681 5.114600 4.612270 4.607059 4.795427 41 H 3.900856 3.806565 2.724621 3.870800 3.832830 42 H 5.366029 6.108202 5.433532 6.185387 6.095160 43 H 4.898274 5.065935 4.698263 5.102225 5.373664 44 H 2.737872 1.090472 2.189996 2.810326 4.228614 45 H 3.309939 1.090369 2.180618 2.759964 4.196958 46 H 6.016470 4.218944 2.780190 2.168966 1.091975 47 H 6.795746 4.716203 3.511126 2.172066 1.092418 48 H 5.800528 4.242678 2.824599 2.173867 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431566 0.000000 18 C 2.226650 1.365989 0.000000 19 C 7.735795 6.614539 5.703115 0.000000 20 C 3.596624 2.537705 1.474778 4.228421 0.000000 21 C 4.717760 3.034206 2.503667 3.719935 1.400112 22 C 5.973582 4.411351 3.775636 2.453723 2.420898 23 C 6.316947 5.203353 4.267352 1.435771 2.792651 24 C 5.537985 4.939991 3.764865 2.454338 2.420864 25 C 4.155116 3.757471 2.486885 3.720879 1.399666 26 C 3.866734 6.243898 5.750103 10.263137 6.751719 27 C 4.882582 7.242570 6.557853 10.505505 7.368123 28 C 6.138315 8.536151 7.911854 11.842038 8.749780 29 C 6.585574 8.991401 8.552824 12.885708 9.541865 30 C 5.873858 8.213304 7.955756 12.697767 9.081032 31 C 4.527376 6.847563 6.598336 11.453952 7.747883 32 H 6.802497 8.007443 7.101118 8.865143 7.175155 33 H 5.699449 7.614078 7.192130 11.223603 8.044158 34 H 2.460468 4.203473 3.183252 7.075436 3.778174 35 H 2.119915 4.266470 4.328751 9.791013 5.698874 36 H 3.490010 1.079743 2.208560 6.611822 2.939971 37 H 4.824261 2.751974 2.729232 4.584976 2.160937 38 H 6.860763 5.076825 4.649022 2.674682 3.403843 39 H 6.179207 5.876737 4.633546 2.675777 3.403876 40 H 3.776900 4.024197 2.686311 4.594394 2.150598 41 H 4.904675 7.145989 6.287237 9.748928 6.910680 42 H 7.650854 10.059200 9.630750 13.904758 10.613919 43 H 6.517104 8.771413 8.654376 13.588299 9.854600 44 H 3.359572 5.100372 4.953362 9.787679 6.060004 45 H 2.576986 3.930422 3.506826 8.028677 4.420695 46 H 2.772087 4.806798 4.205206 8.596431 5.106881 47 H 2.697548 4.499729 4.417359 9.471556 5.613228 48 H 3.440287 5.715891 5.413878 10.254533 6.541009 21 22 23 24 25 21 C 0.000000 22 C 1.385593 0.000000 23 C 2.407699 1.399502 0.000000 24 C 2.788498 2.425866 1.398918 0.000000 25 C 2.413848 2.788727 2.407837 1.386192 0.000000 26 C 8.010697 9.047371 9.001528 7.905350 6.702170 27 C 8.685706 9.588468 9.343727 8.134997 7.058495 28 C 10.068881 10.971958 10.704741 9.476111 8.423917 29 C 10.823226 11.825893 11.685711 10.512851 9.379336 30 C 10.297025 11.399950 11.422271 10.343668 9.120840 31 C 8.940156 10.067288 10.149483 9.121314 7.866199 32 H 7.940049 8.370060 8.084932 7.327764 6.842092 33 H 9.048956 10.003983 10.057281 9.164159 8.118045 34 H 5.099767 5.984941 5.821959 4.709272 3.527177 35 H 6.794051 8.062099 8.386179 7.534098 6.161522 36 H 2.940789 4.260740 5.272676 5.282291 4.282435 37 H 1.084450 2.133428 3.385714 3.872705 3.401471 38 H 2.147141 1.083889 2.156954 3.407503 3.872589 39 H 3.872476 3.407637 2.156401 1.083987 2.147778 40 H 3.395113 3.872262 3.390976 2.142671 1.083550 41 H 8.247072 9.035024 8.658316 7.396672 6.421852 42 H 11.901313 12.892931 12.724868 11.532451 10.420810 43 H 11.023322 12.178378 12.284233 11.252244 9.996806 44 H 7.002422 8.153318 8.469058 7.711957 6.487478 45 H 5.345069 6.431581 6.722666 6.016575 4.842380 46 H 6.464286 7.452084 7.324445 6.166106 4.934530 47 H 6.816005 7.974271 8.120077 7.149934 5.833773 48 H 7.845737 8.948545 8.942168 7.829650 6.547134 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385383 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381063 1.390394 0.000000 31 C 1.394832 2.378994 2.720761 2.393897 1.384246 32 H 5.569010 5.505217 6.288104 7.057171 7.108145 33 H 3.042723 3.526626 3.901971 3.891153 3.447308 34 H 3.197049 3.608765 4.993268 5.876857 5.635318 35 H 2.757555 4.039109 4.997738 5.054483 4.098512 36 H 7.297529 8.317752 9.606218 10.030976 9.208353 37 H 8.310949 9.126431 10.495031 11.134905 10.484456 38 H 10.020284 10.606210 11.990551 12.814255 12.342513 39 H 8.130773 8.175967 9.464351 10.594169 10.566646 40 H 5.894204 6.135527 7.479700 8.484551 8.317356 41 H 2.145781 1.081631 2.146200 3.402922 3.867553 42 H 3.907851 3.404513 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377688 2.162441 1.083413 44 H 2.749408 3.988943 4.923909 4.982494 4.054344 45 H 3.461281 4.470037 5.690771 6.121030 5.429546 46 H 3.331737 3.677441 4.770456 5.476473 5.249106 47 H 4.010800 4.742932 5.667276 5.991218 5.427610 48 H 2.669031 3.205401 3.956931 4.272073 3.877682 31 32 33 34 35 31 C 0.000000 32 H 6.412143 0.000000 33 H 2.987292 4.162027 0.000000 34 H 4.435300 5.003807 4.922434 0.000000 35 H 2.822939 7.125314 4.725557 3.495855 0.000000 36 H 7.845075 8.820952 8.544751 5.243470 5.211513 37 H 9.105687 8.405437 9.228528 5.632425 6.807494 38 H 10.995278 9.121256 10.840549 7.006970 8.929557 39 H 9.420550 7.367836 9.436971 4.992681 8.071350 40 H 7.120466 6.482454 7.537556 2.746861 5.621910 41 H 3.366898 5.162700 4.104727 3.168302 4.521670 42 H 3.386793 7.817664 4.653352 6.930134 6.061957 43 H 2.135447 7.901414 3.969400 6.556952 4.571173 44 H 2.817835 5.160115 2.703007 3.630810 2.565792 45 H 4.112322 4.600664 3.799653 2.536285 3.067863 46 H 4.259282 7.383440 6.171794 2.655959 3.061275 47 H 4.434480 8.582557 6.759663 3.898199 2.513933 48 H 3.078500 7.835450 5.638791 3.749793 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.332182 0.000000 38 H 4.725227 2.457829 0.000000 39 H 6.293322 4.956646 4.302230 0.000000 40 H 4.749375 4.297538 4.956131 2.472564 0.000000 41 H 8.221800 8.799261 10.075082 7.334927 5.453702 42 H 11.094853 12.217971 13.885788 11.573117 9.506479 43 H 9.717296 11.126916 13.089059 11.527825 9.235256 44 H 5.991149 7.010256 8.952481 8.233122 6.064593 45 H 4.836613 5.455161 7.246706 6.587964 4.546019 46 H 5.817401 6.900576 8.478541 6.388717 4.049106 47 H 5.391180 7.004347 8.907025 7.563081 5.165972 48 H 6.713293 8.126399 9.938753 8.091938 5.705783 41 42 43 44 45 41 H 0.000000 42 H 4.287683 0.000000 43 H 4.950549 2.519191 0.000000 44 H 4.471639 5.979342 4.534247 0.000000 45 H 4.539554 7.176171 6.085345 1.772346 0.000000 46 H 3.516829 6.436568 6.083849 4.762084 4.409166 47 H 4.911510 6.910957 6.008480 4.910399 4.851278 48 H 3.563187 5.173534 4.576304 4.425071 4.754846 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774329 1.771389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320328 0.0729948 0.0655014 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2511269051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.2086757095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000577 -0.000234 0.000354 Rot= 1.000000 0.000001 -0.000015 -0.000017 Ang= 0.00 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3636. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3052 2951. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3636. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 3148 1481. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438303 A.U. after 11 cycles NFock= 11 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 0.000007625 0.000009532 0.000021798 2 9 0.000000723 0.000001978 0.000002198 3 9 -0.000002236 0.000000161 0.000000329 4 8 -0.000002738 -0.000002520 0.000004067 5 7 0.000007840 -0.000013927 -0.000012633 6 7 -0.000000300 0.000001630 0.000003791 7 7 0.000000009 -0.000000620 0.000000870 8 7 0.000007263 0.000004481 0.000004119 9 7 -0.015242711 0.008883026 -0.013703380 10 6 0.000001202 -0.000000902 0.000000681 11 6 -0.000001083 0.000006238 0.000004550 12 6 0.000003034 0.000007679 0.000004737 13 6 -0.000001274 0.000014966 0.000002580 14 6 -0.000000781 0.000017869 0.000003663 15 6 0.000008593 -0.000002083 0.000003025 16 6 0.000008707 -0.000016277 0.000000312 17 6 -0.000015188 -0.000014497 -0.000004465 18 6 0.000014622 0.000009604 -0.000001736 19 6 0.014945636 -0.008714114 0.013432983 20 6 -0.000035161 0.000008958 -0.000028814 21 6 0.000041787 0.000000209 0.000071972 22 6 -0.000186211 0.000077439 0.000088244 23 6 0.000341644 -0.000201948 0.000309607 24 6 0.000045985 0.000004360 -0.000219760 25 6 0.000054816 -0.000057889 0.000015643 26 6 -0.000008383 -0.000013673 -0.000005953 27 6 0.000005108 0.000009743 0.000004081 28 6 0.000000757 0.000000773 -0.000000278 29 6 -0.000000933 0.000001127 0.000000608 30 6 0.000001103 0.000002924 0.000001381 31 6 -0.000002189 -0.000002371 -0.000000852 32 1 0.000001779 -0.000002130 -0.000000673 33 1 0.000002734 -0.000002491 -0.000001910 34 1 0.000001769 -0.000000882 -0.000006795 35 1 -0.000007274 -0.000009746 -0.000003407 36 1 -0.000002129 -0.000004037 0.000000401 37 1 0.000009260 -0.000004443 0.000005716 38 1 0.000001179 -0.000000019 -0.000007261 39 1 -0.000008193 -0.000001757 -0.000000220 40 1 0.000006507 -0.000002643 0.000005156 41 1 -0.000000845 -0.000000593 -0.000000832 42 1 -0.000000476 0.000001497 0.000000649 43 1 -0.000000432 0.000001049 0.000000833 44 1 0.000000007 0.000000402 0.000003196 45 1 0.000003412 -0.000000411 0.000000676 46 1 -0.000001719 0.000000752 -0.000000223 47 1 -0.000001607 0.000001523 -0.000000181 48 1 -0.000001237 0.000002053 0.000001509 ------------------------------------------------------------------- Cartesian Forces: Max 0.015242711 RMS 0.002607622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022338938 RMS 0.001385784 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312148 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24704 -0.00002 0.00000 -0.00004 -0.00004 3.24700 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65274 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84018 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55534 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46165 -0.00001 0.00000 -0.00002 -0.00002 2.46163 R14 2.60713 -0.00001 0.00000 -0.00002 -0.00002 2.60711 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 0.00000 0.00000 0.00001 0.00001 2.95540 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 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 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78693 -0.00003 0.00000 -0.00007 -0.00007 2.78686 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71224 R33 2.64583 0.00006 0.00000 0.00013 0.00013 2.64596 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61839 -0.00008 0.00000 -0.00017 -0.00017 2.61822 R36 2.04931 -0.00001 0.00000 -0.00001 -0.00001 2.04930 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64501 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64357 0.00016 0.00000 0.00035 0.00035 2.64392 R40 2.61952 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04761 0.00000 0.00000 -0.00001 -0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86189 0.00000 0.00000 0.00001 0.00001 1.86190 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11149 A5 2.25691 0.00000 0.00000 0.00000 0.00000 2.25691 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95814 -0.00001 0.00000 -0.00003 -0.00003 1.95812 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90187 0.00000 0.00000 0.00000 0.00000 1.90187 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91430 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92944 0.00000 0.00000 0.00001 0.00001 1.92944 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90788 0.00000 0.00000 0.00000 0.00000 1.90788 A26 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A27 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A28 1.92696 0.00001 0.00000 0.00001 0.00001 1.92698 A29 1.88472 0.00000 0.00000 0.00000 0.00000 1.88472 A30 1.91492 0.00000 0.00000 -0.00001 -0.00001 1.91491 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88966 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14505 -0.00001 0.00000 -0.00001 -0.00001 2.14504 A41 2.15346 0.00000 0.00000 0.00001 0.00001 2.15347 A42 1.92608 -0.00001 0.00000 -0.00002 -0.00002 1.92606 A43 2.10995 0.00000 0.00000 0.00001 0.00001 2.10996 A44 2.24694 0.00000 0.00000 0.00001 0.00001 2.24695 A45 1.99279 0.00002 0.00000 0.00004 0.00004 1.99283 A46 2.08174 -0.00001 0.00000 -0.00001 -0.00001 2.08173 A47 2.20861 -0.00001 0.00000 -0.00002 -0.00002 2.20858 A48 2.11357 -0.00002 0.00000 -0.00005 -0.00005 2.11352 A49 2.09059 -0.00002 0.00000 -0.00005 -0.00005 2.09053 A50 2.07902 0.00005 0.00000 0.00011 0.00011 2.07913 A51 2.10651 0.00001 0.00000 0.00001 0.00001 2.10653 A52 2.10009 0.00001 0.00000 0.00001 0.00001 2.10010 A53 2.07643 -0.00001 0.00000 -0.00003 -0.00003 2.07640 A54 2.08827 -0.00005 0.00000 -0.00011 -0.00011 2.08817 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09520 0.00002 0.00000 0.00006 0.00006 2.09526 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09349 -0.00002 0.00000 -0.00003 -0.00003 2.09345 A59 2.09778 0.00004 0.00000 0.00008 0.00008 2.09786 A60 2.08845 -0.00005 0.00000 -0.00011 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0.06836 D14 -1.58859 0.00000 0.00000 -0.00001 -0.00001 -1.58860 D15 2.55287 0.00000 0.00000 -0.00001 -0.00001 2.55286 D16 0.50864 0.00000 0.00000 -0.00001 -0.00001 0.50864 D17 1.47799 0.00000 0.00000 0.00000 0.00000 1.47799 D18 -0.66373 0.00000 0.00000 0.00000 0.00000 -0.66373 D19 -2.70796 0.00000 0.00000 0.00000 0.00000 -2.70795 D20 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D21 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D24 0.00464 0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D26 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D27 -3.13544 0.00000 0.00000 -0.00001 -0.00001 -3.13544 D28 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D29 -3.13640 0.00000 0.00000 -0.00001 -0.00001 -3.13640 D30 0.94554 0.00000 0.00000 0.00000 0.00000 0.94554 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09876 0.00000 0.00000 0.00000 0.00000 -1.09876 D33 3.07083 0.00000 0.00000 0.00000 0.00000 3.07083 D34 -1.08956 0.00000 0.00000 0.00001 0.00001 -1.08956 D35 1.02652 0.00000 0.00000 0.00000 0.00000 1.02652 D36 -1.11710 0.00000 0.00000 0.00000 0.00000 -1.11710 D37 1.00570 0.00000 0.00000 0.00001 0.00001 1.00570 D38 3.12178 0.00000 0.00000 0.00000 0.00000 3.12178 D39 -1.03990 0.00000 0.00000 0.00001 0.00001 -1.03990 D40 1.09200 0.00000 0.00000 0.00000 0.00000 1.09200 D41 -3.12831 0.00000 0.00000 0.00000 0.00000 -3.12831 D42 3.12959 0.00000 0.00000 0.00000 0.00000 3.12959 D43 -1.02169 0.00000 0.00000 0.00000 0.00000 -1.02169 D44 1.04118 0.00000 0.00000 0.00000 0.00000 1.04118 D45 1.02524 0.00000 0.00000 0.00000 0.00000 1.02524 D46 -3.12604 0.00000 0.00000 0.00000 0.00000 -3.12604 D47 -1.06317 0.00000 0.00000 0.00000 0.00000 -1.06317 D48 -0.02945 -0.00001 0.00000 -0.00002 -0.00002 -0.02947 D49 -3.13874 0.00000 0.00000 -0.00001 -0.00001 -3.13874 D50 2.04323 -0.00001 0.00000 -0.00002 -0.00002 2.04321 D51 -1.06606 0.00000 0.00000 -0.00001 -0.00001 -1.06607 D52 -2.13118 -0.00001 0.00000 -0.00002 -0.00002 -2.13120 D53 1.04272 0.00000 0.00000 -0.00001 -0.00001 1.04271 D54 1.00561 0.00000 0.00000 0.00000 0.00000 1.00562 D55 3.10246 0.00000 0.00000 0.00000 0.00000 3.10246 D56 -1.08955 0.00000 0.00000 0.00000 0.00000 -1.08954 D57 -1.13323 0.00000 0.00000 -0.00001 -0.00001 -1.13324 D58 0.96361 0.00000 0.00000 0.00000 0.00000 0.96361 D59 3.05479 0.00000 0.00000 0.00000 0.00000 3.05479 D60 3.08339 0.00000 0.00000 0.00000 0.00000 3.08339 D61 -1.10295 0.00000 0.00000 0.00000 0.00000 -1.10295 D62 0.98823 0.00000 0.00000 0.00000 0.00000 0.98823 D63 2.37273 -0.00002 0.00000 -0.00003 -0.00003 2.37270 D64 -0.78472 -0.00001 0.00000 -0.00002 -0.00002 -0.78474 D65 -1.76165 -0.00002 0.00000 -0.00003 -0.00003 -1.76169 D66 1.36408 -0.00001 0.00000 -0.00002 -0.00002 1.36406 D67 0.31289 -0.00002 0.00000 -0.00004 -0.00004 0.31286 D68 -2.84456 -0.00001 0.00000 -0.00003 -0.00003 -2.84458 D69 -0.01447 0.00000 0.00000 0.00000 0.00000 -0.01447 D70 3.13770 0.00000 0.00000 0.00001 0.00001 3.13771 D71 3.10450 0.00000 0.00000 -0.00001 -0.00001 3.10449 D72 -0.02652 0.00000 0.00000 0.00000 0.00000 -0.02652 D73 2.83938 -0.00003 0.00000 -0.00006 -0.00006 2.83932 D74 -0.30034 -0.00003 0.00000 -0.00006 -0.00006 -0.30041 D75 -0.31327 -0.00003 0.00000 -0.00007 -0.00007 -0.31334 D76 2.83019 -0.00003 0.00000 -0.00007 -0.00007 2.83012 D77 3.13206 0.00000 0.00000 0.00000 0.00000 3.13206 D78 -0.02845 0.00000 0.00000 0.00000 0.00000 -0.02845 D79 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11129 0.00000 0.00000 0.00000 0.00000 3.11128 D81 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D84 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D85 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11581 0.00000 0.00000 0.00000 0.00000 -3.11581 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13118 D93 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D94 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D95 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D96 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D99 3.13871 0.00000 0.00000 0.00000 0.00000 3.13870 D100 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D101 -3.10939 0.00000 0.00000 0.00001 0.00001 -3.10938 D102 0.02619 0.00000 0.00000 0.00001 0.00001 0.02619 D103 0.00163 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D105 -0.02283 0.00000 0.00000 -0.00001 -0.00001 -0.02284 D106 3.10820 0.00000 0.00000 -0.00001 -0.00001 3.10819 D107 -3.13307 0.00000 0.00000 0.00000 0.00000 -3.13307 D108 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13214 0.00000 0.00000 0.00000 0.00000 3.13214 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00850 D124 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 Item Value Threshold Converged? Maximum Force 0.022339 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032980 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-6.406994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993664 7.922796 6.673955 2 9 0 -2.011289 10.813235 2.838406 3 9 0 2.402173 9.474054 -0.007753 4 8 0 1.072450 8.392391 4.463447 5 7 0 1.121489 11.162839 5.087399 6 7 0 2.148639 10.897526 5.925909 7 7 0 2.715323 12.532895 4.470200 8 7 0 -0.510399 7.359472 6.486029 9 7 0 3.778825 4.297517 11.973214 10 6 0 3.075469 11.743696 5.516897 11 6 0 1.479895 12.132959 4.228075 12 6 0 -0.103376 10.394440 5.143529 13 6 0 -0.065101 9.168239 4.190285 14 6 0 -1.365488 8.318312 4.370539 15 6 0 -1.374478 7.103340 3.431634 16 6 0 -1.498355 7.857914 5.798744 17 6 0 -2.209637 7.232839 8.038360 18 6 0 -0.890456 7.007442 7.764697 19 6 0 2.999239 4.752223 11.272200 20 6 0 0.110710 6.431849 8.681876 21 6 0 -0.112359 6.392778 10.063622 22 6 0 0.829049 5.839886 10.916664 23 6 0 2.019277 5.322672 10.392303 24 6 0 2.257951 5.364433 9.014342 25 6 0 1.307110 5.916154 8.170071 26 6 0 0.058601 9.653369 2.748512 27 6 0 1.182691 9.327408 1.991861 28 6 0 1.305704 9.803251 0.696590 29 6 0 0.344135 10.604882 0.104079 30 6 0 -0.782995 10.936380 0.847640 31 6 0 -0.904256 10.459606 2.141517 32 1 0 4.043538 11.797903 5.994311 33 1 0 0.818187 12.511921 3.462560 34 1 0 0.912825 7.953526 5.317935 35 1 0 -2.220502 8.956008 4.135397 36 1 0 -2.758369 7.017818 8.943074 37 1 0 -1.019861 6.812137 10.483852 38 1 0 0.650875 5.815037 11.985511 39 1 0 3.181219 4.964382 8.611173 40 1 0 1.486022 5.944838 7.101784 41 1 0 1.957165 8.707796 2.423363 42 1 0 0.475324 10.959769 -0.910852 43 1 0 -1.567195 11.560317 0.435915 44 1 0 -0.942279 11.046187 4.897360 45 1 0 -0.211949 10.058907 6.175291 46 1 0 -0.493913 6.483046 3.611216 47 1 0 -2.269950 6.500448 3.599049 48 1 0 -1.367375 7.426169 2.388176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902156 0.000000 3 F 8.727353 5.419657 0.000000 4 O 4.651898 4.243900 4.788506 0.000000 5 N 5.472616 3.872272 5.518398 2.840264 0.000000 6 N 5.987644 5.181195 6.107282 3.093975 1.352231 7 N 7.661729 5.287801 5.432001 4.454531 2.190501 8 N 2.553284 5.242738 7.424537 2.768244 4.368619 9 N 9.332277 12.626350 13.123844 8.971570 10.080106 10 C 7.264465 5.823674 6.010521 4.043895 2.083243 11 C 6.612151 3.982615 5.085530 3.770047 1.344628 12 C 4.099390 3.021441 5.801775 2.419355 1.447026 13 C 4.036859 2.884655 4.878985 1.403773 2.488219 14 C 2.848354 2.998187 5.890709 2.440832 3.845812 15 C 3.715632 3.810612 5.631409 2.951906 5.044893 16 C 1.733827 4.214335 7.179237 2.945798 4.276929 17 C 1.718237 6.316494 9.541057 4.989656 5.937126 18 C 2.539896 6.325240 8.794121 4.082810 5.336963 19 C 8.192147 11.531268 12.242938 7.957541 9.103500 20 C 3.986453 7.605627 9.487649 4.750139 6.026957 21 C 4.704542 8.680445 10.828192 6.063349 7.002762 22 C 6.078834 9.902523 11.620017 6.943957 7.899347 23 C 6.761386 10.171190 11.204541 6.743218 7.940755 24 C 6.293019 9.276746 9.915038 5.593263 7.094641 25 C 4.976106 7.963656 8.985245 4.463841 6.088106 26 C 5.265009 2.374408 3.622359 2.357744 2.979702 27 C 6.429377 3.622958 2.346721 2.644834 3.599292 28 C 7.599315 4.075523 1.344141 4.029162 4.600176 29 C 7.842051 3.614966 2.350915 4.942635 5.074354 30 C 6.922045 2.342439 3.607685 4.794644 4.653375 31 C 5.598574 1.355076 4.064868 3.684033 3.643679 32 H 8.062294 6.898568 6.642223 4.771627 3.124767 33 H 6.775200 3.358725 4.876548 4.246993 2.133568 34 H 4.135262 4.782932 5.735252 0.973772 3.224341 35 H 2.847733 2.274917 6.229221 3.356906 4.116469 36 H 2.454231 7.227052 10.619869 6.052412 6.862997 37 H 4.432242 8.685882 11.352088 6.566601 7.255046 38 H 6.777753 10.758189 12.660720 7.962533 8.740962 39 H 7.115771 9.720908 9.758583 5.779428 7.421613 40 H 4.915581 7.355872 7.990007 3.622483 5.605191 41 H 6.572250 4.511515 2.587569 2.245916 3.717886 42 H 8.876170 4.501295 2.595320 5.985906 6.036371 43 H 7.360674 2.554861 4.506131 5.764069 5.387329 44 H 4.137638 2.331596 6.141425 3.360066 2.075779 45 H 3.542538 3.865415 6.738377 2.712447 2.044562 46 H 4.207375 4.652977 5.516374 2.612544 5.166149 47 H 3.464373 4.386982 6.609092 3.936784 5.954404 48 H 4.610787 3.477002 4.913634 3.345606 5.238601 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.461171 6.421305 0.000000 9 N 9.098765 11.191413 7.608036 0.000000 10 C 1.319966 1.359454 5.746224 9.880502 0.000000 11 C 2.203668 1.320929 5.643209 11.254617 2.087688 12 C 2.436552 3.601587 3.343502 9.944273 3.473464 13 C 3.302040 4.373787 2.956412 9.953576 4.272711 14 C 4.628240 5.867338 2.475046 10.021548 5.724464 15 C 5.747139 6.876421 3.184583 10.362807 6.758939 16 C 4.749313 6.432383 1.302637 8.868435 6.008212 17 C 6.073462 8.067068 2.305033 7.743440 7.391749 18 C 5.267826 7.374685 1.379623 6.845254 6.573680 19 C 8.189695 10.338602 6.482495 1.142774 9.055939 20 C 5.629457 7.857798 2.463332 5.370600 6.857304 21 C 6.521161 8.774008 3.727212 4.814351 7.711504 22 C 7.226941 9.482157 4.871733 3.492331 8.310166 23 C 7.144537 9.356447 5.080038 2.578029 8.131093 24 C 6.337624 8.499721 4.246917 3.493751 7.320892 25 C 5.527975 7.710602 2.867490 4.815938 6.642792 26 C 4.001505 4.279492 4.422077 11.296918 4.597273 27 C 4.344544 4.332005 5.190075 11.474630 4.674071 28 C 5.408674 4.866016 6.541246 12.790297 5.489331 29 C 6.102096 5.329425 7.210562 13.872863 6.168928 30 C 5.863855 5.282994 6.682815 13.735469 6.110766 31 C 4.881963 4.777305 5.351705 12.512588 5.374038 32 H 2.099047 2.151112 6.378072 9.595475 1.080750 33 H 3.231789 2.148232 6.119987 12.193155 3.147347 34 H 3.250231 4.993823 1.934661 8.116225 4.368295 35 H 5.105372 6.104800 3.316452 10.914433 6.142236 36 H 6.945081 8.965712 3.347711 7.701733 8.252653 37 H 6.892361 9.101796 4.067151 5.618621 8.109417 38 H 8.049458 10.289387 5.829077 3.476649 9.103331 39 H 6.593865 8.639856 4.886791 3.479248 7.452840 40 H 5.133309 7.199924 2.523101 5.630404 6.218116 41 H 4.135143 4.404058 4.940861 10.675610 4.476298 42 H 7.038832 6.037221 8.285387 14.876084 6.977912 43 H 6.662338 5.963331 7.440954 14.643684 6.885080 44 H 3.260948 3.971249 4.037605 10.858226 4.124638 45 H 2.517509 4.194863 2.733602 9.095922 3.752215 46 H 5.641677 6.902008 3.005486 9.641361 6.636757 47 H 6.653758 7.874152 3.488351 10.562539 7.729379 48 H 6.076859 6.861624 4.187034 11.320106 6.940374 11 12 13 14 15 11 C 0.000000 12 C 2.523342 0.000000 13 C 3.343352 1.553611 0.000000 14 C 4.761095 2.549655 1.563929 0.000000 15 C 5.837708 3.921431 2.560045 1.535507 0.000000 16 C 5.441781 2.968035 2.521569 1.506450 2.487556 17 C 7.220948 4.776201 4.811703 3.917110 4.683608 18 C 6.663121 4.354511 4.257543 3.669380 4.361068 19 C 10.315201 8.889401 8.890720 8.910711 9.280713 20 C 7.362993 5.316753 5.262426 4.932092 5.497429 21 C 8.338979 6.341979 6.496269 6.139154 6.788307 22 C 9.206714 7.412319 7.557884 7.335553 7.904272 23 C 9.201557 7.601192 7.589337 7.529418 7.946022 24 C 8.326263 6.772003 6.567879 6.589356 6.883674 25 C 7.363277 5.586097 5.319560 5.229683 5.572532 26 C 3.218315 2.512276 1.526226 2.537987 3.003835 27 C 3.600014 3.567287 2.532862 3.628994 3.682192 28 C 4.234297 4.702157 3.806344 4.778934 4.685442 29 C 4.542280 5.063655 4.350689 5.133604 5.127090 30 C 4.240261 4.382949 3.849022 4.427685 4.660373 31 C 3.583017 3.107689 2.563057 3.125126 3.626297 32 H 3.131152 4.459870 5.201015 6.633381 7.613221 33 H 1.080502 2.856337 3.534118 4.814479 5.836222 34 H 4.356262 2.649744 1.924438 2.494261 3.084267 35 H 4.877966 2.750934 2.166521 1.092244 2.154859 36 H 8.146089 5.734728 5.870861 4.953734 5.683172 37 H 8.584560 6.495528 6.787619 6.305602 7.067130 38 H 10.038985 8.267560 8.515993 8.265586 8.884289 39 H 8.572896 7.231780 6.910517 7.064302 7.221990 40 H 6.822835 5.114675 4.612279 4.606972 4.795267 41 H 3.900835 3.806560 2.724625 3.870816 3.832850 42 H 5.366015 6.108193 5.433529 6.185383 6.095162 43 H 4.898281 5.065931 4.698257 5.102210 5.373650 44 H 2.737872 1.090472 2.189996 2.810328 4.228616 45 H 3.309937 1.090369 2.180620 2.759973 4.196964 46 H 6.016473 4.218946 2.780191 2.168967 1.091975 47 H 6.795748 4.716209 3.511129 2.172068 1.092418 48 H 5.800521 4.242675 2.824592 2.173864 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431568 0.000000 18 C 2.226615 1.365991 0.000000 19 C 7.735140 6.613892 5.702484 0.000000 20 C 3.596554 2.537658 1.474740 4.227827 0.000000 21 C 4.717711 3.034133 2.503658 3.719425 1.400182 22 C 5.973471 4.411186 3.775550 2.453394 2.420890 23 C 6.316801 5.203220 4.267237 1.435255 2.792573 24 C 5.537811 4.939921 3.764779 2.454024 2.420858 25 C 4.155028 3.757461 2.486873 3.720382 1.399735 26 C 3.866741 6.243906 5.750109 10.262644 6.751720 27 C 4.882600 7.242601 6.557882 10.505088 7.368155 28 C 6.138327 8.536172 7.911878 11.841642 8.749810 29 C 6.585576 8.991398 8.552827 12.885268 9.541871 30 C 5.873851 8.213281 7.955739 12.697265 9.081011 31 C 4.527368 6.847540 6.598316 11.453422 7.747857 32 H 6.802524 8.007505 7.101203 8.865003 7.175283 33 H 5.699465 7.614090 7.192157 11.223207 8.044194 34 H 2.460510 4.203555 3.183323 7.074938 3.778226 35 H 2.119913 4.266445 4.328712 9.790376 5.698807 36 H 3.490016 1.079745 2.208570 6.611188 2.939932 37 H 4.824193 2.751906 2.729229 4.584529 2.161002 38 H 6.860658 5.076681 4.648957 2.674547 3.403856 39 H 6.179053 5.876677 4.633482 2.675667 3.403892 40 H 3.776808 4.024179 2.686304 4.593966 2.150664 41 H 4.904703 7.146043 6.287289 9.748558 6.910739 42 H 7.650855 10.059196 9.630753 13.904335 10.613927 43 H 6.517090 8.771372 8.654345 13.587772 9.854564 44 H 3.359583 5.100362 4.953359 9.787141 6.059988 45 H 2.577013 3.930450 3.506853 8.028145 4.420704 46 H 2.772083 4.806819 4.205193 8.595844 5.106837 47 H 2.697541 4.499724 4.417315 9.470897 5.613143 48 H 3.440281 5.715887 5.413849 10.253935 6.540953 21 22 23 24 25 21 C 0.000000 22 C 1.385503 0.000000 23 C 2.407703 1.399682 0.000000 24 C 2.788701 2.426241 1.399102 0.000000 25 C 2.414042 2.788930 2.407845 1.386105 0.000000 26 C 8.010714 9.047373 9.001485 7.905235 6.702153 27 C 8.685767 9.588534 9.343726 8.134900 7.058500 28 C 10.068939 10.972027 10.704748 9.476016 8.423921 29 C 10.823249 11.825917 11.685692 10.512744 9.379324 30 C 10.297010 11.399920 11.422217 10.343547 9.120812 31 C 8.940131 10.067242 10.149414 9.121187 7.866165 32 H 7.940161 8.370213 8.085084 7.327922 6.842291 33 H 9.048970 10.003991 10.057299 9.164157 8.118118 34 H 5.099852 5.985003 5.821928 4.709160 3.527184 35 H 6.793988 8.061983 8.386044 7.533927 6.161441 36 H 2.940693 4.260534 5.272542 5.282256 4.282443 37 H 1.084443 2.133324 3.385743 3.872901 3.401642 38 H 2.147083 1.083881 2.157142 3.407871 3.872784 39 H 3.872671 3.408005 2.156595 1.083979 2.147725 40 H 3.395285 3.872459 3.391012 2.142573 1.083545 41 H 8.247169 9.035137 8.658344 7.396590 6.421875 42 H 11.901339 12.892962 12.724856 11.532346 10.420801 43 H 11.023283 12.178317 12.284163 11.252116 9.996768 44 H 7.002374 8.153232 8.468992 7.711895 6.487497 45 H 5.345048 6.431519 6.722610 6.016535 4.842426 46 H 6.464308 7.452077 7.324324 6.165859 4.934390 47 H 6.815974 7.974185 8.119909 7.149672 5.833609 48 H 7.845727 8.948501 8.942044 7.829419 6.547008 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442890 2.786028 2.381063 1.390394 0.000000 31 C 1.394831 2.378995 2.720761 2.393896 1.384245 32 H 5.569018 5.505215 6.288101 7.057174 7.108154 33 H 3.042721 3.526605 3.901943 3.891133 3.447306 34 H 3.197046 3.608760 4.993262 5.876852 5.635314 35 H 2.757549 4.039110 4.997735 5.054471 4.098493 36 H 7.297538 8.317784 9.606240 10.030972 9.208327 37 H 8.310907 9.126431 10.495024 11.134859 10.484372 38 H 10.020267 10.606254 11.990597 12.814255 12.342460 39 H 8.130691 8.175904 9.464293 10.594099 10.566560 40 H 5.894210 6.135561 7.479731 8.484562 8.317346 41 H 2.145781 1.081631 2.146200 3.402923 3.867554 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377689 2.162441 1.083413 44 H 2.749409 3.988938 4.923900 4.982485 4.054339 45 H 3.461283 4.470034 5.690765 6.121024 5.429541 46 H 3.331738 3.677459 4.770475 5.476483 5.249105 47 H 4.010795 4.742941 5.667282 5.991213 5.427594 48 H 2.669020 3.205403 3.956935 4.272070 3.877671 31 32 33 34 35 31 C 0.000000 32 H 6.412154 0.000000 33 H 2.987300 4.162028 0.000000 34 H 4.435296 5.003806 4.922431 0.000000 35 H 2.822919 7.125316 4.725554 3.495870 0.000000 36 H 7.845051 8.821018 8.544762 5.243554 5.211491 37 H 9.105600 8.405466 9.228461 5.632472 6.807393 38 H 10.995211 9.121367 10.840523 7.007020 8.929434 39 H 9.420458 7.368078 9.437027 4.992595 8.071198 40 H 7.120450 6.482727 7.537674 2.746907 5.621825 41 H 3.366899 5.162691 4.104701 3.168298 4.521678 42 H 3.386792 7.817666 4.653328 6.930129 6.061944 43 H 2.135446 7.901426 3.969405 6.556947 4.571149 44 H 2.817835 5.160111 2.703010 3.630818 2.565793 45 H 4.112321 4.600656 3.799654 2.536297 3.067873 46 H 4.259275 7.383448 6.171793 2.655958 3.061277 47 H 4.434462 8.582566 6.759661 3.898213 2.513938 48 H 3.078483 7.835448 5.638781 3.749787 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.332104 0.000000 38 H 4.725045 2.457753 0.000000 39 H 6.293287 4.956834 4.302605 0.000000 40 H 4.749368 4.297679 4.956320 2.472497 0.000000 41 H 8.221856 8.799300 10.075173 7.334878 5.453763 42 H 11.094846 12.217926 13.885794 11.573050 9.506491 43 H 9.717250 11.126807 13.088974 11.527733 9.235234 44 H 5.991139 7.010141 8.952371 8.233103 6.064642 45 H 4.836641 5.455083 7.246624 6.587966 4.546103 46 H 5.817427 6.900583 8.478537 6.388466 4.048935 47 H 5.391180 7.004311 8.906949 7.562812 5.165770 48 H 6.713293 8.126362 9.938708 8.091711 5.705639 41 42 43 44 45 41 H 0.000000 42 H 4.287684 0.000000 43 H 4.950550 2.519191 0.000000 44 H 4.471634 5.979331 4.534241 0.000000 45 H 4.539551 7.176164 6.085340 1.772346 0.000000 46 H 3.516858 6.436580 6.083844 4.762085 4.409169 47 H 4.911530 6.910954 6.008457 4.910403 4.851290 48 H 3.563197 5.173534 4.576290 4.425069 4.754846 46 47 48 46 H 0.000000 47 H 1.776164 0.000000 48 H 1.774329 1.771388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321795 0.0730465 0.0655528 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1301650369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0877037788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000512 0.000263 -0.000394 Rot= 1.000000 -0.000002 0.000016 0.000015 Ang= 0.00 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3516 703. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 3040 2470. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390352 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001448 0.000034098 -0.000023840 2 9 0.000001285 0.000003501 0.000000018 3 9 0.000000808 -0.000000554 -0.000002008 4 8 0.000001836 0.000004506 -0.000006107 5 7 0.000009991 -0.000011561 -0.000012966 6 7 -0.000001214 0.000003086 0.000002030 7 7 0.000003475 0.000001001 0.000001009 8 7 -0.000005583 0.000020513 0.000002331 9 7 0.029604244 -0.017259362 0.026606944 10 6 0.000001370 -0.000000025 -0.000000249 11 6 -0.000002294 0.000003047 0.000006764 12 6 0.000000215 0.000004665 0.000005161 13 6 -0.000006091 0.000008588 0.000004295 14 6 -0.000000022 0.000013157 0.000007326 15 6 0.000009839 0.000003604 0.000000143 16 6 -0.000027987 -0.000002187 -0.000012096 17 6 0.000013307 -0.000025862 -0.000009315 18 6 -0.000022713 0.000008405 0.000011605 19 6 -0.029026453 0.016918349 -0.026091180 20 6 0.000061362 -0.000038168 0.000052649 21 6 -0.000046689 0.000070083 -0.000131363 22 6 0.000361623 -0.000159728 -0.000173875 23 6 -0.000665374 0.000387441 -0.000604592 24 6 -0.000086943 -0.000005813 0.000424349 25 6 -0.000140971 0.000036790 -0.000041442 26 6 -0.000005825 -0.000012595 -0.000003530 27 6 0.000004359 0.000010728 0.000002915 28 6 -0.000002610 0.000001665 0.000001237 29 6 0.000000207 0.000000800 -0.000000026 30 6 0.000000152 0.000003244 0.000001592 31 6 -0.000002468 -0.000002503 -0.000000325 32 1 0.000001985 -0.000002053 -0.000000694 33 1 0.000002524 -0.000002692 -0.000001898 34 1 -0.000008037 -0.000009061 0.000006942 35 1 -0.000006887 -0.000010032 -0.000004704 36 1 0.000003743 -0.000005432 -0.000003275 37 1 -0.000016045 0.000010354 -0.000012361 38 1 0.000000324 -0.000002125 0.000012566 39 1 0.000010484 -0.000008784 -0.000004529 40 1 -0.000013697 0.000008279 -0.000012549 41 1 -0.000001424 -0.000000701 -0.000000041 42 1 -0.000000436 0.000001512 0.000000434 43 1 -0.000000463 0.000001126 0.000000700 44 1 0.000000148 0.000000631 0.000003232 45 1 0.000002538 -0.000002823 -0.000000530 46 1 -0.000001532 0.000000475 0.000000206 47 1 -0.000001778 0.000002201 0.000001093 48 1 -0.000000833 0.000000216 -0.000002048 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604244 RMS 0.005064266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043384644 RMS 0.002691335 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312140 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27644 R2 3.24700 0.00004 0.00000 0.00004 0.00004 3.24704 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65274 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84018 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55534 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46163 0.00002 0.00000 0.00002 0.00002 2.46165 R14 2.60711 0.00001 0.00000 0.00002 0.00002 2.60712 R15 2.15953 0.04338 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95540 -0.00001 0.00000 -0.00001 -0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 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 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78686 0.00006 0.00000 0.00007 0.00007 2.78693 R32 2.71224 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64596 -0.00012 0.00000 -0.00013 -0.00013 2.64583 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61822 0.00015 0.00000 0.00017 0.00017 2.61839 R36 2.04930 0.00001 0.00000 0.00002 0.00002 2.04931 R37 2.64501 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64392 -0.00030 0.00000 -0.00035 -0.00035 2.64357 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61952 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04760 0.00001 0.00000 0.00001 0.00001 2.04761 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86190 -0.00001 0.00000 -0.00001 -0.00001 1.86189 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11149 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25691 0.00000 0.00000 0.00000 0.00000 2.25691 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95812 0.00002 0.00000 0.00003 0.00003 1.95814 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90187 0.00000 0.00000 0.00000 0.00000 1.90187 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91430 A22 1.92944 -0.00001 0.00000 -0.00001 -0.00001 1.92944 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91529 A25 1.90788 0.00000 0.00000 0.00000 0.00000 1.90788 A26 1.92732 0.00001 0.00000 0.00001 0.00001 1.92732 A27 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A28 1.92698 -0.00001 0.00000 -0.00002 -0.00002 1.92696 A29 1.88472 0.00001 0.00000 0.00001 0.00001 1.88472 A30 1.91491 0.00001 0.00000 0.00001 0.00001 1.91492 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88966 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14504 0.00001 0.00000 0.00002 0.00002 2.14505 A41 2.15347 -0.00001 0.00000 -0.00001 -0.00001 2.15345 A42 1.92606 0.00002 0.00000 0.00002 0.00002 1.92608 A43 2.10996 0.00000 0.00000 -0.00001 -0.00001 2.10996 A44 2.24695 -0.00001 0.00000 -0.00001 -0.00001 2.24693 A45 1.99283 -0.00003 0.00000 -0.00003 -0.00003 1.99279 A46 2.08173 0.00001 0.00000 0.00001 0.00001 2.08174 A47 2.20858 0.00002 0.00000 0.00002 0.00002 2.20860 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11357 A49 2.09053 0.00005 0.00000 0.00005 0.00005 2.09058 A50 2.07913 -0.00009 0.00000 -0.00010 -0.00010 2.07903 A51 2.10653 -0.00001 0.00000 -0.00001 -0.00001 2.10651 A52 2.10010 -0.00001 0.00000 -0.00002 -0.00002 2.10009 A53 2.07640 0.00003 0.00000 0.00003 0.00003 2.07643 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08827 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09526 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09345 0.00003 0.00000 0.00003 0.00003 2.09349 A59 2.09786 -0.00007 0.00000 -0.00008 -0.00008 2.09778 A60 2.08835 0.00009 0.00000 0.00011 0.00011 2.08845 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10629 -0.00001 0.00000 -0.00001 -0.00001 2.10627 A64 2.08504 -0.00001 0.00000 -0.00001 -0.00001 2.08502 A65 2.09184 0.00002 0.00000 0.00003 0.00003 2.09187 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14104 0.00002 0.00000 0.00002 0.00002 3.14106 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14234 D1 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D2 3.12737 0.00000 0.00000 0.00001 0.00001 3.12737 D3 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D4 -3.11304 0.00000 0.00000 0.00000 0.00000 -3.11304 D5 1.25118 0.00000 0.00000 0.00000 0.00000 1.25119 D6 -0.86311 0.00001 0.00000 0.00001 0.00001 -0.86310 D7 -2.96348 0.00000 0.00000 0.00000 0.00000 -2.96348 D8 0.00548 0.00000 0.00000 0.00000 0.00000 0.00548 D9 3.08549 0.00000 0.00000 0.00000 0.00000 3.08550 D10 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00669 D11 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D12 -3.08005 0.00000 0.00000 0.00000 0.00000 -3.08005 D13 0.06836 0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00000 -1.09876 D33 3.07083 0.00000 0.00000 0.00000 0.00000 3.07083 D34 -1.08956 0.00000 0.00000 0.00000 0.00000 -1.08956 D35 1.02652 0.00000 0.00000 0.00000 0.00000 1.02653 D36 -1.11710 0.00000 0.00000 0.00000 0.00000 -1.11709 D37 1.00570 0.00000 0.00000 0.00000 0.00000 1.00570 D38 3.12178 0.00000 0.00000 0.00000 0.00000 3.12179 D39 -1.03990 0.00000 0.00000 0.00000 0.00000 -1.03990 D40 1.09200 0.00000 0.00000 0.00000 0.00000 1.09200 D41 -3.12831 0.00000 0.00000 0.00000 0.00000 -3.12831 D42 3.12959 0.00000 0.00000 0.00000 0.00000 3.12959 D43 -1.02169 0.00000 0.00000 0.00000 0.00000 -1.02169 D44 1.04118 0.00000 0.00000 0.00000 0.00000 1.04118 D45 1.02524 0.00000 0.00000 0.00000 0.00000 1.02524 D46 -3.12604 0.00000 0.00000 0.00000 0.00000 -3.12604 D47 -1.06317 0.00000 0.00000 0.00000 0.00000 -1.06317 D48 -0.02947 -0.00001 0.00000 -0.00001 -0.00001 -0.02948 D49 -3.13874 0.00000 0.00000 0.00000 0.00000 -3.13875 D50 2.04321 -0.00001 0.00000 -0.00001 -0.00001 2.04320 D51 -1.06607 0.00000 0.00000 0.00000 0.00000 -1.06607 D52 -2.13120 -0.00001 0.00000 -0.00001 -0.00001 -2.13121 D53 1.04271 0.00000 0.00000 0.00000 0.00000 1.04271 D54 1.00562 0.00000 0.00000 -0.00001 -0.00001 1.00561 D55 3.10246 -0.00001 0.00000 -0.00001 -0.00001 3.10246 D56 -1.08954 -0.00001 0.00000 -0.00001 -0.00001 -1.08955 D57 -1.13324 0.00001 0.00000 0.00001 0.00001 -1.13323 D58 0.96361 0.00001 0.00000 0.00001 0.00001 0.96361 D59 3.05479 0.00001 0.00000 0.00001 0.00001 3.05479 D60 3.08339 0.00000 0.00000 0.00000 0.00000 3.08339 D61 -1.10295 0.00000 0.00000 0.00000 0.00000 -1.10295 D62 0.98823 0.00000 0.00000 0.00000 0.00000 0.98823 D63 2.37270 -0.00001 0.00000 -0.00002 -0.00002 2.37268 D64 -0.78474 -0.00001 0.00000 -0.00001 -0.00001 -0.78475 D65 -1.76169 -0.00002 0.00000 -0.00002 -0.00002 -1.76171 D66 1.36406 -0.00001 0.00000 -0.00001 -0.00001 1.36405 D67 0.31286 -0.00001 0.00000 -0.00002 -0.00002 0.31284 D68 -2.84458 -0.00001 0.00000 -0.00001 -0.00001 -2.84459 D69 -0.01447 0.00000 0.00000 0.00000 0.00000 -0.01447 D70 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13770 D71 3.10449 0.00000 0.00000 0.00000 0.00000 3.10449 D72 -0.02652 0.00000 0.00000 -0.00001 -0.00001 -0.02653 D73 2.83932 -0.00004 0.00000 -0.00004 -0.00004 2.83927 D74 -0.30041 -0.00003 0.00000 -0.00004 -0.00004 -0.30044 D75 -0.31334 -0.00003 0.00000 -0.00004 -0.00004 -0.31338 D76 2.83012 -0.00003 0.00000 -0.00004 -0.00004 2.83009 D77 3.13206 0.00000 0.00000 0.00000 0.00000 3.13206 D78 -0.02845 0.00000 0.00000 0.00000 0.00000 -0.02845 D79 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11128 0.00000 0.00000 0.00000 0.00000 3.11128 D81 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D84 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D85 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11581 0.00000 0.00000 0.00000 0.00000 -3.11581 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13859 -0.00001 0.00000 -0.00001 -0.00001 3.13859 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13118 0.00000 0.00000 0.00000 0.00000 -3.13117 D93 3.14107 0.00000 0.00000 0.00001 0.00001 3.14108 D94 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D95 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D96 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D99 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D100 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D101 -3.10938 0.00000 0.00000 0.00000 0.00000 -3.10938 D102 0.02619 0.00000 0.00000 0.00000 0.00000 0.02620 D103 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D105 -0.02284 0.00000 0.00000 0.00000 0.00000 -0.02284 D106 3.10819 0.00000 0.00000 0.00000 0.00000 3.10819 D107 -3.13307 0.00000 0.00000 0.00000 0.00000 -3.13307 D108 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13214 0.00000 0.00000 0.00000 0.00000 3.13214 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00850 0.00000 0.00000 0.00000 0.00000 -0.00851 D124 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032971 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.066274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994239 7.923274 6.673336 2 9 0 -2.011361 10.813613 2.837798 3 9 0 2.402316 9.474130 -0.007890 4 8 0 1.072047 8.392552 4.463165 5 7 0 1.121225 11.163002 5.087109 6 7 0 2.148275 10.897624 5.925721 7 7 0 2.715213 12.532949 4.470061 8 7 0 -0.511007 7.359770 6.485586 9 7 0 3.796273 4.286857 11.989628 10 6 0 3.075202 11.743731 5.516797 11 6 0 1.479781 12.133093 4.227818 12 6 0 -0.103702 10.394687 5.143124 13 6 0 -0.065419 9.168481 4.189889 14 6 0 -1.365878 8.318645 4.370024 15 6 0 -1.374863 7.103669 3.431124 16 6 0 -1.498891 7.858275 5.798223 17 6 0 -2.210324 7.233269 8.037810 18 6 0 -0.891142 7.007773 7.764248 19 6 0 2.998674 4.752116 11.272359 20 6 0 0.109965 6.432113 8.681510 21 6 0 -0.113085 6.393088 10.063190 22 6 0 0.828360 5.840096 10.916273 23 6 0 2.018429 5.322813 10.392096 24 6 0 2.257071 5.364520 9.014315 25 6 0 1.306301 5.916303 8.169863 26 6 0 0.058460 9.653603 2.748127 27 6 0 1.182608 9.327567 1.991595 28 6 0 1.305792 9.803402 0.696336 29 6 0 0.344341 10.605097 0.103723 30 6 0 -0.782846 10.936671 0.847165 31 6 0 -0.904277 10.459905 2.141029 32 1 0 4.043228 11.797874 5.994307 33 1 0 0.818174 12.512095 3.462235 34 1 0 0.912296 7.953698 5.317644 35 1 0 -2.220831 8.956392 4.134800 36 1 0 -2.759126 7.018295 8.942490 37 1 0 -1.020561 6.812537 10.483407 38 1 0 0.650158 5.815301 11.985125 39 1 0 3.180331 4.964368 8.611207 40 1 0 1.485294 5.944913 7.101581 41 1 0 1.956995 8.707903 2.423180 42 1 0 0.475662 10.959975 -0.911194 43 1 0 -1.566960 11.560661 0.435356 44 1 0 -0.942534 11.046493 4.896873 45 1 0 -0.212398 10.059164 6.174877 46 1 0 -0.494354 6.483319 3.610788 47 1 0 -2.270390 6.500838 3.598465 48 1 0 -1.367646 7.426490 2.387664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902189 0.000000 3 F 8.727356 5.419658 0.000000 4 O 4.651856 4.243908 4.788503 0.000000 5 N 5.472568 3.872281 5.518379 2.840267 0.000000 6 N 5.987582 5.181206 6.107260 3.093982 1.352230 7 N 7.661682 5.287806 5.431973 4.454541 2.190503 8 N 2.553278 5.242751 7.424500 2.768191 4.368579 9 N 9.359356 12.652396 13.145013 8.995876 10.103564 10 C 7.264406 5.823682 6.010494 4.043906 2.083244 11 C 6.612110 3.982619 5.085507 3.770051 1.344627 12 C 4.099347 3.021455 5.801767 2.419354 1.447028 13 C 4.036835 2.884665 4.878985 1.403772 2.488220 14 C 2.848355 2.998204 5.890718 2.440822 3.845810 15 C 3.715652 3.810623 5.631429 2.951897 5.044891 16 C 1.733815 4.214352 7.179231 2.945768 4.276904 17 C 1.718260 6.316531 9.541027 4.989587 5.937057 18 C 2.539931 6.325283 8.794084 4.082753 5.336911 19 C 8.192817 11.531869 12.243246 7.958001 9.103932 20 C 3.986528 7.605690 9.487593 4.750090 6.026912 21 C 4.704639 8.680482 10.828052 6.063223 7.002641 22 C 6.079014 9.902608 11.619849 6.943847 7.899256 23 C 6.761539 10.171307 11.204487 6.743231 7.940759 24 C 6.293144 9.276932 9.915149 5.593409 7.094750 25 C 4.976160 7.963757 8.985267 4.463887 6.088141 26 C 5.265005 2.374410 3.622361 2.357745 2.979697 27 C 6.429370 3.622959 2.346723 2.644832 3.599277 28 C 7.599321 4.075523 1.344142 4.029160 4.600159 29 C 7.842073 3.614965 2.350916 4.942635 5.074341 30 C 6.922074 2.342438 3.607686 4.794646 4.653369 31 C 5.598594 1.355075 4.064870 3.684036 3.643678 32 H 8.062230 6.898576 6.642195 4.771638 3.124767 33 H 6.775171 3.358724 4.876527 4.246993 2.133567 34 H 4.135196 4.782940 5.735258 0.973780 3.224349 35 H 2.847747 2.274942 6.229239 3.356901 4.116474 36 H 2.454246 7.227091 10.619836 6.052340 6.862920 37 H 4.432356 8.685944 11.351982 6.566488 7.254917 38 H 6.777926 10.758271 12.660549 7.962418 8.740848 39 H 7.115882 9.721089 9.758693 5.779581 7.421741 40 H 4.915641 7.355996 7.990050 3.622562 5.605274 41 H 6.572229 4.511515 2.587570 2.245911 3.717868 42 H 8.876197 4.501294 2.595320 5.985906 6.036358 43 H 7.360714 2.554859 4.506132 5.764072 5.387326 44 H 4.137610 2.331611 6.141420 3.360066 2.075781 45 H 3.542475 3.865430 6.738368 2.712444 2.044565 46 H 4.207386 4.652984 5.516383 2.612533 5.166144 47 H 3.464407 4.386997 6.609118 3.936772 5.954400 48 H 4.610812 3.477009 4.913667 3.345607 5.238608 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.461125 6.421262 0.000000 9 N 9.120806 11.212074 7.634785 0.000000 10 C 1.319966 1.359454 5.746178 9.900629 0.000000 11 C 2.203666 1.320930 5.643170 11.277201 2.087688 12 C 2.436555 3.601591 3.343475 9.969454 3.473468 13 C 3.302043 4.373792 2.956384 9.978920 4.272716 14 C 4.628239 5.867339 2.475045 10.047959 5.724464 15 C 5.747139 6.876423 3.184583 10.388603 6.758941 16 C 4.749286 6.432360 1.302647 8.895351 6.008186 17 C 6.073368 8.066991 2.305012 7.770291 7.391654 18 C 5.267748 7.374620 1.379631 6.872342 6.573600 19 C 8.190054 10.338905 6.483125 1.169233 9.056214 20 C 5.629375 7.857723 2.463379 5.397651 6.857209 21 C 6.520985 8.773839 3.727206 4.840501 7.711306 22 C 7.226781 9.481990 4.871787 3.517548 8.309966 23 C 7.144500 9.356391 5.080164 2.605004 8.131020 24 C 6.337704 8.499795 4.247087 3.518947 7.320950 25 C 5.527988 7.710614 2.867576 4.842072 6.642792 26 C 4.001502 4.279489 4.422054 11.321597 4.597271 27 C 4.344530 4.331991 5.190040 11.497855 4.674057 28 C 5.408657 4.865994 6.541216 12.813009 5.489311 29 C 6.102082 5.329405 7.210543 13.896429 6.168911 30 C 5.863850 5.282982 6.682807 13.760191 6.110757 31 C 4.881963 4.777302 5.351698 12.537807 5.374037 32 H 2.099048 2.151112 6.378023 9.613545 1.080750 33 H 3.231787 2.148233 6.119953 12.216385 3.147346 34 H 3.250247 4.993841 1.934588 8.141156 4.368315 35 H 5.105376 6.104809 3.316458 10.941135 6.142243 36 H 6.944974 8.965624 3.347690 7.727811 8.252545 37 H 6.892166 9.101618 4.067147 5.643549 8.109203 38 H 8.049269 10.289190 5.829119 3.497742 9.103098 39 H 6.593975 8.639956 4.886941 3.500305 7.452931 40 H 5.133375 7.199988 2.523190 5.655331 6.218170 41 H 4.135126 4.404043 4.940813 10.697921 4.476283 42 H 7.038816 6.037197 8.285369 14.899268 6.977891 43 H 6.662334 5.963321 7.440955 14.668800 6.885073 44 H 3.260949 3.971251 4.037592 10.883756 4.124640 45 H 2.517512 4.194867 2.733576 9.121420 3.752219 46 H 5.641674 6.902006 3.005479 9.666379 6.636756 47 H 6.653754 7.874153 3.488360 10.588565 7.729378 48 H 6.076868 6.861636 4.187033 11.345531 6.940386 11 12 13 14 15 11 C 0.000000 12 C 2.523343 0.000000 13 C 3.343353 1.553609 0.000000 14 C 4.761094 2.549651 1.563925 0.000000 15 C 5.837707 3.921428 2.560043 1.535507 0.000000 16 C 5.441758 2.968012 2.521551 1.506448 2.487563 17 C 7.220886 4.776152 4.811668 3.917114 4.683625 18 C 6.663072 4.354485 4.257525 3.669403 4.361094 19 C 10.315591 8.889930 8.891250 8.911322 9.281303 20 C 7.362944 5.316749 5.262426 4.932142 5.497477 21 C 8.338852 6.341919 6.496210 6.139169 6.788321 22 C 9.206606 7.412307 7.557859 7.335616 7.904319 23 C 9.201543 7.601253 7.589398 7.529535 7.946132 24 C 8.326363 6.772145 6.568041 6.589541 6.883865 25 C 7.363307 5.586160 5.319630 5.229777 5.572623 26 C 3.218309 2.512273 1.526227 2.537991 3.003841 27 C 3.599998 3.567278 2.532860 3.628999 3.682205 28 C 4.234276 4.702150 3.806345 4.778944 4.685460 29 C 4.542263 5.063652 4.350692 5.133617 5.127110 30 C 4.240250 4.382950 3.849027 4.427700 4.660390 31 C 3.583013 3.107692 2.563062 3.125138 3.626309 32 H 3.131152 4.459873 5.201020 6.633382 7.613224 33 H 1.080502 2.856336 3.534115 4.814476 5.836219 34 H 4.356272 2.649743 1.924437 2.494243 3.084251 35 H 4.877973 2.750936 2.166522 1.092244 2.154856 36 H 8.146019 5.734674 5.870824 4.953736 5.683188 37 H 8.584430 6.495464 6.787572 6.305637 7.067176 38 H 10.038854 8.267531 8.515960 8.265646 8.884342 39 H 8.573015 7.231932 6.910681 7.064476 7.222164 40 H 6.822912 5.114778 4.612381 4.607081 4.795359 41 H 3.900818 3.806548 2.724620 3.870815 3.832858 42 H 5.365995 6.108189 5.433532 6.185398 6.095184 43 H 4.898273 5.065935 4.698263 5.102226 5.373668 44 H 2.737873 1.090472 2.189996 2.810327 4.228615 45 H 3.309938 1.090369 2.180618 2.759966 4.196958 46 H 6.016468 4.218941 2.780187 2.168966 1.091975 47 H 6.795747 4.716203 3.511125 2.172066 1.092418 48 H 5.800529 4.242678 2.824597 2.173867 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431567 0.000000 18 C 2.226649 1.365989 0.000000 19 C 7.735791 6.614536 5.703113 0.000000 20 C 3.596623 2.537704 1.474777 4.228419 0.000000 21 C 4.717750 3.034218 2.503666 3.719935 1.400112 22 C 5.973573 4.411359 3.775635 2.453723 2.420897 23 C 6.316943 5.203350 4.267350 1.435771 2.792649 24 C 5.537988 4.939980 3.764863 2.454338 2.420863 25 C 4.155121 3.757458 2.486883 3.720879 1.399666 26 C 3.866734 6.243888 5.750098 10.263136 6.751717 27 C 4.882589 7.242568 6.557851 10.505495 7.368119 28 C 6.138323 8.536152 7.911854 11.842026 8.749777 29 C 6.585580 8.991399 8.552824 12.885701 9.541863 30 C 5.873859 8.213298 7.955753 12.697767 9.081031 31 C 4.527374 6.847552 6.598332 11.453954 7.747883 32 H 6.802497 8.007399 7.101110 8.865192 7.175166 33 H 5.699445 7.614045 7.192123 11.223631 8.044164 34 H 2.460464 4.203460 3.183243 7.075431 3.778168 35 H 2.119914 4.266468 4.328751 9.791012 5.698874 36 H 3.490011 1.079743 2.208558 6.611816 2.939966 37 H 4.824242 2.751999 2.729229 4.584978 2.160936 38 H 6.860752 5.076839 4.649022 2.674682 3.403842 39 H 6.179214 5.876722 4.633544 2.675776 3.403875 40 H 3.776911 4.024174 2.686307 4.594395 2.150597 41 H 4.904685 7.145989 6.287236 9.748913 6.910675 42 H 7.650861 10.059201 9.630750 13.904750 10.613917 43 H 6.517104 8.771405 8.654374 13.588301 9.854600 44 H 3.359568 5.100338 4.953356 9.787702 6.060011 45 H 2.576984 3.930383 3.506819 8.028703 4.420704 46 H 2.772088 4.806818 4.205201 8.596393 5.106862 47 H 2.697551 4.499760 4.417358 9.471520 5.613212 48 H 3.440288 5.715907 5.413875 10.254503 6.540996 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407699 1.399502 0.000000 24 C 2.788499 2.425867 1.398918 0.000000 25 C 2.413849 2.788728 2.407837 1.386192 0.000000 26 C 8.010651 9.047331 9.001526 7.905393 6.702219 27 C 8.685657 9.588422 9.343718 8.135036 7.058542 28 C 10.068833 10.971911 10.704732 9.476148 8.423962 29 C 10.823180 11.825851 11.685705 10.512889 9.379380 30 C 10.296983 11.399913 11.422270 10.343709 9.120885 31 C 8.940113 10.067253 10.149484 9.121356 7.866245 32 H 7.939928 8.369961 8.084972 7.327951 6.842272 33 H 9.048873 10.003917 10.057304 9.164270 8.118159 34 H 5.099717 5.984899 5.821954 4.709314 3.527233 35 H 6.794036 8.062087 8.386178 7.534110 6.161537 36 H 2.940814 4.260755 5.272670 5.282269 4.282410 37 H 1.084451 2.133430 3.385716 3.872706 3.401472 38 H 2.147141 1.083889 2.156954 3.407504 3.872590 39 H 3.872477 3.407638 2.156401 1.083987 2.147779 40 H 3.395114 3.872263 3.390977 2.142672 1.083550 41 H 8.247020 9.034974 8.658304 7.396710 6.421899 42 H 11.901268 12.892887 12.724861 11.532487 10.420853 43 H 11.023282 12.178344 12.284235 11.252285 9.996850 44 H 7.002356 8.153270 8.469078 7.712044 6.487570 45 H 5.344994 6.431528 6.722689 6.016675 4.842491 46 H 6.464286 7.452075 7.324410 6.166048 4.934473 47 H 6.816028 7.974280 8.120045 7.149863 5.833701 48 H 7.845734 8.948535 8.942142 7.829611 6.547098 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385383 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381063 1.390394 0.000000 31 C 1.394832 2.378994 2.720761 2.393897 1.384246 32 H 5.569018 5.505203 6.288081 7.057156 7.108145 33 H 3.042712 3.526587 3.901921 3.891113 3.447292 34 H 3.197050 3.608765 4.993268 5.876858 5.635319 35 H 2.757559 4.039121 4.997752 5.054494 4.098518 36 H 7.297518 8.317749 9.606218 10.030975 9.208347 37 H 8.310866 9.126347 10.494949 11.134824 10.484377 38 H 10.020220 10.606138 11.990478 12.814187 12.342451 39 H 8.130849 8.176042 9.464424 10.594241 10.566718 40 H 5.894303 6.135628 7.479794 8.484640 8.317442 41 H 2.145781 1.081631 2.146200 3.402923 3.867553 42 H 3.907851 3.404513 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377688 2.162441 1.083413 44 H 2.749407 3.988932 4.923896 4.982485 4.054343 45 H 3.461280 4.470025 5.690758 6.121021 5.429544 46 H 3.331739 3.677463 4.770483 5.476492 5.249113 47 H 4.010803 4.742956 5.667306 5.991242 5.427620 48 H 2.669035 3.205428 3.956965 4.272099 3.877693 31 32 33 34 35 31 C 0.000000 32 H 6.412154 0.000000 33 H 2.987291 4.162027 0.000000 34 H 4.435301 5.003828 4.922437 0.000000 35 H 2.822940 7.125323 4.725560 3.495855 0.000000 36 H 7.845063 8.820894 8.544712 5.243456 5.211513 37 H 9.105608 8.405211 9.228368 5.632344 6.807465 38 H 10.995219 9.121075 10.840431 7.006909 8.929538 39 H 9.420624 7.368145 9.437154 4.992758 8.071371 40 H 7.120554 6.482765 7.537757 2.746995 5.621936 41 H 3.366898 5.162677 4.104684 3.168302 4.521684 42 H 3.386793 7.817643 4.653308 6.930135 6.061969 43 H 2.135447 7.901418 3.969394 6.556953 4.571176 44 H 2.817840 5.160112 2.703011 3.630816 2.565798 45 H 4.112325 4.600660 3.799654 2.536291 3.067870 46 H 4.259280 7.383448 6.171786 2.655943 3.061274 47 H 4.434479 8.582565 6.759660 3.898188 2.513933 48 H 3.078498 7.835460 5.638785 3.749783 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.332245 0.000000 38 H 4.725256 2.457833 0.000000 39 H 6.293291 4.956648 4.302230 0.000000 40 H 4.749336 4.297537 4.956133 2.472567 0.000000 41 H 8.221799 8.799177 10.075007 7.335003 5.453811 42 H 11.094854 12.217891 13.885718 11.573187 9.506565 43 H 9.717288 11.126840 13.089001 11.527896 9.235337 44 H 5.991110 7.010124 8.952394 8.233258 6.064751 45 H 4.836568 5.455012 7.246611 6.588115 4.546208 46 H 5.817425 6.900592 8.478542 6.388639 4.049015 47 H 5.391218 7.004402 8.907055 7.562980 5.165853 48 H 6.713315 8.126406 9.938749 8.091887 5.705731 41 42 43 44 45 41 H 0.000000 42 H 4.287684 0.000000 43 H 4.950549 2.519191 0.000000 44 H 4.471625 5.979331 4.534248 0.000000 45 H 4.539538 7.176161 6.085346 1.772346 0.000000 46 H 3.516859 6.436591 6.083852 4.762083 4.409163 47 H 4.911539 6.910986 6.008485 4.910401 4.851280 48 H 3.563218 5.173564 4.576309 4.425073 4.754846 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774329 1.771389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320329 0.0729946 0.0655016 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2514288205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.2089776212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000576 -0.000234 0.000354 Rot= 1.000000 0.000001 -0.000015 -0.000017 Ang= 0.00 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3621. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3621 148. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3621. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2709 2643. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438305 A.U. after 11 cycles NFock= 11 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 0.000007540 0.000009197 0.000021686 2 9 0.000000719 0.000001975 0.000002197 3 9 -0.000002232 0.000000167 0.000000332 4 8 -0.000002598 -0.000002307 0.000004142 5 7 0.000007602 -0.000013516 -0.000012246 6 7 -0.000000248 0.000001548 0.000003703 7 7 0.000000025 -0.000000649 0.000000841 8 7 0.000007196 0.000004243 0.000004027 9 7 -0.015242725 0.008883195 -0.013703318 10 6 0.000001213 -0.000000926 0.000000662 11 6 -0.000000985 0.000006054 0.000004384 12 6 0.000003068 0.000007471 0.000004610 13 6 -0.000001298 0.000014638 0.000002469 14 6 -0.000000846 0.000017473 0.000003610 15 6 0.000008483 -0.000002103 0.000003046 16 6 0.000008846 -0.000015631 0.000000537 17 6 -0.000015165 -0.000014461 -0.000004457 18 6 0.000014598 0.000009562 -0.000001725 19 6 0.014945630 -0.008714317 0.013432919 20 6 -0.000035118 0.000009032 -0.000028824 21 6 0.000041645 -0.000000101 0.000071930 22 6 -0.000186205 0.000077468 0.000088248 23 6 0.000341660 -0.000201931 0.000309607 24 6 0.000045913 0.000004215 -0.000219776 25 6 0.000054922 -0.000057641 0.000015677 26 6 -0.000008209 -0.000013239 -0.000005791 27 6 0.000004989 0.000009528 0.000004000 28 6 0.000000732 0.000000729 -0.000000296 29 6 -0.000000921 0.000001149 0.000000617 30 6 0.000001050 0.000002833 0.000001343 31 6 -0.000002124 -0.000002265 -0.000000810 32 1 0.000001777 -0.000002124 -0.000000667 33 1 0.000002696 -0.000002409 -0.000001835 34 1 0.000001703 -0.000000988 -0.000006864 35 1 -0.000007162 -0.000009605 -0.000003449 36 1 -0.000002097 -0.000003853 0.000000463 37 1 0.000009289 -0.000004399 0.000005729 38 1 0.000001166 -0.000000047 -0.000007264 39 1 -0.000008138 -0.000001641 -0.000000207 40 1 0.000006532 -0.000002606 0.000005163 41 1 -0.000000853 -0.000000606 -0.000000838 42 1 -0.000000492 0.000001470 0.000000637 43 1 -0.000000415 0.000001079 0.000000845 44 1 0.000000020 0.000000400 0.000003159 45 1 0.000003388 -0.000000386 0.000000680 46 1 -0.000001724 0.000000747 -0.000000218 47 1 -0.000001611 0.000001528 -0.000000186 48 1 -0.000001236 0.000002054 0.000001509 ------------------------------------------------------------------- Cartesian Forces: Max 0.015242725 RMS 0.002607627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022338977 RMS 0.001385787 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312146 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24704 -0.00002 0.00000 -0.00004 -0.00004 3.24700 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65274 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84018 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55534 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46165 -0.00001 0.00000 -0.00002 -0.00002 2.46163 R14 2.60712 -0.00001 0.00000 -0.00002 -0.00002 2.60711 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 0.00000 0.00000 0.00001 0.00001 2.95540 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 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 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78693 -0.00003 0.00000 -0.00007 -0.00007 2.78685 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71224 R33 2.64583 0.00006 0.00000 0.00013 0.00013 2.64596 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61839 -0.00008 0.00000 -0.00017 -0.00017 2.61822 R36 2.04931 -0.00001 0.00000 -0.00001 -0.00001 2.04930 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64501 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64357 0.00016 0.00000 0.00035 0.00035 2.64392 R40 2.61952 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04761 0.00000 0.00000 -0.00001 -0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86189 0.00000 0.00000 0.00001 0.00001 1.86190 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11149 A5 2.25691 0.00000 0.00000 0.00000 0.00000 2.25691 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95814 -0.00001 0.00000 -0.00003 -0.00003 1.95811 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90187 0.00000 0.00000 0.00000 0.00000 1.90187 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91430 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92944 0.00000 0.00000 0.00001 0.00001 1.92944 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91529 0.00000 0.00000 0.00000 0.00000 1.91530 A25 1.90788 0.00000 0.00000 0.00000 0.00000 1.90788 A26 1.92732 0.00000 0.00000 0.00000 0.00000 1.92732 A27 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A28 1.92696 0.00001 0.00000 0.00001 0.00001 1.92697 A29 1.88472 0.00000 0.00000 0.00000 0.00000 1.88472 A30 1.91492 0.00000 0.00000 -0.00001 -0.00001 1.91492 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88966 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14505 -0.00001 0.00000 -0.00001 -0.00001 2.14504 A41 2.15345 0.00000 0.00000 0.00001 0.00001 2.15346 A42 1.92608 -0.00001 0.00000 -0.00002 -0.00002 1.92606 A43 2.10996 0.00000 0.00000 0.00001 0.00001 2.10997 A44 2.24693 0.00000 0.00000 0.00001 0.00001 2.24694 A45 1.99279 0.00002 0.00000 0.00004 0.00004 1.99283 A46 2.08174 -0.00001 0.00000 -0.00001 -0.00001 2.08173 A47 2.20860 -0.00001 0.00000 -0.00002 -0.00002 2.20858 A48 2.11357 -0.00002 0.00000 -0.00005 -0.00005 2.11352 A49 2.09058 -0.00002 0.00000 -0.00005 -0.00005 2.09053 A50 2.07903 0.00005 0.00000 0.00011 0.00011 2.07913 A51 2.10651 0.00001 0.00000 0.00001 0.00001 2.10653 A52 2.10009 0.00001 0.00000 0.00001 0.00001 2.10010 A53 2.07643 -0.00001 0.00000 -0.00003 -0.00003 2.07641 A54 2.08827 -0.00005 0.00000 -0.00011 -0.00011 2.08817 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09520 0.00002 0.00000 0.00006 0.00006 2.09526 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09349 -0.00002 0.00000 -0.00003 -0.00003 2.09345 A59 2.09778 0.00004 0.00000 0.00008 0.00008 2.09786 A60 2.08845 -0.00005 0.00000 -0.00011 -0.00011 2.08834 A61 2.09503 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10627 0.00001 0.00000 0.00001 0.00001 2.10629 A64 2.08502 0.00001 0.00000 0.00001 0.00001 2.08504 A65 2.09187 -0.00001 0.00000 -0.00002 -0.00002 2.09185 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14106 -0.00001 0.00000 -0.00002 -0.00002 3.14104 A85 3.14234 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D2 3.12737 0.00000 0.00000 0.00001 0.00001 3.12738 D3 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D4 -3.11304 0.00000 0.00000 0.00001 0.00001 -3.11303 D5 1.25119 0.00000 0.00000 0.00001 0.00001 1.25119 D6 -0.86310 0.00000 0.00000 0.00000 0.00000 -0.86310 D7 -2.96348 0.00000 0.00000 0.00000 0.00000 -2.96348 D8 0.00548 0.00000 0.00000 0.00000 0.00000 0.00547 D9 3.08550 0.00000 0.00000 0.00001 0.00001 3.08550 D10 -0.00669 0.00000 0.00000 0.00000 0.00000 -0.00669 D11 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D12 -3.08005 0.00000 0.00000 -0.00001 -0.00001 -3.08006 D13 0.06836 0.00000 0.00000 -0.00001 -0.00001 0.06835 D14 -1.58860 0.00000 0.00000 -0.00001 -0.00001 -1.58861 D15 2.55285 0.00000 0.00000 -0.00001 -0.00001 2.55285 D16 0.50863 0.00000 0.00000 -0.00001 -0.00001 0.50862 D17 1.47800 0.00000 0.00000 0.00000 0.00000 1.47800 D18 -0.66373 0.00000 0.00000 0.00000 0.00000 -0.66373 D19 -2.70795 0.00000 0.00000 0.00000 0.00000 -2.70795 D20 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D21 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D24 0.00464 0.00000 0.00000 0.00000 0.00000 0.00464 D25 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D26 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D27 -3.13545 0.00000 0.00000 -0.00001 -0.00001 -3.13546 D28 0.01494 0.00000 0.00000 0.00000 0.00000 0.01494 D29 -3.13640 0.00000 0.00000 -0.00001 -0.00001 -3.13640 D30 0.94555 0.00000 0.00000 0.00000 0.00000 0.94554 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09876 0.00000 0.00000 0.00000 0.00000 -1.09876 D33 3.07083 0.00000 0.00000 0.00000 0.00000 3.07083 D34 -1.08956 0.00000 0.00000 0.00001 0.00001 -1.08956 D35 1.02653 0.00000 0.00000 0.00000 0.00000 1.02653 D36 -1.11709 0.00000 0.00000 0.00000 0.00000 -1.11709 D37 1.00570 0.00000 0.00000 0.00001 0.00001 1.00570 D38 3.12179 0.00000 0.00000 0.00000 0.00000 3.12179 D39 -1.03990 0.00000 0.00000 0.00001 0.00001 -1.03990 D40 1.09200 0.00000 0.00000 0.00000 0.00000 1.09201 D41 -3.12831 0.00000 0.00000 0.00000 0.00000 -3.12831 D42 3.12959 0.00000 0.00000 0.00000 0.00000 3.12959 D43 -1.02169 0.00000 0.00000 0.00000 0.00000 -1.02169 D44 1.04118 0.00000 0.00000 0.00000 0.00000 1.04118 D45 1.02524 0.00000 0.00000 0.00000 0.00000 1.02525 D46 -3.12604 0.00000 0.00000 0.00000 0.00000 -3.12604 D47 -1.06317 0.00000 0.00000 0.00000 0.00000 -1.06316 D48 -0.02948 -0.00001 0.00000 -0.00001 -0.00001 -0.02949 D49 -3.13875 0.00000 0.00000 -0.00001 -0.00001 -3.13875 D50 2.04320 -0.00001 0.00000 -0.00002 -0.00002 2.04318 D51 -1.06607 0.00000 0.00000 -0.00001 -0.00001 -1.06608 D52 -2.13121 -0.00001 0.00000 -0.00002 -0.00002 -2.13123 D53 1.04271 0.00000 0.00000 -0.00001 -0.00001 1.04270 D54 1.00561 0.00000 0.00000 0.00000 0.00000 1.00562 D55 3.10246 0.00000 0.00000 0.00000 0.00000 3.10246 D56 -1.08955 0.00000 0.00000 0.00000 0.00000 -1.08954 D57 -1.13323 0.00000 0.00000 -0.00001 -0.00001 -1.13324 D58 0.96361 0.00000 0.00000 0.00000 0.00000 0.96361 D59 3.05479 0.00000 0.00000 0.00000 0.00000 3.05479 D60 3.08339 0.00000 0.00000 0.00000 0.00000 3.08339 D61 -1.10295 0.00000 0.00000 0.00000 0.00000 -1.10295 D62 0.98823 0.00000 0.00000 0.00000 0.00000 0.98823 D63 2.37268 -0.00002 0.00000 -0.00003 -0.00003 2.37265 D64 -0.78475 -0.00001 0.00000 -0.00002 -0.00002 -0.78477 D65 -1.76171 -0.00002 0.00000 -0.00003 -0.00003 -1.76174 D66 1.36405 -0.00001 0.00000 -0.00002 -0.00002 1.36403 D67 0.31284 -0.00002 0.00000 -0.00004 -0.00004 0.31280 D68 -2.84459 -0.00001 0.00000 -0.00003 -0.00003 -2.84461 D69 -0.01447 0.00000 0.00000 0.00000 0.00000 -0.01447 D70 3.13770 0.00000 0.00000 0.00001 0.00001 3.13771 D71 3.10449 0.00000 0.00000 -0.00001 -0.00001 3.10448 D72 -0.02653 0.00000 0.00000 0.00000 0.00000 -0.02653 D73 2.83927 -0.00003 0.00000 -0.00006 -0.00006 2.83921 D74 -0.30044 -0.00003 0.00000 -0.00006 -0.00006 -0.30051 D75 -0.31338 -0.00003 0.00000 -0.00007 -0.00007 -0.31345 D76 2.83009 -0.00003 0.00000 -0.00007 -0.00007 2.83002 D77 3.13206 0.00000 0.00000 0.00000 0.00000 3.13206 D78 -0.02845 0.00000 0.00000 0.00000 0.00000 -0.02845 D79 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11128 0.00000 0.00000 0.00000 0.00000 3.11128 D81 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D84 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D85 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D87 -3.11581 0.00000 0.00000 0.00000 0.00000 -3.11581 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13859 0.00000 0.00000 0.00000 0.00000 3.13859 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D93 3.14108 0.00000 0.00000 0.00000 0.00000 3.14107 D94 0.00233 0.00000 0.00000 0.00000 0.00000 0.00233 D95 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D96 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D99 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D100 0.00347 0.00000 0.00000 0.00000 0.00000 0.00346 D101 -3.10938 0.00000 0.00000 0.00001 0.00001 -3.10937 D102 0.02620 0.00000 0.00000 0.00001 0.00001 0.02620 D103 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D105 -0.02284 0.00000 0.00000 0.00000 0.00000 -0.02285 D106 3.10819 0.00000 0.00000 -0.00001 -0.00001 3.10818 D107 -3.13307 0.00000 0.00000 0.00000 0.00000 -3.13306 D108 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13214 0.00000 0.00000 0.00000 0.00000 3.13214 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D124 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 Item Value Threshold Converged? Maximum Force 0.022339 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032981 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-6.406801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993649 7.922834 6.673969 2 9 0 -2.011316 10.813180 2.838377 3 9 0 2.402234 9.474131 -0.007709 4 8 0 1.072452 8.392401 4.463457 5 7 0 1.121455 11.162852 5.087398 6 7 0 2.148598 10.897563 5.925924 7 7 0 2.715272 12.532935 4.470214 8 7 0 -0.510399 7.359447 6.486020 9 7 0 3.778820 4.297467 11.973189 10 6 0 3.075418 11.743749 5.516920 11 6 0 1.479855 12.132975 4.228075 12 6 0 -0.103401 10.394438 5.143524 13 6 0 -0.065105 9.168235 4.190285 14 6 0 -1.365483 8.318293 4.370532 15 6 0 -1.374447 7.103315 3.431633 16 6 0 -1.498352 7.857902 5.798739 17 6 0 -2.209621 7.232877 8.038374 18 6 0 -0.890450 7.007446 7.764697 19 6 0 2.999235 4.752181 11.272179 20 6 0 0.110713 6.431840 8.681871 21 6 0 -0.112287 6.392904 10.063632 22 6 0 0.829119 5.840000 10.916669 23 6 0 2.019275 5.322640 10.392287 24 6 0 2.257879 5.364267 9.014309 25 6 0 1.307041 5.916000 8.170043 26 6 0 0.058603 9.653365 2.748512 27 6 0 1.182717 9.327440 1.991881 28 6 0 1.305742 9.803294 0.696614 29 6 0 0.344162 10.604902 0.104090 30 6 0 -0.782991 10.936365 0.847632 31 6 0 -0.904263 10.459581 2.141504 32 1 0 4.043480 11.797976 5.994347 33 1 0 0.818150 12.511919 3.462547 34 1 0 0.912825 7.953529 5.317941 35 1 0 -2.220506 8.955973 4.135380 36 1 0 -2.758347 7.017872 8.943096 37 1 0 -1.019731 6.812379 10.483872 38 1 0 0.651000 5.815257 11.985528 39 1 0 3.181090 4.964100 8.611125 40 1 0 1.485898 5.944584 7.101744 41 1 0 1.957201 8.707848 2.423395 42 1 0 0.475360 10.959798 -0.910836 43 1 0 -1.567200 11.560284 0.435896 44 1 0 -0.942311 11.046174 4.897349 45 1 0 -0.211975 10.058908 6.175287 46 1 0 -0.493874 6.483036 3.611226 47 1 0 -2.269911 6.500411 3.599044 48 1 0 -1.367339 7.426140 2.388174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902127 0.000000 3 F 8.727364 5.419657 0.000000 4 O 4.651885 4.243900 4.788505 0.000000 5 N 5.472568 3.872289 5.518359 2.840264 0.000000 6 N 5.987594 5.181212 6.107249 3.093984 1.352231 7 N 7.661680 5.287824 5.431949 4.454540 2.190501 8 N 2.553284 5.242740 7.424542 2.768244 4.368636 9 N 9.332275 12.626361 13.123824 8.971566 10.080139 10 C 7.264415 5.823695 6.010480 4.043907 2.083243 11 C 6.612104 3.982637 5.085479 3.770049 1.344628 12 C 4.099344 3.021454 5.801756 2.419355 1.447026 13 C 4.036840 2.884655 4.878984 1.403773 2.488219 14 C 2.848356 2.998177 5.890726 2.440831 3.845813 15 C 3.715665 3.810597 5.631444 2.951901 5.044891 16 C 1.733827 4.214327 7.179248 2.945794 4.276926 17 C 1.718238 6.316476 9.541063 4.989643 5.937090 18 C 2.539895 6.325234 8.794123 4.082802 5.336955 19 C 8.192144 11.531277 12.242920 7.957537 9.103531 20 C 3.986452 7.605628 9.487645 4.750133 6.026965 21 C 4.704545 8.680407 10.828143 6.063296 7.002673 22 C 6.078836 9.902495 11.619967 6.943912 7.899279 23 C 6.761382 10.171197 11.204528 6.743214 7.940781 24 C 6.293012 9.276790 9.915071 5.593308 7.094765 25 C 4.976098 7.963702 8.985287 4.463898 6.088235 26 C 5.264997 2.374408 3.622359 2.357744 2.979697 27 C 6.429378 3.622958 2.346721 2.644833 3.599266 28 C 7.599319 4.075523 1.344141 4.029161 4.600145 29 C 7.842051 3.614966 2.350915 4.942635 5.074332 30 C 6.922036 2.342439 3.607685 4.794644 4.653367 31 C 5.598558 1.355076 4.064868 3.684033 3.643682 32 H 8.062244 6.898589 6.642185 4.771642 3.124766 33 H 6.775156 3.358747 4.876490 4.246989 2.133568 34 H 4.135250 4.782933 5.735252 0.973773 3.224349 35 H 2.847728 2.274906 6.229238 3.356907 4.116474 36 H 2.454234 7.227034 10.619873 6.052398 6.862954 37 H 4.432248 8.685808 11.352006 6.566514 7.254876 38 H 6.777758 10.758139 12.660644 7.962465 8.740841 39 H 7.115762 9.720979 9.758652 5.779511 7.421810 40 H 4.915567 7.355953 7.990100 3.622611 5.605420 41 H 6.572255 4.511514 2.587569 2.245916 3.717852 42 H 8.876173 4.501295 2.595320 5.985906 6.036347 43 H 7.360663 2.554861 4.506131 5.764069 5.387327 44 H 4.137586 2.331615 6.141408 3.360066 2.075780 45 H 3.542485 3.865427 6.738360 2.712446 2.044562 46 H 4.207409 4.652965 5.516410 2.612537 5.166145 47 H 3.464426 4.386965 6.609131 3.936779 5.954403 48 H 4.610816 3.476986 4.913675 3.345600 5.238599 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.461192 6.421324 0.000000 9 N 9.098807 11.191457 7.608032 0.000000 10 C 1.319966 1.359454 5.746245 9.880551 0.000000 11 C 2.203668 1.320929 5.643225 11.254653 2.087688 12 C 2.436552 3.601587 3.343518 9.944296 3.473465 13 C 3.302045 4.373793 2.956417 9.953579 4.272718 14 C 4.628245 5.867343 2.475044 10.021541 5.724470 15 C 5.747143 6.876425 3.184566 10.362775 6.758945 16 C 4.749312 6.432382 1.302637 8.868431 6.008211 17 C 6.073421 8.067029 2.305034 7.743437 7.391707 18 C 5.267818 7.374678 1.379623 6.845252 6.573673 19 C 8.189734 10.338641 6.482491 1.142774 9.055983 20 C 5.629467 7.857808 2.463331 5.370598 6.857314 21 C 6.521057 8.773904 3.727198 4.814351 7.711394 22 C 7.226860 9.482074 4.871722 3.492331 8.310078 23 C 7.144570 9.356480 5.080035 2.578029 8.131130 24 C 6.337778 8.499872 4.246923 3.493750 7.321058 25 C 5.528134 7.710751 2.867501 4.815938 6.642957 26 C 4.001507 4.279494 4.422080 11.296917 4.597278 27 C 4.344526 4.331981 5.190079 11.474619 4.674053 28 C 5.408652 4.865981 6.541251 12.790284 5.489305 29 C 6.102081 5.329401 7.210567 13.872855 6.168911 30 C 5.863853 5.282989 6.682819 13.735469 6.110764 31 C 4.881970 4.777313 5.351708 12.512591 5.374048 32 H 2.099047 2.151112 6.378094 9.595531 1.080750 33 H 3.231789 2.148233 6.119999 12.193186 3.147347 34 H 3.250248 4.993837 1.934660 8.116221 4.368314 35 H 5.105379 6.104807 3.316454 10.914432 6.142244 36 H 6.945030 8.965662 3.347711 7.701728 8.252600 37 H 6.892164 9.101598 4.067128 5.618624 8.109208 38 H 8.049313 10.289235 5.829062 3.476650 9.103170 39 H 6.594113 8.640104 4.886803 3.479247 7.453114 40 H 5.133588 7.200186 2.523124 5.630405 6.218404 41 H 4.135117 4.404025 4.940865 10.675594 4.476271 42 H 7.038813 6.037190 8.285392 14.876075 6.977889 43 H 6.662339 5.963333 7.440958 14.643687 6.885083 44 H 3.260946 3.971248 4.037620 10.858252 4.124636 45 H 2.517505 4.194861 2.733624 9.095950 3.752211 46 H 5.641679 6.902011 3.005463 9.641320 6.636762 47 H 6.653762 7.874156 3.488331 10.562500 7.729384 48 H 6.076864 6.861630 4.187020 11.320073 6.940381 11 12 13 14 15 11 C 0.000000 12 C 2.523342 0.000000 13 C 3.343353 1.553610 0.000000 14 C 4.761097 2.549656 1.563929 0.000000 15 C 5.837708 3.921430 2.560043 1.535507 0.000000 16 C 5.441778 2.968032 2.521566 1.506449 2.487558 17 C 7.220912 4.776169 4.811689 3.917111 4.683627 18 C 6.663114 4.354505 4.257538 3.669378 4.361065 19 C 10.315233 8.889423 8.890722 8.910704 9.280683 20 C 7.363001 5.316760 5.262425 4.932089 5.497415 21 C 8.338888 6.341910 6.496222 6.139137 6.788309 22 C 9.206643 7.412267 7.557846 7.335538 7.904266 23 C 9.201583 7.601211 7.589339 7.529412 7.945995 24 C 8.326390 6.772094 6.567926 6.589362 6.883629 25 C 7.363407 5.586196 5.319615 5.229693 5.572488 26 C 3.218311 2.512273 1.526226 2.537990 3.003838 27 C 3.599983 3.567273 2.532861 3.629006 3.682215 28 C 4.234258 4.702142 3.806344 4.778948 4.685469 29 C 4.542252 5.063644 4.350689 5.133614 5.127111 30 C 4.240252 4.382946 3.849022 4.427689 4.660382 31 C 3.583022 3.107691 2.563057 3.125125 3.626296 32 H 3.131152 4.459870 5.201024 6.633389 7.613230 33 H 1.080502 2.856337 3.534114 4.814477 5.836217 34 H 4.356271 2.649750 1.924440 2.494259 3.084256 35 H 4.877971 2.750939 2.166523 1.092244 2.154859 36 H 8.146045 5.734692 5.870846 4.953737 5.683195 37 H 8.584385 6.495393 6.787534 6.305573 7.067145 38 H 10.038857 8.267469 8.515932 8.265565 8.884292 39 H 8.573103 7.231923 6.910598 7.064316 7.221931 40 H 6.823063 5.114851 4.612389 4.606993 4.795200 41 H 3.900798 3.806543 2.724624 3.870830 3.832877 42 H 5.365982 6.108181 5.433529 6.185395 6.095186 43 H 4.898279 5.065931 4.698257 5.102211 5.373655 44 H 2.737873 1.090472 2.189996 2.810329 4.228617 45 H 3.309936 1.090369 2.180620 2.759975 4.196964 46 H 6.016471 4.218943 2.780188 2.168967 1.091975 47 H 6.795749 4.716209 3.511128 2.172067 1.092418 48 H 5.800521 4.242674 2.824591 2.173863 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431568 0.000000 18 C 2.226614 1.365991 0.000000 19 C 7.735136 6.613889 5.702482 0.000000 20 C 3.596553 2.537656 1.474740 4.227825 0.000000 21 C 4.717701 3.034145 2.503657 3.719426 1.400181 22 C 5.973462 4.411193 3.775549 2.453394 2.420889 23 C 6.316797 5.203217 4.267235 1.435255 2.792571 24 C 5.537814 4.939910 3.764777 2.454024 2.420857 25 C 4.155033 3.757448 2.486871 3.720382 1.399735 26 C 3.866741 6.243897 5.750105 10.262642 6.751718 27 C 4.882606 7.242599 6.557881 10.505078 7.368152 28 C 6.138336 8.536173 7.911878 11.841631 8.749807 29 C 6.585582 8.991397 8.552827 12.885261 9.541869 30 C 5.873852 8.213274 7.955736 12.697265 9.081011 31 C 4.527366 6.847529 6.598312 11.453424 7.747856 32 H 6.802525 8.007462 7.101195 8.865054 7.175294 33 H 5.699460 7.614058 7.192150 11.223235 8.044200 34 H 2.460506 4.203542 3.183314 7.074933 3.778220 35 H 2.119912 4.266443 4.328712 9.790376 5.698808 36 H 3.490017 1.079745 2.208568 6.611182 2.939928 37 H 4.824175 2.751930 2.729227 4.584532 2.161000 38 H 6.860647 5.076694 4.648957 2.674547 3.403856 39 H 6.179060 5.876662 4.633480 2.675666 3.403892 40 H 3.776818 4.024156 2.686300 4.593968 2.150663 41 H 4.904712 7.146043 6.287287 9.748544 6.910734 42 H 7.650863 10.059196 9.630753 13.904327 10.613925 43 H 6.517090 8.771364 8.654343 13.587775 9.854564 44 H 3.359579 5.100329 4.953352 9.787164 6.059995 45 H 2.577010 3.930411 3.506846 8.028171 4.420714 46 H 2.772084 4.806838 4.205187 8.595805 5.106818 47 H 2.697544 4.499754 4.417314 9.470861 5.613128 48 H 3.440281 5.715903 5.413846 10.253905 6.540940 21 22 23 24 25 21 C 0.000000 22 C 1.385504 0.000000 23 C 2.407703 1.399682 0.000000 24 C 2.788702 2.426242 1.399102 0.000000 25 C 2.414044 2.788931 2.407845 1.386105 0.000000 26 C 8.010668 9.047333 9.001484 7.905277 6.702202 27 C 8.685718 9.588488 9.343718 8.134938 7.058546 28 C 10.068892 10.971981 10.704739 9.476053 8.423966 29 C 10.823204 11.825875 11.685687 10.512781 9.379368 30 C 10.296967 11.399883 11.422217 10.343587 9.120856 31 C 8.940089 10.067207 10.149416 9.121229 7.866211 32 H 7.940043 8.370116 8.085125 7.328107 6.842470 33 H 9.048888 10.003926 10.057321 9.164268 8.118231 34 H 5.099803 5.984961 5.821923 4.709202 3.527240 35 H 6.793973 8.061971 8.386043 7.533939 6.161455 36 H 2.940717 4.260549 5.272535 5.282234 4.282418 37 H 1.084443 2.133326 3.385744 3.872902 3.401642 38 H 2.147084 1.083881 2.157142 3.407872 3.872785 39 H 3.872672 3.408005 2.156595 1.083979 2.147725 40 H 3.395285 3.872460 3.391014 2.142575 1.083545 41 H 8.247118 9.035088 8.658332 7.396627 6.421922 42 H 11.901294 12.892919 12.724850 11.532383 10.420843 43 H 11.023243 12.178284 12.284165 11.252157 9.996811 44 H 7.002310 8.153185 8.469012 7.711981 6.487588 45 H 5.344974 6.431466 6.722633 6.016634 4.842535 46 H 6.464308 7.452067 7.324290 6.165801 4.934333 47 H 6.815995 7.974193 8.119877 7.149602 5.833537 48 H 7.845724 8.948491 8.942018 7.829380 6.546972 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442890 2.786028 2.381063 1.390394 0.000000 31 C 1.394831 2.378995 2.720761 2.393896 1.384245 32 H 5.569025 5.505202 6.288079 7.057160 7.108155 33 H 3.042710 3.526567 3.901894 3.891094 3.447289 34 H 3.197047 3.608760 4.993263 5.876852 5.635314 35 H 2.757553 4.039122 4.997748 5.054482 4.098499 36 H 7.297528 8.317781 9.606240 10.030970 9.208320 37 H 8.310825 9.126348 10.494942 11.134779 10.484295 38 H 10.020204 10.606184 11.990525 12.814188 12.342399 39 H 8.130767 8.175978 9.464365 10.594170 10.566632 40 H 5.894308 6.135661 7.479825 8.484650 8.317431 41 H 2.145781 1.081631 2.146200 3.402923 3.867554 42 H 3.907849 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377689 2.162441 1.083413 44 H 2.749409 3.988927 4.923887 4.982476 4.054337 45 H 3.461281 4.470022 5.690752 6.121015 5.429539 46 H 3.331741 3.677481 4.770502 5.476503 5.249113 47 H 4.010799 4.742964 5.667312 5.991237 5.427605 48 H 2.669024 3.205429 3.956968 4.272096 3.877682 31 32 33 34 35 31 C 0.000000 32 H 6.412165 0.000000 33 H 2.987299 4.162028 0.000000 34 H 4.435297 5.003827 4.922435 0.000000 35 H 2.822919 7.125325 4.725557 3.495870 0.000000 36 H 7.845039 8.820961 8.544723 5.243540 5.211491 37 H 9.105521 8.405243 9.228302 5.632392 6.807364 38 H 10.995153 9.121189 10.840407 7.006959 8.929416 39 H 9.420531 7.368385 9.437208 4.992671 8.071219 40 H 7.120537 6.483035 7.537873 2.747040 5.621851 41 H 3.366899 5.162668 4.104659 3.168298 4.521692 42 H 3.386792 7.817645 4.653286 6.930130 6.061956 43 H 2.135447 7.901430 3.969398 6.556948 4.571152 44 H 2.817840 5.160108 2.703014 3.630824 2.565799 45 H 4.112324 4.600651 3.799655 2.536304 3.067879 46 H 4.259273 7.383456 6.171786 2.655942 3.061277 47 H 4.434461 8.582574 6.759658 3.898201 2.513938 48 H 3.078481 7.835457 5.638775 3.749777 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.332167 0.000000 38 H 4.725074 2.457756 0.000000 39 H 6.293257 4.956835 4.302606 0.000000 40 H 4.749330 4.297678 4.956321 2.472499 0.000000 41 H 8.221855 8.799217 10.075099 7.334954 5.453870 42 H 11.094847 12.217846 13.885725 11.573120 9.506577 43 H 9.717242 11.126731 13.088917 11.527804 9.235314 44 H 5.991100 7.010011 8.952286 8.233237 6.064798 45 H 4.836598 5.454936 7.246530 6.588115 4.546290 46 H 5.817450 6.900599 8.478538 6.388389 4.048845 47 H 5.391218 7.004365 8.906979 7.562712 5.165651 48 H 6.713314 8.126368 9.938704 8.091660 5.705586 41 42 43 44 45 41 H 0.000000 42 H 4.287684 0.000000 43 H 4.950550 2.519191 0.000000 44 H 4.471620 5.979320 4.534243 0.000000 45 H 4.539535 7.176153 6.085341 1.772346 0.000000 46 H 3.516887 6.436603 6.083847 4.762084 4.409165 47 H 4.911558 6.910982 6.008463 4.910406 4.851291 48 H 3.563227 5.173563 4.576295 4.425072 4.754846 46 47 48 46 H 0.000000 47 H 1.776164 0.000000 48 H 1.774329 1.771388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321796 0.0730463 0.0655530 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1304439416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0879826804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000514 0.000263 -0.000393 Rot= 1.000000 -0.000002 0.000016 0.000015 Ang= 0.00 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2044 1041. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3139 1517. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390354 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001531 0.000033771 -0.000023947 2 9 0.000001281 0.000003497 0.000000017 3 9 0.000000812 -0.000000548 -0.000002005 4 8 0.000001971 0.000004711 -0.000006035 5 7 0.000009758 -0.000011158 -0.000012587 6 7 -0.000001163 0.000003006 0.000001943 7 7 0.000003490 0.000000973 0.000000981 8 7 -0.000005648 0.000020285 0.000002241 9 7 0.029604189 -0.017259658 0.026606760 10 6 0.000001380 -0.000000049 -0.000000267 11 6 -0.000002198 0.000002867 0.000006601 12 6 0.000000247 0.000004462 0.000005036 13 6 -0.000006113 0.000008267 0.000004187 14 6 -0.000000084 0.000012771 0.000007274 15 6 0.000009729 0.000003586 0.000000163 16 6 -0.000027851 -0.000001566 -0.000011879 17 6 0.000013329 -0.000025820 -0.000009305 18 6 -0.000022732 0.000008358 0.000011616 19 6 -0.029026421 0.016918604 -0.026091005 20 6 0.000061401 -0.000038092 0.000052637 21 6 -0.000046835 0.000069763 -0.000131404 22 6 0.000361592 -0.000159766 -0.000173881 23 6 -0.000665353 0.000387464 -0.000604581 24 6 -0.000086981 -0.000005887 0.000424337 25 6 -0.000140856 0.000037051 -0.000041405 26 6 -0.000005653 -0.000012169 -0.000003371 27 6 0.000004241 0.000010513 0.000002833 28 6 -0.000002634 0.000001622 0.000001219 29 6 0.000000219 0.000000820 -0.000000017 30 6 0.000000102 0.000003156 0.000001555 31 6 -0.000002404 -0.000002400 -0.000000284 32 1 0.000001983 -0.000002047 -0.000000688 33 1 0.000002486 -0.000002613 -0.000001825 34 1 -0.000008101 -0.000009162 0.000006876 35 1 -0.000006777 -0.000009893 -0.000004742 36 1 0.000003774 -0.000005253 -0.000003214 37 1 -0.000016018 0.000010398 -0.000012349 38 1 0.000000312 -0.000002150 0.000012564 39 1 0.000010536 -0.000008675 -0.000004517 40 1 -0.000013674 0.000008312 -0.000012541 41 1 -0.000001430 -0.000000713 -0.000000046 42 1 -0.000000451 0.000001485 0.000000422 43 1 -0.000000447 0.000001155 0.000000712 44 1 0.000000161 0.000000629 0.000003196 45 1 0.000002515 -0.000002799 -0.000000526 46 1 -0.000001537 0.000000471 0.000000211 47 1 -0.000001782 0.000002206 0.000001088 48 1 -0.000000831 0.000000217 -0.000002048 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604189 RMS 0.005064262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043384611 RMS 0.002691333 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312139 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27644 R2 3.24700 0.00004 0.00000 0.00004 0.00004 3.24704 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65274 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84018 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55534 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46163 0.00002 0.00000 0.00002 0.00002 2.46165 R14 2.60711 0.00001 0.00000 0.00002 0.00002 2.60712 R15 2.15953 0.04338 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95540 -0.00001 0.00000 -0.00001 -0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78685 0.00006 0.00000 0.00007 0.00007 2.78692 R32 2.71224 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64596 -0.00012 0.00000 -0.00013 -0.00013 2.64583 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61822 0.00015 0.00000 0.00017 0.00017 2.61839 R36 2.04930 0.00001 0.00000 0.00002 0.00002 2.04932 R37 2.64501 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64392 -0.00030 0.00000 -0.00035 -0.00035 2.64357 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61952 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04760 0.00001 0.00000 0.00001 0.00001 2.04761 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86190 -0.00001 0.00000 -0.00001 -0.00001 1.86189 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11149 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25691 0.00000 0.00000 0.00000 0.00000 2.25691 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95811 0.00002 0.00000 0.00003 0.00003 1.95814 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90187 0.00000 0.00000 0.00000 0.00000 1.90187 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91430 A22 1.92944 -0.00001 0.00000 -0.00001 -0.00001 1.92944 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A25 1.90788 0.00000 0.00000 0.00000 0.00000 1.90787 A26 1.92732 0.00001 0.00000 0.00001 0.00001 1.92733 A27 1.94379 0.00000 0.00000 0.00000 0.00000 1.94379 A28 1.92697 -0.00001 0.00000 -0.00002 -0.00002 1.92696 A29 1.88472 0.00001 0.00000 0.00001 0.00001 1.88472 A30 1.91492 0.00001 0.00000 0.00001 0.00001 1.91492 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88966 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14504 0.00001 0.00000 0.00002 0.00002 2.14506 A41 2.15346 -0.00001 0.00000 -0.00001 -0.00001 2.15345 A42 1.92606 0.00002 0.00000 0.00002 0.00002 1.92607 A43 2.10997 0.00000 0.00000 -0.00001 -0.00001 2.10996 A44 2.24694 -0.00001 0.00000 -0.00001 -0.00001 2.24693 A45 1.99283 -0.00003 0.00000 -0.00003 -0.00003 1.99280 A46 2.08173 0.00001 0.00000 0.00001 0.00001 2.08174 A47 2.20858 0.00002 0.00000 0.00002 0.00002 2.20860 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11357 A49 2.09053 0.00005 0.00000 0.00005 0.00005 2.09058 A50 2.07913 -0.00009 0.00000 -0.00010 -0.00010 2.07903 A51 2.10653 -0.00001 0.00000 -0.00001 -0.00001 2.10651 A52 2.10010 -0.00001 0.00000 -0.00002 -0.00002 2.10009 A53 2.07641 0.00003 0.00000 0.00003 0.00003 2.07644 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08827 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09526 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09345 0.00003 0.00000 0.00003 0.00003 2.09349 A59 2.09786 -0.00007 0.00000 -0.00008 -0.00008 2.09778 A60 2.08834 0.00009 0.00000 0.00011 0.00011 2.08845 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10629 -0.00001 0.00000 -0.00001 -0.00001 2.10627 A64 2.08504 -0.00001 0.00000 -0.00001 -0.00001 2.08502 A65 2.09185 0.00002 0.00000 0.00003 0.00003 2.09187 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14104 0.00002 0.00000 0.00002 0.00002 3.14106 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14234 D1 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D2 3.12738 0.00000 0.00000 0.00000 0.00000 3.12739 D3 0.00798 0.00000 0.00000 0.00000 0.00000 0.00798 D4 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D5 1.25119 0.00000 0.00000 0.00000 0.00000 1.25120 D6 -0.86310 0.00001 0.00000 0.00001 0.00001 -0.86309 D7 -2.96348 0.00000 0.00000 0.00000 0.00000 -2.96348 D8 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D9 3.08550 0.00000 0.00000 0.00000 0.00000 3.08551 D10 -0.00669 0.00000 0.00000 0.00000 0.00000 -0.00669 D11 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D12 -3.08006 0.00000 0.00000 0.00000 0.00000 -3.08006 D13 0.06835 0.00000 0.00000 -0.00001 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-1.06608 0.00000 0.00000 0.00000 0.00000 -1.06608 D52 -2.13123 -0.00001 0.00000 -0.00001 -0.00001 -2.13123 D53 1.04270 0.00000 0.00000 0.00000 0.00000 1.04270 D54 1.00562 0.00000 0.00000 -0.00001 -0.00001 1.00561 D55 3.10246 -0.00001 0.00000 -0.00001 -0.00001 3.10246 D56 -1.08954 -0.00001 0.00000 -0.00001 -0.00001 -1.08955 D57 -1.13324 0.00001 0.00000 0.00001 0.00001 -1.13323 D58 0.96361 0.00001 0.00000 0.00001 0.00001 0.96362 D59 3.05479 0.00001 0.00000 0.00001 0.00001 3.05480 D60 3.08339 0.00000 0.00000 0.00000 0.00000 3.08339 D61 -1.10295 0.00000 0.00000 0.00000 0.00000 -1.10295 D62 0.98823 0.00000 0.00000 0.00000 0.00000 0.98823 D63 2.37265 -0.00001 0.00000 -0.00002 -0.00002 2.37263 D64 -0.78477 -0.00001 0.00000 -0.00001 -0.00001 -0.78478 D65 -1.76174 -0.00002 0.00000 -0.00002 -0.00002 -1.76176 D66 1.36403 -0.00001 0.00000 -0.00001 -0.00001 1.36402 D67 0.31280 -0.00001 0.00000 -0.00002 -0.00002 0.31279 D68 -2.84461 -0.00001 0.00000 -0.00001 -0.00001 -2.84462 D69 -0.01447 0.00000 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-3.11580 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13859 -0.00001 0.00000 -0.00001 -0.00001 3.13859 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D93 3.14107 0.00000 0.00000 0.00001 0.00001 3.14108 D94 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D95 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D96 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D99 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D100 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D101 -3.10937 0.00000 0.00000 0.00000 0.00000 -3.10937 D102 0.02620 0.00000 0.00000 0.00000 0.00000 0.02621 D103 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.13720 0.00000 0.00000 0.00000 0.00000 3.13720 D105 -0.02285 0.00000 0.00000 0.00000 0.00000 -0.02285 D106 3.10818 0.00000 0.00000 0.00000 0.00000 3.10817 D107 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D108 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13214 0.00000 0.00000 0.00000 0.00000 3.13213 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D124 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032971 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.066108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994224 7.923312 6.673350 2 9 0 -2.011387 10.813559 2.837769 3 9 0 2.402375 9.474206 -0.007847 4 8 0 1.072049 8.392562 4.463175 5 7 0 1.121191 11.163015 5.087108 6 7 0 2.148234 10.897661 5.925737 7 7 0 2.715162 12.532989 4.470076 8 7 0 -0.511007 7.359746 6.485576 9 7 0 3.796268 4.286807 11.989603 10 6 0 3.075152 11.743783 5.516821 11 6 0 1.479741 12.133110 4.227818 12 6 0 -0.103726 10.394686 5.143119 13 6 0 -0.065424 9.168478 4.189889 14 6 0 -1.365873 8.318626 4.370017 15 6 0 -1.374832 7.103645 3.431124 16 6 0 -1.498888 7.858263 5.798219 17 6 0 -2.210308 7.233307 8.037824 18 6 0 -0.891135 7.007777 7.764248 19 6 0 2.998670 4.752074 11.272338 20 6 0 0.109968 6.432105 8.681505 21 6 0 -0.113013 6.393213 10.063199 22 6 0 0.828430 5.840210 10.916278 23 6 0 2.018426 5.322782 10.392080 24 6 0 2.256999 5.364354 9.014283 25 6 0 1.306233 5.916150 8.169836 26 6 0 0.058463 9.653599 2.748127 27 6 0 1.182634 9.327599 1.991615 28 6 0 1.305829 9.803444 0.696361 29 6 0 0.344367 10.605116 0.103734 30 6 0 -0.782842 10.936656 0.847157 31 6 0 -0.904285 10.459880 2.141016 32 1 0 4.043170 11.797947 5.994342 33 1 0 0.818137 12.512093 3.462223 34 1 0 0.912297 7.953701 5.317650 35 1 0 -2.220835 8.956358 4.134783 36 1 0 -2.759103 7.018349 8.942512 37 1 0 -1.020431 6.812777 10.483427 38 1 0 0.650283 5.815519 11.985142 39 1 0 3.180203 4.964088 8.611159 40 1 0 1.485171 5.944660 7.101542 41 1 0 1.957031 8.707955 2.423212 42 1 0 0.475698 10.960004 -0.911178 43 1 0 -1.566965 11.560628 0.435337 44 1 0 -0.942566 11.046480 4.896862 45 1 0 -0.212424 10.059165 6.174872 46 1 0 -0.494315 6.483309 3.610798 47 1 0 -2.270351 6.500800 3.598460 48 1 0 -1.367611 7.426460 2.387662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902160 0.000000 3 F 8.727367 5.419658 0.000000 4 O 4.651843 4.243908 4.788503 0.000000 5 N 5.472520 3.872299 5.518340 2.840267 0.000000 6 N 5.987533 5.181223 6.107227 3.093992 1.352230 7 N 7.661633 5.287829 5.431922 4.454549 2.190503 8 N 2.553279 5.242754 7.424505 2.768191 4.368596 9 N 9.359353 12.652408 13.144993 8.995872 10.103598 10 C 7.264357 5.823703 6.010454 4.043918 2.083244 11 C 6.612063 3.982641 5.085457 3.770053 1.344627 12 C 4.099301 3.021467 5.801748 2.419354 1.447028 13 C 4.036816 2.884665 4.878984 1.403772 2.488219 14 C 2.848357 2.998194 5.890735 2.440822 3.845810 15 C 3.715684 3.810608 5.631463 2.951892 5.044889 16 C 1.733815 4.214344 7.179242 2.945765 4.276900 17 C 1.718260 6.316514 9.541032 4.989575 5.937021 18 C 2.539930 6.325278 8.794085 4.082745 5.336903 19 C 8.192814 11.531879 12.243229 7.957997 9.103963 20 C 3.986526 7.605692 9.487589 4.750084 6.026920 21 C 4.704642 8.680445 10.828003 6.063170 7.002553 22 C 6.079016 9.902579 11.619799 6.943802 7.899188 23 C 6.761536 10.171315 11.204473 6.743226 7.940786 24 C 6.293137 9.276976 9.915182 5.593454 7.094873 25 C 4.976152 7.963803 8.985309 4.463943 6.088270 26 C 5.264994 2.374410 3.622361 2.357745 2.979692 27 C 6.429371 3.622959 2.346723 2.644832 3.599251 28 C 7.599326 4.075523 1.344142 4.029160 4.600129 29 C 7.842073 3.614965 2.350916 4.942635 5.074320 30 C 6.922065 2.342437 3.607686 4.794646 4.653361 31 C 5.598578 1.355075 4.064870 3.684036 3.643681 32 H 8.062181 6.898597 6.642157 4.771654 3.124767 33 H 6.775127 3.358746 4.876469 4.246989 2.133567 34 H 4.135184 4.782941 5.735258 0.973780 3.224357 35 H 2.847742 2.274931 6.229255 3.356902 4.116479 36 H 2.454249 7.227074 10.619841 6.052326 6.862877 37 H 4.432362 8.685870 11.351900 6.566401 7.254748 38 H 6.777932 10.758221 12.660474 7.962350 8.740728 39 H 7.115873 9.721160 9.758762 5.779664 7.421938 40 H 4.915627 7.356076 7.990142 3.622689 5.605502 41 H 6.572234 4.511515 2.587570 2.245911 3.717834 42 H 8.876200 4.501294 2.595320 5.985906 6.036333 43 H 7.360703 2.554859 4.506132 5.764071 5.387324 44 H 4.137558 2.331629 6.141404 3.360066 2.075782 45 H 3.542423 3.865442 6.738350 2.712443 2.044564 46 H 4.207419 4.652972 5.516418 2.612525 5.166139 47 H 3.464459 4.386981 6.609157 3.936766 5.954399 48 H 4.610841 3.476993 4.913708 3.345602 5.238606 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.461146 6.421281 0.000000 9 N 9.120849 11.212119 7.634781 0.000000 10 C 1.319966 1.359454 5.746199 9.900677 0.000000 11 C 2.203666 1.320930 5.643186 11.277237 2.087688 12 C 2.436555 3.601591 3.343491 9.969478 3.473468 13 C 3.302049 4.373797 2.956389 9.978923 4.272723 14 C 4.628243 5.867343 2.475043 10.047952 5.724470 15 C 5.747143 6.876427 3.184566 10.388571 6.758947 16 C 4.749284 6.432359 1.302647 8.895348 6.008185 17 C 6.073327 8.066952 2.305013 7.770288 7.391613 18 C 5.267741 7.374613 1.379631 6.872339 6.573592 19 C 8.190093 10.338945 6.483121 1.169233 9.056259 20 C 5.629386 7.857732 2.463378 5.397649 6.857220 21 C 6.520881 8.773736 3.727193 4.840501 7.711196 22 C 7.226701 9.481908 4.871776 3.517549 8.309878 23 C 7.144533 9.356424 5.080160 2.605004 8.131057 24 C 6.337858 8.499945 4.247093 3.518947 7.321115 25 C 5.528146 7.710763 2.867587 4.842071 6.642956 26 C 4.001505 4.279492 4.422056 11.321595 4.597276 27 C 4.344513 4.331967 5.190044 11.497845 4.674040 28 C 5.408635 4.865959 6.541220 12.812996 5.489285 29 C 6.102067 5.329381 7.210548 13.896421 6.168894 30 C 5.863847 5.282978 6.682811 13.760191 6.110755 31 C 4.881970 4.777310 5.351701 12.537810 5.374047 32 H 2.099048 2.151112 6.378045 9.613601 1.080750 33 H 3.231787 2.148233 6.119965 12.216416 3.147346 34 H 3.250264 4.993855 1.934587 8.141152 4.368333 35 H 5.105383 6.104816 3.316460 10.941134 6.142250 36 H 6.944923 8.965574 3.347689 7.727805 8.252492 37 H 6.891971 9.101422 4.067124 5.643552 8.108995 38 H 8.049125 10.289040 5.829104 3.497742 9.102938 39 H 6.594221 8.640203 4.886953 3.500304 7.453203 40 H 5.133653 7.200248 2.523214 5.655332 6.218457 41 H 4.135100 4.404010 4.940818 10.697905 4.476255 42 H 7.038797 6.037166 8.285374 14.899258 6.977868 43 H 6.662336 5.963322 7.440958 14.668804 6.885076 44 H 3.260947 3.971250 4.037607 10.883782 4.124638 45 H 2.517509 4.194865 2.733597 9.121448 3.752216 46 H 5.641676 6.902009 3.005457 9.666338 6.636761 47 H 6.653758 7.874157 3.488340 10.588527 7.729384 48 H 6.076873 6.861641 4.187019 11.345499 6.940393 11 12 13 14 15 11 C 0.000000 12 C 2.523343 0.000000 13 C 3.343354 1.553609 0.000000 14 C 4.761095 2.549652 1.563925 0.000000 15 C 5.837707 3.921427 2.560041 1.535506 0.000000 16 C 5.441755 2.968008 2.521548 1.506448 2.487564 17 C 7.220850 4.776120 4.811654 3.917115 4.683643 18 C 6.663065 4.354479 4.257519 3.669401 4.361091 19 C 10.315624 8.889952 8.891252 8.911316 9.281273 20 C 7.362952 5.316756 5.262425 4.932139 5.497463 21 C 8.338762 6.341850 6.496163 6.139152 6.788322 22 C 9.206535 7.412256 7.557821 7.335601 7.904313 23 C 9.201569 7.601272 7.589400 7.529529 7.946105 24 C 8.326490 6.772236 6.568088 6.589547 6.883821 25 C 7.363436 5.586258 5.319685 5.229786 5.572579 26 C 3.218306 2.512270 1.526227 2.537994 3.003845 27 C 3.599968 3.567265 2.532860 3.629010 3.682227 28 C 4.234238 4.702135 3.806344 4.778957 4.685487 29 C 4.542235 5.063642 4.350692 5.133627 5.127131 30 C 4.240242 4.382947 3.849026 4.427703 4.660399 31 C 3.583018 3.107695 2.563062 3.125137 3.626308 32 H 3.131152 4.459873 5.201029 6.633389 7.613232 33 H 1.080502 2.856337 3.534111 4.814474 5.836214 34 H 4.356281 2.649749 1.924439 2.494240 3.084240 35 H 4.877978 2.750941 2.166524 1.092243 2.154855 36 H 8.145976 5.734638 5.870808 4.953738 5.683211 37 H 8.584256 6.495330 6.787487 6.305608 7.067191 38 H 10.038727 8.267441 8.515899 8.265625 8.884345 39 H 8.573222 7.232074 6.910761 7.064490 7.222106 40 H 6.823140 5.114954 4.612491 4.607103 4.795293 41 H 3.900781 3.806531 2.724620 3.870829 3.832885 42 H 5.365963 6.108178 5.433532 6.185409 6.095208 43 H 4.898271 5.065935 4.698262 5.102228 5.373673 44 H 2.737874 1.090473 2.189996 2.810328 4.228616 45 H 3.309938 1.090369 2.180617 2.759968 4.196957 46 H 6.016465 4.218938 2.780184 2.168966 1.091975 47 H 6.795748 4.716204 3.511124 2.172066 1.092418 48 H 5.800529 4.242678 2.824595 2.173867 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431567 0.000000 18 C 2.226648 1.365989 0.000000 19 C 7.735788 6.614533 5.703111 0.000000 20 C 3.596621 2.537702 1.474777 4.228417 0.000000 21 C 4.717741 3.034230 2.503665 3.719936 1.400111 22 C 5.973565 4.411366 3.775634 2.453724 2.420896 23 C 6.316940 5.203347 4.267348 1.435771 2.792647 24 C 5.537990 4.939969 3.764861 2.454338 2.420862 25 C 4.155126 3.757445 2.486881 3.720878 1.399666 26 C 3.866734 6.243879 5.750094 10.263134 6.751715 27 C 4.882596 7.242566 6.557849 10.505486 7.368116 28 C 6.138332 8.536153 7.911854 11.842015 8.749773 29 C 6.585586 8.991398 8.552823 12.885694 9.541861 30 C 5.873861 8.213291 7.955751 12.697767 9.081030 31 C 4.527372 6.847541 6.598327 11.453957 7.747882 32 H 6.802498 8.007356 7.101103 8.865243 7.175178 33 H 5.699440 7.614013 7.192116 11.223659 8.044170 34 H 2.460460 4.203448 3.183234 7.075427 3.778162 35 H 2.119914 4.266467 4.328750 9.791011 5.698875 36 H 3.490012 1.079743 2.208557 6.611810 2.939962 37 H 4.824224 2.752023 2.729227 4.584981 2.160934 38 H 6.860741 5.076852 4.649021 2.674682 3.403841 39 H 6.179221 5.876707 4.633543 2.675776 3.403875 40 H 3.776921 4.024152 2.686303 4.594396 2.150597 41 H 4.904694 7.145989 6.287234 9.748899 6.910670 42 H 7.650869 10.059202 9.630750 13.904742 10.613915 43 H 6.517104 8.771397 8.654371 13.588304 9.854600 44 H 3.359564 5.100305 4.953350 9.787726 6.060018 45 H 2.576981 3.930344 3.506813 8.028729 4.420714 46 H 2.772088 4.806837 4.205196 8.596354 5.106843 47 H 2.697554 4.499791 4.417357 9.471484 5.613197 48 H 3.440289 5.715923 5.413871 10.254473 6.540982 21 22 23 24 25 21 C 0.000000 22 C 1.385594 0.000000 23 C 2.407700 1.399502 0.000000 24 C 2.788500 2.425868 1.398918 0.000000 25 C 2.413850 2.788729 2.407837 1.386191 0.000000 26 C 8.010605 9.047291 9.001525 7.905434 6.702266 27 C 8.685609 9.588376 9.343711 8.135075 7.058589 28 C 10.068785 10.971866 10.704723 9.476184 8.424006 29 C 10.823135 11.825809 11.685700 10.512926 9.379423 30 C 10.296941 11.399876 11.422270 10.343749 9.120929 31 C 8.940071 10.067218 10.149486 9.121398 7.866291 32 H 7.939811 8.369864 8.085014 7.328135 6.842450 33 H 9.048791 10.003853 10.057327 9.164381 8.118271 34 H 5.099668 5.984857 5.821950 4.709356 3.527288 35 H 6.794022 8.062075 8.386177 7.534122 6.161551 36 H 2.940838 4.260769 5.272663 5.282247 4.282386 37 H 1.084451 2.133432 3.385717 3.872708 3.401472 38 H 2.147141 1.083889 2.156954 3.407505 3.872591 39 H 3.872479 3.407639 2.156402 1.083987 2.147779 40 H 3.395114 3.872264 3.390978 2.142674 1.083551 41 H 8.246970 9.034925 8.658292 7.396747 6.421946 42 H 11.901223 12.892844 12.724855 11.532524 10.420895 43 H 11.023243 12.178310 12.284238 11.252325 9.996893 44 H 7.002292 8.153223 8.469098 7.712129 6.487661 45 H 5.344920 6.431476 6.722712 6.016773 4.842599 46 H 6.464285 7.452065 7.324375 6.165990 4.934416 47 H 6.816049 7.974289 8.120012 7.149793 5.833630 48 H 7.845731 8.948524 8.942115 7.829571 6.547061 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385383 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381063 1.390394 0.000000 31 C 1.394832 2.378994 2.720761 2.393897 1.384246 32 H 5.569025 5.505190 6.288059 7.057142 7.108146 33 H 3.042701 3.526550 3.901874 3.891075 3.447275 34 H 3.197051 3.608766 4.993268 5.876858 5.635320 35 H 2.757564 4.039133 4.997766 5.054505 4.098524 36 H 7.297508 8.317747 9.606219 10.030973 9.208340 37 H 8.310785 9.126265 10.494867 11.134744 10.484300 38 H 10.020157 10.606069 11.990407 12.814120 12.342391 39 H 8.130924 8.176116 9.464495 10.594312 10.566789 40 H 5.894400 6.135728 7.479888 8.484727 8.317527 41 H 2.145780 1.081631 2.146200 3.402923 3.867553 42 H 3.907850 3.404513 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377688 2.162441 1.083413 44 H 2.749407 3.988921 4.923883 4.982476 4.054341 45 H 3.461278 4.470014 5.690745 6.121013 5.429542 46 H 3.331741 3.677485 4.770509 5.476512 5.249120 47 H 4.010807 4.742979 5.667336 5.991266 5.427631 48 H 2.669039 3.205454 3.956998 4.272124 3.877704 31 32 33 34 35 31 C 0.000000 32 H 6.412165 0.000000 33 H 2.987290 4.162027 0.000000 34 H 4.435302 5.003849 4.922440 0.000000 35 H 2.822940 7.125331 4.725563 3.495855 0.000000 36 H 7.845052 8.820838 8.544674 5.243442 5.211513 37 H 9.105530 8.404990 9.228210 5.632264 6.807436 38 H 10.995162 9.120899 10.840315 7.006848 8.929519 39 H 9.420697 7.368451 9.437335 4.992834 8.071392 40 H 7.120641 6.483072 7.537955 2.747126 5.621962 41 H 3.366898 5.162654 4.104643 3.168302 4.521697 42 H 3.386793 7.817622 4.653266 6.930135 6.061981 43 H 2.135447 7.901422 3.969387 6.556954 4.571179 44 H 2.817845 5.160110 2.703014 3.630821 2.565803 45 H 4.112328 4.600655 3.799655 2.536298 3.067876 46 H 4.259278 7.383456 6.171778 2.655928 3.061274 47 H 4.434478 8.582573 6.759657 3.898176 2.513932 48 H 3.078497 7.835470 5.638780 3.749772 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.332307 0.000000 38 H 4.725284 2.457836 0.000000 39 H 6.293261 4.956649 4.302231 0.000000 40 H 4.749299 4.297536 4.956134 2.472569 0.000000 41 H 8.221798 8.799093 10.074933 7.335079 5.453918 42 H 11.094855 12.217812 13.885650 11.573256 9.506650 43 H 9.717280 11.126765 13.088944 11.527967 9.235417 44 H 5.991072 7.009994 8.952309 8.233391 6.064907 45 H 4.836525 5.454865 7.246518 6.588264 4.546394 46 H 5.817449 6.900607 8.478542 6.388562 4.048926 47 H 5.391255 7.004455 8.907084 7.562881 5.165735 48 H 6.713335 8.126411 9.938745 8.091836 5.705678 41 42 43 44 45 41 H 0.000000 42 H 4.287684 0.000000 43 H 4.950549 2.519191 0.000000 44 H 4.471611 5.979321 4.534250 0.000000 45 H 4.539522 7.176151 6.085347 1.772346 0.000000 46 H 3.516888 6.436613 6.083856 4.762081 4.409159 47 H 4.911567 6.911014 6.008491 4.910404 4.851281 48 H 3.563248 5.173593 4.576315 4.425075 4.754846 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774329 1.771389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320330 0.0729945 0.0655018 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2516967746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.2092455724 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000576 -0.000234 0.000354 Rot= 1.000000 0.000001 -0.000015 -0.000017 Ang= 0.00 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3089 1620. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1220 609. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438306 A.U. after 11 cycles NFock= 11 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 0.000007458 0.000008874 0.000021577 2 9 0.000000715 0.000001972 0.000002196 3 9 -0.000002228 0.000000173 0.000000334 4 8 -0.000002465 -0.000002106 0.000004213 5 7 0.000007371 -0.000013117 -0.000011871 6 7 -0.000000197 0.000001468 0.000003617 7 7 0.000000040 -0.000000678 0.000000813 8 7 0.000007131 0.000004014 0.000003939 9 7 -0.015242735 0.008883367 -0.013703257 10 6 0.000001223 -0.000000949 0.000000643 11 6 -0.000000889 0.000005876 0.000004223 12 6 0.000003098 0.000007270 0.000004486 13 6 -0.000001319 0.000014321 0.000002363 14 6 -0.000000906 0.000017092 0.000003557 15 6 0.000008373 -0.000002121 0.000003065 16 6 0.000008979 -0.000015020 0.000000751 17 6 -0.000015139 -0.000014414 -0.000004445 18 6 0.000014573 0.000009516 -0.000001718 19 6 0.014945622 -0.008714522 0.013432855 20 6 -0.000035075 0.000009107 -0.000028833 21 6 0.000041502 -0.000000411 0.000071888 22 6 -0.000186198 0.000077498 0.000088253 23 6 0.000341675 -0.000201916 0.000309607 24 6 0.000045846 0.000004077 -0.000219792 25 6 0.000055031 -0.000057388 0.000015711 26 6 -0.000008038 -0.000012818 -0.000005633 27 6 0.000004870 0.000009313 0.000003919 28 6 0.000000708 0.000000687 -0.000000314 29 6 -0.000000910 0.000001169 0.000000626 30 6 0.000001001 0.000002747 0.000001307 31 6 -0.000002061 -0.000002163 -0.000000769 32 1 0.000001775 -0.000002118 -0.000000662 33 1 0.000002658 -0.000002331 -0.000001762 34 1 0.000001641 -0.000001087 -0.000006927 35 1 -0.000007053 -0.000009467 -0.000003484 36 1 -0.000002067 -0.000003675 0.000000523 37 1 0.000009316 -0.000004358 0.000005741 38 1 0.000001154 -0.000000074 -0.000007267 39 1 -0.000008086 -0.000001532 -0.000000195 40 1 0.000006554 -0.000002575 0.000005170 41 1 -0.000000859 -0.000000617 -0.000000844 42 1 -0.000000507 0.000001443 0.000000626 43 1 -0.000000399 0.000001107 0.000000857 44 1 0.000000032 0.000000399 0.000003124 45 1 0.000003365 -0.000000362 0.000000684 46 1 -0.000001729 0.000000743 -0.000000213 47 1 -0.000001615 0.000001533 -0.000000190 48 1 -0.000001235 0.000002054 0.000001509 ------------------------------------------------------------------- Cartesian Forces: Max 0.015242735 RMS 0.002607631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022339015 RMS 0.001385789 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312147 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24704 -0.00002 0.00000 -0.00004 -0.00004 3.24700 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65274 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84018 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55534 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46165 -0.00001 0.00000 -0.00002 -0.00002 2.46163 R14 2.60712 -0.00001 0.00000 -0.00002 -0.00002 2.60711 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 0.00000 0.00000 0.00001 0.00001 2.95540 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78692 -0.00003 0.00000 -0.00007 -0.00007 2.78685 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71224 R33 2.64583 0.00006 0.00000 0.00013 0.00013 2.64596 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61839 -0.00008 0.00000 -0.00017 -0.00017 2.61822 R36 2.04932 -0.00001 0.00000 -0.00001 -0.00001 2.04930 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64501 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64357 0.00016 0.00000 0.00035 0.00035 2.64392 R40 2.61952 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04761 0.00000 0.00000 -0.00001 -0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86189 0.00000 0.00000 0.00001 0.00001 1.86190 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11149 A5 2.25691 0.00000 0.00000 0.00000 0.00000 2.25691 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95814 -0.00001 0.00000 -0.00003 -0.00003 1.95811 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90187 0.00000 0.00000 0.00000 0.00000 1.90187 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85917 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91430 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92944 0.00000 0.00000 0.00001 0.00001 1.92944 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A25 1.90787 0.00000 0.00000 0.00000 0.00000 1.90788 A26 1.92733 0.00000 0.00000 0.00000 0.00000 1.92732 A27 1.94379 0.00000 0.00000 0.00000 0.00000 1.94378 A28 1.92696 0.00001 0.00000 0.00001 0.00001 1.92697 A29 1.88472 0.00000 0.00000 0.00000 0.00000 1.88472 A30 1.91492 0.00000 0.00000 -0.00001 -0.00001 1.91492 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88966 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14506 -0.00001 0.00000 -0.00001 -0.00001 2.14504 A41 2.15345 0.00000 0.00000 0.00001 0.00001 2.15346 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3.10817 D107 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D108 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D124 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 Item Value Threshold Converged? Maximum Force 0.022339 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032981 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-6.406616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993633 7.922872 6.673982 2 9 0 -2.011343 10.813127 2.838347 3 9 0 2.402293 9.474205 -0.007666 4 8 0 1.072455 8.392412 4.463467 5 7 0 1.121422 11.162865 5.087397 6 7 0 2.148559 10.897600 5.925939 7 7 0 2.715221 12.532975 4.470228 8 7 0 -0.510398 7.359424 6.486011 9 7 0 3.778815 4.297417 11.973164 10 6 0 3.075368 11.743801 5.516943 11 6 0 1.479815 12.132991 4.228075 12 6 0 -0.103426 10.394438 5.143519 13 6 0 -0.065110 9.168232 4.190284 14 6 0 -1.365479 8.318273 4.370526 15 6 0 -1.374416 7.103291 3.431633 16 6 0 -1.498349 7.857890 5.798735 17 6 0 -2.209606 7.232914 8.038388 18 6 0 -0.890443 7.007450 7.764697 19 6 0 2.999230 4.752139 11.272158 20 6 0 0.110717 6.431832 8.681866 21 6 0 -0.112216 6.393028 10.063641 22 6 0 0.829188 5.840113 10.916674 23 6 0 2.019271 5.322609 10.392271 24 6 0 2.257808 5.364102 9.014278 25 6 0 1.306973 5.915848 8.170017 26 6 0 0.058606 9.653362 2.748512 27 6 0 1.182743 9.327471 1.991900 28 6 0 1.305779 9.803335 0.696639 29 6 0 0.344188 10.604920 0.104101 30 6 0 -0.782987 10.936350 0.847624 31 6 0 -0.904270 10.459556 2.141491 32 1 0 4.043423 11.798048 5.994382 33 1 0 0.818114 12.511917 3.462535 34 1 0 0.912826 7.953532 5.317947 35 1 0 -2.220509 8.955939 4.135364 36 1 0 -2.758324 7.017925 8.943118 37 1 0 -1.019602 6.812618 10.483892 38 1 0 0.651124 5.815473 11.985545 39 1 0 3.180963 4.963822 8.611078 40 1 0 1.485776 5.944334 7.101706 41 1 0 1.957236 8.707899 2.423427 42 1 0 0.475396 10.959826 -0.910821 43 1 0 -1.567205 11.560250 0.435877 44 1 0 -0.942342 11.046163 4.897338 45 1 0 -0.212000 10.058909 6.175283 46 1 0 -0.493834 6.483026 3.611236 47 1 0 -2.269872 6.500374 3.599040 48 1 0 -1.367304 7.426111 2.388173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902098 0.000000 3 F 8.727375 5.419657 0.000000 4 O 4.651872 4.243900 4.788504 0.000000 5 N 5.472521 3.872306 5.518321 2.840264 0.000000 6 N 5.987546 5.181229 6.107217 3.093993 1.352231 7 N 7.661632 5.287846 5.431899 4.454548 2.190501 8 N 2.553284 5.242743 7.424548 2.768244 4.368653 9 N 9.332272 12.626372 13.123804 8.971562 10.080174 10 C 7.264366 5.823715 6.010441 4.043919 2.083243 11 C 6.612057 3.982658 5.085431 3.770051 1.344628 12 C 4.099299 3.021467 5.801737 2.419354 1.447026 13 C 4.036821 2.884655 4.878984 1.403773 2.488218 14 C 2.848358 2.998167 5.890742 2.440830 3.845814 15 C 3.715697 3.810584 5.631478 2.951895 5.044888 16 C 1.733827 4.214319 7.179260 2.945791 4.276922 17 C 1.718238 6.316459 9.541068 4.989631 5.937054 18 C 2.539894 6.325229 8.794124 4.082794 5.336948 19 C 8.192142 11.531287 12.242903 7.957533 9.103562 20 C 3.986450 7.605629 9.487641 4.750127 6.026974 21 C 4.704548 8.680371 10.828095 6.063245 7.002587 22 C 6.078839 9.902467 11.619918 6.943867 7.899213 23 C 6.761379 10.171205 11.204515 6.743209 7.940807 24 C 6.293005 9.276833 9.915104 5.593353 7.094886 25 C 4.976091 7.963747 8.985328 4.463953 6.088363 26 C 5.264986 2.374408 3.622359 2.357744 2.979692 27 C 6.429378 3.622958 2.346721 2.644833 3.599240 28 C 7.599323 4.075523 1.344141 4.029161 4.600116 29 C 7.842051 3.614966 2.350915 4.942634 5.074311 30 C 6.922027 2.342439 3.607685 4.794644 4.653360 31 C 5.598542 1.355076 4.064868 3.684033 3.643684 32 H 8.062196 6.898609 6.642148 4.771657 3.124766 33 H 6.775112 3.358768 4.876433 4.246985 2.133568 34 H 4.135238 4.782934 5.735252 0.973773 3.224358 35 H 2.847724 2.274896 6.229253 3.356907 4.116479 36 H 2.454237 7.227017 10.619878 6.052384 6.862911 37 H 4.432254 8.685735 11.351925 6.566428 7.254709 38 H 6.777764 10.758090 12.660569 7.962399 8.740723 39 H 7.115753 9.721050 9.758720 5.779594 7.422005 40 H 4.915553 7.356032 7.990191 3.622737 5.605645 41 H 6.572259 4.511514 2.587569 2.245915 3.717819 42 H 8.876176 4.501295 2.595320 5.985905 6.036323 43 H 7.360651 2.554862 4.506131 5.764069 5.387325 44 H 4.137536 2.331633 6.141392 3.360066 2.075781 45 H 3.542434 3.865439 6.738343 2.712444 2.044561 46 H 4.207441 4.652952 5.516444 2.612530 5.166140 47 H 3.464477 4.386950 6.609169 3.936774 5.954402 48 H 4.610844 3.476970 4.913715 3.345595 5.238597 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.461213 6.421342 0.000000 9 N 9.098850 11.191501 7.608028 0.000000 10 C 1.319966 1.359454 5.746266 9.880600 0.000000 11 C 2.203668 1.320929 5.643241 11.254689 2.087688 12 C 2.436553 3.601588 3.343534 9.944320 3.473465 13 C 3.302051 4.373798 2.956422 9.953583 4.272725 14 C 4.628250 5.867347 2.475042 10.021534 5.724476 15 C 5.747146 6.876429 3.184549 10.362744 6.758951 16 C 4.749311 6.432381 1.302637 8.868427 6.008211 17 C 6.073381 8.066990 2.305034 7.743435 7.391666 18 C 5.267811 7.374671 1.379622 6.845249 6.573665 19 C 8.189774 10.338681 6.482487 1.142774 9.056027 20 C 5.629478 7.857817 2.463329 5.370597 6.857325 21 C 6.520955 8.773803 3.727185 4.814352 7.711286 22 C 7.226780 9.481993 4.871712 3.492332 8.309991 23 C 7.144604 9.356513 5.080031 2.578029 8.131167 24 C 6.337931 8.500021 4.246929 3.493750 7.321223 25 C 5.528291 7.710899 2.867512 4.815937 6.643120 26 C 4.001509 4.279496 4.422083 11.296916 4.597282 27 C 4.344510 4.331957 5.190083 11.474609 4.674035 28 C 5.408630 4.865947 6.541256 12.790272 5.489280 29 C 6.102066 5.329377 7.210571 13.872848 6.168894 30 C 5.863851 5.282985 6.682822 13.735469 6.110763 31 C 4.881976 4.777322 5.351710 12.512595 5.374057 32 H 2.099047 2.151112 6.378116 9.595588 1.080750 33 H 3.231789 2.148233 6.120011 12.193218 3.147347 34 H 3.250265 4.993852 1.934659 8.116217 4.368332 35 H 5.105386 6.104814 3.316456 10.914432 6.142252 36 H 6.944980 8.965613 3.347711 7.701722 8.252548 37 H 6.891971 9.101404 4.067105 5.618627 8.109003 38 H 8.049171 10.289088 5.829047 3.476650 9.103013 39 H 6.594357 8.640349 4.886815 3.479245 7.453384 40 H 5.133863 7.200445 2.523147 5.630406 6.218689 41 H 4.135092 4.403992 4.940870 10.675579 4.476244 42 H 7.038795 6.037160 8.285397 14.876066 6.977867 43 H 6.662341 5.963334 7.440961 14.643690 6.885086 44 H 3.260944 3.971247 4.037635 10.858278 4.124634 45 H 2.517501 4.194859 2.733645 9.095978 3.752208 46 H 5.641680 6.902014 3.005441 9.641279 6.636767 47 H 6.653765 7.874160 3.488311 10.562461 7.729390 48 H 6.076868 6.861635 4.187005 11.320041 6.940388 11 12 13 14 15 11 C 0.000000 12 C 2.523342 0.000000 13 C 3.343354 1.553610 0.000000 14 C 4.761098 2.549657 1.563929 0.000000 15 C 5.837708 3.921430 2.560042 1.535506 0.000000 16 C 5.441776 2.968028 2.521564 1.506449 2.487559 17 C 7.220877 4.776138 4.811675 3.917112 4.683645 18 C 6.663107 4.354499 4.257532 3.669375 4.361061 19 C 10.315266 8.889445 8.890725 8.910698 9.280653 20 C 7.363009 5.316766 5.262424 4.932086 5.497401 21 C 8.338800 6.341842 6.496176 6.139121 6.788310 22 C 9.206573 7.412217 7.557808 7.335523 7.904260 23 C 9.201611 7.601230 7.589341 7.529406 7.945969 24 C 8.326516 6.772184 6.567972 6.589368 6.883585 25 C 7.363535 5.586294 5.319669 5.229701 5.572445 26 C 3.218308 2.512271 1.526226 2.537992 3.003841 27 C 3.599954 3.567260 2.532861 3.629018 3.682237 28 C 4.234221 4.702127 3.806343 4.778961 4.685496 29 C 4.542225 5.063634 4.350689 5.133624 5.127131 30 C 4.240244 4.382943 3.849022 4.427692 4.660390 31 C 3.583026 3.107694 2.563057 3.125123 3.626295 32 H 3.131152 4.459870 5.201032 6.633397 7.613238 33 H 1.080502 2.856337 3.534110 4.814475 5.836212 34 H 4.356280 2.649757 1.924442 2.494256 3.084245 35 H 4.877976 2.750945 2.166525 1.092243 2.154858 36 H 8.146003 5.734656 5.870831 4.953739 5.683217 37 H 8.584213 6.495260 6.787450 6.305544 7.067159 38 H 10.038730 8.267381 8.515872 8.265544 8.884294 39 H 8.573308 7.232064 6.910677 7.064330 7.221873 40 H 6.823289 5.115025 4.612498 4.607015 4.795134 41 H 3.900762 3.806526 2.724624 3.870844 3.832904 42 H 5.365950 6.108169 5.433528 6.185406 6.095209 43 H 4.898278 5.065932 4.698257 5.102212 5.373659 44 H 2.737874 1.090473 2.189996 2.810330 4.228618 45 H 3.309936 1.090369 2.180620 2.759977 4.196963 46 H 6.016468 4.218940 2.780186 2.168967 1.091975 47 H 6.795750 4.716210 3.511127 2.172067 1.092418 48 H 5.800521 4.242674 2.824589 2.173863 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431569 0.000000 18 C 2.226613 1.365991 0.000000 19 C 7.735133 6.613886 5.702479 0.000000 20 C 3.596552 2.537655 1.474740 4.227824 0.000000 21 C 4.717692 3.034156 2.503657 3.719426 1.400181 22 C 5.973454 4.411201 3.775548 2.453394 2.420888 23 C 6.316794 5.203214 4.267233 1.435255 2.792569 24 C 5.537816 4.939899 3.764775 2.454023 2.420856 25 C 4.155038 3.757435 2.486869 3.720381 1.399735 26 C 3.866741 6.243888 5.750101 10.262641 6.751716 27 C 4.882613 7.242597 6.557879 10.505069 7.368148 28 C 6.138344 8.536174 7.911878 11.841620 8.749804 29 C 6.585588 8.991395 8.552826 12.885255 9.541867 30 C 5.873854 8.213268 7.955734 12.697266 9.081010 31 C 4.527364 6.847518 6.598308 11.453428 7.747855 32 H 6.802525 8.007420 7.101188 8.865105 7.175306 33 H 5.699456 7.614026 7.192143 11.223263 8.044207 34 H 2.460502 4.203530 3.183306 7.074930 3.778214 35 H 2.119912 4.266442 4.328711 9.790375 5.698808 36 H 3.490018 1.079745 2.208566 6.611176 2.939924 37 H 4.824158 2.751954 2.729224 4.584534 2.160999 38 H 6.860636 5.076708 4.648956 2.674547 3.403855 39 H 6.179067 5.876647 4.633478 2.675666 3.403891 40 H 3.776829 4.024134 2.686297 4.593969 2.150663 41 H 4.904721 7.146043 6.287286 9.748530 6.910729 42 H 7.650870 10.059197 9.630753 13.904319 10.613923 43 H 6.517090 8.771357 8.654340 13.587778 9.854565 44 H 3.359574 5.100295 4.953346 9.787188 6.060003 45 H 2.577007 3.930374 3.506840 8.028197 4.420723 46 H 2.772084 4.806857 4.205182 8.595766 5.106799 47 H 2.697546 4.499784 4.417313 9.470825 5.613112 48 H 3.440282 5.715919 5.413842 10.253875 6.540926 21 22 23 24 25 21 C 0.000000 22 C 1.385504 0.000000 23 C 2.407703 1.399682 0.000000 24 C 2.788703 2.426243 1.399102 0.000000 25 C 2.414045 2.788932 2.407845 1.386105 0.000000 26 C 8.010623 9.047295 9.001483 7.905318 6.702249 27 C 8.685671 9.588444 9.343711 8.134976 7.058592 28 C 10.068845 10.971936 10.704731 9.476089 8.424009 29 C 10.823159 11.825834 11.685682 10.512819 9.379411 30 C 10.296926 11.399847 11.422217 10.343627 9.120900 31 C 8.940048 10.067173 10.149418 9.121271 7.866257 32 H 7.939927 8.370021 8.085167 7.328291 6.842646 33 H 9.048808 10.003864 10.057344 9.164378 8.118343 34 H 5.099754 5.984921 5.821919 4.709244 3.527295 35 H 6.793959 8.061959 8.386043 7.533951 6.161469 36 H 2.940740 4.260564 5.272529 5.282213 4.282394 37 H 1.084443 2.133328 3.385746 3.872903 3.401642 38 H 2.147084 1.083881 2.157142 3.407873 3.872785 39 H 3.872673 3.408006 2.156596 1.083979 2.147726 40 H 3.395286 3.872461 3.391015 2.142576 1.083545 41 H 8.247068 9.035040 8.658321 7.396664 6.421969 42 H 11.901250 12.892877 12.724844 11.532419 10.420885 43 H 11.023204 12.178251 12.284168 11.252197 9.996854 44 H 7.002247 8.153139 8.469032 7.712066 6.487678 45 H 5.344902 6.431415 6.722656 6.016731 4.842644 46 H 6.464307 7.452057 7.324255 6.165743 4.934276 47 H 6.816016 7.974202 8.119845 7.149532 5.833466 48 H 7.845720 8.948480 8.941991 7.829341 6.546936 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442890 2.786028 2.381063 1.390394 0.000000 31 C 1.394831 2.378995 2.720761 2.393896 1.384245 32 H 5.569032 5.505188 6.288057 7.057145 7.108155 33 H 3.042699 3.526530 3.901847 3.891056 3.447273 34 H 3.197047 3.608760 4.993263 5.876853 5.635315 35 H 2.757557 4.039133 4.997761 5.054492 4.098504 36 H 7.297518 8.317778 9.606241 10.030969 9.208314 37 H 8.310744 9.126266 10.494862 11.134700 10.484218 38 H 10.020142 10.606115 11.990455 12.814122 12.342339 39 H 8.130841 8.176052 9.464436 10.594240 10.566703 40 H 5.894404 6.135761 7.479918 8.484737 8.317515 41 H 2.145781 1.081631 2.146200 3.402923 3.867554 42 H 3.907848 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377689 2.162441 1.083413 44 H 2.749408 3.988916 4.923875 4.982467 4.054336 45 H 3.461280 4.470011 5.690739 6.121007 5.429538 46 H 3.331743 3.677503 4.770528 5.476522 5.249120 47 H 4.010802 4.742987 5.667341 5.991261 5.427615 48 H 2.669028 3.205455 3.957000 4.272121 3.877692 31 32 33 34 35 31 C 0.000000 32 H 6.412175 0.000000 33 H 2.987298 4.162028 0.000000 34 H 4.435298 5.003848 4.922438 0.000000 35 H 2.822920 7.125333 4.725559 3.495871 0.000000 36 H 7.845028 8.820906 8.544686 5.243526 5.211491 37 H 9.105444 8.405024 9.228146 5.632313 6.807335 38 H 10.995096 9.121016 10.840293 7.006900 8.929397 39 H 9.420603 7.368688 9.437387 4.992747 8.071239 40 H 7.120623 6.483339 7.538069 2.747170 5.621877 41 H 3.366899 5.162646 4.104619 3.168298 4.521704 42 H 3.386792 7.817625 4.653244 6.930130 6.061968 43 H 2.135447 7.901435 3.969392 6.556949 4.571155 44 H 2.817845 5.160105 2.703018 3.630829 2.565804 45 H 4.112327 4.600647 3.799656 2.536310 3.067885 46 H 4.259272 7.383464 6.171778 2.655927 3.061277 47 H 4.434460 8.582581 6.759655 3.898189 2.513937 48 H 3.078480 7.835467 5.638770 3.749766 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.332228 0.000000 38 H 4.725102 2.457760 0.000000 39 H 6.293228 4.956836 4.302606 0.000000 40 H 4.749293 4.297677 4.956322 2.472502 0.000000 41 H 8.221855 8.799134 10.075026 7.335028 5.453976 42 H 11.094848 12.217768 13.885658 11.573189 9.506661 43 H 9.717235 11.126657 13.088861 11.527874 9.235393 44 H 5.991062 7.009883 8.952202 8.233369 6.064952 45 H 4.836555 5.454791 7.246439 6.588263 4.546475 46 H 5.817473 6.900614 8.478538 6.388312 4.048756 47 H 5.391254 7.004418 8.907007 7.562613 5.165534 48 H 6.713335 8.126374 9.938700 8.091609 5.705534 41 42 43 44 45 41 H 0.000000 42 H 4.287684 0.000000 43 H 4.950550 2.519191 0.000000 44 H 4.471607 5.979310 4.534245 0.000000 45 H 4.539520 7.176143 6.085342 1.772346 0.000000 46 H 3.516916 6.436625 6.083851 4.762083 4.409162 47 H 4.911586 6.911009 6.008468 4.910408 4.851292 48 H 3.563256 5.173591 4.576301 4.425074 4.754846 46 47 48 46 H 0.000000 47 H 1.776164 0.000000 48 H 1.774329 1.771388 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321797 0.0730461 0.0655532 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1306904244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0882291608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000515 0.000263 -0.000393 Rot= 1.000000 -0.000002 0.000016 0.000015 Ang= 0.00 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 5.33D-15 for 3635. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3640 3428. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3635. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3021 2994. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390355 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001611 0.000033455 -0.000024051 2 9 0.000001276 0.000003494 0.000000015 3 9 0.000000816 -0.000000542 -0.000002003 4 8 0.000002099 0.000004905 -0.000005965 5 7 0.000009532 -0.000010768 -0.000012220 6 7 -0.000001113 0.000002927 0.000001859 7 7 0.000003505 0.000000945 0.000000953 8 7 -0.000005712 0.000020066 0.000002155 9 7 0.029604130 -0.017259959 0.026606578 10 6 0.000001391 -0.000000072 -0.000000285 11 6 -0.000002104 0.000002692 0.000006443 12 6 0.000000275 0.000004266 0.000004914 13 6 -0.000006132 0.000007957 0.000004083 14 6 -0.000000141 0.000012400 0.000007221 15 6 0.000009619 0.000003569 0.000000180 16 6 -0.000027721 -0.000000979 -0.000011673 17 6 0.000013353 -0.000025769 -0.000009292 18 6 -0.000022751 0.000008308 0.000011625 19 6 -0.029026384 0.016918864 -0.026090833 20 6 0.000061439 -0.000038015 0.000052626 21 6 -0.000046981 0.000069443 -0.000131444 22 6 0.000361562 -0.000159801 -0.000173888 23 6 -0.000665333 0.000387487 -0.000604570 24 6 -0.000087015 -0.000005956 0.000424325 25 6 -0.000140739 0.000037316 -0.000041368 26 6 -0.000005483 -0.000011756 -0.000003216 27 6 0.000004122 0.000010298 0.000002752 28 6 -0.000002657 0.000001581 0.000001202 29 6 0.000000229 0.000000839 -0.000000009 30 6 0.000000054 0.000003073 0.000001520 31 6 -0.000002343 -0.000002299 -0.000000244 32 1 0.000001981 -0.000002042 -0.000000683 33 1 0.000002450 -0.000002536 -0.000001754 34 1 -0.000008160 -0.000009255 0.000006815 35 1 -0.000006669 -0.000009755 -0.000004773 36 1 0.000003803 -0.000005081 -0.000003155 37 1 -0.000015991 0.000010438 -0.000012338 38 1 0.000000300 -0.000002174 0.000012561 39 1 0.000010585 -0.000008572 -0.000004507 40 1 -0.000013653 0.000008340 -0.000012535 41 1 -0.000001436 -0.000000723 -0.000000051 42 1 -0.000000466 0.000001459 0.000000412 43 1 -0.000000431 0.000001182 0.000000724 44 1 0.000000172 0.000000627 0.000003162 45 1 0.000002493 -0.000002774 -0.000000522 46 1 -0.000001542 0.000000466 0.000000216 47 1 -0.000001786 0.000002211 0.000001084 48 1 -0.000000830 0.000000217 -0.000002047 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604130 RMS 0.005064258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043384580 RMS 0.002691331 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312139 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27644 R2 3.24700 0.00004 0.00000 0.00004 0.00004 3.24704 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65274 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84018 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55534 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46163 0.00002 0.00000 0.00002 0.00002 2.46165 R14 2.60711 0.00001 0.00000 0.00002 0.00002 2.60712 R15 2.15953 0.04338 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95540 -0.00001 0.00000 -0.00001 -0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78685 0.00006 0.00000 0.00007 0.00007 2.78692 R32 2.71224 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64596 -0.00012 0.00000 -0.00013 -0.00013 2.64583 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61822 0.00015 0.00000 0.00017 0.00017 2.61839 R36 2.04930 0.00001 0.00000 0.00002 0.00002 2.04932 R37 2.64501 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64392 -0.00030 0.00000 -0.00035 -0.00035 2.64357 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61952 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04760 0.00001 0.00000 0.00001 0.00001 2.04761 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86190 -0.00001 0.00000 -0.00001 -0.00001 1.86189 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11149 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25691 0.00000 0.00000 0.00000 0.00000 2.25691 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95811 0.00002 0.00000 0.00003 0.00003 1.95814 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90187 0.00000 0.00000 0.00000 0.00000 1.90187 A17 1.85917 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91430 A22 1.92944 -0.00001 0.00000 -0.00001 -0.00001 1.92944 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A25 1.90788 0.00000 0.00000 0.00000 0.00000 1.90787 A26 1.92732 0.00001 0.00000 0.00001 0.00001 1.92733 A27 1.94378 0.00000 0.00000 0.00000 0.00000 1.94379 A28 1.92697 -0.00001 0.00000 -0.00002 -0.00002 1.92695 A29 1.88472 0.00001 0.00000 0.00001 0.00001 1.88473 A30 1.91492 0.00001 0.00000 0.00001 0.00001 1.91493 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88966 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14504 0.00001 0.00000 0.00002 0.00002 2.14506 A41 2.15346 -0.00001 0.00000 -0.00001 -0.00001 2.15345 A42 1.92605 0.00002 0.00000 0.00002 0.00002 1.92607 A43 2.10997 0.00000 0.00000 -0.00001 -0.00001 2.10997 A44 2.24694 -0.00001 0.00000 -0.00001 -0.00001 2.24693 A45 1.99283 -0.00003 0.00000 -0.00003 -0.00003 1.99280 A46 2.08173 0.00001 0.00000 0.00001 0.00001 2.08174 A47 2.20858 0.00002 0.00000 0.00002 0.00002 2.20860 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11357 A49 2.09053 0.00005 0.00000 0.00005 0.00005 2.09058 A50 2.07913 -0.00009 0.00000 -0.00010 -0.00010 2.07903 A51 2.10652 -0.00001 0.00000 -0.00001 -0.00001 2.10651 A52 2.10010 -0.00001 0.00000 -0.00002 -0.00002 2.10008 A53 2.07641 0.00003 0.00000 0.00003 0.00003 2.07644 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08827 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09526 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09345 0.00003 0.00000 0.00003 0.00003 2.09349 A59 2.09787 -0.00007 0.00000 -0.00008 -0.00008 2.09778 A60 2.08834 0.00009 0.00000 0.00011 0.00011 2.08845 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10629 -0.00001 0.00000 -0.00001 -0.00001 2.10627 A64 2.08503 -0.00001 0.00000 -0.00001 -0.00001 2.08502 A65 2.09185 0.00002 0.00000 0.00003 0.00003 2.09187 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -1.09875 D33 3.07083 0.00000 0.00000 0.00000 0.00000 3.07084 D34 -1.08956 0.00000 0.00000 0.00000 0.00000 -1.08956 D35 1.02653 0.00000 0.00000 0.00000 0.00000 1.02653 D36 -1.11709 0.00000 0.00000 0.00000 0.00000 -1.11709 D37 1.00571 0.00000 0.00000 0.00000 0.00000 1.00570 D38 3.12179 0.00000 0.00000 0.00000 0.00000 3.12179 D39 -1.03989 0.00000 0.00000 0.00000 0.00000 -1.03989 D40 1.09201 0.00000 0.00000 0.00000 0.00000 1.09201 D41 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D42 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D43 -1.02169 0.00000 0.00000 0.00000 0.00000 -1.02169 D44 1.04119 0.00000 0.00000 0.00000 0.00000 1.04119 D45 1.02525 0.00000 0.00000 0.00000 0.00000 1.02525 D46 -3.12603 0.00000 0.00000 0.00000 0.00000 -3.12603 D47 -1.06316 0.00000 0.00000 0.00000 0.00000 -1.06316 D48 -0.02951 -0.00001 0.00000 -0.00001 -0.00001 -0.02952 D49 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D50 2.04316 -0.00001 0.00000 -0.00001 -0.00001 2.04315 D51 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0.00000 0.00000 0.00000 -0.01447 D70 3.13771 0.00000 0.00000 -0.00001 -0.00001 3.13770 D71 3.10447 0.00000 0.00000 0.00000 0.00000 3.10447 D72 -0.02654 0.00000 0.00000 -0.00001 -0.00001 -0.02654 D73 2.83911 -0.00003 0.00000 -0.00004 -0.00004 2.83907 D74 -0.30060 -0.00003 0.00000 -0.00004 -0.00004 -0.30064 D75 -0.31355 -0.00003 0.00000 -0.00004 -0.00004 -0.31359 D76 2.82992 -0.00003 0.00000 -0.00004 -0.00004 2.82988 D77 3.13206 0.00000 0.00000 0.00000 0.00000 3.13207 D78 -0.02845 0.00000 0.00000 0.00000 0.00000 -0.02845 D79 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11128 0.00000 0.00000 0.00000 0.00000 3.11128 D81 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D84 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D85 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D86 3.13909 0.00000 0.00000 0.00000 0.00000 3.13908 D87 -3.11580 0.00000 0.00000 0.00000 0.00000 -3.11580 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13859 -0.00001 0.00000 -0.00001 -0.00001 3.13858 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D93 3.14107 0.00000 0.00000 0.00001 0.00001 3.14108 D94 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D95 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D96 3.14011 0.00000 0.00000 0.00000 0.00000 3.14010 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D99 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D100 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D101 -3.10936 0.00000 0.00000 0.00000 0.00000 -3.10936 D102 0.02621 0.00000 0.00000 0.00000 0.00000 0.02622 D103 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.13719 0.00000 0.00000 0.00000 0.00000 3.13719 D105 -0.02285 0.00000 0.00000 0.00000 0.00000 -0.02285 D106 3.10817 0.00000 0.00000 0.00000 0.00000 3.10816 D107 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13305 D108 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00204 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00851 D124 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032970 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.065947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994208 7.923350 6.673363 2 9 0 -2.011414 10.813506 2.837740 3 9 0 2.402434 9.474280 -0.007804 4 8 0 1.072052 8.392572 4.463185 5 7 0 1.121158 11.163028 5.087108 6 7 0 2.148195 10.897699 5.925751 7 7 0 2.715111 12.533029 4.470089 8 7 0 -0.511006 7.359723 6.485567 9 7 0 3.796262 4.286756 11.989578 10 6 0 3.075102 11.743835 5.516843 11 6 0 1.479701 12.133126 4.227817 12 6 0 -0.103751 10.394686 5.143114 13 6 0 -0.065428 9.168475 4.189889 14 6 0 -1.365868 8.318607 4.370011 15 6 0 -1.374801 7.103621 3.431124 16 6 0 -1.498885 7.858252 5.798214 17 6 0 -2.210293 7.233343 8.037837 18 6 0 -0.891129 7.007781 7.764248 19 6 0 2.998665 4.752032 11.272317 20 6 0 0.109972 6.432097 8.681500 21 6 0 -0.112942 6.393336 10.063208 22 6 0 0.828498 5.840322 10.916284 23 6 0 2.018423 5.322750 10.392065 24 6 0 2.256928 5.364191 9.014251 25 6 0 1.306166 5.916000 8.169809 26 6 0 0.058465 9.653595 2.748127 27 6 0 1.182660 9.327630 1.991634 28 6 0 1.305866 9.803484 0.696385 29 6 0 0.344393 10.605134 0.103745 30 6 0 -0.782838 10.936641 0.847148 31 6 0 -0.904292 10.459855 2.141004 32 1 0 4.043113 11.798018 5.994377 33 1 0 0.818101 12.512092 3.462210 34 1 0 0.912297 7.953704 5.317656 35 1 0 -2.220838 8.956324 4.134767 36 1 0 -2.759081 7.018401 8.942534 37 1 0 -1.020303 6.813014 10.483447 38 1 0 0.650406 5.815734 11.985159 39 1 0 3.180077 4.963811 8.611112 40 1 0 1.485049 5.944411 7.101504 41 1 0 1.957066 8.708006 2.423243 42 1 0 0.475733 10.960031 -0.911163 43 1 0 -1.566969 11.560595 0.435318 44 1 0 -0.942597 11.046469 4.896851 45 1 0 -0.212449 10.059167 6.174868 46 1 0 -0.494276 6.483299 3.610809 47 1 0 -2.270312 6.500764 3.598456 48 1 0 -1.367576 7.426431 2.387660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902132 0.000000 3 F 8.727378 5.419658 0.000000 4 O 4.651830 4.243908 4.788502 0.000000 5 N 5.472473 3.872316 5.518302 2.840267 0.000000 6 N 5.987485 5.181240 6.107195 3.094001 1.352230 7 N 7.661585 5.287851 5.431873 4.454557 2.190502 8 N 2.553279 5.242756 7.424511 2.768191 4.368613 9 N 9.359350 12.652419 13.144974 8.995868 10.103632 10 C 7.264308 5.823723 6.010415 4.043930 2.083244 11 C 6.612017 3.982662 5.085409 3.770055 1.344627 12 C 4.099257 3.021480 5.801729 2.419354 1.447028 13 C 4.036797 2.884665 4.878984 1.403772 2.488219 14 C 2.848359 2.998184 5.890751 2.440821 3.845811 15 C 3.715717 3.810594 5.631497 2.951887 5.044887 16 C 1.733815 4.214336 7.179254 2.945762 4.276897 17 C 1.718261 6.316497 9.541037 4.989563 5.936985 18 C 2.539929 6.325272 8.794087 4.082737 5.336896 19 C 8.192812 11.531889 12.243212 7.957993 9.103995 20 C 3.986525 7.605693 9.487585 4.750079 6.026929 21 C 4.704645 8.680408 10.827955 6.063119 7.002467 22 C 6.079018 9.902552 11.619751 6.943758 7.899123 23 C 6.761533 10.171323 11.204460 6.743222 7.940812 24 C 6.293130 9.277019 9.915215 5.593499 7.094995 25 C 4.976145 7.963847 8.985350 4.463998 6.088397 26 C 5.264982 2.374410 3.622361 2.357745 2.979687 27 C 6.429371 3.622959 2.346723 2.644831 3.599226 28 C 7.599330 4.075523 1.344142 4.029159 4.600100 29 C 7.842073 3.614965 2.350916 4.942634 5.074299 30 C 6.922056 2.342437 3.607686 4.794645 4.653354 31 C 5.598562 1.355075 4.064870 3.684036 3.643684 32 H 8.062132 6.898617 6.642120 4.771668 3.124767 33 H 6.775084 3.358766 4.876413 4.246985 2.133567 34 H 4.135172 4.782942 5.735258 0.973780 3.224366 35 H 2.847737 2.274921 6.229271 3.356903 4.116483 36 H 2.454252 7.227056 10.619846 6.052312 6.862835 37 H 4.432368 8.685797 11.351820 6.566316 7.254582 38 H 6.777937 10.758173 12.660399 7.962284 8.740610 39 H 7.115865 9.721231 9.758831 5.779747 7.422132 40 H 4.915613 7.356155 7.990233 3.622815 5.605726 41 H 6.572238 4.511515 2.587570 2.245910 3.717801 42 H 8.876202 4.501294 2.595320 5.985905 6.036310 43 H 7.360691 2.554859 4.506132 5.764071 5.387322 44 H 4.137508 2.331647 6.141388 3.360066 2.075782 45 H 3.542372 3.865454 6.738334 2.712441 2.044564 46 H 4.207451 4.652960 5.516453 2.612518 5.166134 47 H 3.464510 4.386965 6.609195 3.936761 5.954398 48 H 4.610869 3.476978 4.913747 3.345596 5.238604 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.461168 6.421299 0.000000 9 N 9.120892 11.212164 7.634777 0.000000 10 C 1.319966 1.359454 5.746220 9.900727 0.000000 11 C 2.203666 1.320930 5.643202 11.277274 2.087688 12 C 2.436555 3.601591 3.343507 9.969502 3.473469 13 C 3.302054 4.373802 2.956394 9.978927 4.272730 14 C 4.628248 5.867348 2.475041 10.047946 5.724477 15 C 5.747146 6.876431 3.184549 10.388539 6.758953 16 C 4.749283 6.432358 1.302647 8.895344 6.008185 17 C 6.073287 8.066914 2.305014 7.770285 7.391573 18 C 5.267734 7.374606 1.379630 6.872337 6.573586 19 C 8.190133 10.338985 6.483118 1.169233 9.056304 20 C 5.629397 7.857742 2.463377 5.397648 6.857231 21 C 6.520780 8.773636 3.727180 4.840502 7.711090 22 C 7.226622 9.481828 4.871765 3.517549 8.309793 23 C 7.144567 9.356457 5.080156 2.605004 8.131094 24 C 6.338010 8.500093 4.247099 3.518946 7.321280 25 C 5.528303 7.710910 2.867598 4.842071 6.643119 26 C 4.001507 4.279494 4.422059 11.321594 4.597281 27 C 4.344497 4.331944 5.190048 11.497835 4.674022 28 C 5.408613 4.865926 6.541225 12.812984 5.489260 29 C 6.102053 5.329357 7.210552 13.896414 6.168877 30 C 5.863845 5.282973 6.682814 13.760191 6.110754 31 C 4.881977 4.777318 5.351704 12.537814 5.374056 32 H 2.099048 2.151112 6.378067 9.613658 1.080750 33 H 3.231787 2.148233 6.119978 12.216448 3.147346 34 H 3.250281 4.993869 1.934586 8.141149 4.368351 35 H 5.105390 6.104823 3.316462 10.941133 6.142258 36 H 6.944874 8.965526 3.347689 7.727799 8.252440 37 H 6.891779 9.101229 4.067102 5.643555 8.108791 38 H 8.048985 10.288894 5.829089 3.497742 9.102782 39 H 6.594464 8.640447 4.886965 3.500303 7.453472 40 H 5.133927 7.200506 2.523236 5.655333 6.218740 41 H 4.135075 4.403978 4.940822 10.697890 4.476229 42 H 7.038779 6.037136 8.285379 14.899249 6.977846 43 H 6.662337 5.963324 7.440962 14.668807 6.885079 44 H 3.260945 3.971249 4.037621 10.883808 4.124636 45 H 2.517505 4.194863 2.733618 9.121476 3.752212 46 H 5.641678 6.902011 3.005434 9.666297 6.636766 47 H 6.653761 7.874161 3.488320 10.588488 7.729389 48 H 6.076876 6.861646 4.187004 11.345466 6.940400 11 12 13 14 15 11 C 0.000000 12 C 2.523344 0.000000 13 C 3.343355 1.553609 0.000000 14 C 4.761097 2.549653 1.563926 0.000000 15 C 5.837707 3.921427 2.560039 1.535506 0.000000 16 C 5.441753 2.968005 2.521546 1.506448 2.487565 17 C 7.220815 4.776089 4.811640 3.917116 4.683661 18 C 6.663058 4.354472 4.257514 3.669399 4.361088 19 C 10.315657 8.889975 8.891255 8.911309 9.281243 20 C 7.362961 5.316763 5.262424 4.932136 5.497449 21 C 8.338674 6.341782 6.496117 6.139136 6.788323 22 C 9.206467 7.412206 7.557783 7.335586 7.904307 23 C 9.201597 7.601291 7.589402 7.529523 7.946078 24 C 8.326615 6.772325 6.568135 6.589552 6.883777 25 C 7.363564 5.586356 5.319740 5.229795 5.572536 26 C 3.218302 2.512268 1.526227 2.537996 3.003848 27 C 3.599939 3.567252 2.532860 3.629022 3.682248 28 C 4.234201 4.702121 3.806344 4.778970 4.685513 29 C 4.542208 5.063631 4.350691 5.133637 5.127151 30 C 4.240234 4.382944 3.849026 4.427707 4.660407 31 C 3.583022 3.107697 2.563062 3.125136 3.626307 32 H 3.131152 4.459874 5.201038 6.633397 7.613240 33 H 1.080502 2.856337 3.534108 4.814472 5.836210 34 H 4.356290 2.649756 1.924441 2.494238 3.084228 35 H 4.877983 2.750947 2.166526 1.092243 2.154855 36 H 8.145933 5.734602 5.870793 4.953740 5.683232 37 H 8.584085 6.495198 6.787404 6.305579 7.067205 38 H 10.038601 8.267353 8.515840 8.265604 8.884347 39 H 8.573425 7.232214 6.910840 7.064503 7.222048 40 H 6.823364 5.115126 4.612599 4.607124 4.795227 41 H 3.900745 3.806514 2.724619 3.870843 3.832911 42 H 5.365932 6.108166 5.433531 6.185420 6.095231 43 H 4.898270 5.065936 4.698262 5.102229 5.373677 44 H 2.737875 1.090473 2.189996 2.810329 4.228617 45 H 3.309937 1.090369 2.180617 2.759970 4.196957 46 H 6.016463 4.218935 2.780182 2.168966 1.091975 47 H 6.795748 4.716204 3.511123 2.172065 1.092418 48 H 5.800529 4.242678 2.824594 2.173866 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431568 0.000000 18 C 2.226647 1.365988 0.000000 19 C 7.735784 6.614530 5.703108 0.000000 20 C 3.596620 2.537701 1.474777 4.228416 0.000000 21 C 4.717731 3.034241 2.503664 3.719936 1.400111 22 C 5.973557 4.411373 3.775633 2.453724 2.420895 23 C 6.316936 5.203344 4.267345 1.435771 2.792645 24 C 5.537993 4.939958 3.764859 2.454337 2.420862 25 C 4.155131 3.757432 2.486879 3.720878 1.399666 26 C 3.866733 6.243870 5.750089 10.263134 6.751713 27 C 4.882603 7.242564 6.557848 10.505477 7.368113 28 C 6.138340 8.536153 7.911854 11.842005 8.749771 29 C 6.585592 8.991397 8.552822 12.885688 9.541860 30 C 5.873862 8.213285 7.955749 12.697768 9.081030 31 C 4.527369 6.847530 6.598323 11.453960 7.747882 32 H 6.802499 8.007314 7.101096 8.865295 7.175190 33 H 5.699436 7.613982 7.192110 11.223687 8.044177 34 H 2.460457 4.203436 3.183226 7.075424 3.778156 35 H 2.119914 4.266465 4.328750 9.791011 5.698875 36 H 3.490013 1.079743 2.208555 6.611804 2.939958 37 H 4.824207 2.752047 2.729224 4.584983 2.160933 38 H 6.860730 5.076865 4.649021 2.674682 3.403841 39 H 6.179228 5.876692 4.633541 2.675775 3.403874 40 H 3.776932 4.024130 2.686300 4.594397 2.150597 41 H 4.904702 7.145990 6.287233 9.748885 6.910666 42 H 7.650876 10.059202 9.630750 13.904734 10.613914 43 H 6.517104 8.771389 8.654369 13.588308 9.854601 44 H 3.359559 5.100272 4.953344 9.787750 6.060025 45 H 2.576978 3.930307 3.506806 8.028755 4.420724 46 H 2.772089 4.806856 4.205191 8.596315 5.106824 47 H 2.697556 4.499820 4.417356 9.471448 5.613181 48 H 3.440289 5.715939 5.413868 10.254443 6.540969 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407700 1.399502 0.000000 24 C 2.788501 2.425869 1.398918 0.000000 25 C 2.413851 2.788730 2.407836 1.386191 0.000000 26 C 8.010560 9.047253 9.001524 7.905476 6.702314 27 C 8.685561 9.588332 9.343704 8.135113 7.058634 28 C 10.068739 10.971821 10.704715 9.476220 8.424049 29 C 10.823091 11.825768 11.685696 10.512964 9.379466 30 C 10.296899 11.399840 11.422270 10.343788 9.120972 31 C 8.940030 10.067184 10.149489 9.121439 7.866336 32 H 7.939696 8.369771 8.085056 7.328318 6.842626 33 H 9.048712 10.003791 10.057350 9.164490 8.118382 34 H 5.099621 5.984817 5.821946 4.709398 3.527343 35 H 6.794008 8.062064 8.386176 7.534134 6.161565 36 H 2.940861 4.260784 5.272657 5.282225 4.282361 37 H 1.084451 2.133435 3.385719 3.872709 3.401472 38 H 2.147142 1.083889 2.156954 3.407506 3.872592 39 H 3.872480 3.407640 2.156402 1.083987 2.147779 40 H 3.395115 3.872265 3.390980 2.142675 1.083551 41 H 8.246920 9.034877 8.658281 7.396783 6.421992 42 H 11.901179 12.892803 12.724849 11.532560 10.420937 43 H 11.023204 12.178277 12.284240 11.252365 9.996935 44 H 7.002229 8.153178 8.469118 7.712214 6.487750 45 H 5.344848 6.431426 6.722735 6.016870 4.842707 46 H 6.464284 7.452054 7.324340 6.165932 4.934359 47 H 6.816070 7.974297 8.119980 7.149723 5.833559 48 H 7.845727 8.948514 8.942089 7.829533 6.547025 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385383 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381063 1.390394 0.000000 31 C 1.394832 2.378994 2.720762 2.393897 1.384246 32 H 5.569032 5.505176 6.288037 7.057127 7.108146 33 H 3.042690 3.526513 3.901827 3.891037 3.447259 34 H 3.197051 3.608766 4.993268 5.876858 5.635320 35 H 2.757568 4.039144 4.997779 5.054516 4.098529 36 H 7.297498 8.317744 9.606219 10.030972 9.208333 37 H 8.310705 9.126184 10.494787 11.134666 10.484223 38 H 10.020096 10.606000 11.990337 12.814054 12.342332 39 H 8.130998 8.176190 9.464566 10.594382 10.566860 40 H 5.894495 6.135827 7.479980 8.484814 8.317610 41 H 2.145780 1.081631 2.146200 3.402923 3.867553 42 H 3.907850 3.404513 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377688 2.162441 1.083413 44 H 2.749406 3.988911 4.923871 4.982467 4.054340 45 H 3.461277 4.470003 5.690732 6.121004 5.429540 46 H 3.331744 3.677507 4.770535 5.476530 5.249128 47 H 4.010811 4.743001 5.667365 5.991289 5.427640 48 H 2.669042 3.205479 3.957030 4.272149 3.877714 31 32 33 34 35 31 C 0.000000 32 H 6.412175 0.000000 33 H 2.987290 4.162028 0.000000 34 H 4.435303 5.003870 4.922444 0.000000 35 H 2.822941 7.125339 4.725566 3.495856 0.000000 36 H 7.845041 8.820783 8.544637 5.243429 5.211513 37 H 9.105453 8.404773 9.228055 5.632186 6.807407 38 H 10.995105 9.120727 10.840202 7.006789 8.929501 39 H 9.420768 7.368753 9.437513 4.992909 8.071412 40 H 7.120727 6.483374 7.538150 2.747256 5.621987 41 H 3.366898 5.162632 4.104603 3.168302 4.521709 42 H 3.386793 7.817602 4.653225 6.930136 6.061993 43 H 2.135447 7.901427 3.969381 6.556954 4.571182 44 H 2.817849 5.160107 2.703018 3.630827 2.565809 45 H 4.112331 4.600651 3.799657 2.536304 3.067882 46 H 4.259277 7.383464 6.171771 2.655911 3.061274 47 H 4.434477 8.582580 6.759654 3.898164 2.513932 48 H 3.078495 7.835479 5.638775 3.749762 2.474067 36 37 38 39 40 36 H 0.000000 37 H 2.332369 0.000000 38 H 4.725312 2.457840 0.000000 39 H 6.293232 4.956650 4.302231 0.000000 40 H 4.749262 4.297535 4.956135 2.472572 0.000000 41 H 8.221797 8.799012 10.074861 7.335153 5.454024 42 H 11.094855 12.217734 13.885583 11.573325 9.506734 43 H 9.717272 11.126692 13.088889 11.528036 9.235495 44 H 5.991034 7.009867 8.952226 8.233523 6.065060 45 H 4.836482 5.454721 7.246428 6.588411 4.546577 46 H 5.817471 6.900621 8.478542 6.388485 4.048837 47 H 5.391290 7.004507 8.907112 7.562782 5.165618 48 H 6.713356 8.126417 9.938741 8.091786 5.705627 41 42 43 44 45 41 H 0.000000 42 H 4.287684 0.000000 43 H 4.950549 2.519191 0.000000 44 H 4.471598 5.979311 4.534252 0.000000 45 H 4.539507 7.176141 6.085348 1.772346 0.000000 46 H 3.516917 6.436636 6.083859 4.762080 4.409156 47 H 4.911594 6.911042 6.008496 4.910406 4.851282 48 H 3.563276 5.173621 4.576320 4.425078 4.754846 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774329 1.771389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320331 0.0729943 0.0655019 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2519332037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.2094819993 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000575 -0.000234 0.000354 Rot= 1.000000 0.000001 -0.000015 -0.000017 Ang= 0.00 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3609 3359. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3646 3505. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438308 A.U. after 11 cycles NFock= 11 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 0.000007379 0.000008561 0.000021472 2 9 0.000000710 0.000001967 0.000002194 3 9 -0.000002224 0.000000179 0.000000337 4 8 -0.000002339 -0.000001916 0.000004281 5 7 0.000007147 -0.000012730 -0.000011508 6 7 -0.000000148 0.000001391 0.000003534 7 7 0.000000055 -0.000000705 0.000000786 8 7 0.000007068 0.000003793 0.000003855 9 7 -0.015242743 0.008883541 -0.013703197 10 6 0.000001234 -0.000000972 0.000000625 11 6 -0.000000796 0.000005703 0.000004066 12 6 0.000003125 0.000007076 0.000004365 13 6 -0.000001338 0.000014014 0.000002260 14 6 -0.000000962 0.000016725 0.000003505 15 6 0.000008264 -0.000002137 0.000003081 16 6 0.000009104 -0.000014441 0.000000953 17 6 -0.000015111 -0.000014359 -0.000004430 18 6 0.000014548 0.000009467 -0.000001713 19 6 0.014945612 -0.008714728 0.013432793 20 6 -0.000035034 0.000009182 -0.000028840 21 6 0.000041359 -0.000000722 0.000071846 22 6 -0.000186190 0.000077531 0.000088257 23 6 0.000341689 -0.000201902 0.000309606 24 6 0.000045781 0.000003946 -0.000219807 25 6 0.000055142 -0.000057131 0.000015745 26 6 -0.000007869 -0.000012409 -0.000005480 27 6 0.000004752 0.000009099 0.000003838 28 6 0.000000686 0.000000647 -0.000000330 29 6 -0.000000900 0.000001187 0.000000634 30 6 0.000000954 0.000002666 0.000001272 31 6 -0.000002000 -0.000002064 -0.000000730 32 1 0.000001773 -0.000002113 -0.000000657 33 1 0.000002622 -0.000002255 -0.000001692 34 1 0.000001583 -0.000001177 -0.000006986 35 1 -0.000006946 -0.000009329 -0.000003514 36 1 -0.000002038 -0.000003504 0.000000580 37 1 0.000009341 -0.000004320 0.000005753 38 1 0.000001142 -0.000000099 -0.000007270 39 1 -0.000008038 -0.000001430 -0.000000184 40 1 0.000006573 -0.000002548 0.000005176 41 1 -0.000000865 -0.000000627 -0.000000848 42 1 -0.000000521 0.000001418 0.000000615 43 1 -0.000000383 0.000001134 0.000000869 44 1 0.000000044 0.000000397 0.000003090 45 1 0.000003344 -0.000000338 0.000000688 46 1 -0.000001734 0.000000738 -0.000000208 47 1 -0.000001620 0.000001537 -0.000000194 48 1 -0.000001233 0.000002055 0.000001510 ------------------------------------------------------------------- Cartesian Forces: Max 0.015242743 RMS 0.002607635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022339052 RMS 0.001385791 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312145 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24704 -0.00002 0.00000 -0.00004 -0.00004 3.24700 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65274 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84018 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55534 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46165 -0.00001 0.00000 -0.00002 -0.00002 2.46163 R14 2.60712 -0.00001 0.00000 -0.00002 -0.00002 2.60711 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 0.00000 0.00000 0.00001 0.00001 2.95540 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84678 R25 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78692 -0.00003 0.00000 -0.00007 -0.00007 2.78685 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71224 R33 2.64583 0.00006 0.00000 0.00013 0.00013 2.64596 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61839 -0.00008 0.00000 -0.00017 -0.00017 2.61822 R36 2.04932 -0.00001 0.00000 -0.00001 -0.00001 2.04930 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64501 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64357 0.00016 0.00000 0.00035 0.00035 2.64392 R40 2.61952 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04761 0.00000 0.00000 -0.00001 -0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86189 0.00000 0.00000 0.00001 0.00001 1.86190 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11149 A5 2.25691 0.00000 0.00000 0.00000 0.00000 2.25691 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95814 -0.00001 0.00000 -0.00003 -0.00003 1.95811 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90187 0.00000 0.00000 0.00000 0.00000 1.90187 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85917 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91430 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92944 0.00000 0.00000 0.00001 0.00001 1.92944 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A25 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A26 1.92733 0.00000 0.00000 0.00000 0.00000 1.92733 A27 1.94379 0.00000 0.00000 0.00000 0.00000 1.94378 A28 1.92695 0.00001 0.00000 0.00001 0.00001 1.92697 A29 1.88473 0.00000 0.00000 0.00000 0.00000 1.88472 A30 1.91493 0.00000 0.00000 -0.00001 -0.00001 1.91492 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88966 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14506 -0.00001 0.00000 -0.00001 -0.00001 2.14504 A41 2.15345 0.00000 0.00000 0.00001 0.00001 2.15346 A42 1.92607 -0.00001 0.00000 -0.00002 -0.00002 1.92605 A43 2.10997 0.00000 0.00000 0.00001 0.00001 2.10997 A44 2.24693 0.00000 0.00000 0.00001 0.00001 2.24694 A45 1.99280 0.00002 0.00000 0.00004 0.00004 1.99283 A46 2.08174 -0.00001 0.00000 -0.00001 -0.00001 2.08173 A47 2.20860 -0.00001 0.00000 -0.00002 -0.00002 2.20858 A48 2.11357 -0.00002 0.00000 -0.00005 -0.00005 2.11352 A49 2.09058 -0.00002 0.00000 -0.00005 -0.00005 2.09053 A50 2.07903 0.00005 0.00000 0.00010 0.00010 2.07914 A51 2.10651 0.00001 0.00000 0.00001 0.00001 2.10652 A52 2.10008 0.00001 0.00000 0.00001 0.00001 2.10010 A53 2.07644 -0.00001 0.00000 -0.00003 -0.00003 2.07641 A54 2.08827 -0.00005 0.00000 -0.00011 -0.00011 2.08817 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09520 0.00002 0.00000 0.00006 0.00006 2.09526 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09349 -0.00002 0.00000 -0.00003 -0.00003 2.09345 A59 2.09778 0.00004 0.00000 0.00008 0.00008 2.09787 A60 2.08845 -0.00005 0.00000 -0.00011 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2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14106 -0.00001 0.00000 -0.00002 -0.00002 3.14104 A85 3.14234 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D2 3.12740 0.00000 0.00000 0.00001 0.00001 3.12741 D3 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D4 -3.11302 0.00000 0.00000 0.00001 0.00001 -3.11301 D5 1.25121 0.00000 0.00000 0.00001 0.00001 1.25121 D6 -0.86308 0.00000 0.00000 0.00000 0.00000 -0.86308 D7 -2.96347 0.00000 0.00000 0.00001 0.00001 -2.96346 D8 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D9 3.08552 0.00000 0.00000 0.00001 0.00001 3.08552 D10 -0.00669 0.00000 0.00000 0.00000 0.00000 -0.00669 D11 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14148 D12 -3.08007 0.00000 0.00000 -0.00001 -0.00001 -3.08008 D13 0.06833 0.00000 0.00000 -0.00001 -0.00001 0.06832 D14 -1.58863 0.00000 0.00000 -0.00001 -0.00001 -1.58864 D15 2.55283 0.00000 0.00000 -0.00001 -0.00001 2.55282 D16 0.50861 0.00000 0.00000 -0.00001 -0.00001 0.50860 D17 1.47800 0.00000 0.00000 0.00000 0.00000 1.47800 D18 -0.66373 0.00000 0.00000 0.00000 0.00000 -0.66373 D19 -2.70795 0.00000 0.00000 0.00000 0.00000 -2.70795 D20 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D21 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D24 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D25 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D26 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D27 -3.13548 0.00000 0.00000 -0.00001 -0.00001 -3.13549 D28 0.01494 0.00000 0.00000 0.00000 0.00000 0.01493 D29 -3.13640 0.00000 0.00000 -0.00001 -0.00001 -3.13641 D30 0.94555 0.00000 0.00000 0.00000 0.00000 0.94555 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09875 0.00000 0.00000 0.00000 0.00000 -1.09875 D33 3.07084 0.00000 0.00000 0.00000 0.00000 3.07084 D34 -1.08956 0.00000 0.00000 0.00001 0.00001 -1.08955 D35 1.02653 0.00000 0.00000 0.00000 0.00000 1.02654 D36 -1.11709 0.00000 0.00000 0.00000 0.00000 -1.11709 D37 1.00570 0.00000 0.00000 0.00001 0.00001 1.00571 D38 3.12179 0.00000 0.00000 0.00000 0.00000 3.12180 D39 -1.03989 0.00000 0.00000 0.00001 0.00001 -1.03989 D40 1.09201 0.00000 0.00000 0.00000 0.00000 1.09201 D41 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D42 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D43 -1.02169 0.00000 0.00000 0.00000 0.00000 -1.02169 D44 1.04119 0.00000 0.00000 0.00000 0.00000 1.04119 D45 1.02525 0.00000 0.00000 0.00000 0.00000 1.02526 D46 -3.12603 0.00000 0.00000 0.00000 0.00000 -3.12603 D47 -1.06316 0.00000 0.00000 0.00000 0.00000 -1.06316 D48 -0.02952 -0.00001 0.00000 -0.00001 -0.00001 -0.02954 D49 -3.13876 0.00000 0.00000 -0.00001 -0.00001 -3.13877 D50 2.04315 -0.00001 0.00000 -0.00002 -0.00002 2.04313 D51 -1.06609 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0.00000 0.00000 -0.01447 D70 3.13770 0.00000 0.00000 0.00001 0.00001 3.13771 D71 3.10447 0.00000 0.00000 -0.00001 -0.00001 3.10446 D72 -0.02654 0.00000 0.00000 0.00000 0.00000 -0.02654 D73 2.83907 -0.00003 0.00000 -0.00006 -0.00006 2.83902 D74 -0.30064 -0.00003 0.00000 -0.00006 -0.00006 -0.30070 D75 -0.31359 -0.00003 0.00000 -0.00006 -0.00006 -0.31365 D76 2.82988 -0.00003 0.00000 -0.00006 -0.00006 2.82982 D77 3.13207 0.00000 0.00000 0.00000 0.00000 3.13206 D78 -0.02845 0.00000 0.00000 0.00000 0.00000 -0.02845 D79 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11128 0.00000 0.00000 0.00000 0.00000 3.11128 D81 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D84 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D85 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D86 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D87 -3.11580 0.00000 0.00000 0.00000 0.00000 -3.11580 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13858 0.00000 0.00000 0.00000 0.00000 3.13859 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D93 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D94 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D95 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D96 3.14010 0.00000 0.00000 0.00000 0.00000 3.14011 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13527 D99 3.13870 0.00000 0.00000 0.00000 0.00000 3.13869 D100 0.00346 0.00000 0.00000 0.00000 0.00000 0.00346 D101 -3.10936 0.00000 0.00000 0.00001 0.00001 -3.10935 D102 0.02622 0.00000 0.00000 0.00001 0.00001 0.02622 D103 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.13719 0.00000 0.00000 0.00000 0.00000 3.13719 D105 -0.02285 0.00000 0.00000 0.00000 0.00000 -0.02286 D106 3.10816 0.00000 0.00000 -0.00001 -0.00001 3.10816 D107 -3.13305 0.00000 0.00000 0.00000 0.00000 -3.13305 D108 -0.00204 0.00000 0.00000 0.00000 0.00000 -0.00203 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00851 0.00000 0.00000 0.00000 0.00000 -0.00852 D124 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 Item Value Threshold Converged? Maximum Force 0.022339 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032982 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-6.406436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993618 7.922909 6.673995 2 9 0 -2.011368 10.813075 2.838319 3 9 0 2.402350 9.474279 -0.007624 4 8 0 1.072457 8.392422 4.463477 5 7 0 1.121390 11.162879 5.087396 6 7 0 2.148520 10.897637 5.925953 7 7 0 2.715171 12.533015 4.470241 8 7 0 -0.510398 7.359401 6.486002 9 7 0 3.778809 4.297367 11.973139 10 6 0 3.075319 11.743852 5.516965 11 6 0 1.479775 12.133008 4.228074 12 6 0 -0.103450 10.394437 5.143514 13 6 0 -0.065114 9.168229 4.190284 14 6 0 -1.365474 8.318255 4.370519 15 6 0 -1.374384 7.103268 3.431634 16 6 0 -1.498346 7.857879 5.798730 17 6 0 -2.209590 7.232950 8.038401 18 6 0 -0.890437 7.007454 7.764697 19 6 0 2.999226 4.752097 11.272138 20 6 0 0.110720 6.431824 8.681862 21 6 0 -0.112146 6.393150 10.063650 22 6 0 0.829255 5.840223 10.916679 23 6 0 2.019268 5.322577 10.392256 24 6 0 2.257738 5.363940 9.014247 25 6 0 1.306907 5.915699 8.169990 26 6 0 0.058608 9.653358 2.748512 27 6 0 1.182768 9.327502 1.991920 28 6 0 1.305814 9.803375 0.696662 29 6 0 0.344213 10.604938 0.104112 30 6 0 -0.782983 10.936335 0.847616 31 6 0 -0.904277 10.459531 2.141479 32 1 0 4.043366 11.798119 5.994416 33 1 0 0.818078 12.511916 3.462522 34 1 0 0.912826 7.953536 5.317953 35 1 0 -2.220512 8.955905 4.135348 36 1 0 -2.758302 7.017976 8.943139 37 1 0 -1.019476 6.812852 10.483912 38 1 0 0.651245 5.815684 11.985561 39 1 0 3.180838 4.963549 8.611031 40 1 0 1.485656 5.944088 7.101668 41 1 0 1.957271 8.707949 2.423458 42 1 0 0.475431 10.959853 -0.910806 43 1 0 -1.567210 11.560217 0.435858 44 1 0 -0.942373 11.046151 4.897328 45 1 0 -0.212025 10.058911 6.175279 46 1 0 -0.493795 6.483016 3.611247 47 1 0 -2.269833 6.500338 3.599035 48 1 0 -1.367269 7.426082 2.388171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902070 0.000000 3 F 8.727385 5.419657 0.000000 4 O 4.651860 4.243899 4.788504 0.000000 5 N 5.472475 3.872323 5.518284 2.840264 0.000000 6 N 5.987499 5.181246 6.107186 3.094002 1.352231 7 N 7.661585 5.287867 5.431851 4.454555 2.190501 8 N 2.553285 5.242745 7.424553 2.768244 4.368670 9 N 9.332269 12.626384 13.123785 8.971558 10.080208 10 C 7.264318 5.823735 6.010402 4.043931 2.083243 11 C 6.612012 3.982678 5.085383 3.770053 1.344628 12 C 4.099255 3.021479 5.801720 2.419354 1.447026 13 C 4.036803 2.884655 4.878983 1.403773 2.488218 14 C 2.848360 2.998158 5.890758 2.440830 3.845814 15 C 3.715729 3.810570 5.631510 2.951890 5.044886 16 C 1.733826 4.214311 7.179271 2.945789 4.276919 17 C 1.718239 6.316442 9.541072 4.989619 5.937019 18 C 2.539894 6.325223 8.794125 4.082787 5.336941 19 C 8.192139 11.531297 12.242887 7.957529 9.103594 20 C 3.986449 7.605631 9.487637 4.750122 6.026982 21 C 4.704551 8.680334 10.828048 6.063194 7.002502 22 C 6.078841 9.902440 11.619870 6.943824 7.899149 23 C 6.761376 10.171213 11.204502 6.743205 7.940834 24 C 6.292999 9.276876 9.915137 5.593398 7.095007 25 C 4.976083 7.963791 8.985369 4.464008 6.088489 26 C 5.264974 2.374408 3.622359 2.357743 2.979687 27 C 6.429379 3.622958 2.346721 2.644832 3.599215 28 C 7.599327 4.075523 1.344141 4.029160 4.600087 29 C 7.842051 3.614966 2.350915 4.942634 5.074291 30 C 6.922018 2.342439 3.607685 4.794643 4.653353 31 C 5.598527 1.355076 4.064868 3.684032 3.643687 32 H 8.062148 6.898629 6.642112 4.771671 3.124766 33 H 6.775070 3.358788 4.876379 4.246981 2.133568 34 H 4.135226 4.782935 5.735252 0.973773 3.224366 35 H 2.847719 2.274886 6.229268 3.356908 4.116483 36 H 2.454240 7.226999 10.619883 6.052371 6.862869 37 H 4.432260 8.685663 11.351846 6.566344 7.254545 38 H 6.777769 10.758042 12.660496 7.962333 8.740607 39 H 7.115745 9.721120 9.758788 5.779676 7.422198 40 H 4.915540 7.356111 7.990282 3.622861 5.605868 41 H 6.572264 4.511514 2.587569 2.245914 3.717787 42 H 8.876178 4.501295 2.595320 5.985905 6.036300 43 H 7.360639 2.554862 4.506131 5.764068 5.387323 44 H 4.137486 2.331650 6.141376 3.360066 2.075781 45 H 3.542383 3.865450 6.738326 2.712443 2.044561 46 H 4.207473 4.652941 5.516478 2.612523 5.166135 47 H 3.464528 4.386935 6.609207 3.936769 5.954401 48 H 4.610872 3.476956 4.913753 3.345590 5.238596 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.461235 6.421361 0.000000 9 N 9.098894 11.191546 7.608024 0.000000 10 C 1.319966 1.359454 5.746287 9.880650 0.000000 11 C 2.203668 1.320929 5.643257 11.254726 2.087688 12 C 2.436553 3.601588 3.343550 9.944344 3.473465 13 C 3.302056 4.373802 2.956427 9.953586 4.272732 14 C 4.628254 5.867351 2.475040 10.021528 5.724482 15 C 5.747149 6.876433 3.184532 10.362712 6.758957 16 C 4.749310 6.432380 1.302638 8.868424 6.008211 17 C 6.073342 8.066953 2.305035 7.743432 7.391627 18 C 5.267804 7.374664 1.379622 6.845247 6.573659 19 C 8.189814 10.338722 6.482483 1.142774 9.056073 20 C 5.629489 7.857827 2.463328 5.370595 6.857337 21 C 6.520855 8.773705 3.727172 4.814352 7.711180 22 C 7.226703 9.481915 4.871701 3.492332 8.309907 23 C 7.144638 9.356546 5.080027 2.578029 8.131204 24 C 6.338082 8.500168 4.246935 3.493749 7.321386 25 C 5.528446 7.711045 2.867523 4.815936 6.643282 26 C 4.001512 4.279498 4.422086 11.296915 4.597287 27 C 4.344493 4.331934 5.190088 11.474600 4.674018 28 C 5.408609 4.865914 6.541261 12.790260 5.489255 29 C 6.102052 5.329354 7.210576 13.872841 6.168877 30 C 5.863849 5.282981 6.682826 13.735470 6.110761 31 C 4.881983 4.777330 5.351713 12.512599 5.374065 32 H 2.099047 2.151112 6.378138 9.595645 1.080750 33 H 3.231789 2.148233 6.120024 12.193250 3.147347 34 H 3.250282 4.993866 1.934658 8.116214 4.368350 35 H 5.105392 6.104821 3.316458 10.914431 6.142259 36 H 6.944932 8.965566 3.347710 7.701716 8.252497 37 H 6.891781 9.101214 4.067083 5.618630 8.108802 38 H 8.049032 10.288943 5.829033 3.476651 9.102859 39 H 6.594599 8.640591 4.886827 3.479244 7.453650 40 H 5.134135 7.200699 2.523170 5.630407 6.218969 41 H 4.135068 4.403960 4.940874 10.675564 4.476218 42 H 7.038777 6.037131 8.285402 14.876057 6.977845 43 H 6.662343 5.963336 7.440965 14.643694 6.885089 44 H 3.260942 3.971246 4.037650 10.858304 4.124632 45 H 2.517498 4.194857 2.733666 9.096006 3.752204 46 H 5.641682 6.902016 3.005419 9.641237 6.636772 47 H 6.653768 7.874164 3.488292 10.562423 7.729396 48 H 6.076871 6.861640 4.186991 11.320008 6.940395 11 12 13 14 15 11 C 0.000000 12 C 2.523343 0.000000 13 C 3.343355 1.553610 0.000000 14 C 4.761100 2.549658 1.563930 0.000000 15 C 5.837708 3.921429 2.560040 1.535506 0.000000 16 C 5.441773 2.968025 2.521561 1.506449 2.487560 17 C 7.220843 4.776107 4.811661 3.917113 4.683662 18 C 6.663100 4.354492 4.257527 3.669373 4.361058 19 C 10.315300 8.889467 8.890728 8.910691 9.280624 20 C 7.363018 5.316773 5.262423 4.932083 5.497387 21 C 8.338713 6.341776 6.496130 6.139104 6.788311 22 C 9.206506 7.412168 7.557771 7.335508 7.904253 23 C 9.201638 7.601249 7.589344 7.529400 7.945942 24 C 8.326640 6.772273 6.568018 6.589373 6.883541 25 C 7.363661 5.586390 5.319723 5.229710 5.572402 26 C 3.218304 2.512269 1.526226 2.537995 3.003845 27 C 3.599925 3.567248 2.532861 3.629029 3.682258 28 C 4.234185 4.702114 3.806343 4.778973 4.685522 29 C 4.542198 5.063624 4.350688 5.133633 5.127151 30 C 4.240236 4.382940 3.849022 4.427696 4.660398 31 C 3.583031 3.107697 2.563057 3.125122 3.626294 32 H 3.131152 4.459870 5.201041 6.633404 7.613246 33 H 1.080502 2.856338 3.534106 4.814473 5.836208 34 H 4.356289 2.649763 1.924444 2.494254 3.084233 35 H 4.877982 2.750950 2.166527 1.092243 2.154858 36 H 8.145961 5.734621 5.870816 4.953741 5.683238 37 H 8.584044 6.495129 6.787368 6.305515 7.067173 38 H 10.038607 8.267294 8.515813 8.265523 8.884296 39 H 8.573510 7.232204 6.910756 7.064343 7.221815 40 H 6.823511 5.115196 4.612605 4.607036 4.795068 41 H 3.900726 3.806510 2.724623 3.870858 3.832929 42 H 5.365920 6.108158 5.433528 6.185416 6.095232 43 H 4.898276 5.065932 4.698257 5.102213 5.373663 44 H 2.737875 1.090473 2.189997 2.810331 4.228619 45 H 3.309935 1.090369 2.180620 2.759979 4.196963 46 H 6.016465 4.218937 2.780183 2.168967 1.091975 47 H 6.795750 4.716210 3.511126 2.172067 1.092418 48 H 5.800522 4.242674 2.824587 2.173863 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431569 0.000000 18 C 2.226612 1.365990 0.000000 19 C 7.735129 6.613883 5.702477 0.000000 20 C 3.596550 2.537654 1.474739 4.227822 0.000000 21 C 4.717682 3.034167 2.503656 3.719426 1.400180 22 C 5.973447 4.411208 3.775547 2.453394 2.420887 23 C 6.316790 5.203211 4.267230 1.435255 2.792567 24 C 5.537819 4.939888 3.764773 2.454023 2.420855 25 C 4.155043 3.757422 2.486867 3.720381 1.399735 26 C 3.866741 6.243879 5.750096 10.262641 6.751714 27 C 4.882619 7.242595 6.557878 10.505061 7.368145 28 C 6.138352 8.536175 7.911878 11.841610 8.749801 29 C 6.585594 8.991394 8.552825 12.885249 9.541866 30 C 5.873855 8.213261 7.955732 12.697266 9.081010 31 C 4.527361 6.847508 6.598304 11.453431 7.747855 32 H 6.802526 8.007379 7.101182 8.865157 7.175319 33 H 5.699451 7.613995 7.192137 11.223292 8.044214 34 H 2.460498 4.203518 3.183297 7.074926 3.778209 35 H 2.119912 4.266441 4.328711 9.790375 5.698808 36 H 3.490019 1.079745 2.208565 6.611170 2.939919 37 H 4.824140 2.751977 2.729222 4.584536 2.160998 38 H 6.860625 5.076721 4.648956 2.674548 3.403854 39 H 6.179074 5.876632 4.633476 2.675665 3.403891 40 H 3.776839 4.024112 2.686293 4.593970 2.150662 41 H 4.904730 7.146044 6.287286 9.748517 6.910725 42 H 7.650877 10.059197 9.630753 13.904312 10.613922 43 H 6.517089 8.771349 8.654338 13.587781 9.854565 44 H 3.359570 5.100263 4.953340 9.787212 6.060010 45 H 2.577004 3.930336 3.506834 8.028224 4.420733 46 H 2.772085 4.806875 4.205176 8.595728 5.106779 47 H 2.697549 4.499813 4.417311 9.470788 5.613096 48 H 3.440283 5.715934 5.413839 10.253845 6.540913 21 22 23 24 25 21 C 0.000000 22 C 1.385504 0.000000 23 C 2.407703 1.399681 0.000000 24 C 2.788704 2.426244 1.399102 0.000000 25 C 2.414046 2.788933 2.407845 1.386105 0.000000 26 C 8.010578 9.047257 9.001482 7.905359 6.702296 27 C 8.685624 9.588400 9.343704 8.135014 7.058638 28 C 10.068799 10.971892 10.704723 9.476125 8.424052 29 C 10.823116 11.825794 11.685677 10.512856 9.379453 30 C 10.296885 11.399812 11.422217 10.343666 9.120943 31 C 8.940008 10.067139 10.149420 9.121312 7.866301 32 H 7.939814 8.369929 8.085209 7.328472 6.842821 33 H 9.048730 10.003803 10.057368 9.164487 8.118453 34 H 5.099707 5.984881 5.821915 4.709286 3.527349 35 H 6.793945 8.061948 8.386042 7.533962 6.161483 36 H 2.940764 4.260578 5.272522 5.282191 4.282370 37 H 1.084443 2.133331 3.385747 3.872905 3.401643 38 H 2.147085 1.083881 2.157143 3.407873 3.872786 39 H 3.872674 3.408007 2.156596 1.083979 2.147726 40 H 3.395286 3.872462 3.391016 2.142578 1.083545 41 H 8.247019 9.034992 8.658310 7.396700 6.422015 42 H 11.901207 12.892836 12.724839 11.532456 10.420926 43 H 11.023166 12.178218 12.284170 11.252237 9.996896 44 H 7.002185 8.153094 8.469053 7.712150 6.487767 45 H 5.344830 6.431366 6.722679 6.016827 4.842750 46 H 6.464305 7.452046 7.324219 6.165685 4.934219 47 H 6.816036 7.974209 8.119812 7.149462 5.833395 48 H 7.845716 8.948470 8.941965 7.829302 6.546900 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442890 2.786028 2.381063 1.390394 0.000000 31 C 1.394831 2.378995 2.720761 2.393896 1.384245 32 H 5.569039 5.505175 6.288035 7.057131 7.108156 33 H 3.042689 3.526494 3.901802 3.891020 3.447258 34 H 3.197048 3.608761 4.993263 5.876853 5.635316 35 H 2.757561 4.039144 4.997774 5.054502 4.098509 36 H 7.297508 8.317776 9.606241 10.030967 9.208307 37 H 8.310665 9.126186 10.494782 11.134623 10.484143 38 H 10.020082 10.606048 11.990387 12.814057 12.342281 39 H 8.130914 8.176125 9.464506 10.594310 10.566772 40 H 5.894499 6.135858 7.480009 8.484822 8.317597 41 H 2.145781 1.081631 2.146200 3.402923 3.867554 42 H 3.907848 3.404514 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377689 2.162441 1.083413 44 H 2.749408 3.988906 4.923863 4.982459 4.054335 45 H 3.461278 4.470000 5.690727 6.120998 5.429536 46 H 3.331745 3.677524 4.770553 5.476540 5.249127 47 H 4.010806 4.743009 5.667370 5.991283 5.427624 48 H 2.669031 3.205480 3.957031 4.272145 3.877703 31 32 33 34 35 31 C 0.000000 32 H 6.412186 0.000000 33 H 2.987297 4.162028 0.000000 34 H 4.435298 5.003869 4.922441 0.000000 35 H 2.822921 7.125341 4.725562 3.495871 0.000000 36 H 7.845017 8.820852 8.544649 5.243513 5.211491 37 H 9.105368 8.404810 9.227993 5.632236 6.807307 38 H 10.995041 9.120846 10.840182 7.006841 8.929380 39 H 9.420674 7.368988 9.437564 4.992821 8.071260 40 H 7.120708 6.483638 7.538262 2.747299 5.621902 41 H 3.366899 5.162624 4.104579 3.168298 4.521717 42 H 3.386792 7.817605 4.653204 6.930130 6.061979 43 H 2.135447 7.901439 3.969386 6.556950 4.571157 44 H 2.817850 5.160103 2.703021 3.630835 2.565810 45 H 4.112330 4.600643 3.799657 2.536317 3.067892 46 H 4.259270 7.383471 6.171771 2.655910 3.061276 47 H 4.434459 8.582589 6.759652 3.898177 2.513936 48 H 3.078479 7.835476 5.638765 3.749755 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.332289 0.000000 38 H 4.725129 2.457763 0.000000 39 H 6.293198 4.956838 4.302607 0.000000 40 H 4.749256 4.297675 4.956324 2.472504 0.000000 41 H 8.221854 8.799053 10.074955 7.335102 5.454081 42 H 11.094848 12.217691 13.885592 11.573257 9.506744 43 H 9.717227 11.126585 13.088806 11.527942 9.235471 44 H 5.991025 7.009757 8.952120 8.233500 6.065104 45 H 4.836513 5.454649 7.246350 6.588408 4.546656 46 H 5.817495 6.900628 8.478537 6.388236 4.048668 47 H 5.391289 7.004469 8.907034 7.562515 5.165418 48 H 6.713355 8.126379 9.938696 8.091559 5.705483 41 42 43 44 45 41 H 0.000000 42 H 4.287684 0.000000 43 H 4.950550 2.519191 0.000000 44 H 4.471594 5.979300 4.534247 0.000000 45 H 4.539505 7.176134 6.085343 1.772346 0.000000 46 H 3.516944 6.436647 6.083854 4.762082 4.409158 47 H 4.911613 6.911036 6.008474 4.910410 4.851293 48 H 3.563283 5.173619 4.576306 4.425076 4.754846 46 47 48 46 H 0.000000 47 H 1.776164 0.000000 48 H 1.774329 1.771389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321798 0.0730460 0.0655533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1309064859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0884452206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000516 0.000263 -0.000393 Rot= 1.000000 -0.000002 0.000016 0.000015 Ang= 0.00 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 5.77D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3640 3428. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1281 223. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390357 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001689 0.000033149 -0.000024152 2 9 0.000001271 0.000003489 0.000000013 3 9 0.000000819 -0.000000536 -0.000002000 4 8 0.000002221 0.000005088 -0.000005899 5 7 0.000009313 -0.000010389 -0.000011864 6 7 -0.000001064 0.000002851 0.000001778 7 7 0.000003519 0.000000919 0.000000927 8 7 -0.000005774 0.000019854 0.000002071 9 7 0.029604067 -0.017260264 0.026606399 10 6 0.000001401 -0.000000094 -0.000000303 11 6 -0.000002014 0.000002523 0.000006290 12 6 0.000000299 0.000004077 0.000004794 13 6 -0.000006149 0.000007658 0.000003984 14 6 -0.000000193 0.000012042 0.000007169 15 6 0.000009510 0.000003555 0.000000195 16 6 -0.000027597 -0.000000423 -0.000011479 17 6 0.000013379 -0.000025709 -0.000009275 18 6 -0.000022770 0.000008254 0.000011631 19 6 -0.029026342 0.016919130 -0.026090664 20 6 0.000061476 -0.000037938 0.000052616 21 6 -0.000047127 0.000069123 -0.000131484 22 6 0.000361535 -0.000159832 -0.000173894 23 6 -0.000665313 0.000387508 -0.000604560 24 6 -0.000087046 -0.000006018 0.000424314 25 6 -0.000140620 0.000037584 -0.000041331 26 6 -0.000005316 -0.000011354 -0.000003065 27 6 0.000004004 0.000010085 0.000002671 28 6 -0.000002679 0.000001543 0.000001186 29 6 0.000000239 0.000000857 -0.000000001 30 6 0.000000009 0.000002995 0.000001487 31 6 -0.000002284 -0.000002202 -0.000000206 32 1 0.000001979 -0.000002037 -0.000000678 33 1 0.000002415 -0.000002461 -0.000001685 34 1 -0.000008216 -0.000009340 0.000006759 35 1 -0.000006564 -0.000009619 -0.000004800 36 1 0.000003831 -0.000004915 -0.000003099 37 1 -0.000015967 0.000010475 -0.000012327 38 1 0.000000289 -0.000002197 0.000012559 39 1 0.000010630 -0.000008475 -0.000004497 40 1 -0.000013635 0.000008363 -0.000012528 41 1 -0.000001441 -0.000000732 -0.000000055 42 1 -0.000000480 0.000001435 0.000000401 43 1 -0.000000416 0.000001208 0.000000735 44 1 0.000000184 0.000000625 0.000003128 45 1 0.000002471 -0.000002751 -0.000000518 46 1 -0.000001547 0.000000462 0.000000221 47 1 -0.000001790 0.000002215 0.000001080 48 1 -0.000000828 0.000000218 -0.000002047 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604067 RMS 0.005064255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043384548 RMS 0.002691329 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312138 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27644 R2 3.24700 0.00004 0.00000 0.00004 0.00004 3.24704 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65274 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84018 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55534 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46163 0.00002 0.00000 0.00002 0.00002 2.46165 R14 2.60711 0.00001 0.00000 0.00002 0.00002 2.60712 R15 2.15953 0.04338 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06069 0.00000 0.00000 0.00000 0.00000 2.06070 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95540 -0.00001 0.00000 -0.00001 -0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84678 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78685 0.00006 0.00000 0.00007 0.00007 2.78692 R32 2.71224 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64596 -0.00012 0.00000 -0.00013 -0.00013 2.64582 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61822 0.00015 0.00000 0.00017 0.00017 2.61840 R36 2.04930 0.00001 0.00000 0.00002 0.00002 2.04932 R37 2.64501 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64392 -0.00030 0.00000 -0.00035 -0.00035 2.64357 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61952 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04760 0.00001 0.00000 0.00001 0.00001 2.04762 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86190 -0.00001 0.00000 -0.00001 -0.00001 1.86190 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11149 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25691 0.00000 0.00000 0.00000 0.00000 2.25691 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95811 0.00002 0.00000 0.00003 0.00003 1.95814 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90187 0.00000 0.00000 0.00000 0.00000 1.90187 A17 1.85917 0.00000 0.00000 0.00000 0.00000 1.85918 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91430 A22 1.92944 -0.00001 0.00000 -0.00001 -0.00001 1.92943 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A25 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A26 1.92733 0.00001 0.00000 0.00001 0.00001 1.92733 A27 1.94378 0.00000 0.00000 0.00000 0.00000 1.94378 A28 1.92697 -0.00001 0.00000 -0.00002 -0.00002 1.92695 A29 1.88472 0.00001 0.00000 0.00001 0.00001 1.88473 A30 1.91492 0.00001 0.00000 0.00001 0.00001 1.91493 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88966 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14504 0.00001 0.00000 0.00002 0.00002 2.14506 A41 2.15346 -0.00001 0.00000 -0.00001 -0.00001 2.15345 A42 1.92605 0.00002 0.00000 0.00002 0.00002 1.92607 A43 2.10997 0.00000 0.00000 -0.00001 -0.00001 2.10997 A44 2.24694 -0.00001 0.00000 -0.00001 -0.00001 2.24693 A45 1.99283 -0.00003 0.00000 -0.00003 -0.00003 1.99280 A46 2.08173 0.00001 0.00000 0.00001 0.00001 2.08174 A47 2.20858 0.00002 0.00000 0.00002 0.00002 2.20860 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11357 A49 2.09053 0.00005 0.00000 0.00005 0.00005 2.09058 A50 2.07914 -0.00009 0.00000 -0.00010 -0.00010 2.07903 A51 2.10652 -0.00001 0.00000 -0.00001 -0.00001 2.10651 A52 2.10010 -0.00001 0.00000 -0.00002 -0.00002 2.10008 A53 2.07641 0.00003 0.00000 0.00003 0.00003 2.07644 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08827 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09526 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09345 0.00003 0.00000 0.00003 0.00003 2.09348 A59 2.09787 -0.00007 0.00000 -0.00008 -0.00008 2.09778 A60 2.08834 0.00009 0.00000 0.00011 0.00011 2.08845 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10628 -0.00001 0.00000 -0.00001 -0.00001 2.10627 A64 2.08503 -0.00001 0.00000 -0.00001 -0.00001 2.08502 A65 2.09185 0.00002 0.00000 0.00003 0.00003 2.09188 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14104 0.00002 0.00000 0.00002 0.00002 3.14106 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14234 D1 0.00022 0.00000 0.00000 0.00000 0.00000 0.00021 D2 3.12741 0.00000 0.00000 0.00000 0.00000 3.12741 D3 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D4 -3.11301 0.00000 0.00000 0.00000 0.00000 -3.11301 D5 1.25121 0.00000 0.00000 0.00000 0.00000 1.25122 D6 -0.86308 0.00001 0.00000 0.00001 0.00001 -0.86307 D7 -2.96346 0.00000 0.00000 0.00000 0.00000 -2.96346 D8 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D9 3.08552 0.00000 0.00000 0.00000 0.00000 3.08553 D10 -0.00669 0.00000 0.00000 0.00000 0.00000 -0.00669 D11 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D12 -3.08008 0.00000 0.00000 0.00000 0.00000 -3.08008 D13 0.06832 0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00000 -1.09875 D33 3.07084 0.00000 0.00000 0.00000 0.00000 3.07084 D34 -1.08955 0.00000 0.00000 0.00000 0.00000 -1.08956 D35 1.02654 0.00000 0.00000 0.00000 0.00000 1.02654 D36 -1.11709 0.00000 0.00000 0.00000 0.00000 -1.11709 D37 1.00571 0.00000 0.00000 0.00000 0.00000 1.00570 D38 3.12180 0.00000 0.00000 0.00000 0.00000 3.12180 D39 -1.03989 0.00000 0.00000 0.00000 0.00000 -1.03989 D40 1.09201 0.00000 0.00000 0.00000 0.00000 1.09201 D41 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D42 3.12960 0.00000 0.00000 0.00000 0.00000 3.12960 D43 -1.02169 0.00000 0.00000 0.00000 0.00000 -1.02168 D44 1.04119 0.00000 0.00000 0.00000 0.00000 1.04119 D45 1.02526 0.00000 0.00000 0.00000 0.00000 1.02526 D46 -3.12603 0.00000 0.00000 0.00000 0.00000 -3.12603 D47 -1.06316 0.00000 0.00000 0.00000 0.00000 -1.06316 D48 -0.02954 -0.00001 0.00000 -0.00001 -0.00001 -0.02955 D49 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D50 2.04313 -0.00001 0.00000 -0.00001 -0.00001 2.04313 D51 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0.00000 0.00000 0.00000 -0.01447 D70 3.13771 0.00000 0.00000 0.00000 0.00000 3.13770 D71 3.10446 0.00000 0.00000 0.00000 0.00000 3.10446 D72 -0.02654 0.00000 0.00000 0.00000 0.00000 -0.02655 D73 2.83902 -0.00003 0.00000 -0.00004 -0.00004 2.83898 D74 -0.30070 -0.00003 0.00000 -0.00004 -0.00004 -0.30074 D75 -0.31365 -0.00003 0.00000 -0.00004 -0.00004 -0.31369 D76 2.82982 -0.00003 0.00000 -0.00003 -0.00003 2.82979 D77 3.13206 0.00000 0.00000 0.00000 0.00000 3.13207 D78 -0.02845 0.00000 0.00000 0.00000 0.00000 -0.02845 D79 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11128 0.00000 0.00000 0.00000 0.00000 3.11128 D81 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D84 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D85 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D86 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D87 -3.11580 0.00000 0.00000 0.00000 0.00000 -3.11580 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13859 -0.00001 0.00000 -0.00001 -0.00001 3.13858 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D93 3.14108 0.00000 0.00000 0.00001 0.00001 3.14108 D94 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D95 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D96 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13527 0.00000 0.00000 0.00000 0.00000 -3.13528 D99 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D100 0.00346 0.00000 0.00000 0.00000 0.00000 0.00345 D101 -3.10935 0.00000 0.00000 0.00000 0.00000 -3.10935 D102 0.02622 0.00000 0.00000 0.00000 0.00000 0.02623 D103 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D104 3.13719 0.00000 0.00000 0.00000 0.00000 3.13719 D105 -0.02286 0.00000 0.00000 0.00000 0.00000 -0.02286 D106 3.10816 0.00000 0.00000 0.00000 0.00000 3.10815 D107 -3.13305 0.00000 0.00000 0.00000 0.00000 -3.13305 D108 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00852 D124 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032970 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.065790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.994193 7.923387 6.673376 2 9 0 -2.011439 10.813455 2.837711 3 9 0 2.402491 9.474353 -0.007762 4 8 0 1.072054 8.392583 4.463195 5 7 0 1.121126 11.163042 5.087107 6 7 0 2.148156 10.897736 5.925766 7 7 0 2.715062 12.533069 4.470103 8 7 0 -0.511006 7.359700 6.485559 9 7 0 3.796256 4.286706 11.989554 10 6 0 3.075053 11.743887 5.516865 11 6 0 1.479662 12.133142 4.227817 12 6 0 -0.103775 10.394685 5.143110 13 6 0 -0.065432 9.168472 4.189888 14 6 0 -1.365863 8.318588 4.370005 15 6 0 -1.374770 7.103597 3.431124 16 6 0 -1.498882 7.858241 5.798210 17 6 0 -2.210278 7.233379 8.037850 18 6 0 -0.891122 7.007784 7.764248 19 6 0 2.998660 4.751990 11.272297 20 6 0 0.109975 6.432088 8.681496 21 6 0 -0.112873 6.393458 10.063217 22 6 0 0.828565 5.840431 10.916289 23 6 0 2.018419 5.322719 10.392050 24 6 0 2.256859 5.364029 9.014220 25 6 0 1.306099 5.915851 8.169783 26 6 0 0.058467 9.653592 2.748127 27 6 0 1.182685 9.327660 1.991653 28 6 0 1.305901 9.803524 0.696409 29 6 0 0.344418 10.605152 0.103755 30 6 0 -0.782835 10.936626 0.847140 31 6 0 -0.904299 10.459831 2.140991 32 1 0 4.043057 11.798090 5.994411 33 1 0 0.818066 12.512091 3.462197 34 1 0 0.912298 7.953708 5.317662 35 1 0 -2.220841 8.956290 4.134751 36 1 0 -2.759059 7.018453 8.942555 37 1 0 -1.020178 6.813247 10.483467 38 1 0 0.650526 5.815944 11.985175 39 1 0 3.179952 4.963539 8.611066 40 1 0 1.484930 5.944167 7.101466 41 1 0 1.957100 8.708056 2.423274 42 1 0 0.475768 10.960058 -0.911149 43 1 0 -1.566975 11.560562 0.435299 44 1 0 -0.942628 11.046457 4.896840 45 1 0 -0.212473 10.059168 6.174864 46 1 0 -0.494237 6.483290 3.610819 47 1 0 -2.270273 6.500727 3.598452 48 1 0 -1.367540 7.426403 2.387659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902104 0.000000 3 F 8.727388 5.419658 0.000000 4 O 4.651818 4.243907 4.788502 0.000000 5 N 5.472428 3.872332 5.518265 2.840266 0.000000 6 N 5.987439 5.181256 6.107164 3.094010 1.352230 7 N 7.661539 5.287872 5.431825 4.454564 2.190502 8 N 2.553280 5.242758 7.424516 2.768191 4.368630 9 N 9.359348 12.652430 13.144955 8.995864 10.103667 10 C 7.264261 5.823743 6.010377 4.043941 2.083244 11 C 6.611972 3.982682 5.085362 3.770057 1.344627 12 C 4.099213 3.021492 5.801712 2.419353 1.447028 13 C 4.036779 2.884666 4.878984 1.403772 2.488218 14 C 2.848361 2.998175 5.890766 2.440820 3.845811 15 C 3.715748 3.810581 5.631529 2.951881 5.044885 16 C 1.733815 4.214328 7.179265 2.945760 4.276893 17 C 1.718261 6.316480 9.541042 4.989551 5.936951 18 C 2.539928 6.325267 8.794088 4.082729 5.336889 19 C 8.192809 11.531899 12.243197 7.957989 9.104026 20 C 3.986524 7.605694 9.487582 4.750073 6.026938 21 C 4.704648 8.680373 10.827908 6.063069 7.002383 22 C 6.079020 9.902525 11.619704 6.943715 7.899059 23 C 6.761530 10.171331 11.204448 6.743218 7.940839 24 C 6.293124 9.277062 9.915248 5.593544 7.095115 25 C 4.976137 7.963892 8.985391 4.464053 6.088523 26 C 5.264971 2.374410 3.622361 2.357744 2.979682 27 C 6.429372 3.622959 2.346723 2.644831 3.599201 28 C 7.599333 4.075523 1.344142 4.029159 4.600072 29 C 7.842073 3.614965 2.350916 4.942634 5.074279 30 C 6.922047 2.342437 3.607687 4.794645 4.653348 31 C 5.598546 1.355075 4.064870 3.684036 3.643686 32 H 8.062085 6.898637 6.642085 4.771683 3.124767 33 H 6.775041 3.358786 4.876359 4.246981 2.133567 34 H 4.135160 4.782944 5.735258 0.973780 3.224374 35 H 2.847732 2.274911 6.229286 3.356903 4.116488 36 H 2.454255 7.227039 10.619850 6.052299 6.862793 37 H 4.432374 8.685726 11.351741 6.566232 7.254419 38 H 6.777942 10.758125 12.660327 7.962219 8.740495 39 H 7.115856 9.721301 9.758898 5.779828 7.422323 40 H 4.915599 7.356233 7.990323 3.622938 5.605948 41 H 6.572243 4.511515 2.587570 2.245909 3.717770 42 H 8.876205 4.501294 2.595320 5.985905 6.036287 43 H 7.360680 2.554859 4.506132 5.764071 5.387321 44 H 4.137459 2.331664 6.141373 3.360066 2.075783 45 H 3.542321 3.865465 6.738317 2.712440 2.044564 46 H 4.207483 4.652948 5.516486 2.612511 5.166130 47 H 3.464561 4.386951 6.609232 3.936756 5.954398 48 H 4.610896 3.476963 4.913784 3.345591 5.238602 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.461189 6.421318 0.000000 9 N 9.120936 11.212209 7.634773 0.000000 10 C 1.319966 1.359453 5.746241 9.900777 0.000000 11 C 2.203666 1.320930 5.643218 11.277311 2.087688 12 C 2.436555 3.601592 3.343522 9.969526 3.473469 13 C 3.302059 4.373806 2.956399 9.978930 4.272737 14 C 4.628253 5.867352 2.475039 10.047939 5.724482 15 C 5.747149 6.876435 3.184532 10.388508 6.758959 16 C 4.749282 6.432356 1.302648 8.895341 6.008185 17 C 6.073249 8.066877 2.305015 7.770283 7.391534 18 C 5.267727 7.374600 1.379630 6.872335 6.573579 19 C 8.190174 10.339027 6.483114 1.169233 9.056349 20 C 5.629408 7.857753 2.463376 5.397646 6.857243 21 C 6.520681 8.773538 3.727167 4.840502 7.710985 22 C 7.226546 9.481750 4.871755 3.517549 8.309710 23 C 7.144602 9.356491 5.080153 2.605004 8.131131 24 C 6.338160 8.500240 4.247106 3.518945 7.321442 25 C 5.528458 7.711056 2.867609 4.842070 6.643280 26 C 4.001509 4.279496 4.422062 11.321594 4.597285 27 C 4.344481 4.331921 5.190052 11.497826 4.674005 28 C 5.408592 4.865893 6.541230 12.812973 5.489235 29 C 6.102039 5.329334 7.210556 13.896408 6.168860 30 C 5.863843 5.282969 6.682818 13.760192 6.110752 31 C 4.881983 4.777326 5.351706 12.537818 5.374064 32 H 2.099048 2.151112 6.378089 9.613716 1.080750 33 H 3.231787 2.148234 6.119990 12.216480 3.147346 34 H 3.250298 4.993883 1.934585 8.141146 4.368369 35 H 5.105397 6.104829 3.316464 10.941133 6.142266 36 H 6.944826 8.965479 3.347689 7.727793 8.252390 37 H 6.891591 9.101040 4.067079 5.643558 8.108592 38 H 8.048847 10.288750 5.829075 3.497743 9.102630 39 H 6.594705 8.640688 4.886976 3.500301 7.453737 40 H 5.134198 7.200759 2.523259 5.655334 6.219020 41 H 4.135051 4.403946 4.940826 10.697875 4.476203 42 H 7.038762 6.037108 8.285383 14.899241 6.977824 43 H 6.662339 5.963325 7.440965 14.668812 6.885081 44 H 3.260944 3.971249 4.037636 10.883834 4.124634 45 H 2.517502 4.194861 2.733639 9.121505 3.752209 46 H 5.641679 6.902014 3.005412 9.666255 6.636770 47 H 6.653764 7.874165 3.488301 10.588449 7.729394 48 H 6.076880 6.861651 4.186990 11.345434 6.940406 11 12 13 14 15 11 C 0.000000 12 C 2.523344 0.000000 13 C 3.343356 1.553609 0.000000 14 C 4.761098 2.549654 1.563926 0.000000 15 C 5.837707 3.921426 2.560038 1.535506 0.000000 16 C 5.441750 2.968001 2.521543 1.506447 2.487566 17 C 7.220782 4.776058 4.811627 3.917117 4.683678 18 C 6.663051 4.354466 4.257508 3.669397 4.361084 19 C 10.315690 8.889997 8.891259 8.911303 9.281214 20 C 7.362969 5.316770 5.262423 4.932133 5.497435 21 C 8.338588 6.341716 6.496072 6.139119 6.788324 22 C 9.206400 7.412158 7.557747 7.335571 7.904300 23 C 9.201625 7.601310 7.589404 7.529517 7.946052 24 C 8.326739 6.772414 6.568181 6.589558 6.883733 25 C 7.363690 5.586452 5.319793 5.229803 5.572493 26 C 3.218299 2.512266 1.526227 2.537999 3.003852 27 C 3.599910 3.567240 2.532859 3.629033 3.682269 28 C 4.234166 4.702107 3.806343 4.778982 4.685539 29 C 4.542182 5.063622 4.350691 5.133646 5.127171 30 C 4.240226 4.382941 3.849026 4.427710 4.660416 31 C 3.583027 3.107700 2.563062 3.125134 3.626306 32 H 3.131152 4.459874 5.201046 6.633404 7.613248 33 H 1.080502 2.856337 3.534104 4.814470 5.836206 34 H 4.356299 2.649763 1.924443 2.494235 3.084216 35 H 4.877988 2.750952 2.166529 1.092243 2.154855 36 H 8.145892 5.734567 5.870779 4.953742 5.683254 37 H 8.583917 6.495068 6.787323 6.305551 7.067218 38 H 10.038479 8.267266 8.515781 8.265583 8.884349 39 H 8.573627 7.232353 6.910918 7.064517 7.221990 40 H 6.823585 5.115296 4.612705 4.607145 4.795161 41 H 3.900710 3.806498 2.724619 3.870856 3.832937 42 H 5.365901 6.108155 5.433531 6.185430 6.095253 43 H 4.898268 5.065936 4.698262 5.102230 5.373681 44 H 2.737876 1.090473 2.189996 2.810330 4.228618 45 H 3.309937 1.090369 2.180617 2.759972 4.196957 46 H 6.016460 4.218932 2.780179 2.168966 1.091975 47 H 6.795749 4.716205 3.511122 2.172065 1.092418 48 H 5.800529 4.242678 2.824592 2.173866 1.092280 16 17 18 19 20 16 C 0.000000 17 C 2.431568 0.000000 18 C 2.226646 1.365988 0.000000 19 C 7.735781 6.614528 5.703106 0.000000 20 C 3.596619 2.537700 1.474776 4.228414 0.000000 21 C 4.717722 3.034253 2.503663 3.719936 1.400110 22 C 5.973549 4.411380 3.775632 2.453724 2.420894 23 C 6.316933 5.203341 4.267343 1.435771 2.792643 24 C 5.537996 4.939947 3.764857 2.454337 2.420861 25 C 4.155136 3.757419 2.486877 3.720877 1.399666 26 C 3.866733 6.243861 5.750085 10.263133 6.751711 27 C 4.882609 7.242562 6.557846 10.505469 7.368109 28 C 6.138348 8.536154 7.911853 11.841995 8.749768 29 C 6.585597 8.991395 8.552822 12.885683 9.541858 30 C 5.873863 8.213278 7.955746 12.697768 9.081029 31 C 4.527367 6.847519 6.598319 11.453964 7.747881 32 H 6.802499 8.007274 7.101090 8.865347 7.175203 33 H 5.699431 7.613951 7.192103 11.223716 8.044184 34 H 2.460453 4.203424 3.183218 7.075421 3.778151 35 H 2.119913 4.266464 4.328750 9.791011 5.698875 36 H 3.490014 1.079743 2.208553 6.611798 2.939954 37 H 4.824189 2.752070 2.729222 4.584985 2.160932 38 H 6.860719 5.076878 4.649020 2.674683 3.403840 39 H 6.179235 5.876677 4.633539 2.675774 3.403874 40 H 3.776942 4.024108 2.686296 4.594398 2.150596 41 H 4.904711 7.145990 6.287232 9.748872 6.910661 42 H 7.650883 10.059202 9.630751 13.904727 10.613912 43 H 6.517103 8.771382 8.654366 13.588311 9.854601 44 H 3.359555 5.100239 4.953338 9.787774 6.060032 45 H 2.576975 3.930270 3.506800 8.028782 4.420733 46 H 2.772090 4.806874 4.205185 8.596276 5.106804 47 H 2.697559 4.499849 4.417354 9.471411 5.613165 48 H 3.440290 5.715954 5.413864 10.254413 6.540955 21 22 23 24 25 21 C 0.000000 22 C 1.385595 0.000000 23 C 2.407700 1.399502 0.000000 24 C 2.788502 2.425870 1.398919 0.000000 25 C 2.413853 2.788731 2.407836 1.386191 0.000000 26 C 8.010516 9.047215 9.001523 7.905517 6.702361 27 C 8.685515 9.588289 9.343697 8.135150 7.058680 28 C 10.068693 10.971778 10.704707 9.476256 8.424092 29 C 10.823048 11.825728 11.685691 10.513001 9.379508 30 C 10.296859 11.399805 11.422271 10.343828 9.121015 31 C 8.939990 10.067150 10.149491 9.121480 7.866381 32 H 7.939584 8.369680 8.085098 7.328498 6.842800 33 H 9.048634 10.003730 10.057374 9.164599 8.118492 34 H 5.099574 5.984778 5.821942 4.709440 3.527397 35 H 6.793994 8.062053 8.386176 7.534146 6.161579 36 H 2.940884 4.260798 5.272650 5.282204 4.282337 37 H 1.084451 2.133437 3.385720 3.872710 3.401473 38 H 2.147142 1.083889 2.156954 3.407507 3.872593 39 H 3.872481 3.407640 2.156402 1.083987 2.147779 40 H 3.395116 3.872267 3.390981 2.142677 1.083551 41 H 8.246871 9.034830 8.658271 7.396820 6.422038 42 H 11.901136 12.892762 12.724844 11.532596 10.420978 43 H 11.023166 12.178245 12.284243 11.252405 9.996977 44 H 7.002168 8.153134 8.469139 7.712297 6.487838 45 H 5.344777 6.431377 6.722759 6.016966 4.842813 46 H 6.464283 7.452043 7.324305 6.165875 4.934303 47 H 6.816089 7.974304 8.119948 7.149654 5.833488 48 H 7.845723 8.948503 8.942062 7.829494 6.546990 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405852 1.385383 0.000000 29 C 2.824879 2.428752 1.385025 0.000000 30 C 2.442892 2.786027 2.381063 1.390394 0.000000 31 C 1.394832 2.378994 2.720762 2.393897 1.384246 32 H 5.569038 5.505163 6.288016 7.057114 7.108146 33 H 3.042680 3.526478 3.901782 3.891001 3.447244 34 H 3.197052 3.608766 4.993268 5.876859 5.635321 35 H 2.757571 4.039155 4.997791 5.054525 4.098534 36 H 7.297489 8.317741 9.606220 10.030970 9.208327 37 H 8.310626 9.126104 10.494709 11.134589 10.484149 38 H 10.020036 10.605933 11.990269 12.813990 12.342274 39 H 8.131071 8.176262 9.464636 10.594451 10.566929 40 H 5.894590 6.135924 7.480070 8.484899 8.317692 41 H 2.145780 1.081631 2.146200 3.402923 3.867553 42 H 3.907850 3.404513 2.147308 1.083162 2.162455 43 H 3.409952 3.868942 3.377688 2.162441 1.083413 44 H 2.749406 3.988901 4.923860 4.982459 4.054339 45 H 3.461275 4.469992 5.690720 6.120996 5.429538 46 H 3.331746 3.677527 4.770560 5.476549 5.249135 47 H 4.010815 4.743023 5.667393 5.991311 5.427650 48 H 2.669046 3.205503 3.957060 4.272173 3.877725 31 32 33 34 35 31 C 0.000000 32 H 6.412185 0.000000 33 H 2.987289 4.162028 0.000000 34 H 4.435304 5.003890 4.922447 0.000000 35 H 2.822941 7.125348 4.725569 3.495856 0.000000 36 H 7.845030 8.820730 8.544600 5.243416 5.211513 37 H 9.105378 8.404560 9.227902 5.632109 6.807379 38 H 10.995050 9.120559 10.840092 7.006731 8.929483 39 H 9.420839 7.369051 9.437690 4.992983 8.071432 40 H 7.120811 6.483672 7.538343 2.747384 5.622012 41 H 3.366898 5.162611 4.104564 3.168302 4.521721 42 H 3.386793 7.817583 4.653185 6.930136 6.062004 43 H 2.135447 7.901431 3.969375 6.556955 4.571184 44 H 2.817854 5.160104 2.703021 3.630832 2.565815 45 H 4.112334 4.600647 3.799658 2.536311 3.067889 46 H 4.259276 7.383471 6.171764 2.655895 3.061274 47 H 4.434476 8.582587 6.759651 3.898152 2.513931 48 H 3.078494 7.835488 5.638770 3.749751 2.474067 36 37 38 39 40 36 H 0.000000 37 H 2.332429 0.000000 38 H 4.725339 2.457843 0.000000 39 H 6.293203 4.956651 4.302232 0.000000 40 H 4.749225 4.297534 4.956136 2.472574 0.000000 41 H 8.221796 8.798931 10.074790 7.335226 5.454128 42 H 11.094856 12.217657 13.885518 11.573393 9.506817 43 H 9.717265 11.126620 13.088834 11.528105 9.235573 44 H 5.990997 7.009742 8.952145 8.233653 6.065211 45 H 4.836441 5.454580 7.246339 6.588556 4.546758 46 H 5.817493 6.900635 8.478541 6.388409 4.048749 47 H 5.391325 7.004558 8.907139 7.562685 5.165503 48 H 6.713376 8.126421 9.938737 8.091736 5.705575 41 42 43 44 45 41 H 0.000000 42 H 4.287684 0.000000 43 H 4.950549 2.519191 0.000000 44 H 4.471585 5.979301 4.534254 0.000000 45 H 4.539492 7.176131 6.085349 1.772346 0.000000 46 H 3.516944 6.436657 6.083863 4.762079 4.409152 47 H 4.911621 6.911068 6.008501 4.910408 4.851283 48 H 3.563304 5.173648 4.576326 4.425080 4.754846 46 47 48 46 H 0.000000 47 H 1.776165 0.000000 48 H 1.774329 1.771389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2320332 0.0729941 0.0655021 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.2521396943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.2096884885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= 0.000575 -0.000234 0.000354 Rot= 1.000000 0.000001 -0.000015 -0.000017 Ang= 0.00 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3454 3378. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3041 2471. Error on total polarization charges = 0.00927 SCF Done: E(RwB97XD) = -1794.99438309 A.U. after 11 cycles NFock= 11 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 0.000007301 0.000008259 0.000021371 2 9 0.000000705 0.000001962 0.000002192 3 9 -0.000002221 0.000000185 0.000000339 4 8 -0.000002220 -0.000001736 0.000004346 5 7 0.000006930 -0.000012356 -0.000011156 6 7 -0.000000100 0.000001316 0.000003454 7 7 0.000000069 -0.000000731 0.000000760 8 7 0.000007007 0.000003579 0.000003773 9 7 -0.015242748 0.008883716 -0.013703138 10 6 0.000001244 -0.000000994 0.000000608 11 6 -0.000000707 0.000005536 0.000003915 12 6 0.000003149 0.000006889 0.000004246 13 6 -0.000001354 0.000013718 0.000002162 14 6 -0.000001012 0.000016372 0.000003452 15 6 0.000008154 -0.000002150 0.000003095 16 6 0.000009224 -0.000013895 0.000001144 17 6 -0.000015082 -0.000014295 -0.000004411 18 6 0.000014524 0.000009415 -0.000001710 19 6 0.014945600 -0.008714934 0.013432731 20 6 -0.000034993 0.000009257 -0.000028846 21 6 0.000041216 -0.000001033 0.000071804 22 6 -0.000186180 0.000077566 0.000088262 23 6 0.000341703 -0.000201889 0.000309606 24 6 0.000045720 0.000003822 -0.000219821 25 6 0.000055255 -0.000056871 0.000015780 26 6 -0.000007703 -0.000012011 -0.000005330 27 6 0.000004634 0.000008885 0.000003757 28 6 0.000000665 0.000000610 -0.000000346 29 6 -0.000000891 0.000001204 0.000000641 30 6 0.000000910 0.000002589 0.000001240 31 6 -0.000001942 -0.000001968 -0.000000692 32 1 0.000001771 -0.000002108 -0.000000652 33 1 0.000002588 -0.000002181 -0.000001624 34 1 0.000001530 -0.000001260 -0.000007040 35 1 -0.000006842 -0.000009193 -0.000003539 36 1 -0.000002010 -0.000003339 0.000000636 37 1 0.000009364 -0.000004285 0.000005765 38 1 0.000001131 -0.000000123 -0.000007272 39 1 -0.000007992 -0.000001334 -0.000000173 40 1 0.000006590 -0.000002526 0.000005182 41 1 -0.000000869 -0.000000635 -0.000000852 42 1 -0.000000535 0.000001394 0.000000605 43 1 -0.000000369 0.000001159 0.000000880 44 1 0.000000055 0.000000395 0.000003057 45 1 0.000003323 -0.000000315 0.000000693 46 1 -0.000001739 0.000000734 -0.000000203 47 1 -0.000001624 0.000001542 -0.000000198 48 1 -0.000001231 0.000002055 0.000001510 ------------------------------------------------------------------- Cartesian Forces: Max 0.015242748 RMS 0.002607639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022339089 RMS 0.001385793 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 -- RFO/linear search 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312144 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27644 0.00001 0.00000 0.00002 0.00002 3.27646 R2 3.24704 -0.00002 0.00000 -0.00004 -0.00004 3.24700 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65274 0.00000 0.00000 0.00000 0.00000 2.65275 R6 1.84018 -0.00001 0.00000 -0.00001 -0.00001 1.84016 R7 2.55534 0.00000 0.00000 0.00000 0.00000 2.55535 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73449 0.00000 0.00000 0.00000 0.00000 2.73448 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49620 0.00000 0.00000 0.00000 0.00000 2.49619 R13 2.46165 -0.00001 0.00000 -0.00002 -0.00002 2.46163 R14 2.60712 -0.00001 0.00000 -0.00002 -0.00002 2.60711 R15 2.20953 -0.02234 0.00000 -0.05000 -0.05000 2.15953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93589 0.00000 0.00000 0.00000 0.00000 2.93590 R19 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95539 0.00000 0.00000 0.00001 0.00001 2.95540 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58134 0.00000 0.00000 0.00000 0.00000 2.58135 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78692 -0.00003 0.00000 -0.00007 -0.00007 2.78685 R32 2.71321 -0.00044 0.00000 -0.00098 -0.00098 2.71224 R33 2.64582 0.00006 0.00000 0.00013 0.00013 2.64596 R34 2.64498 0.00006 0.00000 0.00013 0.00013 2.64512 R35 2.61840 -0.00008 0.00000 -0.00017 -0.00017 2.61822 R36 2.04932 -0.00001 0.00000 -0.00001 -0.00001 2.04930 R37 2.64468 0.00015 0.00000 0.00034 0.00034 2.64501 R38 2.04825 -0.00001 0.00000 -0.00002 -0.00002 2.04824 R39 2.64357 0.00016 0.00000 0.00035 0.00035 2.64392 R40 2.61952 -0.00007 0.00000 -0.00016 -0.00016 2.61936 R41 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R42 2.04762 0.00000 0.00000 -0.00001 -0.00001 2.04760 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61800 0.00000 0.00000 0.00000 0.00000 2.61799 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61585 0.00000 0.00000 0.00000 0.00000 2.61584 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56307 0.00000 0.00000 0.00001 0.00001 1.56308 A2 1.86190 0.00000 0.00000 0.00001 0.00001 1.86191 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11149 A5 2.25691 0.00000 0.00000 0.00000 0.00000 2.25691 A6 1.78794 0.00000 0.00000 0.00000 0.00000 1.78793 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95814 -0.00001 0.00000 -0.00003 -0.00003 1.95811 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90187 0.00000 0.00000 0.00000 0.00000 1.90187 A17 1.85918 0.00000 0.00000 0.00000 0.00000 1.85917 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91430 0.00000 0.00000 0.00000 0.00000 1.91429 A22 1.92943 0.00000 0.00000 0.00001 0.00001 1.92944 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A25 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A26 1.92733 0.00000 0.00000 0.00000 0.00000 1.92733 A27 1.94378 0.00000 0.00000 0.00000 0.00000 1.94378 A28 1.92695 0.00001 0.00000 0.00001 0.00001 1.92697 A29 1.88473 0.00000 0.00000 0.00000 0.00000 1.88473 A30 1.91493 0.00000 0.00000 -0.00001 -0.00001 1.91492 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88967 0.00000 0.00000 0.00000 0.00000 1.88966 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98458 0.00000 0.00000 0.00000 0.00000 1.98459 A40 2.14506 -0.00001 0.00000 -0.00001 -0.00001 2.14505 A41 2.15345 0.00000 0.00000 0.00001 0.00001 2.15346 A42 1.92607 -0.00001 0.00000 -0.00002 -0.00002 1.92605 A43 2.10997 0.00000 0.00000 0.00001 0.00001 2.10998 A44 2.24693 0.00000 0.00000 0.00001 0.00001 2.24694 A45 1.99280 0.00002 0.00000 0.00004 0.00004 1.99284 A46 2.08174 -0.00001 0.00000 -0.00001 -0.00001 2.08173 A47 2.20860 -0.00001 0.00000 -0.00002 -0.00002 2.20858 A48 2.11357 -0.00002 0.00000 -0.00005 -0.00005 2.11352 A49 2.09058 -0.00002 0.00000 -0.00005 -0.00005 2.09052 A50 2.07903 0.00005 0.00000 0.00010 0.00010 2.07914 A51 2.10651 0.00001 0.00000 0.00001 0.00001 2.10652 A52 2.10008 0.00001 0.00000 0.00001 0.00001 2.10010 A53 2.07644 -0.00001 0.00000 -0.00003 -0.00003 2.07642 A54 2.08827 -0.00005 0.00000 -0.00011 -0.00011 2.08817 A55 2.09967 0.00002 0.00000 0.00005 0.00005 2.09972 A56 2.09520 0.00002 0.00000 0.00006 0.00006 2.09526 A57 2.09191 -0.00002 0.00000 -0.00005 -0.00005 2.09186 A58 2.09348 -0.00002 0.00000 -0.00003 -0.00003 2.09345 A59 2.09778 0.00004 0.00000 0.00008 0.00008 2.09787 A60 2.08845 -0.00005 0.00000 -0.00011 -0.00011 2.08834 A61 2.09503 0.00003 0.00000 0.00006 0.00006 2.09508 A62 2.09970 0.00002 0.00000 0.00005 0.00005 2.09975 A63 2.10627 0.00001 0.00000 0.00001 0.00001 2.10628 A64 2.08502 0.00001 0.00000 0.00001 0.00001 2.08503 A65 2.09188 -0.00001 0.00000 -0.00002 -0.00002 2.09185 A66 2.09890 0.00000 0.00000 0.00000 0.00000 2.09891 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14106 -0.00001 0.00000 -0.00002 -0.00002 3.14104 A85 3.14234 0.00001 0.00000 0.00002 0.00002 3.14236 D1 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D2 3.12741 0.00000 0.00000 0.00001 0.00001 3.12742 D3 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D4 -3.11301 0.00000 0.00000 0.00001 0.00001 -3.11300 D5 1.25122 0.00000 0.00000 0.00001 0.00001 1.25122 D6 -0.86307 0.00000 0.00000 0.00000 0.00000 -0.86307 D7 -2.96346 0.00000 0.00000 0.00001 0.00001 -2.96346 D8 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D9 3.08553 0.00000 0.00000 0.00001 0.00001 3.08553 D10 -0.00669 0.00000 0.00000 0.00000 0.00000 -0.00669 D11 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D12 -3.08008 0.00000 0.00000 -0.00001 -0.00001 -3.08009 D13 0.06831 0.00000 0.00000 -0.00001 -0.00001 0.06830 D14 -1.58864 0.00000 0.00000 -0.00001 -0.00001 -1.58865 D15 2.55282 0.00000 0.00000 -0.00001 -0.00001 2.55281 D16 0.50859 0.00000 0.00000 -0.00001 -0.00001 0.50859 D17 1.47800 0.00000 0.00000 0.00000 0.00000 1.47800 D18 -0.66372 0.00000 0.00000 0.00000 0.00000 -0.66372 D19 -2.70795 0.00000 0.00000 0.00000 0.00000 -2.70795 D20 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D21 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D24 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D25 3.13910 0.00000 0.00000 0.00000 0.00000 3.13911 D26 -0.00837 0.00000 0.00000 0.00000 0.00000 -0.00837 D27 -3.13550 0.00000 0.00000 -0.00001 -0.00001 -3.13550 D28 0.01493 0.00000 0.00000 0.00000 0.00000 0.01493 D29 -3.13641 0.00000 0.00000 -0.00001 -0.00001 -3.13641 D30 0.94555 0.00000 0.00000 0.00000 0.00000 0.94555 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09875 0.00000 0.00000 0.00000 0.00000 -1.09875 D33 3.07084 0.00000 0.00000 0.00000 0.00000 3.07084 D34 -1.08956 0.00000 0.00000 0.00001 0.00001 -1.08955 D35 1.02654 0.00000 0.00000 0.00000 0.00000 1.02654 D36 -1.11709 0.00000 0.00000 0.00000 0.00000 -1.11709 D37 1.00570 0.00000 0.00000 0.00001 0.00001 1.00571 D38 3.12180 0.00000 0.00000 0.00000 0.00000 3.12180 D39 -1.03989 0.00000 0.00000 0.00001 0.00001 -1.03988 D40 1.09201 0.00000 0.00000 0.00000 0.00000 1.09201 D41 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D42 3.12960 0.00000 0.00000 0.00000 0.00000 3.12961 D43 -1.02168 0.00000 0.00000 0.00000 0.00000 -1.02168 D44 1.04119 0.00000 0.00000 0.00000 0.00000 1.04119 D45 1.02526 0.00000 0.00000 0.00000 0.00000 1.02526 D46 -3.12603 0.00000 0.00000 0.00000 0.00000 -3.12603 D47 -1.06316 0.00000 0.00000 0.00000 0.00000 -1.06315 D48 -0.02955 -0.00001 0.00000 -0.00001 -0.00001 -0.02956 D49 -3.13877 0.00000 0.00000 -0.00001 -0.00001 -3.13878 D50 2.04313 -0.00001 0.00000 -0.00002 -0.00002 2.04311 D51 -1.06610 0.00000 0.00000 -0.00001 -0.00001 -1.06611 D52 -2.13128 -0.00001 0.00000 -0.00002 -0.00002 -2.13129 D53 1.04268 0.00000 0.00000 -0.00001 -0.00001 1.04267 D54 1.00561 0.00000 0.00000 0.00000 0.00000 1.00561 D55 3.10245 0.00000 0.00000 0.00001 0.00001 3.10246 D56 -1.08955 0.00000 0.00000 0.00000 0.00000 -1.08955 D57 -1.13323 0.00000 0.00000 -0.00001 -0.00001 -1.13323 D58 0.96362 0.00000 0.00000 0.00000 0.00000 0.96362 D59 3.05480 0.00000 0.00000 0.00000 0.00000 3.05480 D60 3.08339 0.00000 0.00000 0.00000 0.00000 3.08339 D61 -1.10294 0.00000 0.00000 0.00000 0.00000 -1.10294 D62 0.98824 0.00000 0.00000 0.00000 0.00000 0.98824 D63 2.37254 -0.00001 0.00000 -0.00003 -0.00003 2.37250 D64 -0.78484 -0.00001 0.00000 -0.00002 -0.00002 -0.78486 D65 -1.76186 -0.00001 0.00000 -0.00003 -0.00003 -1.76189 D66 1.36395 -0.00001 0.00000 -0.00002 -0.00002 1.36393 D67 0.31269 -0.00001 0.00000 -0.00003 -0.00003 0.31265 D68 -2.84469 -0.00001 0.00000 -0.00002 -0.00002 -2.84471 D69 -0.01447 0.00000 0.00000 0.00000 0.00000 -0.01447 D70 3.13770 0.00000 0.00000 0.00001 0.00001 3.13771 D71 3.10446 0.00000 0.00000 -0.00001 -0.00001 3.10445 D72 -0.02655 0.00000 0.00000 0.00000 0.00000 -0.02655 D73 2.83898 -0.00003 0.00000 -0.00006 -0.00006 2.83892 D74 -0.30074 -0.00003 0.00000 -0.00006 -0.00006 -0.30080 D75 -0.31369 -0.00003 0.00000 -0.00006 -0.00006 -0.31375 D76 2.82979 -0.00003 0.00000 -0.00006 -0.00006 2.82972 D77 3.13207 0.00000 0.00000 0.00000 0.00000 3.13206 D78 -0.02845 0.00000 0.00000 0.00000 0.00000 -0.02845 D79 -0.01139 0.00000 0.00000 0.00000 0.00000 -0.01140 D80 3.11128 0.00000 0.00000 0.00000 0.00000 3.11128 D81 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D84 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D85 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D86 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D87 -3.11580 0.00000 0.00000 0.00000 0.00000 -3.11580 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13858 0.00000 0.00000 0.00000 0.00000 3.13859 D90 0.00081 0.00000 0.00000 0.00000 0.00000 0.00082 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D93 3.14108 0.00000 0.00000 0.00000 0.00000 3.14108 D94 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D95 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D96 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13528 0.00000 0.00000 0.00000 0.00000 -3.13528 D99 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D100 0.00345 0.00000 0.00000 0.00000 0.00000 0.00345 D101 -3.10935 0.00000 0.00000 0.00001 0.00001 -3.10934 D102 0.02623 0.00000 0.00000 0.00001 0.00001 0.02623 D103 0.00162 0.00000 0.00000 0.00000 0.00000 0.00161 D104 3.13719 0.00000 0.00000 0.00000 0.00000 3.13719 D105 -0.02286 0.00000 0.00000 0.00000 0.00000 -0.02287 D106 3.10815 0.00000 0.00000 -0.00001 -0.00001 3.10815 D107 -3.13305 0.00000 0.00000 0.00000 0.00000 -3.13304 D108 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13213 0.00000 0.00000 0.00000 0.00000 3.13212 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D123 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00852 D124 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 Item Value Threshold Converged? Maximum Force 0.022339 0.000002 NO RMS Force 0.001386 0.000001 NO Maximum Displacement 0.032982 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-6.406262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993603 7.922946 6.674008 2 9 0 -2.011394 10.813025 2.838291 3 9 0 2.402406 9.474350 -0.007583 4 8 0 1.072460 8.392433 4.463487 5 7 0 1.121357 11.162892 5.087395 6 7 0 2.148481 10.897674 5.925968 7 7 0 2.715122 12.533055 4.470254 8 7 0 -0.510397 7.359378 6.485994 9 7 0 3.778802 4.297316 11.973115 10 6 0 3.075271 11.743904 5.516986 11 6 0 1.479736 12.133024 4.228074 12 6 0 -0.103474 10.394437 5.143510 13 6 0 -0.065118 9.168226 4.190284 14 6 0 -1.365468 8.318236 4.370513 15 6 0 -1.374353 7.103244 3.431634 16 6 0 -1.498343 7.857869 5.798726 17 6 0 -2.209575 7.232986 8.038414 18 6 0 -0.890430 7.007457 7.764697 19 6 0 2.999220 4.752054 11.272118 20 6 0 0.110723 6.431815 8.681857 21 6 0 -0.112078 6.393270 10.063659 22 6 0 0.829321 5.840331 10.916684 23 6 0 2.019264 5.322546 10.392241 24 6 0 2.257669 5.363781 9.014216 25 6 0 1.306841 5.915553 8.169965 26 6 0 0.058610 9.653355 2.748512 27 6 0 1.182793 9.327532 1.991938 28 6 0 1.305849 9.803414 0.696685 29 6 0 0.344238 10.604955 0.104121 30 6 0 -0.782980 10.936321 0.847608 31 6 0 -0.904284 10.459508 2.141466 32 1 0 4.043311 11.798190 5.994449 33 1 0 0.818043 12.511915 3.462510 34 1 0 0.912827 7.953539 5.317959 35 1 0 -2.220515 8.955872 4.135332 36 1 0 -2.758280 7.018027 8.943160 37 1 0 -1.019351 6.813083 10.483931 38 1 0 0.651364 5.815892 11.985577 39 1 0 3.180715 4.963279 8.610986 40 1 0 1.485538 5.943846 7.101630 41 1 0 1.957304 8.707999 2.423488 42 1 0 0.475464 10.959879 -0.910792 43 1 0 -1.567215 11.560185 0.435839 44 1 0 -0.942404 11.046140 4.897317 45 1 0 -0.212049 10.058913 6.175275 46 1 0 -0.493756 6.483007 3.611258 47 1 0 -2.269794 6.500302 3.599031 48 1 0 -1.367233 7.426053 2.388170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902042 0.000000 3 F 8.727395 5.419657 0.000000 4 O 4.651848 4.243899 4.788503 0.000000 5 N 5.472430 3.872339 5.518248 2.840263 0.000000 6 N 5.987453 5.181262 6.107156 3.094011 1.352231 7 N 7.661538 5.287888 5.431804 4.454563 2.190501 8 N 2.553285 5.242747 7.424558 2.768244 4.368686 9 N 9.332266 12.626395 13.123768 8.971555 10.080243 10 C 7.264272 5.823754 6.010365 4.043942 2.083243 11 C 6.611967 3.982698 5.085337 3.770055 1.344628 12 C 4.099212 3.021491 5.801702 2.419353 1.447026 13 C 4.036785 2.884655 4.878983 1.403773 2.488217 14 C 2.848362 2.998148 5.890773 2.440829 3.845815 15 C 3.715760 3.810558 5.631542 2.951885 5.044885 16 C 1.733826 4.214303 7.179282 2.945786 4.276915 17 C 1.718239 6.316426 9.541077 4.989607 5.936985 18 C 2.539893 6.325218 8.794127 4.082779 5.336935 19 C 8.192136 11.531308 12.242872 7.957526 9.103626 20 C 3.986448 7.605632 9.487634 4.750117 6.026992 21 C 4.704554 8.680299 10.828001 6.063144 7.002419 22 C 6.078843 9.902413 11.619824 6.943781 7.899086 23 C 6.761373 10.171220 11.204490 6.743202 7.940861 24 C 6.292992 9.276918 9.915170 5.593442 7.095127 25 C 4.976076 7.963835 8.985410 4.464062 6.088614 26 C 5.264963 2.374408 3.622359 2.357743 2.979683 27 C 6.429379 3.622958 2.346721 2.644832 3.599191 28 C 7.599331 4.075523 1.344141 4.029160 4.600060 29 C 7.842051 3.614966 2.350915 4.942634 5.074271 30 C 6.922010 2.342439 3.607685 4.794643 4.653346 31 C 5.598511 1.355075 4.064868 3.684032 3.643689 32 H 8.062101 6.898648 6.642077 4.771685 3.124766 33 H 6.775027 3.358808 4.876325 4.246977 2.133568 34 H 4.135214 4.782937 5.735252 0.973773 3.224375 35 H 2.847714 2.274877 6.229283 3.356909 4.116488 36 H 2.454242 7.226983 10.619887 6.052358 6.862829 37 H 4.432266 8.685592 11.351768 6.566261 7.254384 38 H 6.777774 10.757995 12.660425 7.962269 8.740493 39 H 7.115736 9.721189 9.758855 5.779756 7.422388 40 H 4.915526 7.356188 7.990370 3.622984 5.606087 41 H 6.572268 4.511514 2.587569 2.245913 3.717756 42 H 8.876180 4.501294 2.595320 5.985905 6.036277 43 H 7.360628 2.554862 4.506131 5.764068 5.387322 44 H 4.137437 2.331667 6.141361 3.360066 2.075782 45 H 3.542334 3.865461 6.738310 2.712441 2.044560 46 H 4.207505 4.652930 5.516511 2.612515 5.166130 47 H 3.464577 4.386921 6.609242 3.936764 5.954401 48 H 4.610899 3.476942 4.913790 3.345584 5.238594 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.461256 6.421379 0.000000 9 N 9.098938 11.191592 7.608020 0.000000 10 C 1.319966 1.359454 5.746308 9.880700 0.000000 11 C 2.203668 1.320929 5.643273 11.254763 2.087688 12 C 2.436553 3.601589 3.343565 9.944369 3.473466 13 C 3.302061 4.373807 2.956431 9.953590 4.272739 14 C 4.628259 5.867356 2.475038 10.021521 5.724488 15 C 5.747152 6.876437 3.184515 10.362680 6.758962 16 C 4.749309 6.432378 1.302638 8.868420 6.008210 17 C 6.073305 8.066916 2.305036 7.743430 7.391589 18 C 5.267798 7.374658 1.379622 6.845245 6.573653 19 C 8.189855 10.338764 6.482480 1.142774 9.056118 20 C 5.629501 7.857838 2.463327 5.370593 6.857349 21 C 6.520758 8.773608 3.727160 4.814353 7.711077 22 C 7.226628 9.481838 4.871691 3.492332 8.309826 23 C 7.144673 9.356580 5.080024 2.578029 8.131242 24 C 6.338231 8.500315 4.246941 3.493748 7.321548 25 C 5.528600 7.711190 2.867533 4.815936 6.643442 26 C 4.001514 4.279500 4.422088 11.296915 4.597291 27 C 4.344478 4.331912 5.190092 11.474591 4.674002 28 C 5.408588 4.865882 6.541265 12.790250 5.489231 29 C 6.102038 5.329332 7.210580 13.872835 6.168861 30 C 5.863846 5.282977 6.682829 13.735471 6.110760 31 C 4.881989 4.777337 5.351716 12.512603 5.374074 32 H 2.099047 2.151112 6.378160 9.595704 1.080750 33 H 3.231789 2.148233 6.120036 12.193283 3.147347 34 H 3.250299 4.993880 1.934657 8.116211 4.368368 35 H 5.105399 6.104828 3.316460 10.914431 6.142267 36 H 6.944884 8.965520 3.347710 7.701710 8.252448 37 H 6.891595 9.101027 4.067061 5.618633 8.108605 38 H 8.048897 10.288802 5.829019 3.476651 9.102709 39 H 6.594837 8.640830 4.886839 3.479243 7.453913 40 H 5.134402 7.200951 2.523192 5.630407 6.219246 41 H 4.135044 4.403929 4.940879 10.675550 4.476193 42 H 7.038760 6.037103 8.285407 14.876050 6.977824 43 H 6.662344 5.963337 7.440968 14.643699 6.885091 44 H 3.260941 3.971246 4.037664 10.858330 4.124630 45 H 2.517495 4.194855 2.733687 9.096035 3.752201 46 H 5.641683 6.902018 3.005397 9.641196 6.636776 47 H 6.653771 7.874168 3.488272 10.562384 7.729401 48 H 6.076875 6.861644 4.186976 11.319976 6.940401 11 12 13 14 15 11 C 0.000000 12 C 2.523343 0.000000 13 C 3.343356 1.553610 0.000000 14 C 4.761101 2.549659 1.563930 0.000000 15 C 5.837707 3.921429 2.560039 1.535506 0.000000 16 C 5.441770 2.968021 2.521559 1.506448 2.487561 17 C 7.220809 4.776077 4.811648 3.917114 4.683679 18 C 6.663094 4.354487 4.257522 3.669371 4.361054 19 C 10.315334 8.889490 8.890732 8.910685 9.280594 20 C 7.363027 5.316780 5.262423 4.932080 5.497373 21 C 8.338628 6.341710 6.496086 6.139088 6.788311 22 C 9.206440 7.412121 7.557736 7.335494 7.904246 23 C 9.201666 7.601268 7.589346 7.529394 7.945915 24 C 8.326764 6.772360 6.568064 6.589378 6.883498 25 C 7.363786 5.586486 5.319776 5.229719 5.572360 26 C 3.218301 2.512267 1.526226 2.537997 3.003848 27 C 3.599898 3.567235 2.532861 3.629040 3.682278 28 C 4.234150 4.702100 3.806343 4.778985 4.685547 29 C 4.542173 5.063615 4.350688 5.133642 5.127170 30 C 4.240228 4.382937 3.849022 4.427699 4.660406 31 C 3.583035 3.107699 2.563057 3.125121 3.626293 32 H 3.131152 4.459871 5.201049 6.633411 7.613253 33 H 1.080502 2.856338 3.534102 4.814471 5.836203 34 H 4.356298 2.649770 1.924446 2.494251 3.084221 35 H 4.877987 2.750955 2.166530 1.092243 2.154858 36 H 8.145920 5.734587 5.870801 4.953743 5.683259 37 H 8.583879 6.495001 6.787287 6.305487 7.067186 38 H 10.038487 8.267209 8.515755 8.265503 8.884298 39 H 8.573709 7.232341 6.910833 7.064356 7.221757 40 H 6.823730 5.115364 4.612711 4.607056 4.795003 41 H 3.900692 3.806494 2.724623 3.870871 3.832954 42 H 5.365890 6.108147 5.433528 6.185426 6.095254 43 H 4.898275 5.065932 4.698257 5.102214 5.373668 44 H 2.737876 1.090473 2.189997 2.810331 4.228621 45 H 3.309935 1.090369 2.180619 2.759981 4.196962 46 H 6.016463 4.218934 2.780181 2.168967 1.091975 47 H 6.795751 4.716211 3.511125 2.172067 1.092418 48 H 5.800522 4.242674 2.824586 2.173862 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431570 0.000000 18 C 2.226611 1.365990 0.000000 19 C 7.735126 6.613881 5.702475 0.000000 20 C 3.596549 2.537652 1.474739 4.227820 0.000000 21 C 4.717673 3.034179 2.503655 3.719427 1.400180 22 C 5.973439 4.411215 3.775546 2.453394 2.420886 23 C 6.316787 5.203208 4.267228 1.435255 2.792565 24 C 5.537822 4.939877 3.764771 2.454023 2.420854 25 C 4.155048 3.757409 2.486865 3.720380 1.399735 26 C 3.866740 6.243870 5.750092 10.262640 6.751712 27 C 4.882626 7.242593 6.557876 10.505053 7.368142 28 C 6.138360 8.536175 7.911877 11.841601 8.749798 29 C 6.585599 8.991392 8.552825 12.885244 9.541864 30 C 5.873856 8.213255 7.955730 12.697267 9.081009 31 C 4.527359 6.847497 6.598300 11.453435 7.747855 32 H 6.802527 8.007339 7.101176 8.865210 7.175332 33 H 5.699447 7.613965 7.192131 11.223322 8.044221 34 H 2.460494 4.203507 3.183289 7.074924 3.778203 35 H 2.119911 4.266439 4.328711 9.790375 5.698809 36 H 3.490020 1.079745 2.208563 6.611164 2.939915 37 H 4.824123 2.752001 2.729219 4.584539 2.160997 38 H 6.860614 5.076734 4.648955 2.674548 3.403854 39 H 6.179080 5.876617 4.633475 2.675664 3.403890 40 H 3.776849 4.024091 2.686289 4.593971 2.150662 41 H 4.904738 7.146044 6.287285 9.748504 6.910720 42 H 7.650884 10.059198 9.630753 13.904306 10.613921 43 H 6.517089 8.771341 8.654336 13.587785 9.854565 44 H 3.359565 5.100231 4.953335 9.787236 6.060017 45 H 2.577001 3.930300 3.506828 8.028250 4.420743 46 H 2.772086 4.806892 4.205170 8.595689 5.106760 47 H 2.697551 4.499841 4.417309 9.470752 5.613080 48 H 3.440283 5.715949 5.413835 10.253815 6.540899 21 22 23 24 25 21 C 0.000000 22 C 1.385505 0.000000 23 C 2.407703 1.399681 0.000000 24 C 2.788705 2.426244 1.399103 0.000000 25 C 2.414047 2.788934 2.407844 1.386105 0.000000 26 C 8.010535 9.047219 9.001481 7.905400 6.702342 27 C 8.685578 9.588358 9.343697 8.135052 7.058683 28 C 10.068754 10.971849 10.704715 9.476161 8.424095 29 C 10.823073 11.825754 11.685673 10.512893 9.379495 30 C 10.296846 11.399777 11.422218 10.343705 9.120985 31 C 8.939968 10.067106 10.149423 9.121352 7.866346 32 H 7.939704 8.369840 8.085252 7.328652 6.842994 33 H 9.048653 10.003743 10.057392 9.164594 8.118562 34 H 5.099661 5.984843 5.821912 4.709327 3.527403 35 H 6.793932 8.061937 8.386042 7.533974 6.161497 36 H 2.940787 4.260592 5.272516 5.282170 4.282346 37 H 1.084443 2.133333 3.385749 3.872906 3.401643 38 H 2.147085 1.083881 2.157143 3.407874 3.872787 39 H 3.872675 3.408008 2.156596 1.083979 2.147726 40 H 3.395287 3.872463 3.391017 2.142579 1.083546 41 H 8.246971 9.034946 8.658300 7.396737 6.422060 42 H 11.901164 12.892796 12.724834 11.532491 10.420967 43 H 11.023129 12.178187 12.284173 11.252276 9.996938 44 H 7.002124 8.153051 8.469073 7.712232 6.487854 45 H 5.344761 6.431317 6.722703 6.016923 4.842855 46 H 6.464304 7.452035 7.324184 6.165628 4.934163 47 H 6.816056 7.974216 8.119780 7.149394 5.833325 48 H 7.845712 8.948459 8.941938 7.829264 6.546864 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442890 2.786028 2.381063 1.390394 0.000000 31 C 1.394831 2.378995 2.720761 2.393896 1.384246 32 H 5.569045 5.505162 6.288015 7.057118 7.108156 33 H 3.042679 3.526459 3.901758 3.890984 3.447243 34 H 3.197049 3.608761 4.993263 5.876853 5.635316 35 H 2.757565 4.039155 4.997786 5.054512 4.098514 36 H 7.297499 8.317773 9.606241 10.030966 9.208301 37 H 8.310587 9.126108 10.494705 11.134547 10.484069 38 H 10.020022 10.605982 11.990319 12.813994 12.342224 39 H 8.130987 8.176196 9.464575 10.594378 10.566841 40 H 5.894592 6.135955 7.480098 8.484906 8.317678 41 H 2.145781 1.081631 2.146200 3.402923 3.867554 42 H 3.907848 3.404513 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377689 2.162441 1.083413 44 H 2.749407 3.988897 4.923852 4.982451 4.054334 45 H 3.461277 4.469990 5.690715 6.120991 5.429535 46 H 3.331748 3.677544 4.770578 5.476559 5.249134 47 H 4.010810 4.743030 5.667397 5.991305 5.427634 48 H 2.669035 3.205503 3.957061 4.272169 3.877713 31 32 33 34 35 31 C 0.000000 32 H 6.412195 0.000000 33 H 2.987297 4.162028 0.000000 34 H 4.435299 5.003889 4.922445 0.000000 35 H 2.822921 7.125350 4.725565 3.495871 0.000000 36 H 7.845006 8.820799 8.544613 5.243500 5.211492 37 H 9.105294 8.404600 9.227842 5.632160 6.807280 38 H 10.994986 9.120680 10.840073 7.006784 8.929362 39 H 9.420744 7.369284 9.437739 4.992894 8.071280 40 H 7.120792 6.483934 7.538453 2.747425 5.621926 41 H 3.366899 5.162603 4.104541 3.168297 4.521728 42 H 3.386792 7.817586 4.653165 6.930131 6.061989 43 H 2.135447 7.901443 3.969380 6.556951 4.571159 44 H 2.817854 5.160100 2.703024 3.630840 2.565815 45 H 4.112332 4.600639 3.799659 2.536323 3.067899 46 H 4.259269 7.383478 6.171764 2.655894 3.061276 47 H 4.434458 8.582596 6.759650 3.898165 2.513936 48 H 3.078478 7.835485 5.638761 3.749744 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.332349 0.000000 38 H 4.725156 2.457767 0.000000 39 H 6.293170 4.956839 4.302607 0.000000 40 H 4.749220 4.297674 4.956325 2.472507 0.000000 41 H 8.221853 8.798974 10.074885 7.335175 5.454184 42 H 11.094849 12.217615 13.885528 11.573325 9.506826 43 H 9.717219 11.126513 13.088752 11.528010 9.235547 44 H 5.990989 7.009633 8.952040 8.233628 6.065253 45 H 4.836472 5.454509 7.246262 6.588552 4.546835 46 H 5.817516 6.900641 8.478536 6.388160 4.048580 47 H 5.391324 7.004519 8.907061 7.562418 5.165304 48 H 6.713374 8.126383 9.938691 8.091509 5.705432 41 42 43 44 45 41 H 0.000000 42 H 4.287684 0.000000 43 H 4.950550 2.519190 0.000000 44 H 4.471581 5.979291 4.534249 0.000000 45 H 4.539490 7.176125 6.085345 1.772346 0.000000 46 H 3.516971 6.436668 6.083858 4.762081 4.409155 47 H 4.911638 6.911062 6.008479 4.910413 4.851294 48 H 3.563310 5.173645 4.576312 4.425079 4.754846 46 47 48 46 H 0.000000 47 H 1.776164 0.000000 48 H 1.774328 1.771389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321799 0.0730458 0.0655535 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1310938717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3127.0886326053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-31219.chk" B after Tr= -0.000517 0.000262 -0.000392 Rot= 1.000000 -0.000002 0.000016 0.000015 Ang= 0.00 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 9.55D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 3660 3570. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3660 3570. Error on total polarization charges = 0.00926 SCF Done: E(RwB97XD) = -1794.99390359 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001765 0.000032853 -0.000024249 2 9 0.000001266 0.000003483 0.000000011 3 9 0.000000823 -0.000000530 -0.000001998 4 8 0.000002336 0.000005261 -0.000005837 5 7 0.000009101 -0.000010023 -0.000011519 6 7 -0.000001017 0.000002778 0.000001699 7 7 0.000003533 0.000000893 0.000000901 8 7 -0.000005833 0.000019649 0.000001990 9 7 0.029604000 -0.017260573 0.026606222 10 6 0.000001411 -0.000000115 -0.000000319 11 6 -0.000001926 0.000002359 0.000006142 12 6 0.000000321 0.000003894 0.000004677 13 6 -0.000006164 0.000007369 0.000003888 14 6 -0.000000240 0.000011698 0.000007117 15 6 0.000009401 0.000003543 0.000000207 16 6 -0.000027479 0.000000103 -0.000011295 17 6 0.000013407 -0.000025640 -0.000009256 18 6 -0.000022789 0.000008196 0.000011634 19 6 -0.029026296 0.016919401 -0.026090497 20 6 0.000061512 -0.000037861 0.000052607 21 6 -0.000047273 0.000068805 -0.000131523 22 6 0.000361508 -0.000159862 -0.000173899 23 6 -0.000665294 0.000387529 -0.000604549 24 6 -0.000087075 -0.000006076 0.000424304 25 6 -0.000140499 0.000037855 -0.000041294 26 6 -0.000005152 -0.000010964 -0.000002918 27 6 0.000003887 0.000009872 0.000002590 28 6 -0.000002699 0.000001507 0.000001172 29 6 0.000000248 0.000000872 0.000000006 30 6 -0.000000034 0.000002921 0.000001456 31 6 -0.000002226 -0.000002108 -0.000000169 32 1 0.000001977 -0.000002032 -0.000000673 33 1 0.000002380 -0.000002389 -0.000001618 34 1 -0.000008267 -0.000009418 0.000006707 35 1 -0.000006462 -0.000009484 -0.000004821 36 1 0.000003857 -0.000004755 -0.000003045 37 1 -0.000015944 0.000010509 -0.000012317 38 1 0.000000278 -0.000002218 0.000012557 39 1 0.000010673 -0.000008385 -0.000004487 40 1 -0.000013619 0.000008383 -0.000012523 41 1 -0.000001445 -0.000000739 -0.000000059 42 1 -0.000000492 0.000001412 0.000000392 43 1 -0.000000402 0.000001233 0.000000746 44 1 0.000000194 0.000000623 0.000003096 45 1 0.000002451 -0.000002728 -0.000000514 46 1 -0.000001552 0.000000458 0.000000226 47 1 -0.000001794 0.000002220 0.000001076 48 1 -0.000000826 0.000000218 -0.000002046 ------------------------------------------------------------------- Cartesian Forces: Max 0.029604000 RMS 0.005064251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043384518 RMS 0.002691327 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 -- RFO/linear search Update second derivatives using D2CorX and points 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 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00312138 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 -0.00002 0.00000 -0.00002 -0.00002 3.27644 R2 3.24700 0.00004 0.00000 0.00004 0.00004 3.24704 R3 2.56072 0.00000 0.00000 0.00000 0.00000 2.56072 R4 2.54006 0.00000 0.00000 0.00000 0.00000 2.54006 R5 2.65275 0.00000 0.00000 0.00000 0.00000 2.65274 R6 1.84016 0.00001 0.00000 0.00001 0.00001 1.84018 R7 2.55535 0.00000 0.00000 0.00000 0.00000 2.55534 R8 2.54098 0.00000 0.00000 0.00000 0.00000 2.54098 R9 2.73448 0.00000 0.00000 0.00000 0.00000 2.73449 R10 2.49437 0.00000 0.00000 0.00000 0.00000 2.49437 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49619 0.00000 0.00000 0.00000 0.00000 2.49620 R13 2.46163 0.00002 0.00000 0.00002 0.00002 2.46165 R14 2.60711 0.00001 0.00000 0.00002 0.00002 2.60712 R15 2.15953 0.04338 0.00000 0.05000 0.05000 2.20953 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04185 0.00000 0.00000 0.00000 0.00000 2.04185 R18 2.93590 0.00000 0.00000 0.00000 0.00000 2.93589 R19 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R20 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R21 2.95540 -0.00001 0.00000 -0.00001 -0.00001 2.95539 R22 2.88415 0.00000 0.00000 0.00000 0.00000 2.88415 R23 2.90169 0.00000 0.00000 0.00000 0.00000 2.90169 R24 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R25 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06437 0.00000 0.00000 0.00000 0.00000 2.06437 R28 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R29 2.58135 0.00000 0.00000 0.00000 0.00000 2.58134 R30 2.04042 0.00000 0.00000 0.00000 0.00000 2.04042 R31 2.78685 0.00006 0.00000 0.00007 0.00007 2.78692 R32 2.71224 0.00085 0.00000 0.00098 0.00098 2.71321 R33 2.64596 -0.00012 0.00000 -0.00013 -0.00013 2.64582 R34 2.64512 -0.00011 0.00000 -0.00013 -0.00013 2.64498 R35 2.61822 0.00015 0.00000 0.00017 0.00017 2.61840 R36 2.04930 0.00001 0.00000 0.00002 0.00002 2.04932 R37 2.64501 -0.00029 0.00000 -0.00034 -0.00034 2.64468 R38 2.04824 0.00001 0.00000 0.00002 0.00002 2.04825 R39 2.64392 -0.00030 0.00000 -0.00035 -0.00035 2.64357 R40 2.61936 0.00014 0.00000 0.00016 0.00016 2.61952 R41 2.04842 0.00001 0.00000 0.00002 0.00002 2.04844 R42 2.04760 0.00001 0.00000 0.00001 0.00001 2.04762 R43 2.63368 0.00000 0.00000 0.00000 0.00000 2.63368 R44 2.63585 0.00000 0.00000 0.00000 0.00000 2.63585 R45 2.61799 0.00000 0.00000 0.00000 0.00000 2.61800 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 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 2.61584 0.00000 0.00000 0.00000 0.00000 2.61585 R51 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 A1 1.56308 -0.00001 0.00000 -0.00001 -0.00001 1.56307 A2 1.86191 -0.00001 0.00000 -0.00001 -0.00001 1.86190 A3 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A4 2.11149 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25691 0.00000 0.00000 0.00000 0.00000 2.25691 A6 1.78793 0.00000 0.00000 0.00000 0.00000 1.78794 A7 1.78558 0.00000 0.00000 0.00000 0.00000 1.78558 A8 1.95811 0.00002 0.00000 0.00003 0.00003 1.95814 A9 2.00944 0.00000 0.00000 0.00000 0.00000 2.00944 A10 2.12260 0.00000 0.00000 0.00000 0.00000 2.12260 A11 2.15112 0.00000 0.00000 0.00000 0.00000 2.15112 A12 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A13 2.14430 0.00000 0.00000 0.00000 0.00000 2.14430 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A16 1.90187 0.00000 0.00000 0.00000 0.00000 1.90187 A17 1.85917 0.00000 0.00000 0.00000 0.00000 1.85917 A18 1.93068 0.00000 0.00000 0.00000 0.00000 1.93068 A19 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A20 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A21 1.91429 0.00000 0.00000 0.00000 0.00000 1.91430 A22 1.92944 -0.00001 0.00000 -0.00001 -0.00001 1.92943 A23 1.86902 0.00000 0.00000 0.00000 0.00000 1.86902 A24 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A25 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A26 1.92733 0.00001 0.00000 0.00001 0.00001 1.92734 A27 1.94378 0.00000 0.00000 0.00000 0.00000 1.94378 A28 1.92697 -0.00001 0.00000 -0.00002 -0.00002 1.92695 A29 1.88473 0.00001 0.00000 0.00001 0.00001 1.88473 A30 1.91492 0.00001 0.00000 0.00001 0.00001 1.91493 A31 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A32 1.88966 0.00000 0.00000 0.00000 0.00000 1.88967 A33 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A34 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A35 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A36 1.89897 0.00000 0.00000 0.00000 0.00000 1.89897 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.89109 0.00000 0.00000 0.00000 0.00000 1.89109 A39 1.98459 0.00000 0.00000 0.00000 0.00000 1.98458 A40 2.14505 0.00001 0.00000 0.00002 0.00002 2.14506 A41 2.15346 -0.00001 0.00000 -0.00001 -0.00001 2.15344 A42 1.92605 0.00002 0.00000 0.00002 0.00002 1.92607 A43 2.10998 0.00000 0.00000 -0.00001 -0.00001 2.10997 A44 2.24694 -0.00001 0.00000 -0.00001 -0.00001 2.24692 A45 1.99284 -0.00003 0.00000 -0.00003 -0.00003 1.99280 A46 2.08173 0.00001 0.00000 0.00001 0.00001 2.08174 A47 2.20858 0.00002 0.00000 0.00002 0.00002 2.20860 A48 2.11352 0.00004 0.00000 0.00005 0.00005 2.11357 A49 2.09052 0.00005 0.00000 0.00005 0.00005 2.09058 A50 2.07914 -0.00009 0.00000 -0.00010 -0.00010 2.07903 A51 2.10652 -0.00001 0.00000 -0.00001 -0.00001 2.10651 A52 2.10010 -0.00001 0.00000 -0.00002 -0.00002 2.10008 A53 2.07642 0.00003 0.00000 0.00003 0.00003 2.07645 A54 2.08817 0.00009 0.00000 0.00011 0.00011 2.08827 A55 2.09972 -0.00004 0.00000 -0.00005 -0.00005 2.09967 A56 2.09526 -0.00005 0.00000 -0.00005 -0.00005 2.09520 A57 2.09186 0.00004 0.00000 0.00005 0.00005 2.09191 A58 2.09345 0.00003 0.00000 0.00003 0.00003 2.09348 A59 2.09787 -0.00007 0.00000 -0.00008 -0.00008 2.09778 A60 2.08834 0.00009 0.00000 0.00011 0.00011 2.08845 A61 2.09508 -0.00005 0.00000 -0.00006 -0.00006 2.09503 A62 2.09975 -0.00004 0.00000 -0.00005 -0.00005 2.09970 A63 2.10628 -0.00001 0.00000 -0.00001 -0.00001 2.10627 A64 2.08503 -0.00001 0.00000 -0.00001 -0.00001 2.08502 A65 2.09185 0.00002 0.00000 0.00003 0.00003 2.09188 A66 2.09891 0.00000 0.00000 0.00000 0.00000 2.09890 A67 2.13990 0.00000 0.00000 0.00000 0.00000 2.13990 A68 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A69 2.09311 0.00000 0.00000 0.00000 0.00000 2.09311 A70 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A71 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A72 2.06944 0.00000 0.00000 0.00000 0.00000 2.06944 A73 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 A74 2.13782 0.00000 0.00000 0.00000 0.00000 2.13782 A75 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 A76 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A78 2.08147 0.00000 0.00000 0.00000 0.00000 2.08147 A79 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A82 2.05148 0.00000 0.00000 0.00000 0.00000 2.05148 A83 2.14764 0.00000 0.00000 0.00000 0.00000 2.14764 A84 3.14104 0.00002 0.00000 0.00002 0.00002 3.14106 A85 3.14236 -0.00001 0.00000 -0.00002 -0.00002 3.14234 D1 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D2 3.12742 0.00000 0.00000 0.00000 0.00000 3.12743 D3 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D4 -3.11300 0.00000 0.00000 0.00000 0.00000 -3.11300 D5 1.25122 0.00000 0.00000 0.00000 0.00000 1.25123 D6 -0.86307 0.00001 0.00000 0.00001 0.00001 -0.86306 D7 -2.96346 0.00000 0.00000 0.00000 0.00000 -2.96345 D8 0.00547 0.00000 0.00000 0.00000 0.00000 0.00547 D9 3.08553 0.00000 0.00000 0.00000 0.00000 3.08554 D10 -0.00669 0.00000 0.00000 0.00000 0.00000 -0.00669 D11 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D12 -3.08009 0.00000 0.00000 0.00000 0.00000 -3.08010 D13 0.06830 0.00000 0.00000 0.00000 0.00000 0.06830 D14 -1.58865 0.00000 0.00000 0.00000 0.00000 -1.58865 D15 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 D16 0.50859 0.00000 0.00000 0.00000 0.00000 0.50858 D17 1.47800 0.00000 0.00000 0.00000 0.00000 1.47801 D18 -0.66372 0.00000 0.00000 0.00000 0.00000 -0.66372 D19 -2.70795 0.00000 0.00000 0.00000 0.00000 -2.70795 D20 -0.00269 0.00000 0.00000 0.00000 0.00000 -0.00269 D21 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D22 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D23 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D24 0.00463 0.00000 0.00000 0.00000 0.00000 0.00463 D25 3.13911 0.00000 0.00000 0.00000 0.00000 3.13911 D26 -0.00837 0.00000 0.00000 0.00000 0.00000 -0.00837 D27 -3.13550 0.00000 0.00000 -0.00001 -0.00001 -3.13551 D28 0.01493 0.00000 0.00000 0.00000 0.00000 0.01493 D29 -3.13641 0.00000 0.00000 0.00000 0.00000 -3.13641 D30 0.94555 0.00000 0.00000 0.00000 0.00000 0.94555 D31 3.06834 0.00000 0.00000 0.00000 0.00000 3.06834 D32 -1.09875 0.00000 0.00000 0.00000 0.00000 -1.09875 D33 3.07084 0.00000 0.00000 0.00000 0.00000 3.07084 D34 -1.08955 0.00000 0.00000 0.00000 0.00000 -1.08956 D35 1.02654 0.00000 0.00000 0.00000 0.00000 1.02654 D36 -1.11709 0.00000 0.00000 0.00000 0.00000 -1.11708 D37 1.00571 0.00000 0.00000 0.00000 0.00000 1.00570 D38 3.12180 0.00000 0.00000 0.00000 0.00000 3.12180 D39 -1.03988 0.00000 0.00000 0.00000 0.00000 -1.03989 D40 1.09201 0.00000 0.00000 0.00000 0.00000 1.09201 D41 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D42 3.12961 0.00000 0.00000 0.00000 0.00000 3.12961 D43 -1.02168 0.00000 0.00000 0.00000 0.00000 -1.02168 D44 1.04119 0.00000 0.00000 0.00000 0.00000 1.04119 D45 1.02526 0.00000 0.00000 0.00000 0.00000 1.02526 D46 -3.12603 0.00000 0.00000 0.00000 0.00000 -3.12603 D47 -1.06315 0.00000 0.00000 0.00000 0.00000 -1.06315 D48 -0.02956 -0.00001 0.00000 -0.00001 -0.00001 -0.02957 D49 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D50 2.04311 -0.00001 0.00000 -0.00001 -0.00001 2.04310 D51 -1.06611 0.00000 0.00000 0.00000 0.00000 -1.06611 D52 -2.13129 0.00000 0.00000 -0.00001 -0.00001 -2.13130 D53 1.04267 0.00000 0.00000 0.00000 0.00000 1.04267 D54 1.00561 0.00000 0.00000 -0.00001 -0.00001 1.00561 D55 3.10246 -0.00001 0.00000 -0.00001 -0.00001 3.10245 D56 -1.08955 -0.00001 0.00000 -0.00001 -0.00001 -1.08955 D57 -1.13323 0.00001 0.00000 0.00001 0.00001 -1.13322 D58 0.96362 0.00001 0.00000 0.00001 0.00001 0.96362 D59 3.05480 0.00001 0.00000 0.00001 0.00001 3.05480 D60 3.08339 0.00000 0.00000 0.00000 0.00000 3.08339 D61 -1.10294 0.00000 0.00000 0.00000 0.00000 -1.10294 D62 0.98824 0.00000 0.00000 0.00000 0.00000 0.98824 D63 2.37250 -0.00001 0.00000 -0.00001 -0.00001 2.37249 D64 -0.78486 -0.00001 0.00000 -0.00001 -0.00001 -0.78487 D65 -1.76189 -0.00002 0.00000 -0.00002 -0.00002 -1.76191 D66 1.36393 -0.00001 0.00000 -0.00001 -0.00001 1.36392 D67 0.31265 -0.00001 0.00000 -0.00002 -0.00002 0.31264 D68 -2.84471 -0.00001 0.00000 -0.00001 -0.00001 -2.84472 D69 -0.01447 0.00000 0.00000 0.00000 0.00000 -0.01448 D70 3.13771 0.00000 0.00000 0.00000 0.00000 3.13770 D71 3.10445 0.00000 0.00000 0.00000 0.00000 3.10445 D72 -0.02655 0.00000 0.00000 0.00000 0.00000 -0.02656 D73 2.83892 -0.00003 0.00000 -0.00004 -0.00004 2.83888 D74 -0.30080 -0.00003 0.00000 -0.00004 -0.00004 -0.30083 D75 -0.31375 -0.00003 0.00000 -0.00004 -0.00004 -0.31379 D76 2.82972 -0.00003 0.00000 -0.00003 -0.00003 2.82969 D77 3.13206 0.00000 0.00000 0.00000 0.00000 3.13207 D78 -0.02845 0.00000 0.00000 0.00000 0.00000 -0.02845 D79 -0.01140 0.00000 0.00000 0.00000 0.00000 -0.01139 D80 3.11128 0.00000 0.00000 0.00000 0.00000 3.11127 D81 -3.13562 0.00000 0.00000 0.00000 0.00000 -3.13562 D82 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00036 D83 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D84 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D85 0.00712 0.00000 0.00000 0.00000 0.00000 0.00712 D86 3.13908 0.00000 0.00000 0.00000 0.00000 3.13908 D87 -3.11580 0.00000 0.00000 0.00000 0.00000 -3.11580 D88 0.01616 0.00000 0.00000 0.00000 0.00000 0.01616 D89 3.13859 -0.00001 0.00000 -0.00001 -0.00001 3.13858 D90 0.00082 0.00000 0.00000 0.00000 0.00000 0.00081 D91 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D92 -3.13117 0.00000 0.00000 0.00000 0.00000 -3.13117 D93 3.14108 0.00000 0.00000 0.00001 0.00001 3.14108 D94 0.00234 0.00000 0.00000 0.00000 0.00000 0.00235 D95 -0.00434 0.00000 0.00000 0.00000 0.00000 -0.00434 D96 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D97 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13528 0.00000 0.00000 0.00000 0.00000 -3.13528 D99 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D100 0.00345 0.00000 0.00000 0.00000 0.00000 0.00345 D101 -3.10934 0.00000 0.00000 0.00000 0.00000 -3.10934 D102 0.02623 0.00000 0.00000 0.00000 0.00000 0.02623 D103 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D104 3.13719 0.00000 0.00000 0.00000 0.00000 3.13719 D105 -0.02287 0.00000 0.00000 0.00000 0.00000 -0.02287 D106 3.10815 0.00000 0.00000 0.00000 0.00000 3.10814 D107 -3.13304 0.00000 0.00000 0.00000 0.00000 -3.13304 D108 -0.00203 0.00000 0.00000 0.00000 0.00000 -0.00203 D109 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D110 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D111 0.00401 0.00000 0.00000 0.00000 0.00000 0.00401 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14068 0.00000 0.00000 0.00000 0.00000 -3.14068 D114 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D115 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D116 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D117 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D118 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D119 -3.14022 0.00000 0.00000 0.00000 0.00000 -3.14022 D120 0.00040 0.00000 0.00000 0.00000 0.00000 0.00040 D121 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D122 0.00093 0.00000 0.00000 0.00000 0.00000 0.00092 D123 -0.00852 0.00000 0.00000 0.00000 0.00000 -0.00852 D124 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 Item Value Threshold Converged? Maximum Force 0.043385 0.000002 NO RMS Force 0.002691 0.000001 NO Maximum Displacement 0.032970 0.000006 NO RMS Displacement 0.003121 0.000004 NO Predicted change in Energy=-2.065642D-04 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) 1.7338 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7183 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3551 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3441 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4038 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9738 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3522 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3446 -DE/DX = 0.0 ! ! R9 R(5,12) 1.447 -DE/DX = 0.0 ! ! R10 R(6,10) 1.32 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3595 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3209 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3026 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3796 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1692 -DE/DX = 0.0434 ! ! R16 R(10,32) 1.0807 -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) 1.0905 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0904 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5639 -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) 1.5064 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0922 -DE/DX = 0.0 ! ! R26 R(15,46) 1.092 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0924 -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) 1.0797 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4748 -DE/DX = 0.0001 ! ! R32 R(19,23) 1.4358 -DE/DX = 0.0008 ! ! R33 R(20,21) 1.4001 -DE/DX = -0.0001 ! ! R34 R(20,25) 1.3997 -DE/DX = -0.0001 ! ! R35 R(21,22) 1.3856 -DE/DX = 0.0001 ! ! R36 R(21,37) 1.0845 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3995 -DE/DX = -0.0003 ! ! R38 R(22,38) 1.0839 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3989 -DE/DX = -0.0003 ! ! R40 R(24,25) 1.3862 -DE/DX = 0.0001 ! ! R41 R(24,39) 1.084 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0836 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3937 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3948 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3854 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0816 -DE/DX = 0.0 ! ! R47 R(28,29) 1.385 -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) 1.3842 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0834 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5575 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.679 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.5955 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9798 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.3114 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4412 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3061 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.1929 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.1323 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.6161 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2503 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5236 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8595 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.6155 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.9907 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.9693 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5229 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6198 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.887 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.719 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6811 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5484 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.0869 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.7386 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.3128 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4282 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.3705 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4061 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9873 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7174 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.0104 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.27 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1323 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3511 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5018 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.803 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6477 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.3516 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7082 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.9031 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.3832 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3557 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8925 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7392 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.1791 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.2747 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5435 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.0989 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7812 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.1199 -DE/DX = -0.0001 ! ! A51 A(20,21,22) 120.694 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.3258 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9715 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.6491 -DE/DX = 0.0001 ! ! A55 A(21,22,38) 120.3022 -DE/DX = 0.0 ! ! A56 A(23,22,38) 120.0464 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.8577 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9478 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.1942 -DE/DX = -0.0001 ! ! A60 A(23,24,25) 119.6595 -DE/DX = 0.0001 ! ! A61 A(23,24,39) 120.0363 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.304 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.6804 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.4628 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8558 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2582 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6074 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.1098 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9264 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6637 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.409 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5703 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9416 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.488 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1655 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.424 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4104 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2596 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.3889 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3515 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.4056 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5412 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0506 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9695 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0429 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0121 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.1883 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4579 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3616 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 71.6901 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.4497 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.7934 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3133 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.7882 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.3832 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.9935 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.4765 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 3.9132 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -91.023 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.265 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.1396 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 84.6835 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -38.0285 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -155.1539 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1541 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4494 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0648 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.661 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2654 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.8576 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4797 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.6514 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.8557 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.703 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.1761 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.8029 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.9536 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.9463 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.427 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.8165 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.0042 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.6226 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.8661 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.5811 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.5677 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.2383 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.3132 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.538 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.656 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.7431 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.1082 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.9142 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.6941 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.839 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 117.0612 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.0837 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.1144 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.7407 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.6169 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7574 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4268 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.9289 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.2115 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.0273 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.6655 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.194 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.6218 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.9336 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -44.9696 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -100.9501 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 78.1467 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.9129 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -162.9904 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.8294 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.7772 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8718 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.5215 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 162.6558 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.2364 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.9787 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.1291 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.4543 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.63 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6528 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2629 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.658 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0204 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4476 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9148 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.4082 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8561 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.522 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9259 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8274 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0466 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3781 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4027 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9708 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1344 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2486 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.915 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0021 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6383 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8339 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.1977 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.152 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.5031 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0925 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7476 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.3102 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.0835 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.5101 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.1164 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.8823 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.009 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2298 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.6615 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9476 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.009 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0566 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0348 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9793 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9213 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0232 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.4573 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.053 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.4884 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8927 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993603 7.922946 6.674008 2 9 0 -2.011394 10.813025 2.838291 3 9 0 2.402406 9.474350 -0.007583 4 8 0 1.072460 8.392433 4.463487 5 7 0 1.121357 11.162892 5.087395 6 7 0 2.148481 10.897674 5.925968 7 7 0 2.715122 12.533055 4.470254 8 7 0 -0.510397 7.359378 6.485994 9 7 0 3.778802 4.297316 11.973115 10 6 0 3.075271 11.743904 5.516986 11 6 0 1.479736 12.133024 4.228074 12 6 0 -0.103474 10.394437 5.143510 13 6 0 -0.065118 9.168226 4.190284 14 6 0 -1.365468 8.318236 4.370513 15 6 0 -1.374353 7.103244 3.431634 16 6 0 -1.498343 7.857869 5.798726 17 6 0 -2.209575 7.232986 8.038414 18 6 0 -0.890430 7.007457 7.764697 19 6 0 2.999220 4.752054 11.272118 20 6 0 0.110723 6.431815 8.681857 21 6 0 -0.112078 6.393270 10.063659 22 6 0 0.829321 5.840331 10.916684 23 6 0 2.019264 5.322546 10.392241 24 6 0 2.257669 5.363781 9.014216 25 6 0 1.306841 5.915553 8.169965 26 6 0 0.058610 9.653355 2.748512 27 6 0 1.182793 9.327532 1.991938 28 6 0 1.305849 9.803414 0.696685 29 6 0 0.344238 10.604955 0.104121 30 6 0 -0.782980 10.936321 0.847608 31 6 0 -0.904284 10.459508 2.141466 32 1 0 4.043311 11.798190 5.994449 33 1 0 0.818043 12.511915 3.462510 34 1 0 0.912827 7.953539 5.317959 35 1 0 -2.220515 8.955872 4.135332 36 1 0 -2.758280 7.018027 8.943160 37 1 0 -1.019351 6.813083 10.483931 38 1 0 0.651364 5.815892 11.985577 39 1 0 3.180715 4.963279 8.610986 40 1 0 1.485538 5.943846 7.101630 41 1 0 1.957304 8.707999 2.423488 42 1 0 0.475464 10.959879 -0.910792 43 1 0 -1.567215 11.560185 0.435839 44 1 0 -0.942404 11.046140 4.897317 45 1 0 -0.212049 10.058913 6.175275 46 1 0 -0.493756 6.483007 3.611258 47 1 0 -2.269794 6.500302 3.599031 48 1 0 -1.367233 7.426053 2.388170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.902042 0.000000 3 F 8.727395 5.419657 0.000000 4 O 4.651848 4.243899 4.788503 0.000000 5 N 5.472430 3.872339 5.518248 2.840263 0.000000 6 N 5.987453 5.181262 6.107156 3.094011 1.352231 7 N 7.661538 5.287888 5.431804 4.454563 2.190501 8 N 2.553285 5.242747 7.424558 2.768244 4.368686 9 N 9.332266 12.626395 13.123768 8.971555 10.080243 10 C 7.264272 5.823754 6.010365 4.043942 2.083243 11 C 6.611967 3.982698 5.085337 3.770055 1.344628 12 C 4.099212 3.021491 5.801702 2.419353 1.447026 13 C 4.036785 2.884655 4.878983 1.403773 2.488217 14 C 2.848362 2.998148 5.890773 2.440829 3.845815 15 C 3.715760 3.810558 5.631542 2.951885 5.044885 16 C 1.733826 4.214303 7.179282 2.945786 4.276915 17 C 1.718239 6.316426 9.541077 4.989607 5.936985 18 C 2.539893 6.325218 8.794127 4.082779 5.336935 19 C 8.192136 11.531308 12.242872 7.957526 9.103626 20 C 3.986448 7.605632 9.487634 4.750117 6.026992 21 C 4.704554 8.680299 10.828001 6.063144 7.002419 22 C 6.078843 9.902413 11.619824 6.943781 7.899086 23 C 6.761373 10.171220 11.204490 6.743202 7.940861 24 C 6.292992 9.276918 9.915170 5.593442 7.095127 25 C 4.976076 7.963835 8.985410 4.464062 6.088614 26 C 5.264963 2.374408 3.622359 2.357743 2.979683 27 C 6.429379 3.622958 2.346721 2.644832 3.599191 28 C 7.599331 4.075523 1.344141 4.029160 4.600060 29 C 7.842051 3.614966 2.350915 4.942634 5.074271 30 C 6.922010 2.342439 3.607685 4.794643 4.653346 31 C 5.598511 1.355075 4.064868 3.684032 3.643689 32 H 8.062101 6.898648 6.642077 4.771685 3.124766 33 H 6.775027 3.358808 4.876325 4.246977 2.133568 34 H 4.135214 4.782937 5.735252 0.973773 3.224375 35 H 2.847714 2.274877 6.229283 3.356909 4.116488 36 H 2.454242 7.226983 10.619887 6.052358 6.862829 37 H 4.432266 8.685592 11.351768 6.566261 7.254384 38 H 6.777774 10.757995 12.660425 7.962269 8.740493 39 H 7.115736 9.721189 9.758855 5.779756 7.422388 40 H 4.915526 7.356188 7.990370 3.622984 5.606087 41 H 6.572268 4.511514 2.587569 2.245913 3.717756 42 H 8.876180 4.501294 2.595320 5.985905 6.036277 43 H 7.360628 2.554862 4.506131 5.764068 5.387322 44 H 4.137437 2.331667 6.141361 3.360066 2.075782 45 H 3.542334 3.865461 6.738310 2.712441 2.044560 46 H 4.207505 4.652930 5.516511 2.612515 5.166130 47 H 3.464577 4.386921 6.609242 3.936764 5.954401 48 H 4.610899 3.476942 4.913790 3.345584 5.238594 6 7 8 9 10 6 N 0.000000 7 N 2.261560 0.000000 8 N 4.461256 6.421379 0.000000 9 N 9.098938 11.191592 7.608020 0.000000 10 C 1.319966 1.359454 5.746308 9.880700 0.000000 11 C 2.203668 1.320929 5.643273 11.254763 2.087688 12 C 2.436553 3.601589 3.343565 9.944369 3.473466 13 C 3.302061 4.373807 2.956431 9.953590 4.272739 14 C 4.628259 5.867356 2.475038 10.021521 5.724488 15 C 5.747152 6.876437 3.184515 10.362680 6.758962 16 C 4.749309 6.432378 1.302638 8.868420 6.008210 17 C 6.073305 8.066916 2.305036 7.743430 7.391589 18 C 5.267798 7.374658 1.379622 6.845245 6.573653 19 C 8.189855 10.338764 6.482480 1.142774 9.056118 20 C 5.629501 7.857838 2.463327 5.370593 6.857349 21 C 6.520758 8.773608 3.727160 4.814353 7.711077 22 C 7.226628 9.481838 4.871691 3.492332 8.309826 23 C 7.144673 9.356580 5.080024 2.578029 8.131242 24 C 6.338231 8.500315 4.246941 3.493748 7.321548 25 C 5.528600 7.711190 2.867533 4.815936 6.643442 26 C 4.001514 4.279500 4.422088 11.296915 4.597291 27 C 4.344478 4.331912 5.190092 11.474591 4.674002 28 C 5.408588 4.865882 6.541265 12.790250 5.489231 29 C 6.102038 5.329332 7.210580 13.872835 6.168861 30 C 5.863846 5.282977 6.682829 13.735471 6.110760 31 C 4.881989 4.777337 5.351716 12.512603 5.374074 32 H 2.099047 2.151112 6.378160 9.595704 1.080750 33 H 3.231789 2.148233 6.120036 12.193283 3.147347 34 H 3.250299 4.993880 1.934657 8.116211 4.368368 35 H 5.105399 6.104828 3.316460 10.914431 6.142267 36 H 6.944884 8.965520 3.347710 7.701710 8.252448 37 H 6.891595 9.101027 4.067061 5.618633 8.108605 38 H 8.048897 10.288802 5.829019 3.476651 9.102709 39 H 6.594837 8.640830 4.886839 3.479243 7.453913 40 H 5.134402 7.200951 2.523192 5.630407 6.219246 41 H 4.135044 4.403929 4.940879 10.675550 4.476193 42 H 7.038760 6.037103 8.285407 14.876050 6.977824 43 H 6.662344 5.963337 7.440968 14.643699 6.885091 44 H 3.260941 3.971246 4.037664 10.858330 4.124630 45 H 2.517495 4.194855 2.733687 9.096035 3.752201 46 H 5.641683 6.902018 3.005397 9.641196 6.636776 47 H 6.653771 7.874168 3.488272 10.562384 7.729401 48 H 6.076875 6.861644 4.186976 11.319976 6.940401 11 12 13 14 15 11 C 0.000000 12 C 2.523343 0.000000 13 C 3.343356 1.553610 0.000000 14 C 4.761101 2.549659 1.563930 0.000000 15 C 5.837707 3.921429 2.560039 1.535506 0.000000 16 C 5.441770 2.968021 2.521559 1.506448 2.487561 17 C 7.220809 4.776077 4.811648 3.917114 4.683679 18 C 6.663094 4.354487 4.257522 3.669371 4.361054 19 C 10.315334 8.889490 8.890732 8.910685 9.280594 20 C 7.363027 5.316780 5.262423 4.932080 5.497373 21 C 8.338628 6.341710 6.496086 6.139088 6.788311 22 C 9.206440 7.412121 7.557736 7.335494 7.904246 23 C 9.201666 7.601268 7.589346 7.529394 7.945915 24 C 8.326764 6.772360 6.568064 6.589378 6.883498 25 C 7.363786 5.586486 5.319776 5.229719 5.572360 26 C 3.218301 2.512267 1.526226 2.537997 3.003848 27 C 3.599898 3.567235 2.532861 3.629040 3.682278 28 C 4.234150 4.702100 3.806343 4.778985 4.685547 29 C 4.542173 5.063615 4.350688 5.133642 5.127170 30 C 4.240228 4.382937 3.849022 4.427699 4.660406 31 C 3.583035 3.107699 2.563057 3.125121 3.626293 32 H 3.131152 4.459871 5.201049 6.633411 7.613253 33 H 1.080502 2.856338 3.534102 4.814471 5.836203 34 H 4.356298 2.649770 1.924446 2.494251 3.084221 35 H 4.877987 2.750955 2.166530 1.092243 2.154858 36 H 8.145920 5.734587 5.870801 4.953743 5.683259 37 H 8.583879 6.495001 6.787287 6.305487 7.067186 38 H 10.038487 8.267209 8.515755 8.265503 8.884298 39 H 8.573709 7.232341 6.910833 7.064356 7.221757 40 H 6.823730 5.115364 4.612711 4.607056 4.795003 41 H 3.900692 3.806494 2.724623 3.870871 3.832954 42 H 5.365890 6.108147 5.433528 6.185426 6.095254 43 H 4.898275 5.065932 4.698257 5.102214 5.373668 44 H 2.737876 1.090473 2.189997 2.810331 4.228621 45 H 3.309935 1.090369 2.180619 2.759981 4.196962 46 H 6.016463 4.218934 2.780181 2.168967 1.091975 47 H 6.795751 4.716211 3.511125 2.172067 1.092418 48 H 5.800522 4.242674 2.824586 2.173862 1.092279 16 17 18 19 20 16 C 0.000000 17 C 2.431570 0.000000 18 C 2.226611 1.365990 0.000000 19 C 7.735126 6.613881 5.702475 0.000000 20 C 3.596549 2.537652 1.474739 4.227820 0.000000 21 C 4.717673 3.034179 2.503655 3.719427 1.400180 22 C 5.973439 4.411215 3.775546 2.453394 2.420886 23 C 6.316787 5.203208 4.267228 1.435255 2.792565 24 C 5.537822 4.939877 3.764771 2.454023 2.420854 25 C 4.155048 3.757409 2.486865 3.720380 1.399735 26 C 3.866740 6.243870 5.750092 10.262640 6.751712 27 C 4.882626 7.242593 6.557876 10.505053 7.368142 28 C 6.138360 8.536175 7.911877 11.841601 8.749798 29 C 6.585599 8.991392 8.552825 12.885244 9.541864 30 C 5.873856 8.213255 7.955730 12.697267 9.081009 31 C 4.527359 6.847497 6.598300 11.453435 7.747855 32 H 6.802527 8.007339 7.101176 8.865210 7.175332 33 H 5.699447 7.613965 7.192131 11.223322 8.044221 34 H 2.460494 4.203507 3.183289 7.074924 3.778203 35 H 2.119911 4.266439 4.328711 9.790375 5.698809 36 H 3.490020 1.079745 2.208563 6.611164 2.939915 37 H 4.824123 2.752001 2.729219 4.584539 2.160997 38 H 6.860614 5.076734 4.648955 2.674548 3.403854 39 H 6.179080 5.876617 4.633475 2.675664 3.403890 40 H 3.776849 4.024091 2.686289 4.593971 2.150662 41 H 4.904738 7.146044 6.287285 9.748504 6.910720 42 H 7.650884 10.059198 9.630753 13.904306 10.613921 43 H 6.517089 8.771341 8.654336 13.587785 9.854565 44 H 3.359565 5.100231 4.953335 9.787236 6.060017 45 H 2.577001 3.930300 3.506828 8.028250 4.420743 46 H 2.772086 4.806892 4.205170 8.595689 5.106760 47 H 2.697551 4.499841 4.417309 9.470752 5.613080 48 H 3.440283 5.715949 5.413835 10.253815 6.540899 21 22 23 24 25 21 C 0.000000 22 C 1.385505 0.000000 23 C 2.407703 1.399681 0.000000 24 C 2.788705 2.426244 1.399103 0.000000 25 C 2.414047 2.788934 2.407844 1.386105 0.000000 26 C 8.010535 9.047219 9.001481 7.905400 6.702342 27 C 8.685578 9.588358 9.343697 8.135052 7.058683 28 C 10.068754 10.971849 10.704715 9.476161 8.424095 29 C 10.823073 11.825754 11.685673 10.512893 9.379495 30 C 10.296846 11.399777 11.422218 10.343705 9.120985 31 C 8.939968 10.067106 10.149423 9.121352 7.866346 32 H 7.939704 8.369840 8.085252 7.328652 6.842994 33 H 9.048653 10.003743 10.057392 9.164594 8.118562 34 H 5.099661 5.984843 5.821912 4.709327 3.527403 35 H 6.793932 8.061937 8.386042 7.533974 6.161497 36 H 2.940787 4.260592 5.272516 5.282170 4.282346 37 H 1.084443 2.133333 3.385749 3.872906 3.401643 38 H 2.147085 1.083881 2.157143 3.407874 3.872787 39 H 3.872675 3.408008 2.156596 1.083979 2.147726 40 H 3.395287 3.872463 3.391017 2.142579 1.083546 41 H 8.246971 9.034946 8.658300 7.396737 6.422060 42 H 11.901164 12.892796 12.724834 11.532491 10.420967 43 H 11.023129 12.178187 12.284173 11.252276 9.996938 44 H 7.002124 8.153051 8.469073 7.712232 6.487854 45 H 5.344761 6.431317 6.722703 6.016923 4.842855 46 H 6.464304 7.452035 7.324184 6.165628 4.934163 47 H 6.816056 7.974216 8.119780 7.149394 5.833325 48 H 7.845712 8.948459 8.941938 7.829264 6.546864 26 27 28 29 30 26 C 0.000000 27 C 1.393682 0.000000 28 C 2.405850 1.385383 0.000000 29 C 2.824877 2.428752 1.385026 0.000000 30 C 2.442890 2.786028 2.381063 1.390394 0.000000 31 C 1.394831 2.378995 2.720761 2.393896 1.384246 32 H 5.569045 5.505162 6.288015 7.057118 7.108156 33 H 3.042679 3.526459 3.901758 3.890984 3.447243 34 H 3.197049 3.608761 4.993263 5.876853 5.635316 35 H 2.757565 4.039155 4.997786 5.054512 4.098514 36 H 7.297499 8.317773 9.606241 10.030966 9.208301 37 H 8.310587 9.126108 10.494705 11.134547 10.484069 38 H 10.020022 10.605982 11.990319 12.813994 12.342224 39 H 8.130987 8.176196 9.464575 10.594378 10.566841 40 H 5.894592 6.135955 7.480098 8.484906 8.317678 41 H 2.145781 1.081631 2.146200 3.402923 3.867554 42 H 3.907848 3.404513 2.147308 1.083162 2.162454 43 H 3.409951 3.868943 3.377689 2.162441 1.083413 44 H 2.749407 3.988897 4.923852 4.982451 4.054334 45 H 3.461277 4.469990 5.690715 6.120991 5.429535 46 H 3.331748 3.677544 4.770578 5.476559 5.249134 47 H 4.010810 4.743030 5.667397 5.991305 5.427634 48 H 2.669035 3.205503 3.957061 4.272169 3.877713 31 32 33 34 35 31 C 0.000000 32 H 6.412195 0.000000 33 H 2.987297 4.162028 0.000000 34 H 4.435299 5.003889 4.922445 0.000000 35 H 2.822921 7.125350 4.725565 3.495871 0.000000 36 H 7.845006 8.820799 8.544613 5.243500 5.211492 37 H 9.105294 8.404600 9.227842 5.632160 6.807280 38 H 10.994986 9.120680 10.840073 7.006784 8.929362 39 H 9.420744 7.369284 9.437739 4.992894 8.071280 40 H 7.120792 6.483934 7.538453 2.747425 5.621926 41 H 3.366899 5.162603 4.104541 3.168297 4.521728 42 H 3.386792 7.817586 4.653165 6.930131 6.061989 43 H 2.135447 7.901443 3.969380 6.556951 4.571159 44 H 2.817854 5.160100 2.703024 3.630840 2.565815 45 H 4.112332 4.600639 3.799659 2.536323 3.067899 46 H 4.259269 7.383478 6.171764 2.655894 3.061276 47 H 4.434458 8.582596 6.759650 3.898165 2.513936 48 H 3.078478 7.835485 5.638761 3.749744 2.474068 36 37 38 39 40 36 H 0.000000 37 H 2.332349 0.000000 38 H 4.725156 2.457767 0.000000 39 H 6.293170 4.956839 4.302607 0.000000 40 H 4.749220 4.297674 4.956325 2.472507 0.000000 41 H 8.221853 8.798974 10.074885 7.335175 5.454184 42 H 11.094849 12.217615 13.885528 11.573325 9.506826 43 H 9.717219 11.126513 13.088752 11.528010 9.235547 44 H 5.990989 7.009633 8.952040 8.233628 6.065253 45 H 4.836472 5.454509 7.246262 6.588552 4.546835 46 H 5.817516 6.900641 8.478536 6.388160 4.048580 47 H 5.391324 7.004519 8.907061 7.562418 5.165304 48 H 6.713374 8.126383 9.938691 8.091509 5.705432 41 42 43 44 45 41 H 0.000000 42 H 4.287684 0.000000 43 H 4.950550 2.519190 0.000000 44 H 4.471581 5.979291 4.534249 0.000000 45 H 4.539490 7.176125 6.085345 1.772346 0.000000 46 H 3.516971 6.436668 6.083858 4.762081 4.409155 47 H 4.911638 6.911062 6.008479 4.910413 4.851294 48 H 3.563310 5.173645 4.576312 4.425079 4.754846 46 47 48 46 H 0.000000 47 H 1.776164 0.000000 48 H 1.774328 1.771389 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2321799 0.0730458 0.0655535 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09735 -24.85448 -24.84130 -19.27557 -14.54559 Alpha occ. eigenvalues -- -14.47881 -14.47813 -14.46026 -14.44668 -10.39816 Alpha occ. eigenvalues -- -10.39363 -10.38994 -10.38891 -10.36764 -10.35985 Alpha occ. eigenvalues -- -10.35468 -10.35175 -10.34984 -10.34826 -10.34591 Alpha occ. eigenvalues -- -10.34122 -10.33527 -10.33399 -10.33233 -10.33158 Alpha occ. eigenvalues -- -10.32522 -10.32492 -10.32235 -10.32218 -10.31837 Alpha occ. eigenvalues -- -10.29824 -8.11701 -6.06609 -6.06235 -6.05934 Alpha occ. eigenvalues -- -1.34036 -1.33063 -1.18860 -1.14430 -1.09340 Alpha occ. eigenvalues -- -1.02444 -1.00976 -0.98773 -0.98537 -0.94906 Alpha occ. eigenvalues -- -0.93180 -0.92008 -0.90527 -0.88173 -0.87137 Alpha occ. eigenvalues -- -0.86042 -0.84343 -0.83541 -0.77518 -0.76095 Alpha occ. eigenvalues -- -0.74588 -0.73217 -0.72714 -0.72188 -0.70312 Alpha occ. eigenvalues -- -0.69079 -0.68883 -0.65889 -0.65709 -0.63973 Alpha occ. eigenvalues -- -0.63223 -0.62973 -0.61679 -0.60983 -0.59481 Alpha occ. eigenvalues -- -0.58273 -0.57510 -0.57140 -0.56347 -0.55788 Alpha occ. eigenvalues -- -0.55305 -0.55181 -0.54033 -0.53470 -0.53315 Alpha occ. eigenvalues -- -0.52678 -0.52410 -0.52116 -0.51434 -0.51340 Alpha occ. eigenvalues -- -0.50468 -0.49878 -0.49475 -0.48818 -0.47326 Alpha occ. eigenvalues -- -0.47214 -0.46652 -0.46578 -0.45849 -0.45501 Alpha occ. eigenvalues -- -0.44886 -0.44784 -0.44415 -0.43277 -0.42832 Alpha occ. eigenvalues -- -0.42477 -0.41853 -0.38611 -0.38469 -0.37266 Alpha occ. eigenvalues -- -0.37062 -0.36848 -0.36626 -0.35222 -0.34569 Alpha occ. eigenvalues -- -0.34063 -0.32209 -0.30926 Alpha virt. eigenvalues -- -0.00272 0.03130 0.04351 0.04987 0.06421 Alpha virt. eigenvalues -- 0.07927 0.08164 0.10593 0.11132 0.12876 Alpha virt. eigenvalues -- 0.15193 0.16096 0.17337 0.17809 0.18053 Alpha virt. eigenvalues -- 0.19168 0.20020 0.20670 0.20730 0.21591 Alpha virt. eigenvalues -- 0.22364 0.22655 0.23125 0.23471 0.24388 Alpha virt. eigenvalues -- 0.24566 0.24778 0.25405 0.25566 0.25778 Alpha virt. eigenvalues -- 0.26104 0.26866 0.27182 0.27931 0.28793 Alpha virt. eigenvalues -- 0.29835 0.30286 0.30690 0.31281 0.32045 Alpha virt. eigenvalues -- 0.32535 0.33429 0.33892 0.34568 0.35567 Alpha virt. eigenvalues -- 0.36115 0.37236 0.37813 0.38261 0.39230 Alpha virt. eigenvalues -- 0.40159 0.40499 0.41531 0.42423 0.43870 Alpha virt. eigenvalues -- 0.44457 0.46242 0.46809 0.47400 0.48072 Alpha virt. eigenvalues -- 0.51006 0.51123 0.52362 0.54040 0.55278 Alpha virt. eigenvalues -- 0.56542 0.57015 0.57568 0.58231 0.58927 Alpha virt. eigenvalues -- 0.59472 0.60420 0.60700 0.60739 0.61774 Alpha virt. eigenvalues -- 0.61825 0.62592 0.62744 0.63639 0.64004 Alpha virt. eigenvalues -- 0.64337 0.64896 0.65291 0.65820 0.66210 Alpha virt. eigenvalues -- 0.66275 0.66606 0.66889 0.67513 0.67639 Alpha virt. eigenvalues -- 0.67850 0.68526 0.68787 0.69649 0.70077 Alpha virt. eigenvalues -- 0.71249 0.71383 0.72774 0.73059 0.73438 Alpha virt. eigenvalues -- 0.73510 0.74265 0.74726 0.75511 0.76502 Alpha virt. eigenvalues -- 0.78003 0.78129 0.78461 0.79458 0.80503 Alpha virt. eigenvalues -- 0.80672 0.81497 0.82060 0.83027 0.84643 Alpha virt. eigenvalues -- 0.84714 0.85575 0.86178 0.86387 0.86801 Alpha virt. eigenvalues -- 0.87219 0.87428 0.87868 0.88443 0.89289 Alpha virt. eigenvalues -- 0.89865 0.90198 0.90413 0.90788 0.91924 Alpha virt. eigenvalues -- 0.92039 0.92234 0.92971 0.93330 0.94187 Alpha virt. eigenvalues -- 0.94698 0.95043 0.95804 0.96257 0.96480 Alpha virt. eigenvalues -- 0.97011 0.97470 0.98121 0.98772 0.99729 Alpha virt. eigenvalues -- 1.00427 1.00612 1.01828 1.02348 1.02501 Alpha virt. eigenvalues -- 1.03767 1.04297 1.04352 1.05983 1.06970 Alpha virt. eigenvalues -- 1.08230 1.08690 1.09637 1.10012 1.10339 Alpha virt. eigenvalues -- 1.12080 1.13490 1.14559 1.16833 1.18073 Alpha virt. eigenvalues -- 1.18414 1.18835 1.19381 1.20213 1.21311 Alpha virt. eigenvalues -- 1.22245 1.23335 1.24629 1.25352 1.26062 Alpha virt. eigenvalues -- 1.26931 1.27957 1.28653 1.28875 1.29988 Alpha virt. eigenvalues -- 1.30643 1.31575 1.32907 1.34676 1.35235 Alpha virt. eigenvalues -- 1.36219 1.36888 1.37264 1.38917 1.39465 Alpha virt. eigenvalues -- 1.41096 1.41538 1.42642 1.43432 1.43804 Alpha virt. eigenvalues -- 1.44507 1.45119 1.45431 1.45825 1.45936 Alpha virt. eigenvalues -- 1.46387 1.47292 1.48621 1.48906 1.50312 Alpha virt. eigenvalues -- 1.51169 1.51495 1.52203 1.53500 1.55119 Alpha virt. eigenvalues -- 1.55186 1.56539 1.57461 1.58616 1.58748 Alpha virt. eigenvalues -- 1.59366 1.59569 1.60534 1.61665 1.62466 Alpha virt. eigenvalues -- 1.63730 1.65002 1.67871 1.68532 1.71003 Alpha virt. eigenvalues -- 1.71819 1.74503 1.74795 1.76432 1.77663 Alpha virt. eigenvalues -- 1.78484 1.81674 1.83526 1.83729 1.84246 Alpha virt. eigenvalues -- 1.84818 1.85747 1.86178 1.87476 1.88429 Alpha virt. eigenvalues -- 1.88531 1.88964 1.90082 1.90423 1.91366 Alpha virt. eigenvalues -- 1.91612 1.92520 1.93416 1.94243 1.95198 Alpha virt. eigenvalues -- 1.95399 1.96479 1.96973 1.98091 1.98886 Alpha virt. eigenvalues -- 1.99837 2.00516 2.01363 2.01818 2.02005 Alpha virt. eigenvalues -- 2.02567 2.02637 2.03158 2.03864 2.04693 Alpha virt. eigenvalues -- 2.05077 2.05378 2.05742 2.06315 2.07063 Alpha virt. eigenvalues -- 2.08648 2.09234 2.10849 2.11399 2.13308 Alpha virt. eigenvalues -- 2.13642 2.14748 2.15160 2.15666 2.16451 Alpha virt. eigenvalues -- 2.17741 2.18182 2.18653 2.19426 2.19632 Alpha virt. eigenvalues -- 2.20281 2.21955 2.23027 2.23655 2.24790 Alpha virt. eigenvalues -- 2.25245 2.26629 2.29339 2.30941 2.31091 Alpha virt. eigenvalues -- 2.31509 2.32522 2.33307 2.34882 2.35009 Alpha virt. eigenvalues -- 2.36013 2.36434 2.37082 2.37672 2.38350 Alpha virt. eigenvalues -- 2.38852 2.40399 2.40778 2.41178 2.41935 Alpha virt. eigenvalues -- 2.43414 2.43827 2.44335 2.44995 2.45621 Alpha virt. eigenvalues -- 2.47599 2.48127 2.48778 2.48970 2.49889 Alpha virt. eigenvalues -- 2.49998 2.52109 2.52948 2.53265 2.54246 Alpha virt. eigenvalues -- 2.55915 2.57153 2.57407 2.58017 2.58594 Alpha virt. eigenvalues -- 2.59395 2.59916 2.60765 2.61757 2.62477 Alpha virt. eigenvalues -- 2.64164 2.65412 2.66339 2.66502 2.67214 Alpha virt. eigenvalues -- 2.67585 2.68297 2.69966 2.70796 2.71567 Alpha virt. eigenvalues -- 2.72049 2.72917 2.73562 2.74143 2.74572 Alpha virt. eigenvalues -- 2.75311 2.77119 2.77266 2.78926 2.79376 Alpha virt. eigenvalues -- 2.80448 2.81672 2.83232 2.83818 2.84149 Alpha virt. eigenvalues -- 2.86175 2.86298 2.88362 2.89882 2.91474 Alpha virt. eigenvalues -- 2.92063 2.93021 2.93448 2.94679 2.96825 Alpha virt. eigenvalues -- 2.98388 2.99784 3.00303 3.01956 3.03028 Alpha virt. eigenvalues -- 3.04570 3.05849 3.10895 3.12482 3.13854 Alpha virt. eigenvalues -- 3.14576 3.15174 3.16636 3.17551 3.21638 Alpha virt. eigenvalues -- 3.23292 3.26180 3.26631 3.27728 3.30182 Alpha virt. eigenvalues -- 3.31934 3.33906 3.37094 3.38315 3.41992 Alpha virt. eigenvalues -- 3.45330 3.45481 3.47298 3.48399 3.54732 Alpha virt. eigenvalues -- 3.55759 3.56811 3.57403 3.58189 3.60220 Alpha virt. eigenvalues -- 3.61261 3.66282 3.67961 3.86063 3.88096 Alpha virt. eigenvalues -- 3.92650 4.03897 4.12072 4.14924 4.15152 Alpha virt. eigenvalues -- 4.18471 4.20117 4.21599 4.23896 4.24392 Alpha virt. eigenvalues -- 4.28062 4.31192 4.34312 4.35171 4.39649 Alpha virt. eigenvalues -- 4.42608 4.47442 4.49139 4.51139 4.52975 Alpha virt. eigenvalues -- 4.54511 4.55877 4.61202 4.72549 4.73374 Alpha virt. eigenvalues -- 4.77218 4.84046 4.94946 5.00106 5.39556 Alpha virt. eigenvalues -- 5.86165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.286280 -0.000063 0.000000 -0.000373 -0.000013 -0.000002 2 F -0.000063 9.104405 0.000000 0.000018 -0.000091 -0.000001 3 F 0.000000 0.000000 9.099147 0.000000 0.000000 0.000000 4 O -0.000373 0.000018 0.000000 8.237060 -0.002494 0.003260 5 N -0.000013 -0.000091 0.000000 -0.002494 6.704156 0.295516 6 N -0.000002 -0.000001 0.000000 0.003260 0.295516 6.768357 7 N 0.000000 0.000000 0.000000 -0.000047 -0.077915 -0.069591 8 N -0.082064 0.000000 0.000000 -0.018805 0.000013 -0.000033 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000311 -0.119876 0.484510 11 C 0.000000 0.000007 -0.000001 0.000621 0.387812 -0.105968 12 C 0.001328 -0.005906 0.000000 -0.058214 0.245234 -0.048960 13 C 0.001312 0.002354 -0.000031 0.233413 -0.053205 -0.002187 14 C -0.053414 -0.007498 0.000000 -0.045401 0.003692 0.000003 15 C 0.000352 -0.000120 0.000000 -0.004736 -0.000088 0.000000 16 C 0.324575 0.000283 0.000000 -0.009109 0.000050 -0.000033 17 C 0.311694 0.000000 0.000000 -0.000041 0.000000 0.000001 18 C -0.077628 0.000000 0.000000 0.000433 0.000000 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.003339 0.000000 0.000000 0.000094 0.000000 -0.000002 21 C 0.000205 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 0.000049 0.000000 0.000000 -0.000117 0.000000 0.000002 26 C -0.000191 -0.061451 0.003478 -0.052680 -0.003864 0.000006 27 C 0.000003 0.002737 -0.036931 -0.006612 0.000602 0.000044 28 C 0.000000 -0.000075 0.283618 0.000839 -0.000023 0.000002 29 C 0.000000 0.002877 -0.042146 -0.000005 0.000019 0.000000 30 C 0.000000 -0.042769 0.003198 -0.000056 0.000004 0.000001 31 C -0.000021 0.281417 0.000107 0.002807 -0.001201 -0.000013 32 H 0.000000 0.000000 0.000000 0.000003 0.004894 -0.045573 33 H 0.000000 0.000004 0.000000 0.000019 -0.042098 0.002842 34 H 0.000919 0.000001 0.000000 0.289348 -0.000515 0.001991 35 H -0.002067 0.015767 0.000000 0.003250 0.000010 -0.000002 36 H -0.026911 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000030 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 0.000029 0.000000 0.000000 0.000105 0.000000 -0.000004 41 H 0.000000 -0.000013 -0.000847 0.015248 -0.000050 0.000017 42 H 0.000000 -0.000016 -0.001045 0.000000 0.000000 0.000000 43 H 0.000000 -0.000098 -0.000016 0.000000 0.000000 0.000000 44 H 0.000133 0.013257 0.000000 0.003164 -0.032955 0.002701 45 H -0.000919 0.000127 0.000000 -0.002186 -0.032581 0.004752 46 H 0.000116 -0.000005 0.000000 0.010984 -0.000002 0.000000 47 H 0.002427 -0.000002 0.000000 0.000159 0.000001 0.000000 48 H -0.000210 0.000060 0.000000 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.082064 0.000000 0.000000 0.000000 0.001328 2 F 0.000000 0.000000 0.000000 0.000000 0.000007 -0.005906 3 F 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 4 O -0.000047 -0.018805 0.000000 0.000311 0.000621 -0.058214 5 N -0.077915 0.000013 0.000000 -0.119876 0.387812 0.245234 6 N -0.069591 -0.000033 0.000000 0.484510 -0.105968 -0.048960 7 N 6.745924 0.000000 0.000000 0.460766 0.517523 0.005492 8 N 0.000000 6.932527 0.000000 0.000000 -0.000003 -0.005759 9 N 0.000000 0.000000 6.661946 0.000000 0.000000 0.000000 10 C 0.460766 0.000000 0.000000 4.698805 -0.123653 0.007770 11 C 0.517523 -0.000003 0.000000 -0.123653 4.693525 -0.035731 12 C 0.005492 -0.005759 0.000000 0.007770 -0.035731 5.039252 13 C 0.000068 -0.002149 0.000000 0.000271 -0.004780 0.340155 14 C 0.000000 -0.060159 0.000000 0.000006 0.000126 -0.067945 15 C 0.000000 -0.004170 0.000000 0.000000 0.000000 0.004896 16 C 0.000000 0.421168 0.000000 0.000001 -0.000009 -0.007058 17 C 0.000000 -0.103404 0.000000 0.000000 0.000000 -0.000078 18 C 0.000000 0.433277 0.000000 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0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.524784 -0.019525 -0.000012 -0.000001 -0.000005 45 H 0.000000 -0.019525 0.517424 -0.000007 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000007 0.544952 -0.025823 -0.024645 47 H 0.000000 -0.000001 -0.000002 -0.025823 0.551183 -0.025318 48 H -0.000001 -0.000005 -0.000002 -0.024645 -0.025318 0.547013 Mulliken charges: 1 1 S 0.311132 2 F -0.305204 3 F -0.308531 4 O -0.600273 5 N -0.275034 6 N -0.291633 7 N -0.515544 8 N -0.521520 9 N -0.500949 10 C 0.180625 11 C 0.264845 12 C -0.100051 13 C 0.264694 14 C -0.158773 15 C -0.355440 16 C 0.074887 17 C -0.388018 18 C 0.263190 19 C 0.262789 20 C 0.073298 21 C -0.156879 22 C -0.120015 23 C 0.045571 24 C -0.116872 25 C -0.146396 26 C -0.037074 27 C -0.189138 28 C 0.362277 29 C -0.187318 30 C -0.181787 31 C 0.324320 32 H 0.162514 33 H 0.182586 34 H 0.352260 35 H 0.157774 36 H 0.204675 37 H 0.156460 38 H 0.174351 39 H 0.174423 40 H 0.164025 41 H 0.177558 42 H 0.171981 43 H 0.173876 44 H 0.172128 45 H 0.172689 46 H 0.146066 47 H 0.142096 48 H 0.143359 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.311132 2 F -0.305204 3 F -0.308531 4 O -0.248013 5 N -0.275034 6 N -0.291633 7 N -0.515544 8 N -0.521520 9 N -0.500949 10 C 0.343139 11 C 0.447431 12 C 0.244766 13 C 0.264694 14 C -0.000999 15 C 0.076081 16 C 0.074887 17 C -0.183343 18 C 0.263190 19 C 0.262789 20 C 0.073298 21 C -0.000419 22 C 0.054336 23 C 0.045571 24 C 0.057551 25 C 0.017629 26 C -0.037074 27 C -0.011580 28 C 0.362277 29 C -0.015337 30 C -0.007911 31 C 0.324320 Electronic spatial extent (au): = 99835.9971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.8503 Y= 0.4946 Z= -2.7466 Tot= 11.2034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.3045 YY= -194.4354 ZZ= -224.1110 XY= -89.3370 XZ= -81.8961 YZ= -6.3416 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3125 YY= 11.1816 ZZ= -18.4940 XY= -89.3370 XZ= -81.8961 YZ= -6.3416 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -286.6111 YYY= -5031.1926 ZZZ= -3772.3486 XYY= -929.8247 XXY= -1656.4808 XXZ= -1190.6806 XZZ= -918.6263 YZZ= -1524.8046 YYZ= -1187.8766 XYZ= -514.5410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4070.4880 YYYY= -92016.9009 ZZZZ= -56951.8121 XXXY= -2118.2195 XXXZ= -2693.6341 YYYX= -10922.7351 YYYZ= -26759.9051 ZZZX= -11518.2071 ZZZY= -23396.3649 XXYY= -15903.1596 XXZZ= -10651.2956 YYZZ= -21317.9925 XXYZ= -8321.2655 YYXZ= -4573.8956 ZZXY= -5006.0667 N-N= 3.127088632605D+03 E-N=-1.045488453541D+04 KE= 1.781735583822D+03 FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g09_D01/g09/l9999.exe at Mon Jan 1 21:30:31 2024. Job cpu time: 6 days 19 hours 41 minutes 9.9 seconds. File lengths (MBytes): RWF= 390 Int= 0 D2E= 0 Chk= 27 Scr= 1